Functional Groups:Acetoxy C 0.0000 0.0000 0.0000 C 1.5016 0.0000 0.0000 O 2.2445 0.9620 0.0000 O 2.0415 -1.2566 0.0006 H -0.4283 -1.0108 -0.0042 H -0.3775 0.5224 0.8887 H -0.3779 0.5291 -0.8846 1 2 1 2 3 2 2 4 1 1 5 1 1 6 1 1 7 1 ========================================= Functional Groups:Aldehyde C 0.0000 0.0000 0.0000 O 1.2098 0.0000 0.0000 H -0.5471 0.9564 0.0000 1 2 2 1 3 1 ========================================= Functional Groups:Amide N 0.0000 0.0000 0.0000 C 1.3957 0.0000 0.0000 O 1.9496 1.0941 0.0000 H -0.5060 -0.8477 0.0612 H -0.5158 0.8459 0.0280 2 3 2 2 1 1 1 4 1 1 5 1 ========================================= Functional Groups:Carboxy C 0.0000 0.0000 0.0000 O 1.2183 0.0000 0.0000 O -0.5856 1.2200 0.0000 H 0.0794 1.9013 0.0012 1 2 2 1 3 1 3 4 1 ========================================= Functional Groups:Cyano C 0.0000 0.0000 0.0000 N 1.1596 0.0000 0.0000 1 2 3 ========================================= Functional Groups:Phenyl C 0.0000 0.0000 0.0000 C 1.3912 0.0000 0.0000 C 2.0872 1.2037 0.0000 C 1.3918 2.4087 0.0001 C 0.0008 2.4093 0.0003 C -0.6952 1.2045 0.0001 H -1.7899 1.2048 -0.0002 H 3.1820 1.2037 -0.0002 H -0.5470 -0.9483 0.0001 H -0.5463 3.3575 0.0006 H 1.9398 3.3565 0.0002 2 1 2 1 6 1 6 5 2 5 4 1 2 3 1 3 4 2 1 9 1 6 7 1 5 10 1 4 11 1 3 8 1 ========================================= Rings:Cyclobutane C 0.0000 0.0000 0.0000 C 1.5421 0.0000 0.0000 C 1.5402 1.5420 0.0000 C -0.0015 1.5404 0.0101 H -0.4584 1.9951 0.9016 H -0.4620 -0.4556 -0.8883 H -0.4608 -0.4703 0.8813 H 2.0049 -0.4607 -0.8851 H 2.0048 -0.4620 0.8845 H 1.9956 2.0041 -0.8882 H 2.0079 2.0048 0.8815 H -0.4691 2.0099 -0.8680 1 2 1 2 3 1 3 4 1 1 4 1 1 6 1 1 7 1 2 8 1 2 9 1 3 10 1 3 11 1 4 5 1 4 12 1 ========================================= Rings:Cyclopentane C 0.0000 0.0000 0.0000 C 1.5232 0.0000 0.0000 C 1.9972 1.4516 0.0000 C 0.7599 2.3469 -0.0049 C -0.4715 1.4494 -0.0019 H -1.1100 1.6575 0.8769 H -0.3954 -0.5439 -0.8780 H -0.3959 -0.5419 0.8790 H 1.9182 -0.5422 -0.8791 H 1.9186 -0.5442 0.8777 H 2.6381 1.6580 -0.8769 H 2.6320 1.6602 0.8809 H 0.7590 3.0228 0.8703 H 0.7602 3.0135 -0.8872 H -1.1118 1.6538 -0.8801 1 2 1 2 3 1 3 4 1 4 5 1 1 5 1 1 7 1 1 8 1 2 9 1 2 10 1 3 11 1 3 12 1 4 13 1 4 14 1 5 6 1 5 15 1 ========================================= Rings:Benzene C 0.0000 0.0000 0.0000 C 1.3912 0.0000 0.0000 C 2.0864 1.2045 0.0000 C 1.3904 2.4093 -0.0001 C -0.0006 2.4087 0.0001 C -0.6960 1.2037 0.0001 H -1.7908 1.2037 0.0003 H -0.5465 -0.9486 -0.0001 H 1.9382 -0.9483 -0.0002 H 3.1811 1.2048 0.0003 H 1.9375 3.3575 -0.0003 H -0.5486 3.3565 0.0001 1 2 2 2 3 1 3 4 2 4 5 1 1 6 1 6 5 2 1 8 1 2 9 1 3 10 1 4 11 1 5 12 1 6 7 1 ========================================= Rings:Cyclohexane - Chair C 0.0000 0.0000 0.0000 C 1.5214 0.0000 0.0000 C 2.0574 1.4242 0.0000 C 1.5119 2.2160 1.1781 C -0.0087 2.2236 1.1623 C -0.5574 0.8043 1.1641 H -1.6631 0.8244 1.1159 H -0.3735 0.4179 -0.9562 H -0.3786 -1.0395 0.0429 H 1.8988 -0.5450 0.8878 H 1.9026 -0.5523 -0.8799 H 1.7862 1.9275 -0.9497 H 3.1637 1.4123 0.0310 H 1.8777 1.7810 2.1293 H 1.8984 3.2527 1.1510 H -0.3051 0.3043 2.1206 H -0.3736 2.7675 0.2682 H -0.3966 2.7827 2.0351 1 2 1 2 3 1 3 4 1 1 6 1 6 5 1 5 4 1 1 8 1 1 9 1 2 10 1 2 11 1 3 12 1 3 13 1 4 14 1 4 15 1 6 7 1 6 16 1 5 17 1 5 18 1 ========================================= Rings:Cyclohexane - Boat C 0.0000 0.0000 0.0000 C 1.5193 0.0000 0.0000 C 2.0781 1.4128 0.0000 C 1.4862 2.2836 -1.1053 C 0.4702 1.5432 -1.9584 C -0.5920 0.8708 -1.1053 H -1.2548 0.2662 -1.7541 H -1.2467 1.6446 -0.6577 H 0.9823 0.7899 -2.5903 H -0.0080 2.2466 -2.6679 H 1.0074 3.1770 -0.6577 H 2.2922 2.6776 -1.7541 H 3.1804 1.3711 -0.0956 H 1.8871 1.8825 0.9851 H 1.8947 -0.5522 0.8838 H 1.8989 -0.5583 -0.8794 H -0.3667 -1.0403 -0.0956 H -0.3665 0.3504 0.9851 1 2 1 2 3 1 3 4 1 1 6 1 6 5 1 5 4 1 1 17 1 1 18 1 2 15 1 2 16 1 3 13 1 3 14 1 4 11 1 4 12 1 6 7 1 6 8 1 5 9 1 5 10 1 ========================================= Rings:Cyclohexane - Half-Chair C 0.0000 0.0000 0.0000 C 1.5256 0.0000 0.0000 C 2.2777 1.3273 0.0000 C 1.4406 2.5939 0.0000 C 0.1249 2.4038 0.7264 C -0.6892 1.3528 0.0000 H -0.8746 1.6868 -1.0412 H -1.6922 1.2583 0.4600 H 0.2992 2.1046 1.7783 H -0.4321 3.3595 0.7703 H 2.0173 3.4199 0.4600 H 1.2414 2.9198 -1.0412 H 2.9399 1.3435 0.8895 H 2.9658 1.3557 -0.8679 H 1.8660 -0.5841 0.8784 H 1.8675 -0.5868 -0.8761 H -0.3639 -0.5846 -0.8679 H -0.3406 -0.5681 0.8895 1 2 1 2 3 1 3 4 1 1 6 1 6 5 1 5 4 1 1 17 1 1 18 1 2 15 1 2 16 1 3 13 1 3 14 1 4 11 1 4 12 1 5 9 1 5 10 1 6 7 1 6 8 1 ========================================= Rings:Cyclohexane - Twist-Boat C 0.0000 0.0000 0.0000 C 1.5183 0.0000 0.0000 C 2.0788 1.4174 0.0000 C 1.1599 2.4071 -0.7065 C 0.3600 1.7372 -1.8096 C -0.5606 0.6556 -1.2566 H -0.7373 -0.1076 -2.0393 H -1.5579 1.0812 -1.0317 H 1.0557 1.2999 -2.5533 H -0.2317 2.4908 -2.3637 H 0.4641 2.8669 0.0236 H 1.7529 3.2453 -1.1200 H 3.0773 1.4144 -0.4788 H 2.2528 1.7593 1.0389 H 1.9002 -0.5579 0.8764 H 1.8851 -0.5533 -0.8876 H -0.3818 -1.0351 0.0894 H -0.3667 0.5310 0.9011 1 2 1 2 3 1 3 4 1 1 6 1 6 5 1 5 4 1 1 17 1 1 18 1 2 15 1 2 16 1 3 13 1 3 14 1 4 11 1 4 12 1 6 7 1 6 8 1 5 9 1 5 10 1 ========================================= Rings:Napthalene C 0.0000 0.0000 0.0000 C 1.4147 0.0000 0.0000 C 2.1091 1.1796 0.0000 C 1.4165 2.4201 -0.0035 C 0.0056 2.4196 -0.0070 C -0.6912 1.1806 -0.0028 H -1.7869 1.1900 -0.0067 C 2.1125 3.6592 -0.0084 C 1.4221 4.8407 -0.0157 C 0.0079 4.8361 -0.0220 C -0.6897 3.6594 -0.0168 H -1.7859 3.6528 -0.0198 H -0.5247 -0.9609 -0.0002 H 1.9434 -0.9589 -0.0010 H 3.2050 1.1859 0.0007 H 3.2083 3.6489 -0.0057 H 1.9530 5.7982 -0.0200 H -0.5224 5.7942 -0.0309 1 2 2 2 3 1 3 4 2 4 5 1 1 6 1 6 5 2 4 8 1 8 9 2 9 10 1 10 11 2 5 11 1 1 13 1 2 14 1 3 15 1 6 7 1 8 16 1 9 17 1 10 18 1 11 12 1 ========================================= Small Molecules:Water O 0.0000 0.0000 0.0000 H 0.9510 0.0000 0.0000 H -0.2890 0.9060 0.0000 1 2 1 1 3 1 ========================================= Small Molecules:Ammonia N 0.0000 0.0000 0.0000 H 0.9995 0.0000 0.0000 H -0.3095 0.9503 0.0000 H -0.3095 -0.4264 -0.8493 1 2 1 1 3 1 1 4 1 ========================================= Small Molecules:Methane C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.090000 H 1.027662 0.000000 -0.363333 H -0.513831 -0.889981 -0.363333 H -0.513831 0.889981 -0.363333 1 2 1 1 3 1 1 4 1 1 5 1 ========================================= Small Molecules:Formaldehyde C 0.0000 0.0000 0.0000 O 1.2022 0.0000 0.0000 H -0.5749 0.9275 0.0000 H -0.5749 -0.9275 0.0000 1 2 2 1 3 1 1 4 1 ========================================= Amino Acids:L-Alanine C .0000 .0000 .0000 C 1.5215 .0000 .0000 H 1.8875 1.0242 .0000 H 1.8871 -.5153 -.8851 H 1.8840 -.5130 .8904 N -.4972 .7077 1.2161 1 H -.1504 1.6829 1.2197 H -1.5319 .7112 1.2183 H -.1551 .2212 2.0645 C -.5073 -1.4149 -.0020 O -1.2091 -1.8122 -.9158 O -.2057 -2.1995 .9501 -1 H -.3586 .5147 -.8867 1 2 1 1 6 1 1 10 1 1 13 1 2 3 1 2 4 1 2 5 1 6 7 1 6 8 1 6 9 1 10 11 2 12 10 1 ========================================= Amino Acids:L-Arginine C -2.1947 -.7839 -.1257 C -.6698 -.7839 -.1257 C -.1565 .6527 -.1257 C 1.3668 .6563 -.1256 N 1.8582 2.0342 -.1290 C 3.2174 2.0362 -.1247 N 3.8763 3.1742 -.1273 1 H 4.8715 2.9890 -.1293 H 3.6377 3.7019 -.9534 N 3.8956 .8594 -.1256 H 4.8896 1.0448 -.1279 H 3.6511 .3317 .6994 H 1.5205 2.5144 .6948 H 1.7302 .1380 -1.0130 H 1.7248 .1417 .7594 H -.5205 1.1708 .7578 H -.5192 1.1654 -1.0180 H -.3081 -1.2986 -1.0130 H -.3076 -1.2967 .7626 N -2.6983 -.0767 1.0897 1 H -3.7306 -.0769 1.0934 H -2.3509 .8982 1.0885 H -2.3508 -.5635 1.9351 C -2.7024 -2.2046 -.1269 O -3.4053 -2.6049 -1.0408 O -2.3988 -2.9863 .8288 -1 H -2.5575 -.2712 -1.0180 1 2 1 1 20 1 1 24 1 1 27 1 2 3 1 2 18 1 2 19 1 3 4 1 3 16 1 3 17 1 4 5 1 4 14 1 4 15 1 5 6 1 5 13 1 6 7 2 6 10 1 7 8 1 7 9 1 10 11 1 10 12 1 20 21 1 20 22 1 20 23 1 24 25 2 26 24 1 ========================================= Amino Acids:L-Asparagine C .0000 .0000 .0000 C 1.5273 .0000 .0000 C 2.0312 1.4225 .0000 O 1.2323 2.3581 .0001 N 3.3385 1.6660 .0001 H 3.6757 2.6177 -.0010 H 3.9949 .8980 .0002 H 1.8905 -.5136 -.8877 H 1.8904 -.5132 .8887 N -.4982 .7056 1.2207 1 H -1.5333 .7054 1.2212 H -.1527 1.6809 1.2205 H -.1532 .2178 2.0664 C -.5040 -1.4239 .0010 O -1.2058 -1.8224 -.9135 -1 O -.1970 -2.2051 .9532 H -.3629 .5132 -.8877 1 2 1 1 10 1 1 14 1 1 17 1 2 3 1 2 8 1 2 9 1 3 4 2 3 5 1 5 6 1 5 7 1 10 11 1 10 12 1 10 13 1 14 15 1 14 16 2 ========================================= Amino Acids:L-Aspartate C -.6050 -.0899 -.1588 C .9218 -.0899 -.1588 C 1.4241 1.3307 -.1588 O 2.6254 1.5553 -.1609 -1 O .5998 2.2943 -.1615 H 1.2852 -.6037 -1.0469 H 1.2840 -.6027 .7241 N -1.1023 .6117 1.0581 1 H -2.1373 .6117 1.0569 H -.7599 1.5883 1.0565 H -.7570 .1217 1.9018 C -1.1060 -1.5135 -.1635 O -1.8091 -1.9132 -1.0777 -1 O -.7987 -2.2964 .7879 H -.9665 .4204 -1.0503 1 2 1 1 8 1 1 12 1 1 15 1 2 3 1 2 6 1 2 7 1 3 4 1 3 5 2 8 9 1 8 10 1 8 11 1 12 13 1 12 14 2 ========================================= Amino Acids:L-Cysteine C .0000 .0000 .0000 N 1.4946 .0000 .0000 1 H 1.8382 .9736 .0000 H 1.8389 -.4841 .8487 H 1.8412 -.4921 -.8414 C -.4995 -1.4254 .0090 O -1.2018 -1.8228 .9249 O -.1923 -2.2084 -.9388 -1 C -.5072 .7078 -1.2466 S .0991 2.4271 -1.2549 H -.4594 2.8150 -2.3981 H -1.5958 .7110 -1.2481 H -.1450 .1941 -2.1307 H -.3622 .5138 .8840 1 2 1 1 6 1 1 9 1 1 14 1 2 3 1 2 4 1 2 5 1 6 7 2 6 8 1 9 10 1 9 12 1 9 13 1 10 11 1 ========================================= Amino Acids:L-Glutamate C -1.2866 -.0966 -.1462 C .2370 -.0966 -.1462 C .7509 1.3353 -.1462 C 2.2602 1.3362 -.1446 O 2.8738 2.3858 -.1455 -1 O 2.8922 .2353 -.1426 H .3889 1.8533 .7408 H .3903 1.8511 -1.0315 H .5970 -.6111 -1.0330 H .5976 -.6123 .7390 N -1.7850 .6124 1.0715 1 H -2.8197 .6153 1.0710 H -1.4350 1.5867 1.0743 H -1.4397 .1221 1.9178 C -1.7943 -1.5155 -.1472 O -2.4978 -1.9128 -1.0613 O -1.4927 -2.2965 .8059 -1 H -1.6477 .4191 -1.0355 1 2 1 1 11 1 1 15 1 1 18 1 2 3 1 2 9 1 2 10 1 3 4 1 3 7 1 3 8 1 4 5 1 4 6 2 11 12 1 11 13 1 11 14 1 15 16 2 15 17 1 ========================================= Amino Acids:L-Glutamine C .0000 .0000 .0000 C 1.5290 .0000 .0000 C 2.0376 1.4390 .0000 C 3.5442 1.4375 -.0051 O 4.1581 .3722 -.0039 N 4.2113 2.5882 -.0054 H 5.2200 2.5877 -.0080 H 3.7087 3.4623 -.0048 H 1.6759 1.9487 .8827 H 1.6721 1.9494 -.8887 H 1.8878 -.5150 -.8904 H 1.8903 -.5122 .8852 N -.4961 .7044 1.2191 1 H -1.5320 .7052 1.2213 H -.1510 1.6785 1.2182 H -.1510 .2137 2.0620 C -.5026 -1.4229 .0032 O -1.2084 -1.8206 -.9097 O -.1975 -2.2061 .9532 -1 H -.3619 .5122 -.8891 1 2 1 1 13 1 1 17 1 1 20 1 2 3 1 2 11 1 2 12 1 3 4 1 3 9 1 3 10 1 4 5 2 4 6 1 6 7 1 6 8 1 13 14 1 13 15 1 13 16 1 17 18 2 17 19 1 ========================================= Amino Acids:Glycine C .0000 .0000 .0000 N 1.4900 .0000 .0000 1 H 1.8397 .9737 .0000 H 1.8344 -.4860 .8445 H 1.8343 -.4900 -.8428 C -.5068 -1.4220 .0029 O -1.7053 -1.6427 .0027 -1 O .3174 -2.3836 .0060 H -.3621 .5104 -.8883 H -.3633 .5181 .8838 1 2 1 1 6 1 1 9 1 1 10 1 2 3 1 2 4 1 2 5 1 6 7 1 6 8 2 ========================================= Amino Acids:L-Histidine C -.9545 -.6716 -.1484 C .5738 -.6716 -.1484 C 1.0710 .7520 -.1484 N 1.3475 1.5299 -1.2596 C 1.7783 2.7599 -.8009 N 1.7685 2.7379 .5410 C 1.3476 1.5415 .9712 H 1.2430 1.2417 1.9987 H 1.8908 3.5663 .8592 H 2.0723 3.5955 -1.4174 H .9353 -1.1813 .7425 H .9388 -1.1850 -1.0350 N -1.4531 .0299 1.0705 1 H -2.4876 .0284 1.0696 H -1.1101 1.0051 1.0678 H -1.1085 -.4560 1.9160 C -1.4532 -2.0982 -.1462 O -2.1535 -2.5001 -1.0619 O -1.1430 -2.8789 .8075 -1 H -1.3175 -.1649 -1.0371 1 2 1 1 13 1 1 17 1 1 20 1 2 3 1 2 11 1 2 12 1 3 4 1 3 7 2 4 5 2 5 6 1 5 10 1 6 7 1 7 8 1 13 14 1 13 15 1 13 16 1 17 18 2 17 19 1 6 9 1 ========================================= Amino Acids:L-Isoleucine C .0000 .0000 .0000 C 1.5253 .0000 .0000 C 2.0360 1.4364 .0000 H 3.1212 1.4349 -.0012 H 1.6760 1.9500 -.8903 H 1.6739 1.9500 .8873 C 2.0334 -.7196 1.2442 C 3.5600 -.7225 1.2488 H 3.9221 -1.2339 2.1365 H 3.9211 .3009 1.2473 H 3.9221 -1.2361 .3615 H 1.6696 -1.7420 1.2505 H 1.6747 -.2067 2.1335 H 1.8874 -.5136 -.8873 N -.5018 -1.4032 .0044 1 H -1.5336 -1.4035 .0028 H -.1566 -1.8932 .8485 H -.1560 -1.8950 -.8406 C -.5040 .7109 -1.2302 O -1.2012 1.7053 -1.1200 O -.1977 .2788 -2.3834 -1 H -.3607 .5191 .8869 1 2 1 1 15 1 1 19 1 1 22 1 2 3 1 2 7 1 2 14 1 3 4 1 3 5 1 3 6 1 7 8 1 7 12 1 7 13 1 8 9 1 8 10 1 8 11 1 15 16 1 15 17 1 15 18 1 19 20 2 19 21 1 ========================================= Amino Acids:L-Leucine C .0000 .0000 .0000 C 1.5255 .0000 .0000 C 2.0361 1.4369 .0000 C 3.3940 1.4977 -.6978 H 3.7544 2.5224 -.6967 H 3.2881 1.1484 -1.7215 H 4.1025 .8624 -.1716 C 2.1858 1.9261 1.4350 H 2.8888 2.7550 1.4673 H 1.2193 2.2549 1.8078 H 2.5590 1.1113 2.0584 H 1.3301 2.0698 -.5281 H 1.8899 -.5151 -.8877 H 1.8898 -.5122 .8878 N -.4931 .0231 1.4111 1 H -1.4813 -.2881 1.4358 H -.4287 .9893 1.7815 H .0843 -.6083 1.9918 C -.5041 -1.2427 -.6850 O -1.2066 -1.1506 -1.6757 -1 O -.1974 -2.3876 -.2341 H -.3590 .8773 -.5256 1 2 1 1 15 1 1 19 1 1 22 1 2 3 1 2 13 1 2 14 1 3 4 1 3 8 1 3 12 1 4 5 1 4 6 1 4 7 1 8 9 1 8 10 1 8 11 1 15 16 1 15 17 1 15 18 1 19 20 1 19 21 2 ========================================= Amino Acids:L-Lysine C -1.4630 -.4153 -.1427 C .0650 -.4153 -.1427 C .5732 1.0232 -.1427 C 2.1004 1.0236 -.1466 C 2.6085 2.4621 -.1466 N 4.1023 2.4657 -.1431 1 H 4.4517 3.4375 -.1470 H 4.4484 1.9762 -.9868 H 4.4477 1.9763 .7004 H 2.2460 2.9755 .7396 H 2.2472 2.9748 -1.0339 H 2.4638 .5097 -1.0289 H 2.4625 .5104 .7446 H .2117 1.5336 .7389 H .2129 1.5329 -1.0346 H .4268 -.9284 -1.0328 H .4255 -.9277 .7407 N -1.9613 .2852 1.0722 1 H -2.9958 .2878 1.0703 H -1.6157 1.2640 1.0698 H -1.6178 -.2007 1.9165 C -1.9647 -1.8409 -.1429 O -2.6642 -2.2404 -1.0604 O -1.6584 -2.6193 .8062 -1 H -1.8233 .0944 -1.0346 1 2 1 1 18 1 1 22 1 1 25 1 2 3 1 2 16 1 2 17 1 3 4 1 3 14 1 3 15 1 4 5 1 4 12 1 4 13 1 5 6 1 5 10 1 5 11 1 6 7 1 6 8 1 6 9 1 18 19 1 18 20 1 18 21 1 22 23 2 22 24 1 ========================================= Amino Acids:L-Methionine C .0000 .0000 .0000 C 1.5279 .0000 .0000 C 2.0302 1.4419 .0000 S 3.8526 1.4441 -.0042 C 4.3206 3.2025 -.0001 H 5.4041 3.2917 -.0041 H 3.9217 3.6837 -.8884 H 3.9188 3.6816 .8865 H 1.6704 1.9529 .8851 H 1.6698 1.9531 -.8893 H 1.8905 -.5087 -.8895 H 1.8929 -.5124 .8842 N -.5001 .7001 1.2184 1 H -.1561 1.6754 1.2191 H -1.5319 .6990 1.2195 H -.1494 .2106 2.0623 C -.5017 -1.4272 -.0030 O -1.2012 -1.8243 -.9171 O -.1933 -2.2077 .9479 -1 H -.3639 .5092 -.8888 1 2 1 1 13 1 1 17 1 1 20 1 2 3 1 2 11 1 2 12 1 3 4 1 3 9 1 3 10 1 4 5 1 5 6 1 5 7 1 5 8 1 13 14 1 13 15 1 13 16 1 17 18 2 17 19 1 ========================================= Amino Acids:L-Phenylalanine C .0000 .0000 .0000 C 1.5260 .0000 .0000 C 2.0267 1.4236 .0000 C 2.2643 2.0807 1.2111 C 2.7267 3.4028 1.2155 C 2.9572 4.0612 .0044 C 2.7243 3.4010 -1.2069 C 2.2592 2.0850 -1.2096 H 2.0811 1.5785 -2.1428 H 2.9044 3.9144 -2.1411 H 3.3172 5.0786 .0059 H 2.9096 3.9063 2.1485 H 2.0842 1.5673 2.1452 H 1.8891 -.5137 .8845 H 1.8849 -.5074 -.8893 N -.5005 .7027 1.2219 1 H -1.5353 .7016 1.2232 H -.1545 1.6775 1.2234 H -.1533 .2141 2.0667 C -.5047 -1.4242 -.0040 O -1.2041 -1.8213 -.9168 -1 O -.1965 -2.2056 .9492 H -.3631 .5137 -.8845 1 2 1 1 16 1 1 20 1 1 23 1 2 3 1 2 14 1 2 15 1 3 4 2 3 8 1 4 5 1 4 13 1 5 6 2 5 12 1 6 7 1 6 11 1 7 8 2 7 10 1 8 9 1 16 17 1 16 18 1 16 19 1 20 21 1 20 22 2 ========================================= Amino Acids:L-Proline N .0000 .0000 .0000 1 C 1.4944 .0000 .0000 C 1.8783 1.4882 .0000 C .5837 2.3102 -.1176 C -.4696 1.3416 .4456 C -1.8500 1.6551 -.0796 O -2.7582 1.9037 .6982 -1 O -2.0701 1.6546 -1.3301 H -.5453 1.4054 1.5261 H .3713 2.5799 -1.1473 H .6379 3.2259 .4679 H 2.3809 1.7309 .9334 H 2.5196 1.6957 -.8542 H 1.8824 -.5085 .8790 H 1.8917 -.5087 -.8777 H -.3416 -.1853 -.9624 H -.3440 -.7231 .6523 1 2 1 1 5 1 1 16 1 1 17 1 2 3 1 2 14 1 2 15 1 3 4 1 3 12 1 3 13 1 4 5 1 4 10 1 4 11 1 5 6 1 5 9 1 6 7 1 6 8 2 ========================================= Amino Acids:L-Serine C .0000 .0000 .0000 C 1.5242 .0000 .0000 O 2.0000 1.3431 .0000 H 2.9691 1.3559 .0012 H 1.8862 -.5147 -.8844 H 1.8859 -.5137 .8874 N -.5009 .7020 1.2157 1 H -.1588 1.6787 1.2178 H -1.5377 .7032 1.2151 H -.1581 .2156 2.0609 C -.5038 -1.4238 .0012 O -1.2044 -1.8229 -.9165 -1 O -.1979 -2.2052 .9495 H -.3632 .5083 -.8879 1 2 1 1 7 1 1 11 1 1 14 1 2 3 1 2 5 1 2 6 1 3 4 1 7 8 1 7 9 1 7 10 1 11 12 1 11 13 2 ========================================= Amino Acids:L-Threonine C .0000 .0000 .0000 C 1.5252 .0000 .0000 C 2.0329 1.4364 .0000 H 3.1202 1.4383 -.0046 H 1.6686 1.9504 -.8861 H 1.6737 1.9472 .8854 O 2.0046 -.6773 1.1591 H 2.9760 -.6800 1.1650 H 1.8891 -.5117 -.8904 N -.4945 .6988 1.2211 1 H -1.5317 .6970 1.2215 H -.1528 1.6752 1.2205 H -.1472 .2087 2.0643 C -.5016 -1.4231 -.0032 O -1.2044 -1.8218 -.9171 -1 O -.1922 -2.2078 .9438 H -.3625 .5105 -.8869 1 2 1 1 10 1 1 14 1 1 17 1 2 3 1 2 7 1 2 9 1 3 4 1 3 5 1 3 6 1 7 8 1 10 11 1 10 12 1 10 13 1 14 15 1 14 16 2 ========================================= Amino Acids:L-Tryptophan C .0000 .0000 .0000 C 1.5264 .0000 .0000 C 2.0282 1.4216 .0000 C 2.6010 2.1017 1.0776 C 2.9250 3.3897 .6412 N 2.5552 3.4995 -.6865 C 2.0030 2.3019 -1.0880 H 1.6207 2.0805 -2.0763 H 2.6670 4.3247 -1.2619 C 3.5207 4.2952 1.5263 C 3.7949 3.9136 2.8449 C 3.4713 2.6247 3.2757 C 2.8777 1.7159 2.3913 H 2.6272 .7213 2.7284 H 3.6814 2.3282 4.2947 H 4.2555 4.6117 3.5268 H 3.7734 5.2916 1.1919 H 1.8894 -.5094 .8946 H 1.8877 -.5168 -.8820 N -.5006 .5900 1.2795 1 H -1.5366 .5896 1.2773 H -.1545 1.5624 1.3664 H -.1564 .0308 2.0774 C -.5030 -1.4191 -.1240 O -1.2021 -1.7371 -1.0735 O -.1968 -2.2822 .7573 -1 H -.3601 .5843 -.8375 1 2 1 1 20 1 1 24 1 1 27 1 2 3 1 2 18 1 2 19 1 3 4 1 3 7 2 4 5 2 4 13 1 5 6 1 5 10 1 6 7 1 6 9 1 7 8 1 10 11 2 10 17 1 11 12 1 11 16 1 12 13 2 12 15 1 13 14 1 20 21 1 20 22 1 20 23 1 24 25 2 24 26 1 ========================================= Amino Acids:L-Tyrosine C .0000 .0000 .0000 C 1.5253 .0000 .0000 C 2.0355 1.4171 .0000 C 2.2686 2.0764 1.2097 C 2.7422 3.3958 1.2055 C 2.9758 4.0543 -.0031 C 2.7411 3.3913 -1.2130 C 2.2693 2.0759 -1.2142 H 2.0888 1.5661 -2.1467 H 2.9233 3.8985 -2.1489 O 3.4382 5.3431 -.0010 H 3.5507 5.6554 -.9141 H 2.9225 3.9053 2.1436 H 2.0890 1.5682 2.1427 H 1.8860 -.5156 .8899 H 1.8888 -.5166 -.8876 N -.4966 .7095 1.2194 1 H -1.5297 .7128 1.2182 H -.1477 1.6841 1.2186 H -.1509 .2223 2.0625 C -.5077 -1.4184 .0028 O -1.2107 -1.8165 -.9136 O -.2074 -2.2024 .9509 -1 H -.3607 .5156 -.8899 1 2 1 1 17 1 1 21 1 1 24 1 2 3 1 2 15 1 2 16 1 3 4 2 3 8 1 4 5 1 4 14 1 5 6 2 5 13 1 6 7 1 6 11 1 7 8 2 7 10 1 8 9 1 11 12 1 17 18 1 17 19 1 17 20 1 21 22 2 21 23 1 ========================================= Amino Acids:L-Valine C .0000 .0000 .0000 C 1.5240 .0000 .0000 C 2.0321 1.4376 .0000 H 3.1206 1.4372 .0052 H 1.6660 1.9500 .8885 H 1.6718 1.9504 -.8851 C 2.0350 -.7185 -1.2373 H 3.1230 -.7185 -1.2361 H 1.6740 -1.7442 -1.2381 H 1.6754 -.2083 -2.1310 H 1.8830 -.5098 .8898 N -.5012 .7055 1.2139 1 H -1.5384 .7051 1.2130 H -.1576 1.6802 1.2151 H -.1587 .2188 2.0601 C -.5033 -1.4214 .0012 O -1.2041 -1.8194 -.9186 O -.2005 -2.2003 .9524 -1 H -.3609 .5132 -.8891 1 2 1 1 12 1 1 16 1 1 19 1 2 3 1 2 7 1 2 11 1 3 4 1 3 5 1 3 6 1 7 8 1 7 9 1 7 10 1 12 13 1 12 14 1 12 15 1 16 17 2 16 18 1 ========================================= Symmetry Examples:C1 - HCFBrCl 6 0.561171 0.432682 0.451997 17 1.762060 -0.740408 -0.076514 35 -1.182330 -0.178837 -0.032099 9 0.826824 1.744635 -0.202456 1 0.618084 0.548430 1.534338 2 1 1 1 3 1 1 4 1 1 5 1 ========================================= Symmetry Examples:Cs - C2H2BrCl 6 1.428138 0.809550 0.000000 6 0.000000 1.170724 0.000000 35 -1.256744 -0.027521 0.000000 1 -0.279867 2.218833 0.000000 1 2.103372 1.525860 0.000000 17 1.976101 -0.862536 0.000000 1 2 2 1 5 1 1 6 1 2 3 1 2 4 1 ========================================= Symmetry Examples:Ci - C2H2Cl2Br2 6 0.000000 0.000000 -0.770000 6 0.000000 0.000000 0.770000 17 1.659500 0.000000 1.356500 35 -0.900500 -1.559500 1.406500 1 -0.513500 0.890000 1.133500 17 -1.659500 0.000000 -1.356500 35 0.900500 1.559500 -1.406500 1 0.513500 -0.890000 -1.133500 1 2 1 1 6 1 1 7 1 1 8 1 2 3 1 2 4 1 2 5 1 ========================================= Symmetry Examples:C2 - H2O2 8 0.000000 0.727945 -0.054644 1 -0.824077 0.891777 0.437156 8 0.000000 -0.727945 -0.054644 1 0.824077 -0.891777 0.437156 1 2 1 1 3 1 3 4 1 ========================================= Symmetry Examples:C3 - PPh3 6 0.390562 1.593186 0.432964 6 -0.245699 2.734061 0.909959 1 -0.856384 2.662104 1.632460 6 0.000000 3.967995 0.343253 1 -0.452662 4.736545 0.666150 6 0.901409 4.088388 -0.689849 1 1.073287 4.938340 -1.076553 6 1.551087 2.974576 -1.159844 1 2.178178 3.057973 -1.866446 6 1.296678 1.733265 -0.608838 1 1.746421 0.967896 -0.944835 15 0.000000 0.000000 1.244672 6 1.184459 -1.134829 0.432964 6 2.490616 -1.154249 0.909959 1 2.733642 -0.589402 1.632460 6 3.436385 -1.983998 0.343253 1 4.328299 -1.976256 0.666150 6 3.089944 -2.824837 -0.689849 1 3.740085 -3.398663 -1.076553 6 1.800515 -2.830569 -1.159844 1 1.559193 -3.415344 -1.866446 6 0.852713 -1.989589 -0.608838 1 -0.034988 -1.996393 -0.944835 6 -1.575021 -0.458357 0.432964 6 -2.244917 -1.579812 0.909959 1 -1.877258 -2.072702 1.632460 6 -3.436385 -1.983998 0.343253 1 -3.875638 -2.760289 0.666150 6 -3.991353 -1.263551 -0.689849 1 -4.813371 -1.539676 -1.076553 6 -3.351602 -0.144007 -1.159844 1 -3.737371 0.357371 -1.866446 6 -2.149391 0.256324 -0.608838 1 -1.711433 1.028497 -0.944835 1 2 1 1 10 1 1 12 1 2 3 1 2 4 1 4 5 1 4 6 1 6 7 1 6 8 1 8 9 1 8 10 1 10 11 1 13 14 1 13 22 1 13 12 1 14 15 1 14 16 1 16 17 1 16 18 1 18 19 1 18 20 1 20 21 1 20 22 1 22 23 1 24 25 1 24 33 1 24 12 1 25 26 1 25 27 1 27 28 1 27 29 1 29 30 1 29 31 1 31 32 1 31 33 1 33 34 1 ========================================= Symmetry Examples:C4 - CuC12ON4 29 0.000000 0.000000 0.331076 7 -1.009825 1.694289 -0.168224 6 -1.627843 2.450039 0.926870 6 -1.995430 1.226635 -1.124368 6 -2.581924 0.000000 -0.831014 7 -1.694289 -1.009825 -0.168224 6 -2.450039 -1.627843 0.926870 6 -1.226635 -1.995430 -1.124368 6 0.000000 -2.581924 -0.831014 7 1.009825 -1.694289 -0.168224 6 1.627843 -2.450039 0.926870 6 1.995430 -1.226635 -1.124368 6 2.581924 0.000000 -0.831014 7 1.694289 1.009825 -0.168224 6 2.450039 1.627843 0.926870 6 1.226635 1.995430 -1.124368 6 0.000000 2.581924 -0.831014 8 0.000000 0.000000 2.474176 1 2 1 1 18 1 1 6 1 1 10 1 1 14 1 2 3 1 2 4 1 2 17 1 6 5 1 6 7 1 6 8 1 10 9 1 10 11 1 10 12 1 14 13 1 14 15 1 14 16 1 4 5 1 8 9 1 12 13 1 16 17 1 ========================================= Symmetry Examples:C5 - FeC10H15P5 26 0.000000 0.000000 0.103509 15 1.455748 -1.057663 1.630398 15 1.455748 1.057663 1.630398 15 -0.556046 1.711334 1.630398 15 -1.799404 0.000000 1.630398 15 -0.556046 -1.711334 1.630398 6 -1.192294 0.248133 -1.609018 6 -0.604427 -1.057261 -1.609018 6 0.818737 -0.901556 -1.609018 6 1.110435 0.500069 -1.609018 6 -0.132451 1.210616 -1.609018 6 -0.289289 2.699658 -1.698054 1 0.457299 3.134977 -1.240418 1 -1.129520 2.964594 -1.275806 1 -0.297234 2.971470 -2.635563 6 2.478132 1.109371 -1.698054 1 2.734186 1.200921 -2.635563 1 3.122854 0.533844 -1.240418 1 2.470456 1.990348 -1.275806 6 1.820859 -2.014029 -1.698054 1 1.472731 -2.805043 -1.240418 1 2.656346 -1.734492 -1.275806 1 1.987054 -2.229260 -2.635563 6 -1.352779 -2.354109 -1.698054 1 -2.212656 -2.267456 -1.240418 1 -0.828744 -3.062322 -1.275806 1 -1.506119 -2.578680 -2.635563 6 -2.656923 0.559110 -1.698054 1 -2.917887 0.635548 -2.635563 1 -2.840227 1.403678 -1.240418 1 -3.168537 -0.158128 -1.275806 1 2 1 1 3 1 1 4 1 1 5 1 1 6 1 1 7 1 1 8 1 1 9 1 1 10 1 1 11 1 2 3 1 2 6 1 3 4 1 4 5 1 5 6 1 7 8 1 7 11 1 7 28 1 8 9 1 8 24 1 9 10 1 9 20 1 10 11 1 10 16 1 11 12 1 28 29 1 28 30 1 28 31 1 24 25 1 24 26 1 24 27 1 20 21 1 20 22 1 20 23 1 16 17 1 16 18 1 16 19 1 12 13 1 12 14 1 12 15 1 ========================================= Symmetry Examples:C6 - C36H60O30 6 -3.522031 4.255905 -1.259797 6 -4.027928 3.466787 -0.058395 8 -3.367139 3.867677 1.126003 6 -1.941037 3.888249 1.181401 6 -1.352637 4.605372 -0.037302 6 -1.989712 4.234814 -1.376499 8 -1.611742 5.182165 -2.356802 1 -0.649780 5.174594 -2.435203 1 -1.683622 3.239032 -1.702699 8 0.000000 4.208468 -0.133804 6 0.988361 5.221682 -0.058395 6 1.924707 5.178121 -1.259797 6 2.672601 3.840549 -1.376499 6 3.312050 3.474104 -0.037302 6 2.396804 3.625112 1.181401 6 3.170128 3.617632 2.507198 8 3.316626 2.301190 2.990997 1 3.841882 1.803456 2.353696 1 4.149965 4.076664 2.376597 1 2.613450 4.190304 3.250100 8 1.665937 4.849866 1.126003 1 1.670374 2.810229 1.221501 8 3.644640 2.104234 -0.133804 6 5.016290 1.754895 -0.058395 6 5.446737 0.922215 -1.259797 6 4.662313 -0.394266 -1.376499 6 4.664688 -1.131268 -0.037302 6 4.337841 -0.263137 1.181401 6 4.718026 -0.936595 2.507198 8 3.651202 -1.721687 2.990997 1 3.482780 -2.425439 2.353696 1 5.605477 -1.555643 2.376597 1 4.935635 -0.168162 3.250100 8 5.033076 0.982189 1.126003 1 3.268916 -0.041472 1.221501 8 3.644640 -2.104234 -0.133804 6 4.027928 -3.466787 -0.058395 6 3.522031 -4.255905 -1.259797 6 1.989712 -4.234814 -1.376499 6 1.352637 -4.605372 -0.037302 6 1.941037 -3.888249 1.181401 6 1.547897 -4.554228 2.507198 8 0.334576 -4.022877 2.990997 1 -0.359102 -4.228896 2.353696 1 1.455512 -5.632307 2.376597 1 2.322185 -4.358466 3.250100 8 3.367139 -3.867677 1.126003 1 1.598542 -2.851701 1.221501 8 0.000000 -4.208468 -0.133804 6 -0.988361 -5.221682 -0.058395 6 -1.924707 -5.178121 -1.259797 6 -2.672601 -3.840549 -1.376499 6 -3.312050 -3.474104 -0.037302 6 -2.396804 -3.625112 1.181401 6 -3.170128 -3.617632 2.507198 8 -3.316626 -2.301190 2.990997 1 -3.841882 -1.803456 2.353696 1 -4.149965 -4.076664 2.376597 1 -2.613450 -4.190304 3.250100 8 -1.665937 -4.849866 1.126003 1 -1.670374 -2.810229 1.221501 8 -3.644640 -2.104234 -0.133804 6 -5.016290 -1.754895 -0.058395 6 -5.446737 -0.922215 -1.259797 6 -4.662313 0.394266 -1.376499 6 -4.664688 1.131268 -0.037302 6 -4.337841 0.263137 1.181401 6 -4.718026 0.936595 2.507198 8 -3.651202 1.721687 2.990997 1 -3.482780 2.425439 2.353696 1 -5.605477 1.555643 2.376597 1 -4.935635 0.168162 3.250100 8 -5.033076 -0.982189 1.126003 1 -3.268916 0.041472 1.221501 8 -3.644640 2.104234 -0.133804 1 -5.668182 1.525473 0.108696 8 -5.293758 1.195273 -2.356802 1 -4.806220 2.024571 -2.435203 1 -3.646895 0.161457 -1.702699 8 -5.332358 -1.637979 -2.476097 1 -5.604313 -1.048723 -3.186198 1 -6.496651 -0.699061 -1.065999 1 -4.155189 -4.146053 0.108696 8 -3.682016 -3.986892 -2.356802 1 -4.156440 -3.150023 -2.435203 1 -1.963273 -3.077576 -1.702699 8 -1.247648 -5.436947 -2.476097 1 -1.893936 -5.377839 -3.186198 1 -2.642921 -5.975796 -1.065999 1 1.512993 -5.671526 0.108696 8 1.611742 -5.182165 -2.356802 1 0.649780 -5.174594 -2.435203 1 1.683622 -3.239032 -1.702699 8 4.084710 -3.798968 -2.476097 1 3.710377 -4.329116 -3.186198 1 3.853730 -5.276735 -1.065999 1 5.668182 -1.525473 0.108696 8 5.293758 -1.195273 -2.356802 1 4.806220 -2.024571 -2.435203 1 3.646895 -0.161457 -1.702699 8 5.332358 1.637979 -2.476097 1 5.604313 1.048723 -3.186198 1 6.496651 0.699061 -1.065999 1 4.155189 4.146053 0.108696 8 3.682016 3.986892 -2.356802 1 4.156440 3.150023 -2.435203 1 1.963273 3.077576 -1.702699 8 1.247648 5.436947 -2.476097 1 1.893936 5.377839 -3.186198 1 2.642921 5.975796 -1.065999 1 -1.512993 5.671526 0.108696 6 -1.547897 4.554228 2.507198 8 -0.334576 4.022877 2.990997 1 0.359102 4.228896 2.353696 1 -1.455512 5.632307 2.376597 1 -2.322185 4.358466 3.250100 1 -1.598542 2.851701 1.221501 8 -4.084710 3.798968 -2.476097 1 -3.710377 4.329116 -3.186198 1 -3.853730 5.276735 -1.065999 1 -5.396414 3.791192 0.137506 1 -5.981475 -2.777836 0.137506 1 -0.585062 -6.569027 0.137506 1 5.396414 -3.791192 0.137506 1 5.981475 2.777836 0.137506 1 0.585062 6.569027 0.137506 2 1 1 2 3 1 2 75 1 1 6 1 1 118 1 1 120 1 6 5 1 6 7 1 6 9 1 5 4 1 5 10 1 5 111 1 4 112 1 4 3 1 4 117 1 112 113 1 112 115 1 112 116 1 118 119 1 7 8 1 10 11 1 113 114 1 63 64 1 63 73 1 63 62 1 64 65 1 64 80 1 64 82 1 65 66 1 65 77 1 65 79 1 66 67 1 66 75 1 66 76 1 67 68 1 67 73 1 67 74 1 68 69 1 68 71 1 68 72 1 80 81 1 77 78 1 69 70 1 50 51 1 50 60 1 50 49 1 51 52 1 51 87 1 51 89 1 52 53 1 52 84 1 52 86 1 53 54 1 53 62 1 53 83 1 54 55 1 54 60 1 54 61 1 55 56 1 55 58 1 55 59 1 87 88 1 84 85 1 56 57 1 37 38 1 37 47 1 37 36 1 38 39 1 38 94 1 38 96 1 39 40 1 39 91 1 39 93 1 40 41 1 40 49 1 40 90 1 41 42 1 41 47 1 41 48 1 42 43 1 42 45 1 42 46 1 94 95 1 91 92 1 43 44 1 24 25 1 24 34 1 24 23 1 25 26 1 25 101 1 25 103 1 26 27 1 26 98 1 26 100 1 27 28 1 27 36 1 27 97 1 28 29 1 28 34 1 28 35 1 29 30 1 29 32 1 29 33 1 101 102 1 98 99 1 30 31 1 11 12 1 11 21 1 12 13 1 12 108 1 12 110 1 13 14 1 13 105 1 13 107 1 14 15 1 14 23 1 14 104 1 15 16 1 15 21 1 15 22 1 16 17 1 16 19 1 16 20 1 108 109 1 105 106 1 17 18 1 37 124 1 50 123 1 63 122 1 2 121 1 11 126 1 24 125 1 ========================================= Symmetry Examples:C2v - H2O 8 0.000000 0.000000 0.110880 1 0.000000 0.783900 -0.443520 1 0.000000 -0.783900 -0.443520 1 2 1 1 3 1 ========================================= Symmetry Examples:C3v - NH3 7 0.000000 0.000000 0.101010 1 0.000000 0.952261 -0.235690 1 0.824682 -0.476131 -0.235690 1 -0.824682 -0.476131 -0.235690 1 2 1 1 3 1 1 4 1 ========================================= Symmetry Examples:C4v - BrF5 35 0.000000 0.000000 0.282341 9 0.000000 1.720815 0.080941 9 1.720815 0.000000 0.080941 9 0.000000 0.000000 -1.421759 9 0.000000 -1.720815 0.080941 9 -1.720815 0.000000 0.080941 1 2 1 1 3 1 1 4 1 1 5 1 1 6 1 ========================================= Symmetry Examples:C2h - F2N2 7 -0.357315 0.509127 0.000000 7 0.357315 -0.509127 0.000000 9 -0.357315 -1.652549 0.000000 9 0.357315 1.652549 0.000000 1 2 2 1 4 1 2 3 1 ========================================= Symmetry Examples:C3h - B(OH)3 5 0.000000 0.000000 0.000000 8 0.000000 1.348669 0.000000 1 -0.922087 1.621612 0.000000 8 -1.167982 -0.674335 0.000000 1 -0.943314 -1.609357 0.000000 8 1.167982 -0.674335 0.000000 1 1.865401 -0.012255 0.000000 1 2 2 1 4 2 1 6 2 2 3 1 4 5 1 6 7 1 ========================================= Symmetry Examples:C4h - CuN12 29 0.000000 0.000000 0.000000 7 0.000000 1.960500 0.000000 7 -0.972600 2.625700 0.000000 1 7 -1.867700 3.327400 0.000000 7 1.960500 0.000000 0.000000 7 2.625700 0.972600 0.000000 1 7 3.327400 1.867700 0.000000 7 -1.960500 0.000000 0.000000 7 -2.625700 -0.972600 0.000000 1 7 -3.327400 -1.867700 0.000000 7 0.000000 -1.960500 0.000000 7 0.972600 -2.625700 0.000000 1 7 1.867700 -3.327400 0.000000 1 2 1 1 5 1 1 8 1 1 11 1 2 3 2 3 4 2 5 6 2 6 7 2 8 9 2 9 10 2 11 12 2 12 13 2 ========================================= Symmetry Examples:D2 - C10H16 6 -1.898506 -0.739266 0.208698 6 -0.469709 -1.118572 0.621901 6 0.000000 0.000000 1.564991 6 0.469709 1.118572 0.621901 6 -0.469709 1.118572 -0.621901 6 -1.898506 0.739266 -0.208698 1 -2.248110 1.389171 0.615697 1 -2.602007 0.911654 -1.044999 6 0.000000 0.000000 -1.564991 6 0.469709 -1.118572 -0.621901 6 1.898506 -0.739266 -0.208698 6 1.898506 0.739266 0.208698 1 2.602007 0.911654 1.044999 1 2.248110 1.389171 -0.615697 1 2.248110 -1.389171 0.615697 1 2.602007 -0.911654 -1.044999 1 0.448916 -2.111070 -1.120706 1 0.812796 0.334367 -2.237794 1 -0.812796 -0.334367 -2.237794 1 -0.448916 2.111070 -1.120706 1 0.448916 2.111070 1.120706 1 0.812796 -0.334367 2.237794 1 -0.812796 0.334367 2.237794 1 -0.448916 -2.111070 1.120706 1 -2.602007 -0.911654 1.044999 1 -2.248110 -1.389171 -0.615697 1 2 1 1 6 1 1 25 1 1 26 1 2 3 1 2 10 1 2 24 1 3 4 1 3 22 1 3 23 1 6 5 1 6 7 1 6 8 1 5 4 1 5 9 1 5 20 1 4 12 1 4 21 1 12 11 1 12 13 1 12 14 1 11 10 1 11 15 1 11 16 1 10 9 1 10 17 1 9 18 1 9 19 1 ========================================= Symmetry Examples:D3 - Fe(C2O4)3 26 0.000000 0.000000 0.000000 8 0.820298 1.420815 -1.160386 6 0.514259 2.584761 -0.715681 6 -0.514259 2.584761 0.715681 8 -0.820298 1.420815 1.160386 8 -0.856465 3.640501 1.196474 8 0.856465 3.640501 -1.196474 8 -1.640611 -0.000008 -1.160386 6 -2.495598 -0.847019 -0.715681 6 -1.981339 -1.737742 0.715681 8 -0.820313 -1.420807 1.160386 8 -2.724534 -2.561971 1.196474 8 -3.580999 -1.078530 -1.196474 8 0.820313 -1.420807 -1.160386 6 1.981339 -1.737742 -0.715681 6 2.495598 -0.847019 0.715681 8 1.640611 -0.000008 1.160386 8 3.580999 -1.078530 1.196474 8 2.724534 -2.561971 -1.196474 1 2 1 1 5 1 1 8 1 1 11 1 1 14 1 1 17 1 3 4 1 3 2 1 3 7 2 4 5 1 4 6 2 9 10 1 9 8 1 9 13 2 10 11 1 10 12 2 15 16 1 15 14 1 15 19 2 16 17 1 16 18 2 ========================================= Symmetry Examples:D4 - C8H16S4 6 -1.286982 2.000996 0.562931 16 0.000000 3.153195 0.000000 6 1.286982 2.000996 -0.562931 6 2.000996 1.286982 0.562931 16 3.153195 0.000000 0.000000 6 2.000996 -1.286982 -0.562931 6 1.286982 -2.000996 0.562931 16 0.000000 -3.153195 0.000000 6 -1.286982 -2.000996 -0.562931 6 -2.000996 -1.286982 0.562931 16 -3.153195 0.000000 0.000000 6 -2.000996 1.286982 -0.562931 1 -2.496095 1.936176 -1.067740 1 -1.342190 0.877881 -1.128123 1 -2.496095 -1.936176 1.067740 1 -1.342190 -0.877881 1.128123 1 -1.936176 -2.496095 -1.067740 1 -0.877881 -1.342190 -1.128123 1 1.936176 -2.496095 1.067740 1 0.877881 -1.342190 1.128123 1 2.496095 -1.936176 -1.067740 1 1.342190 -0.877881 -1.128123 1 2.496095 1.936176 1.067740 1 1.342190 0.877881 1.128123 1 1.936176 2.496095 -1.067740 1 0.877881 1.342190 -1.128123 1 -1.936176 2.496095 1.067740 1 -0.877881 1.342190 1.128123 2 1 1 2 3 1 11 12 1 11 10 1 8 9 1 8 7 1 5 6 1 5 4 1 1 12 1 1 27 1 1 28 1 12 13 1 12 14 1 10 9 1 10 15 1 10 16 1 9 17 1 9 18 1 7 6 1 7 19 1 7 20 1 6 21 1 6 22 1 4 3 1 4 23 1 4 24 1 3 25 1 3 26 1 ========================================= Symmetry Examples:D5 - Fe(C5H5)2 twisted 26 0.000000 0.000000 0.000000 6 0.623519 -1.030931 1.648579 6 -0.787796 -0.911577 1.648579 6 -1.110404 0.467546 1.648579 6 0.101529 1.200536 1.648579 6 1.173152 0.274427 1.648579 1 2.123771 0.506111 1.643757 1 0.174941 2.176224 1.643757 1 -2.015652 0.838869 1.643757 1 -1.420682 -1.657774 1.643757 1 1.137622 -1.863430 1.643757 6 0.787796 -0.911577 -1.648579 6 -0.623519 -1.030931 -1.648579 6 -1.173152 0.274427 -1.648579 6 -0.101529 1.200536 -1.648579 6 1.110404 0.467546 -1.648579 1 2.015652 0.838869 -1.643757 1 -0.174941 2.176224 -1.643757 1 -2.123771 0.506111 -1.643757 1 -1.137622 -1.863430 -1.643757 1 1.420682 -1.657774 -1.643757 1 2 1 1 3 1 1 4 1 1 5 1 1 6 1 1 12 1 1 13 1 1 14 1 1 15 1 1 16 1 2 3 1 2 6 1 2 11 1 3 4 1 3 10 1 4 5 1 4 9 1 5 6 1 5 8 1 6 7 1 12 13 1 12 16 1 12 21 1 13 14 1 13 20 1 14 15 1 14 19 1 15 16 1 15 18 1 16 17 1 ========================================= Symmetry Examples:D6 - CrC12H12 24 0.000000 0.000000 0.000000 6 -1.234689 -0.638356 1.605244 1 -2.060957 -1.065616 1.605272 6 -1.170177 0.750094 1.605244 1 -1.953329 1.252034 1.605272 6 0.064512 1.388450 1.605244 1 0.107628 2.317649 1.605272 6 1.234689 0.638356 1.605244 1 2.060957 1.065616 1.605272 6 1.170177 -0.750094 1.605244 1 1.953329 -1.252034 1.605272 6 -0.064512 -1.388450 1.605244 1 -0.107628 -2.317649 1.605272 6 -1.170177 -0.750094 -1.605244 1 -1.953329 -1.252034 -1.605272 6 -1.234689 0.638356 -1.605244 1 -2.060957 1.065616 -1.605272 6 -0.064512 1.388450 -1.605244 1 -0.107628 2.317649 -1.605272 6 1.170177 0.750094 -1.605244 1 1.953329 1.252034 -1.605272 6 1.234689 -0.638356 -1.605244 1 2.060957 -1.065616 -1.605272 6 0.064512 -1.388450 -1.605244 1 0.107628 -2.317649 -1.605272 1 2 1 1 4 1 1 6 1 1 8 1 1 10 1 1 12 1 1 14 1 1 16 1 1 18 1 1 20 1 1 22 1 1 24 1 2 3 1 2 4 1 2 12 1 4 5 1 4 6 1 6 7 1 6 8 1 8 9 1 8 10 1 10 11 1 10 12 1 12 13 1 14 15 1 14 16 1 14 24 1 16 17 1 16 18 1 18 19 1 18 20 1 20 21 1 20 22 1 22 23 1 22 24 1 24 25 1 ========================================= Symmetry Examples:D2d - C3H4 6 0.000000 0.000000 1.371400 1 0.000000 0.895600 1.888700 6 0.000000 0.000000 0.000000 6 0.000000 0.000000 -1.371400 1 0.000000 -0.895600 1.888700 1 0.895600 0.000000 -1.888700 1 -0.895600 0.000000 -1.888700 4 3 2 3 1 2 6 4 1 7 4 1 5 1 1 1 2 1 ========================================= Symmetry Examples:D3d - C2H6 staggered 6 0.000000 0.000000 0.766800 6 0.000000 0.000000 -0.766800 1 -0.898204 0.518579 -1.133006 1 0.898204 0.518579 -1.133006 1 0.000000 -1.037157 -1.133006 1 0.000000 1.037157 1.133006 1 -0.898204 -0.518579 1.133006 1 0.898204 -0.518579 1.133006 1 2 1 1 6 1 1 7 1 1 8 1 2 3 1 2 4 1 2 5 1 ========================================= Symmetry Examples:D4d - S8 16 0.000000 -2.346398 0.447000 16 1.659154 -1.659154 -0.447000 16 2.346398 0.000000 0.447000 16 1.659154 1.659154 -0.447000 16 0.000000 2.346398 0.447000 16 -1.659154 1.659154 -0.447000 16 -2.346398 0.000000 0.447000 16 -1.659154 -1.659154 -0.447000 1 2 1 1 8 1 2 3 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 ========================================= Symmetry Examples:D5d - Fe(C5H5)2 staggered 26 0.000000 0.000000 0.000000 6 0.380560 1.172836 1.763501 1 0.706530 2.176313 2.032000 6 1.232675 0.000000 1.763751 1 2.287714 0.000000 2.032464 6 0.380560 -1.172836 1.763501 1 0.706530 -2.176313 2.032000 6 -0.998192 -0.724852 1.763096 1 -1.851879 -1.345035 2.031248 6 -0.998192 0.724852 1.763096 1 -1.851879 1.345035 2.031248 6 0.998192 0.724852 -1.763096 1 1.851879 1.345035 -2.031248 6 -0.380560 1.172836 -1.763501 1 -0.706530 2.176313 -2.032000 6 -1.232675 0.000000 -1.763751 1 -2.287714 0.000000 -2.032464 6 -0.380560 -1.172836 -1.763501 1 -0.706530 -2.176313 -2.032000 6 0.998192 -0.724852 -1.763096 1 1.851879 -1.345035 -2.031248 1 2 1 1 4 1 1 6 1 1 8 1 1 10 1 1 12 1 1 14 1 1 16 1 1 18 1 1 20 1 2 3 1 2 4 1 2 10 1 4 5 1 4 6 1 6 7 1 6 8 1 8 9 1 8 10 1 10 11 1 12 13 1 12 14 1 12 20 1 14 15 1 14 16 1 16 17 1 16 18 1 18 19 1 18 20 1 20 21 1 ========================================= Symmetry Examples:D2h - N2O4 7 0.000000 0.000000 -0.891500 8 0.000000 1.103700 -1.352600 8 0.000000 -1.103700 -1.352600 7 0.000000 0.000000 0.891500 8 0.000000 1.103700 1.352600 8 0.000000 -1.103700 1.352600 6 4 1 4 5 1 4 1 1 1 3 1 1 2 1 ========================================= Symmetry Examples:D3h - C2H6 eclipsed 6 0.000000 0.000000 0.766800 6 0.000000 0.000000 -0.766800 1 -0.898204 -0.518578 -1.133006 1 0.000000 1.037157 -1.133006 1 0.898204 -0.518578 -1.133006 1 0.000000 1.037157 1.133006 1 -0.898204 -0.518578 1.133006 1 0.898204 -0.518578 1.133006 1 2 1 1 6 1 1 7 1 1 8 1 2 3 1 2 4 1 2 5 1 ========================================= Symmetry Examples:D4h - C4H8 6 0.000000 1.071974 0.000000 6 -1.071974 0.000000 0.000000 1 0.000000 1.661842 0.642200 1 -1.661842 0.000000 0.642200 6 1.071974 0.000000 0.000000 1 0.000000 1.661842 -0.642200 6 0.000000 -1.071974 0.000000 1 -1.661842 0.000000 -0.642200 1 1.661842 0.000000 -0.642200 1 1.661842 0.000000 0.642200 1 0.000000 -1.661842 -0.642200 1 0.000000 -1.661842 0.642200 7 2 1 2 1 1 1 5 1 5 7 1 12 7 1 10 5 1 3 1 1 4 2 1 9 5 1 6 1 1 11 7 1 8 2 1 ========================================= Symmetry Examples:D5h - Fe(C5H5)2 eclipsed 26 0.000000 0.000000 0.000000 6 0.000000 1.215461 -1.657920 6 1.155972 0.375598 -1.657920 6 0.714430 -0.983329 -1.657920 1 1.349238 -1.857067 -1.658337 6 -0.714430 -0.983329 -1.657920 6 -1.155972 0.375598 -1.657920 1 -2.183113 0.709336 -1.658337 1 -1.349238 -1.857067 -1.658337 1 2.183113 0.709336 -1.658337 1 0.000000 2.295461 -1.658337 6 0.000000 1.215461 1.657920 6 1.155972 0.375598 1.657920 6 0.714430 -0.983329 1.657920 1 1.349238 -1.857067 1.658337 6 -0.714430 -0.983329 1.657920 6 -1.155972 0.375598 1.657920 1 -2.183113 0.709336 1.658337 1 -1.349238 -1.857067 1.658337 1 2.183113 0.709336 1.658337 1 0.000000 2.295461 1.658337 1 2 1 1 4 1 1 3 1 1 12 1 1 14 1 1 13 1 1 6 1 1 7 1 1 16 1 1 17 1 2 3 1 2 11 1 2 7 1 4 3 1 4 5 1 4 6 1 3 10 1 12 13 1 12 21 1 12 17 1 14 13 1 14 15 1 14 16 1 13 20 1 6 7 1 6 9 1 7 8 1 16 17 1 16 19 1 17 18 1 ========================================= Symmetry Examples:D6h - C6H6 6 0.000000 1.400027 0.000000 6 1.212459 0.700013 0.000000 6 1.212459 -0.700014 0.000000 6 0.000000 -1.400027 0.000000 6 -1.212459 -0.700013 0.000000 6 -1.212459 0.700014 0.000000 1 -2.147761 1.240010 0.000000 1 -2.147761 -1.240010 0.000000 1 0.000000 -2.480021 0.000000 1 2.147761 -1.240010 0.000000 1 2.147761 1.240010 0.000000 1 0.000000 2.480021 0.000000 1 2 1 1 6 2 1 12 1 2 3 2 2 11 1 3 4 1 3 10 1 4 5 2 4 9 1 5 6 1 5 8 1 6 7 1 ========================================= Symmetry Examples:S4 - C5H8Br4 6 0.000000 0.000000 0.000000 6 -0.891516 0.932002 -0.863675 1 -0.310393 1.659778 -1.437569 1 -1.608457 1.490531 -0.253755 35 -2.004760 0.000000 -2.168478 6 0.932002 0.891516 0.863675 1 1.659778 0.310393 1.437569 35 0.000000 2.004760 2.168478 1 1.490531 1.608457 0.253755 6 -0.932002 -0.891516 0.863675 35 0.000000 -2.004760 2.168478 1 -1.659778 -0.310393 1.437569 1 -1.490531 -1.608457 0.253755 6 0.891516 -0.932002 -0.863675 1 1.608457 -1.490531 -0.253755 35 2.004760 0.000000 -2.168478 1 0.310393 -1.659778 -1.437569 1 2 1 1 6 1 1 10 1 1 14 1 2 3 1 2 4 1 2 5 1 6 7 1 6 8 1 6 9 1 10 11 1 10 12 1 10 13 1 14 15 1 14 16 1 14 17 1 ========================================= Symmetry Examples:S6 - C12H24O6 6 -2.799459 -0.119276 0.736003 6 -2.830514 -1.634198 0.885001 8 -1.591900 -2.294104 0.647999 6 -1.296433 -2.484041 -0.736003 6 0.000000 -3.268396 -0.885001 8 1.190802 -2.525677 -0.647999 6 1.503026 -2.364764 0.736003 6 2.830514 -1.634198 0.885001 8 2.782702 -0.231574 0.647999 6 2.799459 0.119276 -0.736003 6 2.830514 1.634198 -0.885001 8 1.591900 2.294104 -0.647999 6 1.296433 2.484041 0.736003 6 0.000000 3.268396 0.885001 8 -1.190802 2.525677 0.647999 6 -1.503026 2.364764 -0.736003 6 -2.830514 1.634198 -0.885001 8 -2.782702 0.231574 -0.647999 1 -3.158508 1.750756 -1.933001 1 -3.587698 2.117704 -0.232002 1 -0.704386 1.814056 -1.265003 1 -1.601539 3.362057 -1.222005 1 0.040136 4.165890 0.232002 1 -0.063055 3.610727 1.933001 1 2.110857 3.068002 1.222005 1 1.218826 1.517044 1.265003 1 3.095453 1.859971 -1.933001 1 3.627834 2.048186 -0.232002 1 1.923212 -0.297012 -1.265003 1 3.712396 -0.294055 -1.222005 1 3.587698 -2.117704 0.232002 1 3.158508 -1.750756 1.933001 1 1.601539 -3.362057 1.222005 1 0.704386 -1.814056 1.265003 1 0.063055 -3.610727 -1.933001 1 -0.040136 -4.165890 -0.232002 1 -1.218826 -1.517044 -1.265003 1 -2.110857 -3.068002 -1.222005 1 -3.627834 -2.048186 0.232002 1 -3.095453 -1.859971 1.933001 1 -3.712396 0.294055 1.222005 1 -1.923212 0.297012 1.265003 1 2 1 1 18 1 1 41 1 1 42 1 2 3 1 2 39 1 2 40 1 3 4 1 4 5 1 4 37 1 4 38 1 5 6 1 5 35 1 5 36 1 6 7 1 7 8 1 7 33 1 7 34 1 8 9 1 8 31 1 8 32 1 9 10 1 10 11 1 10 29 1 10 30 1 11 12 1 11 27 1 11 28 1 12 13 1 13 14 1 13 25 1 13 26 1 14 15 1 14 23 1 14 24 1 15 16 1 16 17 1 16 21 1 16 22 1 17 18 1 17 19 1 17 20 1 ========================================= Symmetry Examples:T - CaC24H48O6 20 0.000000 0.000000 0.000000 8 0.000000 0.000000 2.322500 6 -0.139980 1.185880 3.170142 6 0.251542 0.714135 4.553514 1 -0.225967 1.130483 5.398527 1 1.243856 0.537019 4.578977 6 -0.251542 -0.714135 4.553514 6 0.139980 -1.185880 3.170142 1 -0.491889 -1.876882 2.817986 1 1.243803 -1.526194 3.086491 1 0.225967 -1.130483 5.398527 1 -1.243856 -0.537019 4.578977 1 0.491889 1.876882 2.817986 1 -1.243803 1.526194 3.086491 8 0.000000 0.000000 -2.322500 6 0.139980 1.185880 -3.170142 6 -0.251542 0.714135 -4.553514 6 0.251542 -0.714135 -4.553514 6 -0.139980 -1.185880 -3.170142 1 0.491889 -1.876882 -2.817986 1 -1.243803 -1.526194 -3.086491 1 -0.225967 -1.130483 -5.398527 1 1.243856 -0.537019 -4.578977 1 0.225967 1.130483 -5.398527 1 -1.243856 0.537019 -4.578977 1 -0.491889 1.876882 -2.817986 1 1.243803 1.526194 -3.086491 8 0.000000 2.322500 0.000000 6 1.185880 3.170142 -0.139980 6 0.714135 4.553514 0.251542 6 -0.714135 4.553514 -0.251542 6 -1.185880 3.170142 0.139980 1 -1.876882 2.817986 -0.491889 1 -1.526194 3.086491 1.243803 1 -1.130483 5.398527 0.225967 1 -0.537019 4.578977 -1.243856 1 1.130483 5.398527 -0.225967 1 0.537019 4.578977 1.243856 1 1.876882 2.817986 0.491889 1 1.526194 3.086491 -1.243803 8 0.000000 -2.322500 0.000000 6 1.185880 -3.170142 0.139980 6 0.714135 -4.553514 -0.251542 6 -0.714135 -4.553514 0.251542 6 -1.185880 -3.170142 -0.139980 1 -1.876882 -2.817986 0.491889 1 -1.526194 -3.086491 -1.243803 1 -1.130483 -5.398527 -0.225967 1 -0.537019 -4.578977 1.243856 1 1.130483 -5.398527 0.225967 1 0.537019 -4.578977 -1.243856 1 1.876882 -2.817986 -0.491889 1 1.526194 -3.086491 1.243803 8 2.322500 0.000000 0.000000 6 3.170142 -0.139980 1.185880 6 4.553514 0.251542 0.714135 6 4.553514 -0.251542 -0.714135 6 3.170142 0.139980 -1.185880 1 2.817986 -0.491889 -1.876882 1 3.086491 1.243803 -1.526194 1 5.398527 0.225967 -1.130483 1 4.578977 -1.243856 -0.537019 1 5.398527 -0.225967 1.130483 1 4.578977 1.243856 0.537019 1 2.817986 0.491889 1.876882 1 3.086491 -1.243803 1.526194 8 -2.322500 0.000000 0.000000 6 -3.170142 0.139980 1.185880 6 -4.553514 -0.251542 0.714135 6 -4.553514 0.251542 -0.714135 6 -3.170142 -0.139980 -1.185880 1 -2.817986 0.491889 -1.876882 1 -3.086491 -1.243803 -1.526194 1 -5.398527 -0.225967 -1.130483 1 -4.578977 1.243856 -0.537019 1 -5.398527 0.225967 1.130483 1 -4.578977 -1.243856 0.537019 1 -2.817986 -0.491889 1.876882 1 -3.086491 1.243803 1.526194 1 2 1 1 15 1 1 28 1 1 41 1 1 54 1 1 67 1 2 3 1 2 8 1 3 4 1 3 13 1 3 14 1 4 5 1 4 6 1 4 7 1 7 8 1 7 11 1 7 12 1 8 9 1 8 10 1 15 16 1 15 19 1 16 17 1 16 26 1 16 27 1 17 18 1 17 24 1 17 25 1 18 19 1 18 22 1 18 23 1 19 20 1 19 21 1 28 29 1 28 32 1 29 30 1 29 39 1 29 40 1 30 31 1 30 37 1 30 38 1 31 32 1 31 35 1 31 36 1 32 33 1 32 34 1 41 42 1 41 45 1 42 43 1 42 52 1 42 53 1 43 44 1 43 50 1 43 51 1 44 45 1 44 48 1 44 49 1 45 46 1 45 47 1 54 55 1 54 58 1 55 56 1 55 65 1 55 66 1 56 57 1 56 63 1 56 64 1 57 58 1 57 61 1 57 62 1 58 59 1 58 60 1 67 68 1 67 71 1 68 69 1 68 78 1 68 79 1 69 70 1 69 76 1 69 77 1 70 71 1 70 74 1 70 75 1 71 72 1 71 73 1 ========================================= Symmetry Examples:Td - CH4 6 0.000000 0.000000 0.000000 1 0.629317 0.629317 0.629317 1 -0.629317 -0.629317 0.629317 1 -0.629317 0.629317 -0.629317 1 0.629317 -0.629317 -0.629317 1 2 1 1 3 1 1 4 1 1 5 1 ========================================= Symmetry Examples:Th - Fe(C5H5N)6 2+ 26 0.000000 0.000000 0.000000 7 0.000000 2.103746 0.000000 6 0.000000 2.791963 -1.162471 6 0.000000 4.189676 -1.193979 6 0.000000 4.907223 0.000000 6 0.000000 4.189676 1.193979 6 0.000000 2.791963 1.162471 1 0.000000 2.246485 2.094419 1 0.000000 4.710693 2.139639 1 0.000000 5.987215 0.000000 1 0.000000 4.710693 -2.139639 1 0.000000 2.246485 -2.094419 7 0.000000 -2.103746 0.000000 6 0.000000 -2.791963 -1.162471 6 0.000000 -4.189676 -1.193979 6 0.000000 -4.907223 0.000000 6 0.000000 -4.189676 1.193979 6 0.000000 -2.791963 1.162471 1 0.000000 -2.246485 2.094419 1 0.000000 -4.710693 2.139639 1 0.000000 -5.987215 0.000000 1 0.000000 -4.710693 -2.139639 1 0.000000 -2.246485 -2.094419 7 0.000000 0.000000 2.103746 6 -1.162471 0.000000 2.791963 6 -1.193979 0.000000 4.189676 6 0.000000 0.000000 4.907223 6 1.193979 0.000000 4.189676 6 1.162471 0.000000 2.791963 1 2.094419 0.000000 2.246485 1 2.139639 0.000000 4.710693 1 0.000000 0.000000 5.987215 1 -2.139639 0.000000 4.710693 1 -2.094419 0.000000 2.246485 7 0.000000 0.000000 -2.103746 6 -1.162471 0.000000 -2.791963 6 -1.193979 0.000000 -4.189676 6 0.000000 0.000000 -4.907223 6 1.193979 0.000000 -4.189676 6 1.162471 0.000000 -2.791963 1 2.094419 0.000000 -2.246485 1 2.139639 0.000000 -4.710693 1 0.000000 0.000000 -5.987215 1 -2.139639 0.000000 -4.710693 1 -2.094419 0.000000 -2.246485 7 2.103746 0.000000 0.000000 6 2.791963 1.162471 0.000000 6 4.189676 1.193979 0.000000 6 4.907223 0.000000 0.000000 6 4.189676 -1.193979 0.000000 6 2.791963 -1.162471 0.000000 1 2.246485 -2.094419 0.000000 1 4.710693 -2.139639 0.000000 1 5.987215 0.000000 0.000000 1 4.710693 2.139639 0.000000 1 2.246485 2.094419 0.000000 7 -2.103746 0.000000 0.000000 6 -2.791963 1.162471 0.000000 6 -4.189676 1.193979 0.000000 6 -4.907223 0.000000 0.000000 6 -4.189676 -1.193979 0.000000 6 -2.791963 -1.162471 0.000000 1 -2.246485 -2.094419 0.000000 1 -4.710693 -2.139639 0.000000 1 -5.987215 0.000000 0.000000 1 -4.710693 2.139639 0.000000 1 -2.246485 2.094419 0.000000 2 1 1 2 3 1 2 7 1 1 13 1 1 24 1 1 35 1 1 46 1 1 57 1 13 14 1 13 18 1 24 25 1 24 29 1 35 36 1 35 40 1 46 47 1 46 51 1 57 58 1 57 62 1 38 39 1 38 37 1 38 43 1 36 37 1 36 45 1 40 39 1 40 41 1 39 42 1 37 44 1 25 26 1 25 34 1 14 15 1 14 23 1 18 17 1 18 19 1 15 16 1 15 22 1 17 16 1 17 20 1 60 61 1 60 59 1 60 65 1 58 59 1 58 67 1 62 61 1 62 63 1 61 64 1 59 66 1 47 48 1 47 56 1 27 26 1 27 28 1 27 32 1 29 28 1 29 30 1 26 33 1 28 31 1 5 6 1 5 4 1 5 10 1 3 4 1 3 12 1 7 6 1 7 8 1 6 9 1 4 11 1 50 51 1 50 49 1 50 53 1 51 52 1 49 48 1 49 54 1 16 21 1 48 55 1 ========================================= Symmetry Examples:O - V6P8O30 23 0.000000 0.000000 3.385400 8 -1.043100 1.527400 3.020100 15 -2.127600 2.127600 2.127600 8 -1.527400 3.020100 1.043100 23 0.000000 3.385400 0.000000 8 1.043100 3.020100 1.527400 15 2.127600 2.127600 2.127600 8 1.527400 1.043100 3.020100 8 3.020100 1.527400 1.043100 23 3.385400 0.000000 0.000000 8 3.020100 -1.527400 -1.043100 15 2.127600 -2.127600 -2.127600 8 1.043100 -3.020100 -1.527400 23 0.000000 -3.385400 0.000000 8 1.527400 -3.020100 1.043100 15 2.127600 -2.127600 2.127600 8 1.043100 -1.527400 3.020100 8 3.020100 -1.043100 1.527400 8 -1.527400 -3.020100 -1.043100 15 -2.127600 -2.127600 -2.127600 8 -3.020100 -1.043100 -1.527400 23 -3.385400 0.000000 0.000000 8 -3.020100 1.043100 1.527400 8 -3.020100 1.527400 -1.043100 15 -2.127600 2.127600 -2.127600 8 -1.527400 1.043100 -3.020100 23 0.000000 0.000000 -3.385400 8 1.527400 -1.043100 -3.020100 8 1.043100 1.527400 -3.020100 15 2.127600 2.127600 -2.127600 8 1.527400 3.020100 -1.043100 8 3.020100 1.043100 -1.527400 8 -1.043100 -1.527400 -3.020100 8 0.000000 0.000000 -4.951201 8 -1.043100 3.020100 -1.527400 8 -4.951201 0.000000 0.000000 8 -3.020100 -1.527400 1.043100 15 -2.127600 -2.127600 2.127600 8 -1.527400 -1.043100 3.020100 8 -1.043100 -3.020100 1.527400 8 0.000000 -4.951201 0.000000 8 4.951201 0.000000 0.000000 8 0.000000 4.951201 0.000000 8 0.000000 0.000000 4.951201 1 2 1 1 17 1 1 8 1 1 44 1 1 39 1 2 3 1 17 16 1 8 7 1 7 6 1 7 9 1 6 5 1 9 10 1 30 31 1 30 32 1 30 29 1 31 5 1 3 4 1 3 23 1 39 38 1 4 5 1 5 43 1 5 35 1 38 37 1 38 40 1 22 21 1 22 23 1 22 24 1 22 36 1 22 37 1 14 15 1 14 19 1 14 13 1 14 41 1 14 40 1 21 20 1 15 16 1 19 20 1 24 25 1 13 12 1 25 26 1 25 35 1 12 11 1 12 28 1 11 10 1 26 27 1 28 27 1 32 10 1 29 27 1 20 33 1 16 18 1 33 27 1 18 10 1 10 42 1 27 34 1 ========================================= Symmetry Examples:Oh - C8H8 6 0.788400 0.788400 0.788400 6 -0.788400 0.788400 0.788400 6 -0.788400 0.788400 -0.788400 6 0.788400 0.788400 -0.788400 6 0.788400 -0.788400 -0.788400 6 0.788400 -0.788400 0.788400 6 -0.788400 -0.788400 0.788400 6 -0.788400 -0.788400 -0.788400 1 -1.415200 -1.415200 -1.415200 1 -1.415200 -1.415200 1.415200 1 1.415200 -1.415200 1.415200 1 1.415200 -1.415200 -1.415200 1 1.415200 1.415200 -1.415200 1 -1.415200 1.415200 -1.415200 1 -1.415200 1.415200 1.415200 1 1.415200 1.415200 1.415200 1 2 1 1 4 1 1 6 1 1 16 1 2 3 1 2 7 1 2 15 1 3 4 1 3 8 1 3 14 1 4 5 1 4 13 1 6 5 1 6 7 1 6 11 1 5 8 1 5 12 1 8 7 1 8 9 1 7 10 1 ========================================= Symmetry Examples:Oh - Cr(CO)6 24 0.000000 0.000000 0.000000 6 0.000000 0.000000 1.909600 8 0.000000 0.000000 3.046000 6 0.000000 0.000000 -1.909600 8 0.000000 0.000000 -3.046000 6 0.000000 1.909600 0.000000 8 0.000000 3.046000 0.000000 6 -1.909600 0.000000 0.000000 8 -3.046000 0.000000 0.000000 6 1.909600 0.000000 0.000000 8 3.046000 0.000000 0.000000 6 0.000000 -1.909600 0.000000 8 0.000000 -3.046000 0.000000 1 2 1 1 4 1 1 6 1 1 8 1 1 10 1 1 12 1 2 3 3 4 5 3 6 7 3 8 9 3 10 11 3 12 13 3 ========================================= Symmetry Examples:Ih - C60 6 3.460075 0.118970 0.815403 6 3.364322 1.129182 -0.239668 6 2.697118 2.318772 -0.000701 6 2.087531 2.566153 1.306996 6 2.178107 1.610566 2.305015 6 2.883447 0.352973 2.052388 6 2.156709 -0.718432 2.735623 6 1.002213 -0.123002 3.410513 6 1.015438 1.316398 3.144383 6 -0.174940 1.993723 2.940344 6 -0.270693 3.003936 1.885274 6 0.829109 3.282197 1.091295 6 0.660953 3.477355 -0.349715 6 1.815448 2.881926 -1.024606 6 1.648653 2.225038 -2.232110 6 2.353993 0.967445 -2.484737 6 3.187992 0.434743 -1.516200 6 3.174767 -1.004657 -1.250069 6 3.342924 -1.199816 0.190940 6 2.655479 -2.213285 0.837230 6 2.045892 -1.965904 2.144928 6 0.774245 -2.689260 2.195355 6 0.597915 -3.383699 0.918824 6 1.760584 -3.089530 0.079456 6 1.601520 -2.904925 -1.283633 6 2.328258 -1.833520 -1.966868 6 1.446588 -1.270366 -2.990772 6 0.174941 -1.993722 -2.940344 6 -1.015437 -1.316397 -3.144383 6 -1.002212 0.123002 -3.410513 6 -2.156708 0.718432 -2.735623 6 -2.045891 1.965904 -2.144927 6 -2.655482 2.213285 -0.837229 6 -3.342926 1.199815 -0.190939 6 -3.174769 1.004656 1.250070 6 -3.187993 -0.434744 1.516200 6 -3.364324 -1.129183 0.239667 6 -2.697120 -2.318773 0.000701 6 -2.087530 -2.566153 -1.306998 6 -2.178106 -1.610566 -2.305015 6 -2.883449 -0.352973 -2.052388 6 -3.460077 -0.118970 -0.815403 6 -0.829108 -3.282196 -1.091296 6 -0.660951 -3.477355 0.349715 6 -1.815447 -2.881927 1.024604 6 -1.648651 -2.225040 2.232109 6 -0.317826 -2.126028 2.833752 6 -0.200674 -0.807243 3.458214 6 -1.459097 -0.091199 3.242511 6 -1.446587 1.270367 2.990772 6 -2.328261 1.833521 1.966868 6 -1.601519 2.904925 1.283632 6 -1.760583 3.089530 -0.079455 6 -0.597914 3.383699 -0.918824 6 -0.774244 2.689260 -2.195354 6 0.317827 2.126029 -2.833751 6 0.200676 0.807243 -3.458214 6 1.459098 0.091199 -3.242512 6 -2.353995 -0.967445 2.484737 6 0.270694 -3.003935 -1.885273 1 2 1 1 6 2 1 19 1 2 3 2 2 17 1 3 4 1 3 14 1 4 5 2 4 12 1 5 6 1 5 9 1 6 7 1 19 18 1 19 20 2 18 17 1 18 26 2 17 16 2 16 58 1 16 15 1 14 13 1 14 15 2 12 11 2 12 13 1 11 10 1 11 52 1 10 9 2 10 50 1 9 8 1 8 7 1 8 48 2 7 21 2 21 20 1 21 22 1 20 24 1 26 25 1 26 27 1 25 24 2 25 60 1 24 23 1 23 22 1 23 44 2 22 47 2 47 48 1 47 46 1 48 49 1 49 50 2 49 59 1 50 51 1 13 54 2 34 33 2 34 35 1 34 42 1 33 32 1 33 53 1 32 31 2 32 55 1 31 41 1 31 30 1 41 40 1 41 42 2 37 36 1 37 38 2 37 42 1 36 35 1 36 59 2 35 51 2 51 52 1 52 53 2 53 54 1 55 56 2 55 54 1 56 57 1 56 15 1 57 30 2 57 58 1 30 29 1 29 40 1 29 28 2 40 39 2 39 38 1 39 43 1 38 45 1 59 46 1 46 45 2 45 44 1 44 43 1 43 60 2 60 28 1 28 27 1 27 58 2 =========================================