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Cinacalcet hydrochloride |
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ID: API-23415 CAS:364782-34-3 Supplier:APIchem SMILES:Cl.FC(F)(F)c1cc(CCCN[C@@H](c2c3c(ccc2)cccc3)C)ccc1 ChemMol.com FORMULA: C22H23ClF3N
MASS: 393.8729
EXACT MASS: 393.1471121
INTERATOMIC DISTANCES
Cl 1 F 2 F 3 F 4 N 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
F 2 10.0556 0.0000
F 3 10.5036 1.4142 0.0000
F 4 8.6949 1.4142 2.0000 0.0000
N 5 6.2473 7.0000 6.5723 5.7274 0.0000
C 6 5.5603 7.8102 7.4785 6.4863 1.0001 0.0000
C 7 6.0975 6.0827 5.7616 4.7753 1.0000 1.7321
C 8 5.9805 8.7178 8.3023 7.4210 1.7321 1.0000
C 9 6.9491 5.2915 4.8439 4.0664 1.7320 2.6458
C 10 7.0314 4.3589 4.0576 3.0880 2.6457 3.4641
C 11 5.5368 9.5394 9.2011 8.2061 2.6458 1.7320
C 12 4.5779 7.8102 7.6590 6.4296 1.7321 1.0000
C 13 6.2052 10.4403 10.0329 9.1291 3.4641 2.6457
C 14 6.9805 8.8882 8.3184 7.6684 2.0000 1.7321
C 15 7.9719 3.6055 3.1196 2.5036 3.4641 4.3589
C 16 4.5056 9.5256 9.3410 8.1460 3.0072 2.0072
C 17 7.1739 10.5830 10.0463 9.3312 3.6056 3.0000
C 18 7.5217 9.8488 9.2301 8.6489 3.0000 2.6458
C 19 8.2281 2.6457 2.3942 1.5060 4.3589 5.1962
C 20 6.0451 11.3131 10.9711 9.9734 4.4034 3.5081
C 21 8.7471 4.0000 3.1623 3.1623 3.6055 4.5826
C 22 4.2534 10.4630 10.3333 9.0695 4.0488 3.0489
C 23 9.2094 2.0000 1.4142 1.4142 5.1961 6.0828
C 24 5.1251 11.3236 11.1105 9.9460 4.6477 3.6691
C 25 9.6759 3.6056 2.5036 3.1197 4.5826 5.5678
C 26 9.8881 2.6458 1.5060 2.3942 5.2915 6.2450
C 27 9.5898 1.0000 1.0000 1.0000 6.0827 6.9282
H 28 5.3773 7.2598 6.9909 5.9174 0.8744 0.6200
H 29 5.8727 5.6637 5.4647 4.3154 1.5967 2.1829
H 30 5.4979 6.4608 6.2404 5.1097 1.0812 1.4155
H 31 7.1786 5.7858 5.2298 4.6120 1.4155 2.4059
H 32 7.5615 5.0192 4.4329 3.8942 2.1829 3.1513
H 33 6.8431 7.1151 6.5671 5.9061 0.6200 1.4158
H 34 6.9376 3.9317 3.8094 2.5952 3.1512 3.8917
H 35 6.4115 4.7287 4.5641 3.3853 2.4059 3.1021
H 36 4.7444 7.1916 7.0593 5.8098 1.5201 1.1766
H 37 3.9732 7.8742 7.8331 6.4722 2.2901 1.6199
H 38 4.4915 8.4290 8.2617 7.0494 2.1115 1.1766
H 39 7.3157 8.4454 7.8145 7.2679 1.7732 1.8397
H 40 4.1414 9.0095 8.8834 7.6188 2.7520 1.7865
H 41 7.6129 11.1707 10.6053 9.9306 4.2101 3.6200
H 42 8.1385 10.0242 9.3267 8.8737 3.3533 3.1408
H 43 7.8289 2.6008 2.6814 1.2564 4.4726 5.2330
H 44 6.5670 11.8632 11.4831 10.5353 4.9111 4.0532
H 45 8.6926 4.6200 3.7556 3.7556 3.2069 4.2029
H 46 3.6903 10.5420 10.4944 9.1361 4.3962 3.4078
H 47 5.1666 11.8793 11.6955 10.4939 5.2588 4.2751
H 48 10.1628 4.0601 2.8388 3.6974 4.8212 5.8193
H 49 10.4884 2.6009 1.2564 2.6815 5.8808 6.8429
H 50 1.0000 10.9305 11.4318 9.5898 7.2246 6.5077
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.4641 0.0000
C 10 1.7320 4.3589 1.0000 0.0000
C 11 3.4641 1.0000 4.3589 5.1962 0.0000
C 12 2.0000 1.7320 3.0000 3.6056 2.0000 0.0000
C 13 4.3589 1.7320 5.1962 6.0828 1.0000 3.0000
C 14 3.0000 1.0001 3.6055 4.5826 1.7321 2.6458
C 15 2.6457 5.1962 1.7320 1.0000 6.0828 4.5826
C 16 3.6019 1.7602 4.5812 5.2837 1.0416 1.7164
C 17 4.5826 2.0000 5.2915 6.2450 1.7320 3.6055
C 18 4.0000 1.7321 4.5826 5.5678 2.0000 3.4641
C 19 3.4641 6.0828 2.6457 1.7320 6.9282 5.2915
C 20 5.2402 2.6902 6.1272 6.9722 1.7761 3.6460
C 21 2.9999 5.2915 2.0000 1.7320 6.2450 5.0000
C 22 4.6208 2.7087 5.6079 6.2775 1.8001 2.6753
C 23 4.3589 6.9282 3.4641 2.6457 7.8102 6.2450
C 24 5.3519 3.0693 6.3072 7.0585 2.0693 3.5164
C 25 4.0000 6.2450 3.0000 2.6458 7.2111 6.0000
C 26 4.5826 7.0000 3.6056 3.0000 7.9373 6.5575
C 27 5.1961 7.8102 4.3589 3.4641 8.6602 7.0000
H 28 1.2347 1.6200 2.2146 2.9436 2.2901 0.8743
H 29 0.6200 3.1512 1.0813 1.4156 3.8917 2.1943
H 30 0.6200 2.4059 1.5968 2.1829 3.1021 1.4332
H 31 1.0812 3.1022 0.6200 1.5967 4.0507 2.9561
H 32 1.5968 3.8918 0.6200 1.0812 4.8282 3.5889
H 33 1.4158 1.8397 1.8397 2.8292 2.8292 2.2901
H 34 2.1828 4.8281 1.5967 0.6200 5.6148 3.8981
H 35 1.4155 4.0506 1.0812 0.6200 4.8210 3.1102
H 36 1.4956 2.1114 2.4825 3.0148 2.5558 0.6200
H 37 2.3716 2.2900 3.3533 3.8242 2.3716 0.6200
H 38 2.5558 1.5200 3.5505 4.2047 1.4956 0.6200
H 39 2.7431 1.4158 3.2069 4.2029 2.2901 2.8292
H 40 3.2038 1.8710 4.2006 4.8308 1.4559 1.2252
H 41 5.1927 2.6200 5.8809 6.8428 2.2901 4.2100
H 42 4.3433 2.2901 4.8212 5.8193 2.6200 4.0130
H 43 3.5191 6.1648 2.8292 1.8397 6.9559 5.2100
H 44 5.7817 3.1811 6.6422 7.5119 2.3300 4.2482
H 45 2.7430 4.8399 1.7732 1.8396 5.8141 4.7206
H 46 4.8642 3.2061 5.8628 6.4581 2.3593 2.8696
H 47 5.9431 3.6892 6.9065 7.6397 2.6893 4.0699
H 48 4.3433 6.4222 3.3533 3.1408 7.4071 6.3328
H 49 5.1927 7.5792 4.2100 3.6200 8.5255 7.1725
H 50 7.0954 6.8702 7.9491 8.0211 6.3527 5.5370
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.0000 0.0000
C 15 6.9282 5.2915 0.0000
C 16 1.7761 2.6799 6.2395 0.0000
C 17 1.0000 1.7321 7.0000 2.6902 0.0000
C 18 1.7321 1.0000 6.2450 3.0416 1.0001 0.0000
C 19 7.8102 6.2450 1.0000 6.9901 7.9373 7.2111
C 20 1.0416 3.0416 7.8546 2.0694 1.7602 2.6799
C 21 7.0000 5.1961 1.0000 6.5585 6.9282 6.0827
C 22 2.0693 3.5322 7.2459 1.0417 3.0693 3.6767
C 23 8.6602 7.0000 1.7320 7.9294 8.7178 7.9372
C 24 1.8001 3.6767 7.9975 1.8002 2.7087 3.5322
C 25 7.9373 6.0828 1.7321 7.5517 7.8103 6.9282
C 26 8.7178 6.9282 2.0000 8.1828 8.6603 7.8102
C 27 9.5394 7.9372 2.6457 8.7066 9.6437 8.8882
H 28 3.2380 2.2901 3.8787 2.3686 3.6200 3.2380
H 29 4.8281 3.5889 2.4059 3.8880 5.1245 4.5875
H 30 4.0506 2.9561 3.1512 3.1016 4.3997 3.9399
H 31 4.8211 3.1102 2.1829 4.4042 4.8263 4.0630
H 32 5.6149 3.8982 1.4155 5.1259 5.6193 4.8385
H 33 3.5192 1.7732 3.5191 3.3673 3.4849 2.7431
H 34 6.5338 5.1245 1.0813 5.6072 6.7558 6.1176
H 35 5.7469 4.3997 1.5968 4.8149 5.9981 5.3983
H 36 3.5505 2.9083 4.0019 2.3363 4.0750 3.8121
H 37 3.3533 3.2380 4.8212 1.8108 4.0601 4.0130
H 38 2.4825 2.5121 5.1724 1.0968 3.1879 3.1995
H 39 2.6200 0.6200 4.8399 3.1709 2.2901 1.4158
H 40 2.3300 2.8621 5.8067 0.6199 3.1811 3.3913
H 41 1.4158 2.2901 7.5792 3.1851 0.6200 1.4158
H 42 2.2901 1.4158 6.4222 3.6615 1.4158 0.6200
H 43 7.8743 6.4222 1.4158 6.9249 8.0774 7.4070
H 44 1.4559 3.3913 8.3737 2.6893 1.8710 2.8621
H 45 6.5241 4.6695 1.4158 6.2033 6.3988 5.5285
H 46 2.6893 4.0814 7.4444 1.4559 3.6892 4.2806
H 47 2.3593 4.2806 8.5874 2.3594 3.2061 4.0814
H 48 8.0774 6.1647 2.2901 7.8220 7.8743 6.9559
H 49 9.2900 7.4716 2.6200 8.7904 9.2024 8.3333
H 50 6.9431 7.8672 8.9544 5.3117 7.9308 8.3512
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 8.7042 0.0000
C 21 1.7320 7.9817 0.0000
C 22 7.9663 1.8002 7.5922 0.0000
C 23 1.0000 9.5837 2.0000 8.9195 0.0000
C 24 8.7751 1.0417 8.2497 1.0416 9.7026 0.0000
C 25 2.0000 8.9326 1.0001 8.5872 1.7321 9.2302
C 26 1.7321 9.6882 1.7321 9.2031 1.0001 9.9115
C 27 1.7320 10.4363 3.0000 9.6704 1.0000 10.4968
H 28 4.6695 4.0564 4.2029 3.3933 5.5843 4.1197
H 29 3.1022 5.6581 2.9561 4.8692 4.0507 5.6757
H 30 3.8917 4.8642 3.5888 4.0964 4.8281 4.8834
H 31 3.1512 5.7914 2.1943 5.4446 3.8917 6.0632
H 32 2.4059 6.5784 1.4331 6.1606 3.1021 6.8198
H 33 4.4726 4.5169 3.4849 4.3981 5.2330 4.8893
H 34 1.4156 7.3856 2.0295 6.5684 2.4059 7.4010
H 35 2.1829 6.5903 2.3451 5.7840 3.1512 6.6066
H 36 4.6842 4.2459 4.4738 3.2837 5.6451 4.1363
H 37 5.4428 3.8612 5.3370 2.6145 6.4221 3.5623
H 38 5.9015 3.0541 5.5456 2.0737 6.8484 2.8965
H 39 5.8142 3.6615 4.6695 4.0793 6.5241 4.2811
H 40 6.5122 2.6893 6.1974 1.4558 7.4692 2.3593
H 41 8.5255 1.8547 7.4716 3.4191 9.2900 2.8837
H 42 7.4070 3.1709 6.1648 4.2811 8.0774 4.0793
H 43 0.6200 8.7258 2.2900 7.8677 1.4157 8.7228
H 44 9.2427 0.6199 8.4558 2.3593 10.1054 1.4558
H 45 2.2901 7.5239 0.6200 7.2437 2.6200 7.8483
H 46 8.1089 2.3594 7.8611 0.6200 9.0811 1.4558
H 47 9.3493 1.4559 8.8575 1.4558 10.2853 0.6200
H 48 2.6200 9.0920 1.4158 8.8628 2.2901 9.4531
H 49 2.2901 10.2692 2.2901 9.8133 1.4158 10.5113
H 50 9.1832 6.6676 9.7402 4.9186 10.1575 5.6893
C 25 C 26 C 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0000 0.0000
C 27 2.6458 1.7321 0.0000
H 28 5.2005 5.8142 6.3988 0.0000
H 29 3.9400 4.3998 4.8211 1.6022 0.0000
H 30 4.5875 5.1245 5.6148 0.8135 0.7971 0.0000
H 31 3.1671 3.8982 4.8281 2.1013 1.4515 1.6888
H 32 2.4267 3.1102 4.0506 2.7752 1.6889 2.2064
H 33 4.4187 5.2100 6.1648 1.4674 2.0354 1.6620
H 34 2.8114 2.9562 3.1022 3.3298 1.7320 2.5291
H 35 3.2657 3.5889 3.8917 2.5340 0.9350 1.7320
H 36 5.4719 5.9890 6.3870 0.6949 1.5992 0.8859
H 37 6.3328 6.8180 7.1150 1.4157 2.4187 1.7577
H 38 6.5443 7.1345 7.6141 1.3470 2.8002 2.0228
H 39 5.5285 6.3988 7.4796 2.2901 3.3572 2.8258
H 40 7.1965 7.7769 8.2146 2.0011 3.4188 2.6557
H 41 8.3334 9.2024 10.2247 4.2400 5.7400 5.0188
H 42 6.9559 7.8743 9.0479 3.7058 4.9496 4.3562
H 43 2.6200 2.2901 1.8396 4.6695 3.0690 3.8654
H 44 9.3910 10.1735 10.9739 4.6200 6.2216 5.4318
H 45 1.4158 2.2901 3.6200 3.8856 2.8258 3.3572
H 46 8.8607 9.4258 9.7878 3.6667 5.0425 4.3015
H 47 9.8405 10.5119 11.0658 4.7089 6.2473 5.4594
H 48 0.6200 1.4158 3.1408 5.5040 4.3562 4.9496
H 49 1.4158 0.6200 1.8397 6.4222 5.0189 5.7400
H 50 10.6638 10.8567 10.5036 6.3520 6.8724 6.4940
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 1.3414 2.1356 0.0000
H 34 2.2063 1.6888 3.3946 0.0000
H 35 1.6888 1.4515 2.7169 0.7971 0.0000
H 36 2.5289 3.0902 2.1342 3.2849 2.5013 0.0000
H 37 3.4017 3.9640 2.8736 4.0287 3.2724 0.8768
H 38 3.4424 4.1207 2.5890 4.5132 3.7227 1.2399
H 39 2.6630 3.4290 1.3800 4.7740 4.0920 2.9659
H 40 4.0957 4.7740 3.2009 5.1128 4.3295 1.8284
H 41 5.3995 6.1883 4.0601 7.3612 6.6082 4.6900
H 42 4.2619 5.0067 3.0000 6.3937 5.7092 4.3170
H 43 3.3946 2.7169 4.6667 1.3414 2.1356 4.5920
H 44 6.2763 7.0695 4.9739 7.9428 7.1501 4.8417
H 45 1.7992 1.1540 3.0074 2.2860 2.3980 4.2385
H 46 5.7584 6.4393 4.8005 6.6973 5.9303 3.4434
H 47 6.6742 7.4263 5.5083 7.9657 7.1741 4.6878
H 48 3.4185 2.7466 4.5826 3.3700 3.7574 5.8349
H 49 4.4781 3.6980 5.7745 3.5651 4.2080 6.6065
H 50 8.1764 8.5613 7.8145 7.9123 7.4016 5.7298
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 3.4457 2.8250 0.0000
H 40 1.2072 0.6541 3.2669 0.0000
H 41 4.6468 3.7712 2.8059 3.7142 0.0000
H 42 4.5801 3.7870 1.6200 4.0042 1.6200 0.0000
H 43 5.2915 5.8285 6.0360 6.4129 8.6783 7.6484
H 44 4.4783 3.6634 4.0042 3.3092 1.7531 3.2669
H 45 5.1140 5.2318 4.1223 5.8859 6.9282 5.5843
H 46 2.6729 2.3197 4.6048 1.6657 4.0333 4.8890
H 47 4.0628 3.4527 4.8890 2.8787 3.2970 4.6048
H 48 6.7065 6.8507 5.5843 7.5048 8.3705 6.9282
H 49 7.4373 7.7467 6.9282 8.3905 9.7341 8.3704
H 50 4.9411 5.4088 8.2316 5.0078 8.3300 8.9708
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 9.2842 0.0000
H 45 2.8059 7.9770 0.0000
H 46 7.9639 2.8787 7.5508 0.0000
H 47 9.2797 1.6657 8.4621 1.6658 0.0000
H 48 3.2400 9.5222 1.6200 9.1701 10.0688 0.0000
H 49 2.8059 10.7458 2.8059 10.0415 11.1139 1.6200
H 50 8.7663 7.1451 9.6914 4.3184 5.6324 11.1557
H 49 H 50
----------------------
H 49 0.0000
H 50 11.4531 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
F 2 -0.1659025921
F 3 -0.1659025921
F 4 -0.1659025921
N 5 -0.3095144573
C 6 0.0305977916
C 7 -0.0032735888
C 8 -0.0230563024
C 9 -0.0364324854
C 10 -0.0265186183
C 11 -0.0132265305
C 12 -0.0455249161
C 13 -0.0175732193
C 14 -0.0564941532
C 15 -0.0467856882
C 16 -0.0537197655
C 17 -0.0540119800
C 18 -0.0608600822
C 19 -0.0469340424
C 20 -0.0540208346
C 21 -0.0585488114
C 22 -0.0611575571
C 23 0.0550672546
C 24 -0.0611663369
C 25 -0.0609716973
C 26 -0.0501021876
C 27 0.4174292464
H 28 0.0507329985
H 29 0.0424244815
H 30 0.0424244815
H 31 0.0280610688
H 32 0.0280610688
H 33 0.1224986896
H 34 0.0313571453
H 35 0.0313571453
H 36 0.0247912626
H 37 0.0247912626
H 38 0.0247912626
H 39 0.0620970416
H 40 0.0623707644
H 41 0.0623619160
H 42 0.0617852151
H 43 0.0625750957
H 44 0.0623618115
H 45 0.0620290183
H 46 0.0617764004
H 47 0.0617762953
H 48 0.0617781256
H 49 0.0623041876
H 50 0.1453996612
BOND ANGLES
8 6 5 Car C3 N3 119.998
6 5 7 C3 N3 C3 119.998
6 5 33 C3 N3 HC 120.000
12 6 5 C3 C3 N3 120.001
6 5 7 C3 N3 C3 119.998
6 5 33 C3 N3 HC 120.000
28 6 5 HC C3 N3 60.002
6 5 7 C3 N3 C3 119.998
6 5 33 C3 N3 HC 120.000
33 5 7 HC N3 C3 120.002
5 7 9 N3 C3 C3 120.001
5 7 29 N3 C3 HC 159.996
5 7 30 N3 C3 HC 79.997
7 5 33 C3 N3 HC 120.002
5 6 8 N3 C3 Car 119.998
6 8 11 C3 Car Car 120.001
6 8 14 C3 Car Car 119.998
12 6 8 C3 C3 Car 120.001
6 8 11 C3 Car Car 120.001
6 8 14 C3 Car Car 119.998
28 6 8 HC C3 Car 179.974
6 8 11 C3 Car Car 120.001
6 8 14 C3 Car Car 119.998
5 6 12 N3 C3 C3 120.001
6 12 36 C3 C3 HC 89.999
6 12 37 C3 C3 HC 179.974
6 12 38 C3 C3 HC 90.001
8 6 12 Car C3 C3 120.001
6 12 36 C3 C3 HC 89.999
6 12 37 C3 C3 HC 179.974
6 12 38 C3 C3 HC 90.001
28 6 12 HC C3 C3 59.999
6 12 36 C3 C3 HC 89.999
6 12 37 C3 C3 HC 179.974
6 12 38 C3 C3 HC 90.001
5 6 28 N3 C3 HC 60.002
8 6 28 Car C3 HC 179.974
12 6 28 C3 C3 HC 59.999
29 7 9 HC C3 C3 80.004
7 9 10 C3 C3 C3 120.001
7 9 31 C3 C3 HC 79.995
7 9 32 C3 C3 HC 160.002
30 7 9 HC C3 C3 160.002
7 9 10 C3 C3 C3 120.001
7 9 31 C3 C3 HC 79.995
7 9 32 C3 C3 HC 160.002
9 7 29 C3 C3 HC 80.004
30 7 29 HC C3 HC 79.999
9 7 30 C3 C3 HC 160.002
29 7 30 HC C3 HC 79.999
14 8 11 Car Car Car 120.001
8 11 13 Car Car Car 120.001
8 11 16 Car Car Car 119.113
11 8 14 Car Car Car 120.001
8 14 18 Car Car Car 119.998
8 14 39 Car Car HC 120.000
31 9 10 HC C3 C3 160.004
9 10 15 C3 C3 Car 120.001
9 10 34 C3 C3 HC 159.996
9 10 35 C3 C3 HC 79.997
32 9 10 HC C3 C3 79.997
9 10 15 C3 C3 Car 120.001
9 10 34 C3 C3 HC 159.996
9 10 35 C3 C3 HC 79.997
10 9 31 C3 C3 HC 160.004
32 9 31 HC C3 HC 80.007
10 9 32 C3 C3 HC 79.997
31 9 32 HC C3 HC 80.007
34 10 15 HC C3 Car 80.004
10 15 19 C3 Car Car 120.001
10 15 21 C3 Car Car 119.999
35 10 15 HC C3 Car 160.002
10 15 19 C3 Car Car 120.001
10 15 21 C3 Car Car 119.999
15 10 34 Car C3 HC 80.004
35 10 34 HC C3 HC 79.999
15 10 35 Car C3 HC 160.002
34 10 35 HC C3 HC 79.999
16 11 13 Car Car Car 120.886
11 13 17 Car Car Car 120.001
11 13 20 Car Car Car 120.886
13 11 16 Car Car Car 120.886
11 16 22 Car Car Car 119.554
11 16 40 Car Car HC 120.230
37 12 36 HC C3 HC 90.000
38 12 36 HC C3 HC 179.974
36 12 37 HC C3 HC 90.000
38 12 37 HC C3 HC 90.000
36 12 38 HC C3 HC 179.974
37 12 38 HC C3 HC 90.000
20 13 17 Car Car Car 119.113
13 17 18 Car Car Car 120.001
13 17 41 Car Car HC 120.001
17 13 20 Car Car Car 119.113
13 20 24 Car Car Car 119.554
13 20 44 Car Car HC 120.230
39 14 18 HC Car Car 120.002
14 18 42 Car Car HC 120.002
18 14 39 Car Car HC 120.002
21 15 19 Car Car Car 120.001
15 19 23 Car Car Car 120.001
15 19 43 Car Car HC 120.002
19 15 21 Car Car Car 120.001
15 21 25 Car Car Car 120.001
15 21 45 Car Car HC 120.001
40 16 22 HC Car Car 120.216
16 22 24 Car Car Car 119.560
16 22 46 Car Car HC 120.215
22 16 40 Car Car HC 120.216
41 17 18 HC Car Car 119.998
17 18 42 Car Car HC 120.000
18 17 41 Car Car HC 119.998
43 19 23 HC Car Car 119.998
19 23 26 Car Car Car 120.001
19 23 27 Car Car C3 120.001
23 19 43 Car Car HC 119.998
44 20 24 HC Car Car 120.216
20 24 47 Car Car HC 120.215
24 20 44 Car Car HC 120.216
45 21 25 HC Car Car 119.998
21 25 26 Car Car Car 119.998
21 25 48 Car Car HC 120.000
25 21 45 Car Car HC 119.998
46 22 24 HC Car Car 120.225
22 24 47 Car Car HC 120.225
24 22 46 Car Car HC 120.225
27 23 26 C3 Car Car 119.998
23 26 49 Car Car HC 120.000
26 23 27 Car Car C3 119.998
48 25 26 HC Car Car 120.002
25 26 49 Car Car HC 120.002
26 25 48 Car Car HC 120.002
TORSION ANGLES
8 6 5 7 179.974
8 6 5 33 0.026
12 6 5 7 0.026
12 6 5 33 179.974
28 6 5 7 0.026
28 6 5 33 179.974
6 5 7 9 179.974
6 5 7 29 0.026
6 5 7 30 0.026
33 5 7 9 0.026
33 5 7 29 179.974
33 5 7 30 179.974
5 6 8 11 179.974
5 6 8 14 0.026
12 6 8 11 0.026
12 6 8 14 179.974
28 6 8 11 180.000
28 6 8 14 180.000
5 6 12 36 0.026
5 6 12 37 0.026
5 6 12 38 179.974
8 6 12 36 179.974
8 6 12 37 179.974
8 6 12 38 0.026
28 6 12 36 0.026
28 6 12 37 0.026
28 6 12 38 179.974
5 7 9 10 179.974
5 7 9 31 0.026
5 7 9 32 0.026
29 7 9 10 0.026
29 7 9 31 179.974
29 7 9 32 179.974
30 7 9 10 0.026
30 7 9 31 179.974
30 7 9 32 179.974
6 8 11 13 179.974
6 8 11 16 0.026
14 8 11 13 0.026
14 8 11 16 179.974
6 8 14 18 179.974
6 8 14 39 0.026
11 8 14 18 0.026
11 8 14 39 179.974
7 9 10 15 179.974
7 9 10 34 0.026
7 9 10 35 0.026
31 9 10 15 0.026
31 9 10 34 179.974
31 9 10 35 179.974
32 9 10 15 0.026
32 9 10 34 179.974
32 9 10 35 179.974
9 10 15 19 179.974
9 10 15 21 0.026
34 10 15 19 0.026
34 10 15 21 179.974
35 10 15 19 0.026
35 10 15 21 179.974
8 11 13 17 0.026
8 11 13 20 179.974
16 11 13 17 179.974
16 11 13 20 0.026
8 11 16 22 179.974
8 11 16 40 0.026
13 11 16 22 0.026
13 11 16 40 179.974
11 13 17 18 0.026
11 13 17 41 179.974
20 13 17 18 179.974
20 13 17 41 0.026
11 13 20 24 0.026
11 13 20 44 179.974
17 13 20 24 179.974
17 13 20 44 0.026
8 14 18 17 0.026
8 14 18 42 179.974
39 14 18 17 179.974
39 14 18 42 0.026
10 15 19 23 179.974
10 15 19 43 0.026
21 15 19 23 0.026
21 15 19 43 179.974
10 15 21 25 179.974
10 15 21 45 0.026
19 15 21 25 0.026
19 15 21 45 179.974
11 16 22 24 0.026
11 16 22 46 179.974
40 16 22 24 179.974
40 16 22 46 0.026
13 17 18 14 0.026
13 17 18 42 179.974
41 17 18 14 179.974
41 17 18 42 0.026
15 19 23 26 0.026
15 19 23 27 179.974
43 19 23 26 179.974
43 19 23 27 0.026
13 20 24 22 0.026
13 20 24 47 179.974
44 20 24 22 179.974
44 20 24 47 0.026
15 21 25 26 0.026
15 21 25 48 179.974
45 21 25 26 179.974
45 21 25 48 0.026
16 22 24 20 0.026
16 22 24 47 179.974
46 22 24 20 179.974
46 22 24 47 0.026
19 23 26 25 0.026
19 23 26 49 179.974
27 23 26 25 179.974
27 23 26 49 0.026
19 23 27 2 180.000
19 23 27 3 179.974
19 23 27 4 0.026
26 23 27 2 180.000
26 23 27 3 0.026
26 23 27 4 179.974
21 25 26 23 0.026
21 25 26 49 179.974
48 25 26 23 179.974
48 25 26 49 0.026
CHIRAL ATOMS
C 6 is chiral: clockwise
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