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N-Benzoyl-DL-arginine-4-nitroanilide hydrochloride |
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ID: API-42783 CAS:911-77-3 Supplier:APIchem SMILES:Cl.O=C(NC(NC(=O)c1ccccc1)CCC/N=C(/N)N)c1ccc([N+](=O)[O-])cc1 ChemMol.com FORMULA: C19H23ClN6O4
MASS: 434.8767
EXACT MASS: 434.1469309
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 7.7347 0.0000
O 3 6.6413 3.4641 0.0000
O 4 9.2938 5.0000 8.1853 0.0000
O 5 7.9112 5.2915 8.0000 1.7320 0.0000
N 6 6.0031 1.7320 3.0000 5.2915 5.0000 0.0000
N 7 5.3082 3.0000 1.7321 7.0000 6.5574 1.7321
N 8 8.6363 4.0000 2.0000 9.0000 9.1651 4.3589
N 9 8.2961 4.5826 7.5498 1.0000 1.0000 4.5826
N 10 10.1249 5.5678 3.6055 10.5357 10.8166 6.0827
N 11 10.2164 4.3589 3.6055 9.1652 9.6437 5.2915
C 12 6.0603 2.0000 2.0000 6.2450 6.0000 1.0000
C 13 6.9976 1.7320 1.7320 6.5574 6.5574 1.7320
C 14 7.2565 2.6457 1.0000 7.5498 7.5498 2.6457
C 15 8.2398 3.0000 1.7320 8.0000 8.1853 3.4641
C 16 6.8983 1.0000 3.6055 4.5826 4.5826 1.0000
C 17 5.6451 3.6056 1.0001 7.9373 7.5498 2.6458
C 18 7.0637 1.7320 4.5826 3.6055 3.6055 1.7320
C 19 5.1301 4.5826 1.7321 8.7178 8.1854 3.4641
C 20 6.3763 2.6457 5.0000 3.4641 3.0000 2.0000
C 21 8.0278 2.0000 5.2915 3.0000 3.4641 2.6457
C 22 5.7453 5.2915 2.0000 9.6437 9.1652 4.3589
C 23 4.1327 5.0000 2.6458 8.6602 7.9373 3.6056
C 24 6.7799 3.4641 6.0000 2.6457 2.0000 3.0000
C 25 8.3519 3.0000 6.2450 2.0000 2.6457 3.4641
C 26 9.6345 4.5826 2.9999 9.5394 9.8488 5.1961
C 27 7.7792 3.6055 6.5574 1.7320 1.7320 3.6055
C 28 5.5190 6.2450 3.0000 10.4403 9.8489 5.1962
C 29 3.8119 6.0000 3.4641 9.5394 8.7178 4.5826
C 30 4.6066 6.5574 3.6055 10.3923 9.6437 5.2915
H 31 6.1773 2.3715 1.3800 6.8428 6.6200 1.6200
H 32 7.6175 1.6279 2.0295 6.6126 6.7707 2.1829
H 33 7.1200 1.1266 2.3451 5.9534 6.0148 1.4155
H 34 6.6445 2.8113 0.6592 7.5383 7.3967 2.4059
H 35 7.2705 3.2657 0.6591 8.1542 8.1090 3.1512
H 36 5.4839 2.2901 3.3533 5.2100 4.7206 0.6201
H 37 4.7131 3.3533 2.2901 6.9386 6.3470 1.8397
H 38 8.8507 3.1671 2.3451 8.1307 8.4393 3.8917
H 39 8.2610 2.4267 2.0295 7.4204 7.6679 3.1022
H 40 5.7672 2.8292 4.7206 4.0130 3.3533 1.7733
H 41 8.4734 1.7733 5.2100 3.3533 4.0130 2.8292
H 42 6.3530 5.2100 1.7733 9.7593 9.3864 4.4727
H 43 3.8152 4.7206 2.8292 8.1292 7.3542 3.2069
H 44 6.4701 4.0130 6.3328 2.8292 1.7733 3.3533
H 45 8.9666 3.3533 6.7056 1.7733 2.8292 4.0130
H 46 6.0193 6.7055 3.3533 11.0075 10.4482 5.7415
H 47 3.2290 6.3328 4.0131 9.5919 8.6686 4.8213
H 48 4.6113 7.1725 4.2101 10.9336 10.1334 5.8809
H 49 10.7446 5.9770 4.2100 10.9007 11.2554 6.6018
H 50 9.8477 5.8193 3.4849 10.8150 11.0047 6.1648
H 51 10.8308 4.8708 4.2100 9.5825 10.1333 5.8808
H 52 9.9995 3.7980 3.4849 8.5571 9.0678 4.8399
H 53 1.0000 8.7345 7.5571 10.1411 8.6942 7.0028
N 7 N 8 N 9 N 10 N 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 3.6056 0.0000
N 9 6.2450 8.5440 0.0000
N 10 5.2915 1.7320 10.1489 0.0000
N 11 5.0001 1.7321 8.8882 1.7321 0.0000
C 12 1.0001 3.4641 5.5678 5.1961 4.5826 0.0000
C 13 1.7321 2.6457 6.0000 4.3589 3.6056 1.0000
C 14 2.0000 1.7320 7.0000 3.4641 3.0000 1.7320
C 15 3.0000 1.0000 7.5498 2.6457 2.0000 2.6457
C 16 2.6458 4.5826 4.0000 6.2450 5.1962 1.7320
C 17 1.0000 3.0000 7.2111 4.5826 4.5826 1.7321
C 18 3.4641 5.5678 3.0000 7.2111 6.0828 2.6457
C 19 1.7320 3.6055 7.9373 5.0000 5.2915 2.6458
C 20 3.6056 6.2450 2.6457 7.9372 6.9282 3.0000
C 21 4.3589 6.0000 2.6457 7.5498 6.2450 3.4641
C 22 2.6457 3.4641 8.8882 4.5826 5.1962 3.4641
C 23 2.0000 4.5826 7.8102 6.0000 6.2450 3.0000
C 24 4.5826 7.2111 1.7320 8.8882 7.8102 4.0000
C 25 5.1962 7.0000 1.7320 8.5440 7.2111 4.3589
C 26 4.5826 1.0000 9.1651 1.0000 1.0001 4.3589
C 27 5.2915 7.5498 1.0000 9.1651 7.9373 4.5826
C 28 3.4641 4.3589 9.6437 5.2915 6.0828 4.3589
C 29 2.9999 5.2915 8.6602 6.5574 7.0000 4.0000
C 30 3.6055 5.1961 9.5394 6.2449 6.9282 4.5826
H 31 0.8744 2.9435 6.1810 4.6695 4.2029 0.6200
H 32 2.3452 2.4059 6.1381 4.0506 3.1102 1.5968
H 33 2.0295 3.1512 5.4215 4.8281 3.8982 1.0812
H 34 1.4332 2.1829 6.9193 3.8917 3.5889 1.4155
H 35 2.1943 1.4156 7.5856 3.1022 2.9562 2.1828
H 36 1.8397 4.8708 4.4187 6.6018 5.8809 1.4158
H 37 0.6200 4.2100 6.1257 5.8808 5.6200 1.4158
H 38 3.5889 1.0812 7.7497 2.4059 1.4332 3.1512
H 39 2.9562 1.5967 7.0009 3.1512 2.1943 2.4059
H 40 3.2069 6.1257 3.1408 7.8437 6.9559 2.7431
H 41 4.4727 5.7153 3.1408 7.1975 5.8142 3.5192
H 42 2.8292 2.9436 9.0479 3.9755 4.6696 3.5192
H 43 1.7732 4.8212 7.2598 6.3328 6.4222 2.7431
H 44 4.8212 7.6540 1.8397 9.3512 8.3334 4.3433
H 45 5.7415 7.3297 1.8397 8.8161 7.4070 4.8708
H 46 4.0130 4.4726 10.2247 5.2100 6.1648 4.8708
H 47 3.3533 5.8809 8.6824 7.1725 7.5793 4.3434
H 48 4.2100 5.7415 10.0650 6.7055 7.4716 5.1928
H 49 5.8809 2.2901 10.5567 0.6201 1.8397 5.7415
H 50 5.2100 1.8397 10.3790 0.6200 2.2901 5.2330
H 51 5.6200 2.2901 9.3512 1.8397 0.6200 5.1927
H 52 4.7207 1.8397 8.2973 2.2901 0.6200 4.2029
H 53 6.2807 9.5421 9.1411 10.9869 11.1492 7.0519
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7320 1.0000 0.0000
C 16 2.0000 3.0000 3.6055 0.0000
C 17 2.0000 1.7321 2.6458 3.4641 0.0000
C 18 3.0000 4.0000 4.5826 1.0000 4.3589 0.0000
C 19 3.0000 2.6458 3.4641 4.3589 1.0000 5.1962
C 20 3.6055 4.5826 5.2915 1.7320 4.5826 1.0000
C 21 3.6055 4.5826 5.0000 1.7320 5.1962 1.0000
C 22 3.6056 3.0000 3.6055 5.1962 1.7320 6.0828
C 23 3.6055 3.4641 4.3589 4.5826 1.7320 5.2915
C 24 4.5826 5.5678 6.2450 2.6457 5.5678 1.7320
C 25 4.5826 5.5678 6.0000 2.6457 6.0828 1.7320
C 26 3.4641 2.6457 1.7320 5.2915 4.0000 6.2450
C 27 5.0000 6.0000 6.5574 3.0000 6.2450 2.0000
C 28 4.5826 4.0000 4.5826 6.0828 2.6457 6.9282
C 29 4.5826 4.3589 5.1961 5.5677 2.6457 6.2450
C 30 5.0000 4.5826 5.2915 6.2450 2.9999 7.0000
H 31 0.8743 1.2346 2.2145 2.2901 1.2347 3.2380
H 32 0.6200 1.0812 1.4155 2.1944 2.5069 3.1671
H 33 0.6200 1.5967 2.1829 1.4332 2.5068 2.4267
H 34 1.0812 0.6200 1.5968 2.9561 1.1267 3.9399
H 35 1.5967 0.6200 1.0813 3.5889 1.6278 4.5875
H 36 2.2901 3.1408 4.0130 1.4158 2.8292 1.8397
H 37 2.2901 2.6200 3.6200 2.8292 1.4158 3.5192
H 38 2.1829 1.5968 0.6200 3.8982 3.2657 4.8385
H 39 1.4156 1.0813 0.6200 3.1102 2.8114 4.0630
H 40 3.4849 4.4187 5.2100 1.8397 4.2029 1.4158
H 41 3.4849 4.4187 4.7206 1.8397 5.2331 1.4158
H 42 3.4849 2.7431 3.2070 5.2330 1.8397 6.1648
H 43 3.4849 3.5191 4.4726 4.2029 1.8396 4.8399
H 44 5.0104 5.9770 6.7056 3.1408 5.8193 2.2901
H 45 5.0104 5.9770 6.3328 3.1408 6.6019 2.2901
H 46 5.0104 4.3433 4.8212 6.6018 3.1407 7.4716
H 47 5.0105 4.8708 5.7415 5.8193 3.1408 6.4222
H 48 5.6200 5.1928 5.8809 6.8429 3.6200 7.5792
H 49 4.8708 4.0130 3.1408 6.7056 5.1928 7.6540
H 50 4.4726 3.5191 2.8292 6.4222 4.4187 7.4070
H 51 4.2100 3.6200 2.6200 5.7415 5.1928 6.6018
H 52 3.2069 2.7431 1.7733 4.6695 4.4187 5.5285
H 53 7.9812 8.2092 9.1848 7.8943 6.5679 8.0393
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.2915 0.0000
C 21 6.0828 1.7320 0.0000
C 22 1.0000 6.2450 6.9282 0.0000
C 23 1.0000 5.1962 6.2450 1.7320 0.0000
C 24 6.2450 1.0000 2.0000 7.2111 6.0828 0.0000
C 25 6.9282 2.0000 1.0000 7.8102 7.0000 1.7320
C 26 4.5826 7.0000 6.5574 4.3589 5.5677 7.9372
C 27 7.0000 1.7320 1.7320 7.9373 6.9282 1.0000
C 28 1.7320 7.0000 7.8102 1.0000 2.0000 7.9373
C 29 1.7320 6.0828 7.2111 2.0000 1.0000 6.9282
C 30 2.0000 6.9282 7.9372 1.7320 1.7320 7.8102
H 31 2.2146 3.6200 4.0130 2.9436 2.7431 4.6200
H 32 3.4977 3.8982 3.6167 4.0024 4.1713 4.8385
H 33 3.4977 3.1102 2.9898 4.1712 4.0023 4.0630
H 34 2.0783 4.3997 4.6339 2.5563 2.8555 5.3983
H 35 2.3874 5.1245 5.1957 2.5563 3.3038 6.1176
H 36 3.5191 1.7733 2.8292 4.4726 3.4849 2.7431
H 37 1.8397 3.4849 4.4726 2.8292 1.7732 4.4187
H 38 4.0761 5.6193 5.1441 4.1713 4.9779 6.5415
H 39 3.7221 4.8263 4.4225 4.0024 4.5430 5.7557
H 40 4.8399 0.6201 2.2901 5.8142 4.6695 1.4158
H 41 6.1648 2.2901 0.6201 6.9559 6.4222 2.6200
H 42 1.4158 6.4222 6.9559 0.6200 2.2900 7.4071
H 43 1.4158 4.6695 5.8141 2.2901 0.6200 5.5285
H 44 6.4222 1.4158 2.6200 7.4070 6.1648 0.6201
H 45 7.4716 2.6200 1.4158 8.3334 7.5792 2.2901
H 46 2.2901 7.5792 8.3333 1.4158 2.6200 8.5255
H 47 2.2901 6.1648 7.4071 2.6200 1.4158 6.9559
H 48 2.6200 7.4716 8.5255 2.2901 2.2901 8.3334
H 49 5.6200 8.4157 7.9350 5.1928 6.6200 9.3512
H 50 4.7206 8.0774 7.8169 4.2029 5.7153 9.0479
H 51 5.8809 7.4716 6.7056 5.7415 6.8428 8.3333
H 52 5.2101 6.3988 5.6520 5.2331 6.1257 7.2598
H 53 5.9880 7.3253 8.9951 6.5228 4.9885 7.6792
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 7.5498 0.0000
C 27 1.0000 8.1853 0.0000
C 28 8.6602 5.1961 8.7178 0.0000
C 29 7.9372 6.2449 7.8102 1.7320 0.0000
C 30 8.7178 6.0827 8.6602 1.0000 1.0000 0.0000
H 31 4.9340 3.8787 5.1927 3.8787 3.7289 4.2029
H 32 4.6148 3.1021 5.1441 4.9969 5.1331 5.4894
H 33 3.9716 3.8917 4.4225 5.1331 4.9968 5.4894
H 34 5.5908 3.1512 5.9239 3.5475 3.7688 4.0521
H 35 6.1774 2.4059 6.5860 3.5475 4.1188 4.2190
H 36 3.5192 5.7415 3.4849 5.2330 4.4186 5.2100
H 37 5.2330 5.1927 5.2100 3.5191 2.7430 3.4849
H 38 6.1381 1.4155 6.7707 5.1331 5.8077 5.8749
H 39 5.4216 2.1828 6.0148 4.9969 5.4395 5.6350
H 40 2.6200 6.9386 2.2901 6.5241 5.5285 6.3988
H 41 1.4158 6.1987 2.2901 7.8743 7.4071 8.0774
H 42 7.8743 3.7980 8.0774 1.4157 2.6199 2.2900
H 43 6.5241 5.8193 6.3988 2.6200 1.4158 2.2901
H 44 2.2901 8.4157 1.4158 8.0774 6.9559 7.8743
H 45 0.6201 7.8169 1.4158 9.2024 8.5255 9.2900
H 46 9.2024 5.2330 9.2900 0.6200 2.2901 1.4158
H 47 8.0774 6.8428 7.8743 2.2901 0.6201 1.4158
H 48 9.2900 6.6018 9.2024 1.4158 1.4158 0.6201
H 49 8.9210 1.4158 9.5825 5.8809 7.1725 6.8428
H 50 8.8161 1.4158 9.3864 4.8399 6.1987 5.8141
H 51 7.6540 1.4158 8.4157 6.6018 7.5792 7.4715
H 52 6.6109 1.4158 7.3542 6.1648 6.9386 6.9559
H 53 9.2855 10.5367 8.6747 6.1859 4.5392 5.2244
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.4767 0.0000
H 33 1.2868 0.7971 0.0000
H 34 0.8134 1.4515 1.6888 0.0000
H 35 1.6021 1.6888 2.2063 0.7971 0.0000
H 36 2.0033 2.7807 2.0285 2.8161 3.5955 0.0000
H 37 1.4674 2.9097 2.4959 2.0484 2.7951 1.7320
H 38 2.7751 1.7320 2.5292 2.2064 1.6889 4.4691
H 39 2.1013 0.9350 1.7321 1.6889 1.4516 3.6871
H 40 3.3533 3.8639 3.0670 4.1585 4.9189 1.3800
H 41 4.0130 3.3916 2.8665 4.5519 5.0385 3.1270
H 42 2.9436 3.8001 4.0838 2.4045 2.2194 4.6667
H 43 2.6111 4.0838 3.8000 2.8991 3.4672 3.0074
H 44 4.9592 5.3140 4.5254 5.7571 6.5026 3.0000
H 45 5.4271 4.9811 4.3920 6.0474 6.5935 4.1078
H 46 4.3589 5.3795 5.5835 3.9475 3.8375 5.8080
H 47 4.1417 5.5836 5.3795 4.2669 4.6715 4.5826
H 48 4.8213 6.1080 6.1079 4.6686 4.8141 5.7745
H 49 5.2330 4.5177 5.3074 4.4691 3.6871 7.1371
H 50 4.6695 4.2428 4.9904 3.8654 3.0690 6.6486
H 51 4.8212 3.6980 4.4781 4.2080 3.5651 6.4759
H 52 3.8856 2.6629 3.4290 3.3573 2.8259 5.4429
H 53 7.1527 8.6013 8.1150 7.5936 8.1957 6.4808
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 4.2080 0.0000
H 39 3.5651 0.7971 0.0000
H 40 3.0074 5.5955 4.7986 0.0000
H 41 4.6667 4.7983 4.1202 2.8060 0.0000
H 42 3.1269 3.7365 3.6657 6.0360 6.9283 0.0000
H 43 1.3800 5.0909 4.5739 4.1223 6.0360 2.8059
H 44 4.5826 7.0341 6.2417 1.6200 3.2401 7.6484
H 45 5.8081 6.4181 5.7366 3.2401 1.6200 8.3705
H 46 4.1077 5.3348 5.2854 7.1151 8.3705 1.6199
H 47 3.0000 6.3574 5.9514 5.5843 7.6484 3.2400
H 48 4.0601 6.4566 6.2392 6.9282 8.6784 2.8059
H 49 6.4759 2.8161 3.5955 8.3507 7.5498 4.5826
H 50 5.7745 2.7169 3.3946 7.9373 7.5029 3.5852
H 51 6.2400 2.0484 2.7951 7.5229 6.2450 5.1962
H 52 5.3371 1.1541 1.7992 6.4586 5.2090 4.7512
H 53 5.6930 9.7991 9.2269 6.7222 9.4519 7.1395
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 5.5843 0.0000
H 45 7.1151 2.8060 0.0000
H 46 3.2400 8.6783 9.7341 0.0000
H 47 1.6200 6.9282 8.6784 2.8059 0.0000
H 48 2.8059 8.3704 9.8681 1.6200 1.6200 0.0000
H 49 6.9508 9.8315 9.1610 5.7745 7.7883 7.2920
H 50 6.0953 9.4829 9.1224 4.7100 6.8180 6.2450
H 51 7.0323 8.8689 7.8144 6.6486 8.1644 8.0021
H 52 6.2450 7.7952 6.7959 6.3070 7.4970 7.5229
H 53 4.7289 7.3342 9.8965 6.6361 3.9276 5.1248
H 49 H 50 H 51 H 52 H 53
-------------------------------------------------------
H 49 0.0000
H 50 1.0739 0.0000
H 51 1.7320 2.4522 0.0000
H 52 2.4522 2.8059 1.0739 0.0000
H 53 11.6069 10.6819 11.7605 10.9508 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.2701524251
O 3 -0.2701524486
O 4 -0.5760392981
O 5 0.0414409367
N 6 -0.2930628102
N 7 -0.2930628287
N 8 -0.1137915065
N 9 0.0795922474
N 10 -0.2892547226
N 11 -0.2892547226
C 12 0.0899590985
C 13 -0.0148908229
C 14 -0.0154648788
C 15 0.1047942053
C 16 0.2454227265
C 17 0.2454173429
C 18 0.0371565993
C 19 0.0367414806
C 20 -0.0432267092
C 21 -0.0432267092
C 22 -0.0496341615
C 23 -0.0496341615
C 24 0.0162983707
C 25 0.0162983707
C 26 0.3764683566
C 27 0.2731881370
C 28 -0.0610438615
C 29 -0.0610438615
C 30 -0.0617190926
H 31 0.0707198320
H 32 0.0300032281
H 33 0.0300032281
H 34 0.0297912194
H 35 0.0297912194
H 36 0.1507992494
H 37 0.1507992494
H 38 0.0692821909
H 39 0.0692821909
H 40 0.0627128289
H 41 0.0627128289
H 42 0.0625031467
H 43 0.0625031467
H 44 0.0685369121
H 45 0.0685369121
H 46 0.0617778092
H 47 0.0617778092
H 48 0.0617585991
H 49 0.2546463871
H 50 0.2546463871
H 51 0.2546463871
H 52 0.2546463871
H 53 0.1453996612
BOND ANGLES
16 6 12 C2 Nam C3 120.001
6 12 13 Nam C3 C3 120.001
6 12 31 Nam C3 HC 179.974
36 6 12 HC Nam C3 119.997
6 12 13 Nam C3 C3 120.001
6 12 31 Nam C3 HC 179.974
12 6 16 C3 Nam C2 120.001
6 16 18 Nam C2 Car 120.001
36 6 16 HC Nam C2 120.002
6 16 18 Nam C2 Car 120.001
12 6 36 C3 Nam HC 119.997
16 6 36 C2 Nam HC 120.002
17 7 12 C2 Nam C3 119.998
7 12 13 Nam C3 C3 120.001
7 12 31 Nam C3 HC 60.002
37 7 12 HC Nam C3 120.000
7 12 13 Nam C3 C3 120.001
7 12 31 Nam C3 HC 60.002
12 7 17 C3 Nam C2 119.998
7 17 19 Nam C2 Car 120.001
37 7 17 HC Nam C2 120.002
7 17 19 Nam C2 Car 120.001
12 7 37 C3 Nam HC 120.000
17 7 37 C2 Nam HC 120.002
26 8 15 C+ Ng+ C3 120.001
8 15 38 Ng+ C3 HC 79.997
8 15 39 Ng+ C3 HC 159.996
15 8 26 C3 Ng+ C+ 120.001
49 10 26 HC Ng+ C+ 119.997
50 10 26 HC Ng+ C+ 120.002
26 10 49 C+ Ng+ HC 119.997
50 10 49 HC Ng+ HC 120.001
26 10 50 C+ Ng+ HC 120.002
49 10 50 HC Ng+ HC 120.001
51 11 26 HC Ng+ C+ 120.000
52 11 26 HC Ng+ C+ 119.998
26 11 51 C+ Ng+ HC 120.000
52 11 51 HC Ng+ HC 120.002
26 11 52 C+ Ng+ HC 119.998
51 11 52 HC Ng+ HC 120.002
31 12 13 HC C3 C3 59.999
12 13 14 C3 C3 C3 120.001
12 13 32 C3 C3 HC 160.002
12 13 33 C3 C3 HC 79.995
13 12 31 C3 C3 HC 59.999
32 13 14 HC C3 C3 79.997
13 14 15 C3 C3 C3 120.001
13 14 34 C3 C3 HC 79.997
13 14 35 C3 C3 HC 159.996
33 13 14 HC C3 C3 160.004
13 14 15 C3 C3 C3 120.001
13 14 34 C3 C3 HC 79.997
13 14 35 C3 C3 HC 159.996
14 13 32 C3 C3 HC 79.997
33 13 32 HC C3 HC 80.007
14 13 33 C3 C3 HC 160.004
32 13 33 HC C3 HC 80.007
34 14 15 HC C3 C3 160.002
14 15 38 C3 C3 HC 160.002
14 15 39 C3 C3 HC 80.004
35 14 15 HC C3 C3 80.004
14 15 38 C3 C3 HC 160.002
14 15 39 C3 C3 HC 80.004
15 14 34 C3 C3 HC 160.002
35 14 34 HC C3 HC 79.999
15 14 35 C3 C3 HC 80.004
34 14 35 HC C3 HC 79.999
39 15 38 HC C3 HC 79.999
38 15 39 HC C3 HC 79.999
21 18 20 Car Car Car 119.999
18 20 24 Car Car Car 120.001
18 20 40 Car Car HC 120.002
20 18 21 Car Car Car 119.999
18 21 25 Car Car Car 120.001
18 21 41 Car Car HC 120.002
23 19 22 Car Car Car 120.001
19 22 28 Car Car Car 120.001
19 22 42 Car Car HC 120.002
22 19 23 Car Car Car 120.001
19 23 29 Car Car Car 119.999
19 23 43 Car Car HC 120.001
40 20 24 HC Car Car 119.997
20 24 27 Car Car Car 120.001
20 24 44 Car Car HC 119.997
24 20 40 Car Car HC 119.997
41 21 25 HC Car Car 119.997
21 25 27 Car Car Car 120.001
21 25 45 Car Car HC 119.997
25 21 41 Car Car HC 119.997
42 22 28 HC Car Car 119.998
22 28 30 Car Car Car 119.999
22 28 46 Car Car HC 120.001
28 22 42 Car Car HC 119.998
43 23 29 HC Car Car 120.001
23 29 30 Car Car Car 120.001
23 29 47 Car Car HC 120.002
29 23 43 Car Car HC 120.001
44 24 27 HC Car Car 120.002
27 24 44 Car Car HC 120.002
45 25 27 HC Car Car 120.002
27 25 45 Car Car HC 120.002
46 28 30 HC Car Car 120.001
28 30 48 Car Car HC 120.002
30 28 46 Car Car HC 120.001
47 29 30 HC Car Car 119.997
29 30 48 Car Car HC 119.997
30 29 47 Car Car HC 119.997
TORSION ANGLES
16 6 12 7 179.974
16 6 12 13 0.026
16 6 12 31 180.000
36 6 12 7 0.026
36 6 12 13 179.974
36 6 12 31 180.000
12 6 16 2 0.026
12 6 16 18 179.974
36 6 16 2 179.974
36 6 16 18 0.026
17 7 12 6 179.974
17 7 12 13 0.026
17 7 12 31 0.026
37 7 12 6 0.026
37 7 12 13 179.974
37 7 12 31 179.974
12 7 17 3 0.026
12 7 17 19 179.974
37 7 17 3 179.974
37 7 17 19 0.026
26 8 15 14 179.974
26 8 15 38 0.026
26 8 15 39 0.026
15 8 26 10 179.974
15 8 26 11 0.026
4 9 27 24 179.974
4 9 27 25 0.026
5 9 27 24 0.026
5 9 27 25 179.974
49 10 26 8 179.974
49 10 26 11 0.026
50 10 26 8 0.026
50 10 26 11 179.974
51 11 26 8 179.974
51 11 26 10 0.026
52 11 26 8 0.026
52 11 26 10 179.974
6 12 13 14 179.974
6 12 13 32 0.026
6 12 13 33 0.026
7 12 13 14 0.026
7 12 13 32 179.974
7 12 13 33 179.974
31 12 13 14 0.026
31 12 13 32 179.974
31 12 13 33 179.974
12 13 14 15 179.974
12 13 14 34 0.026
12 13 14 35 0.026
32 13 14 15 0.026
32 13 14 34 179.974
32 13 14 35 179.974
33 13 14 15 0.026
33 13 14 34 179.974
33 13 14 35 179.974
13 14 15 8 179.974
13 14 15 38 0.026
13 14 15 39 0.026
34 14 15 8 0.026
34 14 15 38 179.974
34 14 15 39 179.974
35 14 15 8 0.026
35 14 15 38 179.974
35 14 15 39 179.974
2 16 18 20 179.974
2 16 18 21 0.026
6 16 18 20 0.026
6 16 18 21 179.974
3 17 19 22 0.026
3 17 19 23 179.974
7 17 19 22 179.974
7 17 19 23 0.026
16 18 20 24 179.974
16 18 20 40 0.026
21 18 20 24 0.026
21 18 20 40 179.974
16 18 21 25 179.974
16 18 21 41 0.026
20 18 21 25 0.026
20 18 21 41 179.974
17 19 22 28 179.974
17 19 22 42 0.026
23 19 22 28 0.026
23 19 22 42 179.974
17 19 23 29 179.974
17 19 23 43 0.026
22 19 23 29 0.026
22 19 23 43 179.974
18 20 24 27 0.026
18 20 24 44 179.974
40 20 24 27 179.974
40 20 24 44 0.026
18 21 25 27 0.026
18 21 25 45 179.974
41 21 25 27 179.974
41 21 25 45 0.026
19 22 28 30 0.026
19 22 28 46 179.974
42 22 28 30 179.974
42 22 28 46 0.026
19 23 29 30 0.026
19 23 29 47 179.974
43 23 29 30 179.974
43 23 29 47 0.026
20 24 27 9 179.974
20 24 27 25 0.026
44 24 27 9 0.026
44 24 27 25 179.974
21 25 27 9 179.974
21 25 27 24 0.026
45 25 27 9 0.026
45 25 27 24 179.974
22 28 30 29 0.026
22 28 30 48 179.974
46 28 30 29 179.974
46 28 30 48 0.026
23 29 30 28 0.026
23 29 30 48 179.974
47 29 30 28 179.974
47 29 30 48 0.026
CHIRAL ATOMS
C 12 is chiral: counterclockwise
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