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3,3'-Dimethyl-5,5'-di-tert-butyl-4,4'-diphenoquinone |
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ID: API-45692 CAS:2417-00-7 Supplier:APIchem SMILES:O=C1C(=C/C(=C2/C=C(C(C)(C)C)C(=O)C(=C2)C)C=C1C)C(C)(C)C ChemMol.com FORMULA: C22H28O2
MASS: 324.4565
EXACT MASS: 324.2089301
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.0000 0.0000
C 3 2.0000 6.2450 0.0000
C 4 6.2450 2.0000 6.0828 0.0000
C 5 5.5678 1.7320 5.1962 1.0000 0.0000
C 6 1.7321 5.5677 1.0000 5.1962 4.3589 0.0000
C 7 4.0000 3.0000 3.4641 2.6458 1.7321 2.6457
C 8 3.0000 4.0000 2.6457 3.4641 2.6458 1.7320
C 9 4.5826 2.6458 4.3589 1.7321 1.0001 3.4641
C 10 2.6458 4.5826 1.7320 4.3589 3.4641 1.0000
C 11 7.0000 2.6457 7.0000 1.0000 2.0000 6.0828
C 12 5.5982 2.9093 5.7275 1.0000 1.4142 4.7753
C 13 2.6458 7.0000 1.0000 7.0000 6.0828 2.0000
C 14 2.9094 5.5982 1.0000 5.7275 4.7753 1.4142
C 15 1.2393 6.9757 1.0000 6.5724 5.7616 1.4142
C 16 6.9757 1.2393 6.5724 1.0000 1.4142 5.7616
C 17 6.0000 1.0000 5.2915 1.7320 1.0000 4.5826
C 18 1.0000 6.0000 1.7321 5.2916 4.5827 1.0001
C 19 1.7320 5.5678 2.6458 4.5827 4.0001 1.7321
C 20 5.5678 1.7320 4.5826 2.6457 1.7320 4.0000
C 21 2.6458 4.5826 3.0000 3.6056 3.0000 2.0000
C 22 4.5826 2.6457 3.6056 3.0000 2.0000 3.0000
C 23 6.2450 2.0000 5.0000 3.4641 2.6457 4.5826
C 24 2.0000 6.2450 3.4641 5.0001 4.5826 2.6458
H 25 3.1408 4.4187 1.8396 4.4727 3.5192 1.4157
H 26 4.4187 3.1408 4.4726 1.8397 1.4158 3.5191
H 27 1.7777 7.3908 1.1766 7.0993 6.2579 1.9038
H 28 7.3909 1.7777 7.0993 1.1766 1.9038 6.2579
H 29 7.4602 1.0063 6.9313 1.6200 1.9038 6.1678
H 30 6.5928 0.8248 6.0631 1.1766 1.0698 5.2916
H 31 5.1132 2.7583 5.1350 1.1766 1.0698 4.1962
H 32 5.2531 3.4980 5.5863 1.6200 1.9038 4.6051
H 33 6.1078 3.1762 6.3252 1.1766 1.9038 5.3636
H 34 6.6344 3.0874 6.7943 1.1766 2.0939 5.8449
H 35 7.4970 3.1407 7.5792 1.6200 2.6200 6.6486
H 36 7.3996 2.2883 7.2530 1.1766 2.0939 6.3723
H 37 1.0063 7.4601 1.6200 6.9313 6.1678 1.9038
H 38 0.8248 6.5928 1.1766 6.0631 5.2916 1.0698
H 39 2.7584 5.1131 1.1766 5.1350 4.1962 1.0698
H 40 3.4981 5.2531 1.6200 5.5863 4.6051 1.9038
H 41 3.1763 6.1077 1.1766 6.3252 5.3636 1.9038
H 42 3.0875 6.6344 1.1766 6.7943 5.8449 2.0939
H 43 3.1408 7.4969 1.6200 7.5792 6.6486 2.6200
H 44 2.2884 7.3996 1.1766 7.2530 6.3723 2.0939
H 45 4.4187 3.1407 3.2069 3.6200 2.6200 2.7431
H 46 3.1408 4.4186 3.6200 3.2069 2.7431 2.6200
H 47 6.6898 1.4956 5.5456 3.1995 2.5121 5.0675
H 48 6.7055 2.3716 5.3370 4.0130 3.2379 5.0104
H 49 5.8323 2.5558 4.4738 3.8121 2.9083 4.1339
H 50 1.4956 6.6898 3.1995 5.5456 5.0676 2.5121
H 51 2.3716 6.7055 4.0130 5.3371 5.0105 3.2380
H 52 2.5558 5.8323 3.8121 4.4739 4.1340 2.9083
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7320 1.0000 2.6457 0.0000
C 11 3.6056 4.3589 2.6458 5.2915 0.0000
C 12 2.5036 3.0880 1.5060 4.0664 1.4142 0.0000
C 13 4.3589 3.6055 5.2915 2.6457 7.9373 6.6936
C 14 3.0880 2.5036 4.0664 1.5060 6.6936 5.5324
C 15 4.0576 3.1196 4.8439 2.3942 7.4294 6.0828
C 16 3.1197 4.0576 2.3942 4.8440 1.4142 2.0000
C 17 2.0000 3.0000 1.7321 3.6056 2.6457 2.3942
C 18 3.0000 2.0000 3.6056 1.7321 6.0828 4.6981
C 19 2.6458 1.7321 3.0000 2.0000 5.2916 3.8823
C 20 1.7321 2.6458 2.0000 3.0000 3.6055 3.1196
C 21 1.7320 1.0000 2.0000 1.7320 4.3589 2.9671
C 22 1.0001 1.7321 1.7321 2.0000 4.0000 3.1623
C 23 2.6458 3.4641 3.0000 3.6055 4.3589 4.0576
C 24 3.4641 2.6458 3.6055 3.0000 5.5678 4.1642
H 25 1.8397 1.4158 2.8292 0.6200 5.4428 4.3144
H 26 1.4158 1.8397 0.6200 2.8292 2.6009 1.2564
H 27 4.5352 3.6354 5.3673 2.8242 7.9775 6.6486
H 28 3.6355 4.5353 2.8243 5.3674 1.0698 2.0939
H 29 3.5257 4.4985 2.9036 5.2189 1.9038 2.6200
H 30 2.6489 3.6234 2.0632 4.3461 1.9038 2.0939
H 31 1.8848 2.4901 0.8901 3.4584 1.9038 0.6200
H 32 2.6112 3.0021 1.6788 4.0016 1.9038 0.6200
H 33 3.1229 3.6933 2.1242 4.6776 1.0698 0.6200
H 34 3.5086 4.1517 2.5121 5.1222 0.6200 1.0698
H 35 4.2101 4.9340 3.2380 5.8809 0.6200 1.9038
H 36 3.8024 4.6403 2.9083 5.5256 0.6200 1.9038
H 37 4.4984 3.5256 5.2188 2.9035 7.7487 6.3723
H 38 3.6233 2.6488 4.3461 2.0631 6.8935 5.5285
H 39 2.4900 1.8848 3.4584 0.8901 6.0933 4.9165
H 40 3.0021 2.6112 4.0016 1.6788 6.5732 5.5000
H 41 3.6933 3.1229 4.6776 2.1242 7.2971 6.1492
H 42 4.1517 3.5086 5.1222 2.5121 7.7565 6.5732
H 43 4.9340 4.2100 5.8808 3.2380 8.5255 7.2971
H 44 4.6402 3.8024 5.5256 2.9083 8.1613 6.8680
H 45 1.4158 1.8397 2.2901 1.7733 4.6200 3.7556
H 46 1.8396 1.4158 1.7732 2.2901 3.8787 2.4675
H 47 2.9083 3.8121 3.0634 4.0750 4.0203 3.9142
H 48 3.2380 4.0130 3.6200 4.0601 4.8707 4.6521
H 49 2.5121 3.1995 3.0634 3.1879 4.7545 4.2867
H 50 3.8121 2.9083 4.0750 3.0634 6.1504 4.7407
H 51 4.0130 3.2380 4.0601 3.6200 5.8193 4.4442
H 52 3.1995 2.5121 3.1879 3.0634 4.9942 3.6021
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4142 0.0000
C 15 1.4142 2.0000 0.0000
C 16 7.4294 6.0828 7.1689 0.0000
C 17 6.0828 4.6981 5.9940 1.5060 0.0000
C 18 2.6458 2.3942 1.5060 5.9941 5.0001 0.0000
C 19 3.6056 3.1197 2.5036 5.3786 4.5826 1.0000
C 20 5.2915 3.8822 5.3785 2.5036 1.0000 4.5826
C 21 4.0000 3.1623 3.1623 4.3814 3.6055 1.7321
C 22 4.3589 2.9671 4.3814 3.1623 1.7320 3.6056
C 23 5.5677 4.1641 5.8873 3.0880 1.7320 5.2915
C 24 4.3589 4.0576 3.0880 5.8874 5.2915 1.7320
H 25 2.6008 1.2564 2.6814 4.8368 3.4849 2.2901
H 26 5.4428 4.3144 4.8368 2.6815 2.2901 3.4849
H 27 1.0698 2.0939 0.6200 7.6549 6.4244 2.1242
H 28 7.9775 6.6486 7.6549 0.6200 2.1242 6.4244
H 29 7.7487 6.3723 7.5815 0.6200 1.6788 6.4691
H 30 6.8935 5.5285 6.7050 0.6200 0.8901 5.5994
H 31 6.0933 4.9165 5.5285 2.0939 2.0631 4.1829
H 32 6.5732 5.5000 5.8449 2.6200 2.9035 4.4047
H 33 7.2971 6.1492 6.6486 2.0939 2.8242 5.2361
H 34 7.7565 6.5732 7.1498 1.9038 2.9083 5.7523
H 35 8.5255 7.2971 7.9775 1.9038 3.2380 6.6019
H 36 8.1613 6.8680 7.7487 1.0698 2.5121 6.4561
H 37 1.9038 2.6200 0.6200 7.5815 6.4690 1.6788
H 38 1.9038 2.0939 0.6200 6.7050 5.5993 0.8901
H 39 1.9038 0.6200 2.0939 5.5285 4.1828 2.0632
H 40 1.9038 0.6200 2.6200 5.8449 4.4046 2.9036
H 41 1.0698 0.6200 2.0939 6.6486 5.2360 2.8243
H 42 0.6200 1.0698 1.9038 7.1498 5.7523 2.9083
H 43 0.6200 1.9038 1.9038 7.9775 6.6018 3.2380
H 44 0.6200 1.9038 1.0698 7.7487 6.4560 2.5121
H 45 3.8787 2.4675 4.0596 3.7556 2.2901 3.4850
H 46 4.6200 3.7556 3.7556 4.0596 3.4849 2.2901
H 47 6.1504 4.7406 6.4057 2.6744 1.5200 5.7167
H 48 5.8193 4.4441 6.2624 3.5449 2.2900 5.7745
H 49 4.9941 3.6021 5.3903 3.5620 2.1114 4.9081
H 50 4.0204 3.9142 2.6745 6.4058 5.7167 1.5200
H 51 4.8708 4.6521 3.5449 6.2625 5.7745 2.2900
H 52 4.7546 4.2868 3.5620 5.3904 4.9081 2.1114
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.3590 0.0000
C 21 1.0001 3.4641 0.0000
C 22 3.4642 1.0000 2.6458 0.0000
C 23 5.1962 1.0000 4.3589 1.7320 0.0000
C 24 1.0000 5.1962 1.7321 4.3590 6.0828 0.0000
H 25 2.6200 2.7431 2.2900 1.7733 3.2070 3.6200
H 26 2.7431 2.6200 1.7732 2.2901 3.6200 3.2070
H 27 3.1229 5.7474 3.7556 4.7624 6.1761 3.6933
H 28 5.7475 3.1229 4.7624 3.7556 3.6933 6.1762
H 29 5.9033 2.6112 4.9033 3.4095 3.0021 6.4541
H 30 5.0590 1.8848 4.0596 2.5815 2.4900 5.6520
H 31 3.4259 2.6488 2.4675 2.5815 3.6233 3.8242
H 32 3.5215 3.5256 2.6845 3.4095 4.4984 3.6872
H 33 4.3791 3.6354 3.5055 3.7556 4.5352 4.5634
H 34 4.9081 3.8024 4.0203 4.0478 4.6402 5.1005
H 35 5.7745 4.2100 4.8708 4.6200 4.9340 5.9770
H 36 5.7167 3.5086 4.7546 4.0478 4.1517 6.0625
H 37 2.6112 5.9032 3.4095 4.9033 6.4540 3.0021
H 38 1.8848 5.0589 2.5815 4.0596 5.6519 2.4901
H 39 2.6489 3.4258 2.5815 2.4675 3.8241 3.6234
H 40 3.5257 3.5215 3.4095 2.6845 3.6871 4.4985
H 41 3.6355 4.3791 3.7556 3.5055 4.5633 4.5353
H 42 3.8024 4.9080 4.0478 4.0203 5.1005 4.6403
H 43 4.2101 5.7745 4.6200 4.8708 5.9770 4.9340
H 44 3.5086 5.7166 4.0478 4.7546 6.0625 4.1517
H 45 3.5192 1.4158 2.8292 0.6200 1.8396 4.4727
H 46 1.4158 3.5191 0.6200 2.8292 4.4726 1.8397
H 47 5.5323 1.1766 4.6402 2.1114 0.6200 6.3723
H 48 5.7415 1.6199 4.9339 2.2900 0.6200 6.6486
H 49 4.9156 1.1766 4.1517 1.5200 0.6200 5.8449
H 50 1.1766 5.5323 2.1115 4.6403 6.3723 0.6200
H 51 1.6199 5.7415 2.2901 4.9340 6.6486 0.6200
H 52 1.1766 4.9156 1.5201 4.1518 5.8449 0.6200
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 3.1269 0.0000
H 27 3.0083 5.3966 0.0000
H 28 5.3966 3.0084 8.1591 0.0000
H 29 5.1480 3.2488 8.0426 0.8768 0.0000
H 30 4.2936 2.4697 7.1689 1.2400 0.8768 0.0000
H 31 3.6952 0.6981 6.0828 2.3532 2.6924 2.0000
H 32 4.3309 1.2096 6.4317 2.6924 3.2400 2.6924
H 33 4.9339 1.8543 7.2234 2.0000 2.6924 2.3532
H 34 5.3411 2.3258 7.7177 1.6640 2.4531 2.2910
H 35 6.0492 3.1408 8.5355 1.4142 2.2910 2.4531
H 36 5.6117 2.9814 8.2757 0.5374 1.4142 1.6640
H 37 3.2487 5.1479 0.8768 8.0426 8.0208 7.1444
H 38 2.4696 4.2935 1.2400 7.1689 7.1444 6.2682
H 39 0.6980 3.6952 2.3532 6.0828 5.8456 4.9898
H 40 1.2096 4.3309 2.6924 6.4317 6.0828 5.2657
H 41 1.8543 4.9339 2.0000 7.2234 6.9145 6.0828
H 42 2.3257 5.3411 1.6640 7.7177 7.4294 6.5912
H 43 3.1407 6.0492 1.4142 8.5355 8.2757 7.4294
H 44 2.9813 5.6117 0.5374 8.2757 8.1029 7.2365
H 45 1.3801 2.8059 4.3814 4.3563 3.9660 3.1623
H 46 2.8059 1.3800 4.3563 4.3814 4.6181 3.8123
H 47 3.7270 3.6727 6.7219 3.2544 2.4990 2.1173
H 48 3.6055 4.2400 6.5052 4.1298 3.3730 2.9743
H 49 2.7290 3.6727 5.6457 4.1783 3.5424 2.9473
H 50 3.6727 3.7270 3.2545 6.7220 6.9579 6.1362
H 51 4.2400 3.6055 4.1298 6.5053 6.8468 6.0735
H 52 3.6727 2.7290 4.1783 5.6458 5.9721 5.1968
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 1.2400 0.8768 0.0000
H 34 1.6640 1.4142 0.5374 0.0000
H 35 2.4531 2.2910 1.4142 0.8768 0.0000
H 36 2.2910 2.4531 1.6640 1.2400 0.8768 0.0000
H 37 5.8456 6.0828 6.9145 7.4294 8.2757 8.1029
H 38 4.9898 5.2657 6.0828 6.5912 7.4294 7.2365
H 39 4.3018 4.8800 5.5324 5.9608 6.6936 6.2845
H 40 4.8800 5.5373 6.1200 6.5099 7.1869 6.6936
H 41 5.5324 6.1200 6.7665 7.1869 7.9033 7.4575
H 42 5.9608 6.5099 7.1869 7.6220 8.3575 7.9373
H 43 6.6936 7.1869 7.9033 8.3575 9.1180 8.7344
H 44 6.2845 6.6936 7.4575 7.9373 8.7344 8.4250
H 45 3.1623 3.9660 4.3563 4.6614 5.2400 4.6614
H 46 2.0351 2.1192 2.9671 3.4939 4.3589 4.3186
H 47 3.5568 4.4133 4.3312 4.3680 4.5652 3.7437
H 48 4.2334 5.1068 5.1118 5.1886 5.4270 4.6146
H 49 3.7914 4.6651 4.8110 4.9753 5.3494 4.6072
H 50 4.3695 4.2830 5.1598 5.6972 6.5741 6.6307
H 51 4.1737 3.9166 4.7802 5.3117 6.1810 6.3470
H 52 3.3054 3.1008 3.9742 4.5101 5.3852 5.5056
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 2.6924 2.0000 0.0000
H 40 3.2400 2.6924 0.8768 0.0000
H 41 2.6924 2.3532 1.2400 0.8768 0.0000
H 42 2.4531 2.2910 1.6640 1.4142 0.5374 0.0000
H 43 2.2910 2.4531 2.4531 2.2910 1.4142 0.8768
H 44 1.4142 1.6640 2.2910 2.4531 1.6640 1.2400
H 45 4.6181 3.8123 2.0351 2.1192 2.9671 3.4939
H 46 3.9660 3.1623 3.1623 3.9660 4.3563 4.6614
H 47 6.9578 6.1361 4.3694 4.2830 5.1598 5.6972
H 48 6.8467 6.0734 4.1736 3.9165 4.7801 5.3116
H 49 5.9720 5.1967 3.3053 3.1007 3.9741 4.5101
H 50 2.4990 2.1173 3.5569 4.4134 4.3313 4.3680
H 51 3.3730 2.9743 4.2335 5.1069 5.1119 5.1887
H 52 3.5424 2.9473 3.7914 4.6652 4.8111 4.9753
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 4.3589 4.3186 0.0000
H 46 5.2400 4.6614 3.1269 0.0000
H 47 6.5740 6.6306 2.3470 4.6766 0.0000
H 48 6.1809 6.3469 2.2900 5.0727 0.8768 0.0000
H 49 5.3851 5.5055 1.4244 4.3482 1.2399 0.8768
H 50 4.5653 3.7437 4.6767 2.3470 6.7068 6.9145
H 51 5.4271 4.6147 5.0728 2.2901 6.9145 7.2234
H 52 5.3494 4.6073 4.3483 1.4245 6.0828 6.4317
H 49 H 50 H 51 H 52
--------------------------------------------
H 49 0.0000
H 50 6.0828 0.0000
H 51 6.4317 0.8768 0.0000
H 52 5.6652 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2873187279
O 2 -0.2873187279
C 3 -0.0090315421
C 4 -0.0090315421
C 5 0.0054835914
C 6 0.0054835914
C 7 -0.0171120736
C 8 -0.0171120736
C 9 -0.0466891537
C 10 -0.0466891537
C 11 -0.0559247956
C 12 -0.0559247956
C 13 -0.0559247956
C 14 -0.0559247956
C 15 -0.0559247956
C 16 -0.0559247956
C 17 0.1855374298
C 18 0.1855374298
C 19 -0.0029340691
C 20 -0.0029340691
C 21 -0.0474679599
C 22 -0.0474679599
C 23 -0.0360558504
C 24 -0.0360558504
H 25 0.0627662380
H 26 0.0627662380
H 27 0.0238053714
H 28 0.0238053714
H 29 0.0238053714
H 30 0.0238053714
H 31 0.0238053714
H 32 0.0238053714
H 33 0.0238053714
H 34 0.0238053714
H 35 0.0238053714
H 36 0.0238053714
H 37 0.0238053714
H 38 0.0238053714
H 39 0.0238053714
H 40 0.0238053714
H 41 0.0238053714
H 42 0.0238053714
H 43 0.0238053714
H 44 0.0238053714
H 45 0.0627397169
H 46 0.0627397169
H 47 0.0278694816
H 48 0.0278694816
H 49 0.0278694816
H 50 0.0278694816
H 51 0.0278694816
H 52 0.0278694816
BOND ANGLES
13 3 6 C3 C3 C2 179.974
3 6 10 C3 C2 C2 120.001
3 6 18 C3 C2 C2 119.998
14 3 6 C3 C3 C2 90.000
3 6 10 C3 C2 C2 120.001
3 6 18 C3 C2 C2 119.998
15 3 6 C3 C3 C2 90.000
3 6 10 C3 C2 C2 120.001
3 6 18 C3 C2 C2 119.998
6 3 13 C2 C3 C3 179.974
3 13 42 C3 C3 HC 90.000
3 13 43 C3 C3 HC 179.974
3 13 44 C3 C3 HC 90.000
14 3 13 C3 C3 C3 90.000
3 13 42 C3 C3 HC 90.000
3 13 43 C3 C3 HC 179.974
3 13 44 C3 C3 HC 90.000
15 3 13 C3 C3 C3 90.000
3 13 42 C3 C3 HC 90.000
3 13 43 C3 C3 HC 179.974
3 13 44 C3 C3 HC 90.000
6 3 14 C2 C3 C3 90.000
3 14 39 C3 C3 HC 90.000
3 14 40 C3 C3 HC 179.974
3 14 41 C3 C3 HC 90.000
13 3 14 C3 C3 C3 90.000
3 14 39 C3 C3 HC 90.000
3 14 40 C3 C3 HC 179.974
3 14 41 C3 C3 HC 90.000
15 3 14 C3 C3 C3 179.974
3 14 39 C3 C3 HC 90.000
3 14 40 C3 C3 HC 179.974
3 14 41 C3 C3 HC 90.000
6 3 15 C2 C3 C3 90.000
3 15 27 C3 C3 HC 90.000
3 15 37 C3 C3 HC 179.974
3 15 38 C3 C3 HC 90.000
13 3 15 C3 C3 C3 90.000
3 15 27 C3 C3 HC 90.000
3 15 37 C3 C3 HC 179.974
3 15 38 C3 C3 HC 90.000
14 3 15 C3 C3 C3 179.974
3 15 27 C3 C3 HC 90.000
3 15 37 C3 C3 HC 179.974
3 15 38 C3 C3 HC 90.000
11 4 5 C3 C3 C2 179.974
4 5 9 C3 C2 C2 119.998
4 5 17 C3 C2 C2 120.001
12 4 5 C3 C3 C2 90.000
4 5 9 C3 C2 C2 119.998
4 5 17 C3 C2 C2 120.001
16 4 5 C3 C3 C2 90.000
4 5 9 C3 C2 C2 119.998
4 5 17 C3 C2 C2 120.001
5 4 11 C2 C3 C3 179.974
4 11 34 C3 C3 HC 90.000
4 11 35 C3 C3 HC 179.974
4 11 36 C3 C3 HC 90.000
12 4 11 C3 C3 C3 90.000
4 11 34 C3 C3 HC 90.000
4 11 35 C3 C3 HC 179.974
4 11 36 C3 C3 HC 90.000
16 4 11 C3 C3 C3 90.000
4 11 34 C3 C3 HC 90.000
4 11 35 C3 C3 HC 179.974
4 11 36 C3 C3 HC 90.000
5 4 12 C2 C3 C3 90.000
4 12 31 C3 C3 HC 90.000
4 12 32 C3 C3 HC 179.974
4 12 33 C3 C3 HC 90.000
11 4 12 C3 C3 C3 90.000
4 12 31 C3 C3 HC 90.000
4 12 32 C3 C3 HC 179.974
4 12 33 C3 C3 HC 90.000
16 4 12 C3 C3 C3 179.974
4 12 31 C3 C3 HC 90.000
4 12 32 C3 C3 HC 179.974
4 12 33 C3 C3 HC 90.000
5 4 16 C2 C3 C3 90.000
4 16 28 C3 C3 HC 90.000
4 16 29 C3 C3 HC 179.974
4 16 30 C3 C3 HC 90.000
11 4 16 C3 C3 C3 90.000
4 16 28 C3 C3 HC 90.000
4 16 29 C3 C3 HC 179.974
4 16 30 C3 C3 HC 90.000
12 4 16 C3 C3 C3 179.974
4 16 28 C3 C3 HC 90.000
4 16 29 C3 C3 HC 179.974
4 16 30 C3 C3 HC 90.000
17 5 9 C2 C2 C2 120.001
5 9 26 C2 C2 HC 120.000
9 5 17 C2 C2 C2 120.001
5 17 20 C2 C2 C2 120.001
18 6 10 C2 C2 C2 120.001
6 10 25 C2 C2 HC 119.998
10 6 18 C2 C2 C2 120.001
6 18 19 C2 C2 C2 119.998
9 7 8 C2 C2 C2 120.001
7 8 10 C2 C2 C2 120.001
7 8 21 C2 C2 C2 119.999
22 7 8 C2 C2 C2 120.001
7 8 10 C2 C2 C2 120.001
7 8 21 C2 C2 C2 119.999
8 7 9 C2 C2 C2 120.001
7 9 26 C2 C2 HC 120.002
22 7 9 C2 C2 C2 119.998
7 9 26 C2 C2 HC 120.002
8 7 22 C2 C2 C2 120.001
7 22 45 C2 C2 HC 119.998
9 7 22 C2 C2 C2 119.998
7 22 45 C2 C2 HC 119.998
21 8 10 C2 C2 C2 120.001
8 10 25 C2 C2 HC 120.002
10 8 21 C2 C2 C2 120.001
8 21 46 C2 C2 HC 120.001
35 11 34 HC C3 HC 90.000
36 11 34 HC C3 HC 179.974
34 11 35 HC C3 HC 90.000
36 11 35 HC C3 HC 90.000
34 11 36 HC C3 HC 179.974
35 11 36 HC C3 HC 90.000
32 12 31 HC C3 HC 90.000
33 12 31 HC C3 HC 179.974
31 12 32 HC C3 HC 90.000
33 12 32 HC C3 HC 90.000
31 12 33 HC C3 HC 179.974
32 12 33 HC C3 HC 90.000
43 13 42 HC C3 HC 90.000
44 13 42 HC C3 HC 179.974
42 13 43 HC C3 HC 90.000
44 13 43 HC C3 HC 90.000
42 13 44 HC C3 HC 179.974
43 13 44 HC C3 HC 90.000
40 14 39 HC C3 HC 90.000
41 14 39 HC C3 HC 179.974
39 14 40 HC C3 HC 90.000
41 14 40 HC C3 HC 90.000
39 14 41 HC C3 HC 179.974
40 14 41 HC C3 HC 90.000
37 15 27 HC C3 HC 90.000
38 15 27 HC C3 HC 179.974
27 15 37 HC C3 HC 90.000
38 15 37 HC C3 HC 90.000
27 15 38 HC C3 HC 179.974
37 15 38 HC C3 HC 90.000
29 16 28 HC C3 HC 90.000
30 16 28 HC C3 HC 179.974
28 16 29 HC C3 HC 90.000
30 16 29 HC C3 HC 90.000
28 16 30 HC C3 HC 179.974
29 16 30 HC C3 HC 90.000
24 19 21 C3 C2 C2 120.001
19 21 46 C2 C2 HC 119.998
21 19 24 C2 C2 C3 120.001
19 24 50 C2 C3 HC 90.001
19 24 51 C2 C3 HC 179.974
19 24 52 C2 C3 HC 89.999
23 20 22 C3 C2 C2 119.999
20 22 45 C2 C2 HC 120.001
22 20 23 C2 C2 C3 119.999
20 23 47 C2 C3 HC 90.001
20 23 48 C2 C3 HC 179.974
20 23 49 C2 C3 HC 89.999
48 23 47 HC C3 HC 90.000
49 23 47 HC C3 HC 179.974
47 23 48 HC C3 HC 90.000
49 23 48 HC C3 HC 90.000
47 23 49 HC C3 HC 179.974
48 23 49 HC C3 HC 90.000
51 24 50 HC C3 HC 90.000
52 24 50 HC C3 HC 179.974
50 24 51 HC C3 HC 90.000
52 24 51 HC C3 HC 90.000
50 24 52 HC C3 HC 179.974
51 24 52 HC C3 HC 90.000
TORSION ANGLES
13 3 6 10 180.000
13 3 6 18 180.000
14 3 6 10 0.026
14 3 6 18 179.974
15 3 6 10 179.974
15 3 6 18 0.026
6 3 13 42 180.000
6 3 13 43 180.000
6 3 13 44 180.000
14 3 13 42 0.026
14 3 13 43 180.000
14 3 13 44 179.974
15 3 13 42 179.974
15 3 13 43 180.000
15 3 13 44 0.026
6 3 14 39 0.026
6 3 14 40 180.000
6 3 14 41 179.974
13 3 14 39 179.974
13 3 14 40 180.000
13 3 14 41 0.026
15 3 14 39 180.000
15 3 14 40 180.000
15 3 14 41 180.000
6 3 15 27 179.974
6 3 15 37 180.000
6 3 15 38 0.026
13 3 15 27 0.026
13 3 15 37 180.000
13 3 15 38 179.974
14 3 15 27 180.000
14 3 15 37 180.000
14 3 15 38 180.000
11 4 5 9 180.000
11 4 5 17 180.000
12 4 5 9 0.026
12 4 5 17 179.974
16 4 5 9 179.974
16 4 5 17 0.026
5 4 11 34 180.000
5 4 11 35 180.000
5 4 11 36 180.000
12 4 11 34 0.026
12 4 11 35 180.000
12 4 11 36 179.974
16 4 11 34 179.974
16 4 11 35 180.000
16 4 11 36 0.026
5 4 12 31 0.026
5 4 12 32 180.000
5 4 12 33 179.974
11 4 12 31 179.974
11 4 12 32 180.000
11 4 12 33 0.026
16 4 12 31 180.000
16 4 12 32 180.000
16 4 12 33 180.000
5 4 16 28 179.974
5 4 16 29 180.000
5 4 16 30 0.026
11 4 16 28 0.026
11 4 16 29 180.000
11 4 16 30 179.974
12 4 16 28 180.000
12 4 16 29 180.000
12 4 16 30 180.000
4 5 9 7 179.974
4 5 9 26 0.026
17 5 9 7 0.026
17 5 9 26 179.974
4 5 17 2 0.026
4 5 17 20 179.974
9 5 17 2 179.974
9 5 17 20 0.026
3 6 10 8 179.974
3 6 10 25 0.026
18 6 10 8 0.026
18 6 10 25 179.974
3 6 18 1 0.026
3 6 18 19 179.974
10 6 18 1 179.974
10 6 18 19 0.026
9 7 8 10 179.974
9 7 8 21 0.026
22 7 8 10 0.026
22 7 8 21 179.974
8 7 9 5 179.974
8 7 9 26 0.026
22 7 9 5 0.026
22 7 9 26 179.974
8 7 22 20 179.974
8 7 22 45 0.026
9 7 22 20 0.026
9 7 22 45 179.974
7 8 10 6 179.974
7 8 10 25 0.026
21 8 10 6 0.026
21 8 10 25 179.974
7 8 21 19 179.974
7 8 21 46 0.026
10 8 21 19 0.026
10 8 21 46 179.974
2 17 20 22 179.974
2 17 20 23 0.026
5 17 20 22 0.026
5 17 20 23 179.974
1 18 19 21 179.974
1 18 19 24 0.026
6 18 19 21 0.026
6 18 19 24 179.974
18 19 21 8 0.026
18 19 21 46 179.974
24 19 21 8 179.974
24 19 21 46 0.026
18 19 24 50 0.026
18 19 24 51 179.974
18 19 24 52 179.974
21 19 24 50 179.974
21 19 24 51 0.026
21 19 24 52 0.026
17 20 22 7 0.026
17 20 22 45 179.974
23 20 22 7 179.974
23 20 22 45 0.026
17 20 23 47 0.026
17 20 23 48 179.974
17 20 23 49 179.974
22 20 23 47 179.974
22 20 23 48 0.026
22 20 23 49 0.026
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