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Esmolol |
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ID: API-28966 CAS:103598-03-4 Supplier:APIchem SMILES:O(CC(O)CNC(C)C)c1ccc(CCC(=O)OC)cc1 ChemMol.com FORMULA: C16H25NO4
MASS: 295.3740
EXACT MASS: 295.1783583
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.0000 0.0000
O 3 6.2450 8.1853 0.0000
O 4 6.0000 8.0000 1.7320 0.0000
N 5 3.4641 2.0000 9.6437 9.1652 0.0000
C 6 1.7321 1.0001 7.9373 7.5498 1.7320 0.0000
C 7 2.6458 1.7321 8.7178 8.1854 1.0000 1.0000
C 8 4.3589 3.0000 10.4403 9.8489 1.0000 2.6457
C 9 1.0001 1.7321 7.0000 6.5574 2.6457 1.0000
C 10 5.1962 3.6056 11.3578 10.8167 1.7320 3.4641
C 11 4.5827 3.6056 10.3923 9.6437 1.7321 3.0000
C 12 3.0000 5.0000 3.4641 3.0000 6.2450 4.5826
C 13 4.0000 6.0000 2.6457 2.0000 7.2111 5.5678
C 14 1.0000 3.0000 5.2915 5.0000 4.3589 2.6458
C 15 2.6457 4.5826 3.6055 3.6055 6.0828 4.3589
C 16 2.6458 4.5826 4.3589 3.6056 5.5678 4.0000
C 17 1.7320 3.6055 4.5826 4.5826 5.1962 3.4641
C 18 1.7321 3.6056 5.1962 4.5826 4.5826 3.0000
C 19 4.5826 6.5574 1.7320 1.7320 7.9373 6.2450
C 20 5.5678 7.5498 1.0000 1.0000 8.8882 7.2111
C 21 7.2111 9.1651 1.0000 2.0000 10.5830 8.8882
H 22 2.2901 0.8744 8.5255 8.1661 1.2346 0.6200
H 23 2.4060 2.0296 8.2784 7.6680 1.5967 1.0813
H 24 3.1513 2.3452 9.0740 8.4394 1.0812 1.5968
H 25 4.3318 2.7431 10.5178 10.0242 0.8743 2.6008
H 26 3.5192 1.7733 9.7593 9.3864 0.6200 1.8397
H 27 1.0813 2.3451 6.5507 6.0148 3.1512 1.5967
H 28 1.5969 2.0296 7.3456 6.7707 2.4059 1.0812
H 29 5.5323 4.0751 11.6083 10.9821 2.1114 3.8121
H 30 4.0020 3.1880 9.7724 9.0318 1.5201 2.4825
H 31 4.8213 4.0602 10.4108 9.5669 2.2901 3.3533
H 32 5.1725 4.0751 11.0123 10.2566 2.1115 3.5505
H 33 5.7415 4.0601 11.9333 11.4195 2.2901 4.0130
H 34 4.9156 3.1879 11.1362 10.6847 1.5200 3.1995
H 35 4.5875 6.5860 2.4059 1.4332 7.7334 6.1177
H 36 3.9399 5.9239 3.1512 2.1944 6.9829 5.3983
H 37 2.6200 0.6200 8.7923 8.6200 1.7733 1.4158
H 38 3.1407 5.0104 3.2069 3.4849 6.6018 4.8708
H 39 3.1408 5.0104 4.4726 3.4849 5.8193 4.3433
H 40 4.0630 6.0148 2.1829 2.3451 7.4664 5.7557
H 41 4.8385 6.7707 1.4155 2.0295 8.2567 6.5416
H 42 1.8396 3.4849 4.8212 5.0104 5.2330 3.5192
H 43 1.8397 3.4849 5.7415 5.0104 4.2029 2.7431
H 44 7.3846 9.3023 1.1766 2.5558 10.8018 9.0888
H 45 7.8144 9.7747 1.6200 2.3715 11.1707 9.4829
H 46 7.0878 9.0684 1.1766 1.4955 10.3966 8.7271
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 3.4641 0.0000
C 10 2.6457 1.0000 4.3589 0.0000
C 11 2.0000 1.0001 3.6056 1.7321 0.0000
C 12 5.2915 7.0000 3.6056 7.9373 6.9283 0.0000
C 13 6.2450 7.9373 4.5826 8.8882 7.8103 1.0000
C 14 3.4641 5.1962 1.7321 6.0828 5.2916 2.0000
C 15 5.1962 6.9282 3.4641 7.8102 7.0000 1.0000
C 16 4.5826 6.2450 3.0000 7.2111 6.0828 1.0001
C 17 4.3589 6.0828 2.6458 6.9282 6.2450 1.7320
C 18 3.6055 5.2915 2.0000 6.2450 5.1962 1.7321
C 19 7.0000 8.7178 5.2915 9.6437 8.6603 1.7320
C 20 7.9373 9.6437 6.2450 10.5830 9.5394 2.6457
C 21 9.6437 11.3578 7.9373 12.2882 11.2694 4.3589
H 22 0.8743 2.2145 1.6200 2.9435 2.7431 5.1927
H 23 0.6200 2.1828 1.4156 3.1512 2.1943 4.8263
H 24 0.6200 1.4155 2.1829 2.4059 1.4332 5.6193
H 25 1.8397 0.6200 3.5191 0.8743 1.6200 7.1151
H 26 1.4158 1.4157 2.8292 1.8396 2.2901 6.4222
H 27 2.1829 3.8917 0.6200 4.8281 3.8982 3.1102
H 28 1.4155 3.1021 0.6200 4.0506 3.1102 3.8982
H 29 2.9083 1.1766 4.6402 0.6200 1.5201 8.1613
H 30 1.4956 1.1766 3.0148 2.1114 0.6200 6.3083
H 31 2.3716 1.6200 3.8242 2.2901 0.6200 6.9559
H 32 2.5558 1.1767 4.2047 1.5201 0.6200 7.5482
H 33 3.2380 1.6200 4.9340 0.6200 2.2901 8.5255
H 34 2.5121 1.1766 4.1517 0.6200 2.1115 7.7565
H 35 6.7558 8.4274 5.1245 9.3908 8.2506 1.5967
H 36 5.9981 7.6548 4.3997 8.6244 7.4597 1.0812
H 37 1.8397 2.7431 2.2901 3.2069 3.4850 5.6200
H 38 5.7415 7.4716 4.0130 8.3333 7.5792 1.4157
H 39 4.8212 6.4222 3.3533 7.4070 6.1648 1.4158
H 40 6.5507 8.2784 4.8263 9.1851 8.2754 1.4155
H 41 7.3456 9.0740 5.6193 9.9776 9.0713 2.1829
H 42 4.4726 6.1647 2.8292 6.9559 6.4222 2.2900
H 43 3.2069 4.8399 1.7732 5.8142 4.6695 2.2901
H 44 9.8833 11.6083 8.1613 12.5201 11.5684 4.6402
H 45 10.2247 11.9333 8.5255 12.8703 11.8231 4.9340
H 46 9.4387 11.1362 7.7565 12.0837 10.9973 4.1517
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.0000 0.0000
C 15 1.7320 1.7320 0.0000
C 16 1.7321 1.7321 1.7321 0.0000
C 17 2.6457 1.0000 1.0000 2.0000 0.0000
C 18 2.6458 1.0001 2.0000 1.0000 1.7321 0.0000
C 19 1.0000 3.6055 2.0000 2.6458 3.0000 3.4641
C 20 1.7320 4.5826 3.0000 3.4641 4.0000 4.3589
C 21 3.4641 6.2450 4.5826 5.1962 5.5678 6.0828
H 22 6.1810 3.2380 4.9340 4.6200 4.0131 3.6200
H 23 5.7557 3.1022 4.8211 4.0630 4.0507 3.1102
H 24 6.5416 3.8918 5.6149 4.8385 4.8282 3.8982
H 25 8.0774 5.2330 6.9559 6.4222 6.0634 5.4428
H 26 7.4071 4.4727 6.1648 5.8193 5.2330 4.8212
H 27 4.0630 1.4156 3.1022 2.4267 2.4059 1.4332
H 28 4.8385 2.1830 3.8918 3.1671 3.1513 2.1944
H 29 9.0888 6.3723 8.1043 7.3846 7.2581 6.4445
H 30 7.1917 4.6842 6.3870 5.4651 5.6452 4.5762
H 31 7.7952 5.4429 7.1151 6.0634 6.4222 5.2330
H 32 8.4291 5.9015 7.6142 6.7008 6.8485 5.8161
H 33 9.4829 6.6486 8.3704 7.8144 7.4716 6.8428
H 34 8.7271 5.8449 7.5557 7.0878 6.6399 6.1022
H 35 0.6200 3.5889 2.3451 2.1829 3.2657 3.1512
H 36 0.6200 2.9561 2.0295 1.4155 2.8113 2.4059
H 37 6.6200 3.6200 5.1927 5.1927 4.2100 4.2101
H 38 1.8396 2.2900 0.6200 2.2901 1.4158 2.6200
H 39 1.8397 2.2901 2.2901 0.6200 2.6200 1.4158
H 40 1.0812 3.1102 1.4332 2.4059 2.4267 3.1022
H 41 1.5968 3.8982 2.1944 3.1513 3.1671 3.8918
H 42 3.1407 1.4157 1.4158 2.6200 0.6200 2.2901
H 43 3.1408 1.4158 2.6200 1.4158 2.2901 0.6200
H 44 3.8121 6.4445 4.7390 5.5323 5.6972 6.3723
H 45 4.0130 6.8428 5.1927 5.7415 6.1810 6.6486
H 46 3.1995 6.1022 4.5067 4.9156 5.5055 5.8449
C 19 C 20 C 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0000 0.0000
C 21 2.6457 1.7320 0.0000
H 22 6.8428 7.8144 9.4829 0.0000
H 23 6.5508 7.4664 9.1852 1.2868 0.0000
H 24 7.3456 8.2567 9.9776 1.4767 0.7971 0.0000
H 25 8.8105 9.7593 11.4562 2.0699 2.3955 1.7254
H 26 8.0774 9.0479 10.7175 1.2347 2.0354 1.6620
H 27 4.8263 5.7557 7.4664 2.2128 1.7321 2.5292
H 28 5.6193 6.5416 8.2567 1.6309 0.9350 1.7320
H 29 9.8833 10.8018 12.5201 3.3461 3.3355 2.5474
H 30 8.0403 8.9204 10.6501 2.3137 1.5992 0.8859
H 31 8.6824 9.5271 11.2590 3.1864 2.4187 1.7577
H 32 9.2803 10.1586 11.8888 3.2349 2.8002 2.0228
H 33 10.2247 11.1707 12.8703 3.4641 3.7599 3.0231
H 34 9.4387 10.3966 12.0837 2.6270 3.0828 2.4199
H 35 1.0813 1.4156 3.1022 6.7344 6.2450 7.0214
H 36 1.5968 2.1829 3.8917 6.0177 5.4746 6.2450
H 37 7.1725 8.1660 9.7747 1.0001 2.2861 2.3981
H 38 1.7732 2.7431 4.2029 5.4271 5.3920 6.1817
H 39 2.8292 3.5192 5.2330 4.9591 4.2619 5.0067
H 40 0.6200 1.5967 3.1512 6.3427 6.1314 6.9284
H 41 0.6200 1.0812 2.4059 7.1239 6.9285 7.7255
H 42 3.3533 4.3433 5.8193 4.0130 4.2428 4.9904
H 43 4.0130 4.8708 6.6018 3.3533 2.6630 3.4290
H 44 2.9083 2.1114 0.6200 9.6711 9.4504 10.2465
H 45 3.2380 2.2901 0.6200 10.0806 9.7565 10.5466
H 46 2.5121 1.5200 0.6200 9.3321 8.9551 9.7409
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 1.0000 0.0000
H 27 4.0148 3.3946 0.0000
H 28 3.2552 2.7169 0.7971 0.0000
H 29 1.3470 2.3470 5.0576 4.2641 0.0000
H 30 1.7346 2.1342 3.2849 2.5013 2.0379 0.0000
H 31 2.2400 2.8736 4.0288 3.2724 1.9721 0.8768
H 32 1.7346 2.5890 4.5133 3.7227 1.1121 1.2399
H 33 1.4158 2.2900 5.4201 4.6496 0.8768 2.7145
H 34 0.6950 1.4244 4.6701 3.9245 1.2400 2.3521
H 35 8.5939 7.9536 4.5826 5.3421 9.5671 7.6353
H 36 7.8377 7.2260 3.8383 4.5826 8.7880 6.8455
H 37 2.3801 1.3801 2.9097 2.4960 3.7270 3.1581
H 38 7.4716 6.6486 3.6870 4.4691 8.6481 6.9694
H 39 6.6526 6.1235 2.7467 3.4185 7.5320 5.5563
H 40 8.3407 7.5765 4.3994 5.1964 9.4503 7.6565
H 41 9.1309 8.3563 5.1964 5.9935 10.2465 8.4522
H 42 6.0828 5.1962 2.7169 3.3947 7.3301 5.8406
H 43 5.0431 4.5048 1.1541 1.7992 5.9725 4.0512
H 44 11.6761 10.9032 7.7211 8.5168 12.7780 10.9484
H 45 12.0430 11.3152 8.0442 8.8312 13.0919 11.2046
H 46 11.2661 10.5650 7.2558 8.0361 12.2882 10.3803
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 2.8059 1.9722 0.0000
H 34 2.7145 2.0380 0.8768 0.0000
H 35 8.2004 8.8665 9.9917 9.2527 0.0000
H 36 7.4042 8.0747 9.2289 8.5030 0.7971 0.0000
H 37 4.0017 3.8840 3.6056 2.7290 7.2057 6.5409
H 38 7.7106 8.1906 8.8822 8.0540 2.3980 2.2859
H 39 6.0828 6.7754 8.0195 7.3326 2.1355 1.3414
H 40 8.3340 8.8944 9.7564 8.9550 1.4515 1.6888
H 41 9.1248 9.6905 10.5466 9.7409 1.6889 2.2064
H 42 6.6526 7.0104 7.4716 6.6187 3.7574 3.3700
H 43 4.6695 5.2883 6.4222 5.7190 3.5955 2.8161
H 44 11.5870 12.1884 13.0919 12.2882 3.5240 4.2936
H 45 11.7968 12.4417 13.4558 12.6751 3.6063 4.4027
H 46 10.9563 11.6147 12.6751 11.9079 2.7563 3.5532
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 5.6083 0.0000
H 39 5.6083 2.8059 0.0000
H 40 6.6257 1.1541 2.7169 0.0000
H 41 7.3770 1.7992 3.3947 0.7971 0.0000
H 42 4.0601 1.6200 3.2400 2.7467 3.4185 0.0000
H 43 4.0601 3.2400 1.6200 3.6870 4.4691 2.8059
H 44 9.9033 4.2961 5.6264 3.3355 2.5474 5.8870
H 45 10.3854 4.8212 5.7415 3.7599 3.0231 6.4384
H 46 9.6841 4.2001 4.8869 3.0828 2.4199 5.8173
H 43 H 44 H 45 H 46
--------------------------------------------
H 43 0.0000
H 44 6.9178 0.0000
H 45 7.1535 0.8768 0.0000
H 46 6.3310 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4893643753
O 2 -0.3871630580
O 3 -0.4679169119
O 4 -0.2508519843
N 5 -0.3112174179
C 6 0.1015257881
C 7 0.0253821106
C 8 0.0020733802
C 9 0.1165806854
C 10 -0.0499409732
C 11 -0.0499409732
C 12 -0.0466183785
C 13 -0.0176105080
C 14 0.1206424570
C 15 -0.0551069713
C 16 -0.0551069713
C 17 -0.0196815857
C 18 -0.0196815857
C 19 0.0488899828
C 20 0.3071296025
C 21 0.0816560665
H 22 0.0639965876
H 23 0.0450457433
H 24 0.0450457433
H 25 0.0454845068
H 26 0.1222676684
H 27 0.0722959021
H 28 0.0722959021
H 29 0.0244574670
H 30 0.0244574670
H 31 0.0244574670
H 32 0.0244574670
H 33 0.0244574670
H 34 0.0244574670
H 35 0.0318341016
H 36 0.0318341016
H 37 0.2099797349
H 38 0.0621416715
H 39 0.0621416715
H 40 0.0380670149
H 41 0.0380670149
H 42 0.0654086906
H 43 0.0654086906
H 44 0.0660873579
H 45 0.0660873579
H 46 0.0660873579
BOND ANGLES
14 1 9 Car O3 C3 119.998
1 9 27 O3 C3 HC 79.998
1 9 28 O3 C3 HC 160.005
9 1 14 C3 O3 Car 119.998
1 14 17 O3 Car Car 120.001
1 14 18 O3 Car Car 119.998
37 2 6 HO O3 C3 119.998
2 6 7 O3 C3 C3 120.001
2 6 9 O3 C3 C3 119.998
2 6 22 O3 C3 HC 60.002
6 2 37 C3 O3 HO 119.998
21 3 20 C3 O3 C2 120.001
20 3 21 C2 O3 C3 120.001
3 21 44 O3 C3 HC 90.000
3 21 45 O3 C3 HC 179.974
3 21 46 O3 C3 HC 90.000
8 5 7 C3 N3 C3 120.001
5 7 23 N3 C3 HC 159.996
5 7 24 N3 C3 HC 79.997
26 5 7 HC N3 C3 120.002
5 7 23 N3 C3 HC 159.996
5 7 24 N3 C3 HC 79.997
7 5 8 C3 N3 C3 120.001
5 8 10 N3 C3 C3 120.001
5 8 11 N3 C3 C3 120.001
5 8 25 N3 C3 HC 60.002
26 5 8 HC N3 C3 119.998
5 8 10 N3 C3 C3 120.001
5 8 11 N3 C3 C3 120.001
5 8 25 N3 C3 HC 60.002
7 5 26 C3 N3 HC 120.002
8 5 26 C3 N3 HC 119.998
9 6 7 C3 C3 C3 120.001
6 7 23 C3 C3 HC 80.004
6 7 24 C3 C3 HC 160.002
22 6 7 HC C3 C3 59.999
6 7 23 C3 C3 HC 80.004
6 7 24 C3 C3 HC 160.002
7 6 9 C3 C3 C3 120.001
6 9 27 C3 C3 HC 160.004
6 9 28 C3 C3 HC 79.997
22 6 9 HC C3 C3 179.974
6 9 27 C3 C3 HC 160.004
6 9 28 C3 C3 HC 79.997
7 6 22 C3 C3 HC 59.999
9 6 22 C3 C3 HC 179.974
24 7 23 HC C3 HC 79.999
23 7 24 HC C3 HC 79.999
11 8 10 C3 C3 C3 119.998
8 10 29 C3 C3 HC 90.000
8 10 33 C3 C3 HC 179.974
8 10 34 C3 C3 HC 90.000
25 8 10 HC C3 C3 59.998
8 10 29 C3 C3 HC 90.000
8 10 33 C3 C3 HC 179.974
8 10 34 C3 C3 HC 90.000
10 8 11 C3 C3 C3 119.998
8 11 30 C3 C3 HC 89.996
8 11 31 C3 C3 HC 179.974
8 11 32 C3 C3 HC 90.004
25 8 11 HC C3 C3 179.974
8 11 30 C3 C3 HC 89.996
8 11 31 C3 C3 HC 179.974
8 11 32 C3 C3 HC 90.004
10 8 25 C3 C3 HC 59.998
11 8 25 C3 C3 HC 179.974
28 9 27 HC C3 HC 80.007
27 9 28 HC C3 HC 80.007
33 10 29 HC C3 HC 90.000
34 10 29 HC C3 HC 179.974
29 10 33 HC C3 HC 90.000
34 10 33 HC C3 HC 90.000
29 10 34 HC C3 HC 179.974
33 10 34 HC C3 HC 90.000
31 11 30 HC C3 HC 90.000
32 11 30 HC C3 HC 179.974
30 11 31 HC C3 HC 90.000
32 11 31 HC C3 HC 90.000
30 11 32 HC C3 HC 179.974
31 11 32 HC C3 HC 90.000
15 12 13 Car Car C3 120.001
12 13 19 Car C3 C3 120.001
12 13 35 Car C3 HC 159.996
12 13 36 Car C3 HC 79.997
16 12 13 Car Car C3 119.998
12 13 19 Car C3 C3 120.001
12 13 35 Car C3 HC 159.996
12 13 36 Car C3 HC 79.997
13 12 15 C3 Car Car 120.001
12 15 17 Car Car Car 120.001
12 15 38 Car Car HC 119.998
16 12 15 Car Car Car 120.001
12 15 17 Car Car Car 120.001
12 15 38 Car Car HC 119.998
13 12 16 C3 Car Car 119.998
12 16 18 Car Car Car 119.998
12 16 39 Car Car HC 120.000
15 12 16 Car Car Car 120.001
12 16 18 Car Car Car 119.998
12 16 39 Car Car HC 120.000
35 13 19 HC C3 C3 80.004
13 19 20 C3 C3 C2 120.001
13 19 40 C3 C3 HC 79.995
13 19 41 C3 C3 HC 160.002
36 13 19 HC C3 C3 160.002
13 19 20 C3 C3 C2 120.001
13 19 40 C3 C3 HC 79.995
13 19 41 C3 C3 HC 160.002
19 13 35 C3 C3 HC 80.004
36 13 35 HC C3 HC 79.999
19 13 36 C3 C3 HC 160.002
35 13 36 HC C3 HC 79.999
18 14 17 Car Car Car 120.001
14 17 42 Car Car HC 119.998
17 14 18 Car Car Car 120.001
14 18 43 Car Car HC 120.000
38 15 17 HC Car Car 120.002
15 17 42 Car Car HC 120.002
17 15 38 Car Car HC 120.002
39 16 18 HC Car Car 120.002
16 18 43 Car Car HC 120.002
18 16 39 Car Car HC 120.002
40 19 20 HC C3 C2 160.004
41 19 20 HC C3 C2 79.997
20 19 40 C2 C3 HC 160.004
41 19 40 HC C3 HC 80.007
20 19 41 C2 C3 HC 79.997
40 19 41 HC C3 HC 80.007
45 21 44 HC C3 HC 90.000
46 21 44 HC C3 HC 179.974
44 21 45 HC C3 HC 90.000
46 21 45 HC C3 HC 90.000
44 21 46 HC C3 HC 179.974
45 21 46 HC C3 HC 90.000
TORSION ANGLES
14 1 9 6 179.974
14 1 9 27 0.026
14 1 9 28 0.026
9 1 14 17 179.974
9 1 14 18 0.026
37 2 6 7 0.026
37 2 6 9 179.974
37 2 6 22 0.026
21 3 20 4 0.026
21 3 20 19 179.974
20 3 21 44 179.974
20 3 21 45 180.000
20 3 21 46 0.026
8 5 7 6 179.974
8 5 7 23 0.026
8 5 7 24 0.026
26 5 7 6 0.026
26 5 7 23 179.974
26 5 7 24 179.974
7 5 8 10 179.974
7 5 8 11 0.026
7 5 8 25 179.974
26 5 8 10 0.026
26 5 8 11 179.974
26 5 8 25 0.026
2 6 7 5 0.026
2 6 7 23 179.974
2 6 7 24 179.974
9 6 7 5 179.974
9 6 7 23 0.026
9 6 7 24 0.026
22 6 7 5 0.026
22 6 7 23 179.974
22 6 7 24 179.974
2 6 9 1 0.026
2 6 9 27 179.974
2 6 9 28 179.974
7 6 9 1 179.974
7 6 9 27 0.026
7 6 9 28 0.026
22 6 9 1 180.000
22 6 9 27 180.000
22 6 9 28 180.000
5 8 10 29 179.974
5 8 10 33 180.000
5 8 10 34 0.026
11 8 10 29 0.026
11 8 10 33 180.000
11 8 10 34 179.974
25 8 10 29 179.974
25 8 10 33 180.000
25 8 10 34 0.026
5 8 11 30 0.026
5 8 11 31 0.026
5 8 11 32 179.974
10 8 11 30 179.974
10 8 11 31 179.974
10 8 11 32 0.026
25 8 11 30 179.974
25 8 11 31 179.974
25 8 11 32 0.026
15 12 13 19 0.026
15 12 13 35 179.974
15 12 13 36 179.974
16 12 13 19 179.974
16 12 13 35 0.026
16 12 13 36 0.026
13 12 15 17 179.974
13 12 15 38 0.026
16 12 15 17 0.026
16 12 15 38 179.974
13 12 16 18 179.974
13 12 16 39 0.026
15 12 16 18 0.026
15 12 16 39 179.974
12 13 19 20 179.974
12 13 19 40 0.026
12 13 19 41 0.026
35 13 19 20 0.026
35 13 19 40 179.974
35 13 19 41 179.974
36 13 19 20 0.026
36 13 19 40 179.974
36 13 19 41 179.974
1 14 17 15 179.974
1 14 17 42 0.026
18 14 17 15 0.026
18 14 17 42 179.974
1 14 18 16 179.974
1 14 18 43 0.026
17 14 18 16 0.026
17 14 18 43 179.974
12 15 17 14 0.026
12 15 17 42 179.974
38 15 17 14 179.974
38 15 17 42 0.026
12 16 18 14 0.026
12 16 18 43 179.974
39 16 18 14 179.974
39 16 18 43 0.026
13 19 20 3 179.974
13 19 20 4 0.026
40 19 20 3 0.026
40 19 20 4 179.974
41 19 20 3 0.026
41 19 20 4 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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