# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 20:50:56 2020
#   Inital geometry file: a 278 line input string
#   Ligand name: (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(C)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CAI  CAI  '(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)'  ligand  126  59  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CAI
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CAI  C20   C  CH2   0  -0.590  -3.4925  -3.6946   0.3913
 CAI  C21   C  C1    0   0.185  -4.5723  -3.8152   1.4250
 CAI  O21   O  O     0  -0.377  -5.1859  -4.8317   1.6366
 CAI  C1    C  C     0   0.591  -5.0227   2.9366   1.6281
 CAI  C2    C  CH2   0  -0.558  -4.5738   1.5851   2.1250
 CAI  C3    C  CH1   0  -0.034  -3.6631   0.8949   1.1129
 CAI  C4    C  CH1   0   0.035  -3.2842  -0.5230   1.5425
 CAI  C5    C  CH1   0   0.013  -2.5435  -1.2645   0.3748
 CAI  C6    C  CH1   0  -0.262  -3.3572  -2.3567  -0.3502
 CAI  C7    C  CH2   0  -0.480  -4.6701  -1.7350  -0.8349
 CAI  C8    C  CH1   0  -0.350  -5.3923  -2.4273  -2.0007
 CAI  C9    C  C     0   0.391  -6.2460  -1.3851  -2.7020
 CAI  C10   C  C1    0  -0.372  -7.0990  -0.5516  -1.8219
 CAI  C11   C  C1    0  -0.164  -7.4644   0.6875  -2.1515
 CAI  C12   C  CH1   0  -0.069  -8.1972   1.5670  -1.2297
 CAI  C13   C  CH1   0   0.021  -7.9051   3.0051  -1.1649
 CAI  C14   C  CH2   0  -0.497  -8.1607   3.8126   0.0786
 CAI  C15   C  CH1   0   0.000  -6.9007   4.1819   0.8402
 CAI  C16   C  CH3   0  -0.681  -7.2146   5.0670   2.0327
 CAI  C22   C  CH3   0  -0.675  -6.2710  -3.6132  -1.5977
 CAI  O9    O  O     0  -0.397  -6.2058  -1.2172  -3.9027
 CAI  O12   O  O2    0  -0.484  -9.0539   2.5268  -1.8357
 CAI  O15   O  O2    0  -0.455  -6.3013   2.9428   1.2784
 CAI  C1A   C  CH1   0   0.306  -0.1560  -1.3837   0.2128
 CAI  C2A   C  CH1   0   0.010   0.8589  -0.9472   1.2638
 CAI  C3A   C  CH1   0  -0.154   2.1917  -0.6158   0.5856
 CAI  C4A   C  CH1   0   0.074   2.6209  -1.7949  -0.3017
 CAI  C5A   C  CH1   0   0.028   1.4815  -2.1890  -1.2540
 CAI  C6A   C  CH3   0  -0.702   1.7890  -3.4003  -2.1088
 CAI  O1A   O  O2    0  -0.502  -1.3247  -1.7714   0.8464
 CAI  O2A   O  OH1   0  -0.667   0.4117   0.1953   1.9433
 CAI  N3A   N  NT    0  -0.400   3.2570  -0.2114   1.4754
 CAI  O5A   O  O2    0  -0.487   0.3152  -2.4843  -0.5072
 CAI  O4    O  O2    0  -0.489  -2.5132  -0.4191   2.7055
 CAI  C1B   C  CH1   0   0.259   4.8206  -2.2850  -1.1651
 CAI  C2B   C  CH2   0  -0.499   5.6690  -1.8432  -2.3483
 CAI  C3B   C  CT    0   0.162   6.4003  -0.5226  -2.0805
 CAI  C4B   C  CH1   0   0.048   7.1752  -0.7323  -0.7704
 CAI  C5B   C  CH1   0   0.005   6.2547  -1.1496   0.3780
 CAI  C6B   C  CH3   0  -0.703   7.0324  -1.4555   1.6419
 CAI  C7B   C  CH3   0  -0.674   7.3432  -0.2063  -3.2326
 CAI  O1B   O  O2    0  -0.528   3.7344  -1.3973  -1.0757
 CAI  O3B   O  OH1   0  -0.690   5.5085   0.5684  -1.9673
 CAI  O4B   O  O2    0  -0.477   7.8016   0.4896  -0.3815
 CAI  O5B   O  O2    0  -0.496   5.5634  -2.3409   0.0147
 CAI  C1C   C  C     0   0.600   9.1281   0.6054  -0.4034
 CAI  C2C   C  CH2   0  -0.571   9.5620   1.9762   0.0432
 CAI  C3C   C  CH1   0  -0.238  10.9885   2.0336   0.5848
 CAI  C4C   C  CH3   0  -0.653  11.3981   3.4868   0.7984
 CAI  C5C   C  CH3   0  -0.656  11.1288   1.2443   1.8827
 CAI  O1C   O  O     0  -0.447   9.8756  -0.2687  -0.7639
 CAI  C18   C  CH3   0  -0.782  -0.9201   3.0811  -0.0167
 CAI  C19   C  CH3   0  -0.423  -2.6225  -1.5087   3.5977
 CAI  O3    O  O2    0  -0.455  -2.4528   1.6310   0.9773
 CAI  O17   O  O     0  -0.442  -2.9676   2.3826  -1.0694
 CAI  C8A   C  CH3   0  -0.536   3.4542  -1.0327   2.6446
 CAI  H201  H  HCH2  0   0.282  -3.6213  -4.5053  -0.3276
 CAI  H202  H  HCH2  0   0.299  -2.5457  -3.9132   0.9002
 CAI  H21   H  H     0   0.180  -4.7798  -2.9197   2.0358
 CAI  H21A  H  HCH2  0   0.277  -5.4339   0.9424   2.3137
 CAI  H22   H  HCH2  0   0.293  -4.0420   1.7200   3.0683
 CAI  H3    H  HCH1  0   0.273  -4.1780   0.8396   0.1502
 CAI  H4    H  HCH1  0   0.238  -4.2302  -1.0284   1.7729
 CAI  H5    H  HCH1  0   0.252  -2.3409  -0.5224  -0.4076
 CAI  H6    H  HCH1  0   0.270  -2.7631  -2.5871  -1.2411
 CAI  H71   H  HCH2  0   0.252  -4.4252  -0.7241  -1.1747
 CAI  H72   H  HCH2  0   0.238  -5.3695  -1.6053  -0.0026
 CAI  H8    H  HCH1  0   0.265  -4.6506  -2.7705  -2.7271
 CAI  H10   H  H     0   0.276  -7.3603  -0.9468  -0.8453
 CAI  H11   H  H     0   0.281  -7.1801   1.1064  -3.1130
 CAI  H12   H  HCH1  0   0.268  -8.5941   1.0926  -0.3335
 CAI  H13   H  HCH1  0   0.261  -7.1295   3.3971  -1.8242
 CAI  H141  H  HCH2  0   0.254  -8.8615   3.2914   0.7371
 CAI  H142  H  HCH2  0   0.265  -8.6423   4.7482  -0.2193
 CAI  H15   H  HCH1  0   0.250  -6.2054   4.6944   0.1695
 CAI  H161  H  HCH3  0   0.249  -6.3154   5.3624   2.5702
 CAI  H162  H  HCH3  0   0.245  -7.7068   5.9778   1.6917
 CAI  H163  H  HCH3  0   0.236  -7.8869   4.5620   2.7278
 CAI  H221  H  HCH3  0   0.252  -6.8120  -4.0056  -2.4592
 CAI  H222  H  HCH3  0   0.254  -5.6725  -4.4303  -1.1994
 CAI  H223  H  HCH3  0   0.232  -7.0040  -3.3393  -0.8368
 CAI  HC1A  H  HCH1  0   0.184  -0.3448  -0.5398  -0.4768
 CAI  HC2A  H  HCH1  0   0.214   1.0027  -1.7944   1.9540
 CAI  HC3A  H  HCH1  0   0.241   2.0033   0.2289  -0.0911
 CAI  HC4A  H  HCH1  0   0.229   2.8738  -2.6621   0.3226
 CAI  HC5A  H  HCH1  0   0.217   1.2873  -1.3286  -1.9156
 CAI  H6A1  H  HCH3  0   0.251   0.9306  -3.6473  -2.7343
 CAI  H6A2  H  HCH3  0   0.239   2.6264  -3.2053  -2.7774
 CAI  H6A3  H  HCH3  0   0.232   2.0313  -4.2725  -1.4991
 CAI  H7A1  H  HCH3  0   0.217   4.3413   1.4261   2.1550
 CAI  H7A2  H  HCH3  0   0.225   3.2068   1.7828   0.8601
 CAI  H7A3  H  HCH3  0   0.204   2.6152   1.5558   2.5109
 CAI  HO2A  H  HOH1  0   0.449  -0.4740   0.0234   2.2930
 CAI  HC1B  H  HCH1  0   0.244   4.4610  -3.3081  -1.3169
 CAI  H2B1  H  HCH2  0   0.255   6.4062  -2.6258  -2.5415
 CAI  H2B2  H  HCH2  0   0.263   5.0494  -1.7617  -3.2448
 CAI  HC4B  H  HCH1  0   0.249   7.9236  -1.5147  -0.9260
 CAI  HC5B  H  HCH1  0   0.253   5.5257  -0.3568   0.5787
 CAI  H6B1  H  HCH3  0   0.234   7.4738  -0.5500   2.0559
 CAI  H6B2  H  HCH3  0   0.247   6.3751  -1.8725   2.4041
 CAI  H6B3  H  HCH3  0   0.230   7.8323  -2.1745   1.4546
 CAI  H7B1  H  HCH3  0   0.241   6.7925  -0.1844  -4.1743
 CAI  H7B2  H  HCH3  0   0.238   7.8207   0.7666  -3.1081
 CAI  H7B3  H  HCH3  0   0.231   8.1265  -0.9594  -3.3178
 CAI  HO3B  H  HOH1  0   0.448   4.7065   0.2723  -1.5178
 CAI  H2C1  H  HCH2  0   0.285   9.4711   2.6335  -0.8299
 CAI  H2C2  H  HCH2  0   0.259   8.8569   2.3658   0.7824
 CAI  HC3C  H  HCH1  0   0.229  11.6571   1.5981  -0.1634
 CAI  H4C1  H  HCH3  0   0.217  10.7559   3.9701   1.5384
 CAI  H4C2  H  HCH3  0   0.231  12.4253   3.5534   1.1596
 CAI  H4C3  H  HCH3  0   0.228  11.3324   4.0639  -0.1255
 CAI  H5C1  H  HCH3  0   0.216  10.4899   1.6650   2.6631
 CAI  H5C2  H  HCH3  0   0.229  10.8602   0.1945   1.7612
 CAI  H5C3  H  HCH3  0   0.231  12.1565   1.2785   2.2474
 CAI  H181  H  HCH3  0   0.265  -0.1699   2.4821   0.4972
 CAI  H182  H  HCH3  0   0.265  -0.5590   3.3682  -1.0003
 CAI  H183  H  HCH3  0   0.279  -1.0748   3.9891   0.5699
 CAI  H191  H  HCH3  0   0.250  -1.9956  -1.2842   4.4587
 CAI  H192  H  HCH3  0   0.224  -3.6528  -1.6356   3.9462
 CAI  H193  H  HCH3  0   0.219  -2.2791  -2.4494   3.1597
 CAI  H8A1  H  HCH3  0   0.232   3.5114  -2.0887   2.3784
 CAI  H8A2  H  HCH3  0   0.234   4.4070  -0.7716   3.1082
 CAI  H8A3  H  HCH3  0   0.207   2.6756  -0.9155   3.4117
 CAI  O1    O  O     0  -0.449  -4.2923   3.8932   1.5471
 CAI  C7A   C  CH3   0  -0.507   3.3429   1.1998   1.7715
 CAI  C17   C  C     0   0.570  -2.2195   2.3462  -0.1274

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CAI  C20  C21   single  1.500  0.020  1.500
 CAI  C20  C6    single  1.536  0.020  1.536
 CAI  C20  H201  single  0.970  0.020  1.090
 CAI  C20  H202  single  0.970  0.020  1.090
 CAI  C21  O21   double  1.206  0.020  1.206
 CAI  C21  H21   single  0.930  0.020  1.080
 CAI  C1   C2    single  1.508  0.020  1.508
 CAI  C1   O1    double  1.206  0.020  1.206
 CAI  C1   O15   single  1.326  0.020  1.326
 CAI  C2   C3    single  1.526  0.020  1.526
 CAI  C2   H21A  single  0.970  0.020  1.090
 CAI  C2   H22   single  0.970  0.020  1.090
 CAI  C3   C4    single  1.529  0.020  1.529
 CAI  C3   O3    single  1.423  0.020  1.423
 CAI  C3   H3    single  0.970  0.020  1.090
 CAI  C4   C5    single  1.569  0.020  1.569
 CAI  C4   O4    single  1.399  0.020  1.399
 CAI  C4   H4    single  0.970  0.020  1.090
 CAI  C5   C6    single  1.543  0.020  1.543
 CAI  C5   O1A   single  1.402  0.020  1.402
 CAI  C5   H5    single  0.970  0.020  1.090
 CAI  C6   C7    single  1.531  0.020  1.531
 CAI  C6   H6    single  0.970  0.020  1.090
 CAI  C7   C8    single  1.536  0.020  1.536
 CAI  C7   H71   single  0.970  0.020  1.090
 CAI  C7   H72   single  0.970  0.020  1.090
 CAI  C8   C9    single  1.519  0.020  1.519
 CAI  C8   C22   single  1.530  0.020  1.530
 CAI  C8   H8    single  0.970  0.020  1.090
 CAI  C9   C10   single  1.482  0.020  1.482
 CAI  C9   O9    double  1.213  0.020  1.213
 CAI  C10  C11   double  1.333  0.020  1.333
 CAI  C10  H10   single  0.930  0.020  1.080
 CAI  C11  C12   single  1.470  0.020  1.470
 CAI  C11  H11   single  0.930  0.020  1.080
 CAI  C12  C13   single  1.469  0.020  1.469
 CAI  C12  O12   single  1.422  0.020  1.422
 CAI  C12  H12   single  0.970  0.020  1.090
 CAI  C13  C14   single  1.505  0.020  1.505
 CAI  C13  O12   single  1.414  0.020  1.414
 CAI  C13  H13   single  0.970  0.020  1.090
 CAI  C14  C15   single  1.518  0.020  1.518
 CAI  C14  H141  single  0.970  0.020  1.090
 CAI  C14  H142  single  0.970  0.020  1.090
 CAI  C15  C16   single  1.518  0.020  1.518
 CAI  C15  O15   single  1.445  0.020  1.445
 CAI  C15  H15   single  0.970  0.020  1.090
 CAI  C16  H161  single  0.970  0.020  1.090
 CAI  C16  H162  single  0.970  0.020  1.090
 CAI  C16  H163  single  0.970  0.020  1.090
 CAI  C22  H221  single  0.970  0.020  1.090
 CAI  C22  H222  single  0.970  0.020  1.090
 CAI  C22  H223  single  0.970  0.020  1.090
 CAI  C1A  C2A   single  1.525  0.020  1.525
 CAI  C1A  O1A   single  1.385  0.020  1.385
 CAI  C1A  O5A   single  1.397  0.020  1.397
 CAI  C1A  HC1A  single  0.970  0.020  1.090
 CAI  C2A  C3A   single  1.532  0.020  1.532
 CAI  C2A  O2A   single  1.403  0.020  1.403
 CAI  C2A  HC2A  single  0.970  0.020  1.090
 CAI  C3A  C4A   single  1.537  0.020  1.537
 CAI  C3A  N3A   single  1.446  0.020  1.446
 CAI  C3A  HC3A  single  0.970  0.020  1.090
 CAI  C4A  C5A   single  1.536  0.020  1.536
 CAI  C4A  O1B   single  1.413  0.020  1.413
 CAI  C4A  HC4A  single  0.970  0.020  1.090
 CAI  C5A  C6A   single  1.514  0.020  1.514
 CAI  C5A  O5A   single  1.416  0.020  1.416
 CAI  C5A  HC5A  single  0.970  0.020  1.090
 CAI  C6A  H6A1  single  0.970  0.020  1.090
 CAI  C6A  H6A2  single  0.970  0.020  1.090
 CAI  C6A  H6A3  single  0.970  0.020  1.090
 CAI  C7A  N3A   single  1.444  0.020  1.444
 CAI  C7A  H7A1  single  0.970  0.020  1.090
 CAI  C7A  H7A2  single  0.970  0.020  1.090
 CAI  C7A  H7A3  single  0.970  0.020  1.090
 CAI  O2A  HO2A  single  0.850  0.020  0.980
 CAI  N3A  C8A   single  1.442  0.020  1.442
 CAI  O4   C19   single  1.413  0.020  1.413
 CAI  C1B  C2B   single  1.521  0.020  1.521
 CAI  C1B  O1B   single  1.406  0.020  1.406
 CAI  C1B  O5B   single  1.395  0.020  1.395
 CAI  C1B  HC1B  single  0.970  0.020  1.090
 CAI  C2B  C3B   single  1.533  0.020  1.533
 CAI  C2B  H2B1  single  0.970  0.020  1.090
 CAI  C2B  H2B2  single  0.970  0.020  1.090
 CAI  C3B  C4B   single  1.536  0.020  1.536
 CAI  C3B  C7B   single  1.522  0.020  1.522
 CAI  C3B  O3B   single  1.414  0.020  1.414
 CAI  C4B  C5B   single  1.530  0.020  1.530
 CAI  C4B  O4B   single  1.427  0.020  1.427
 CAI  C4B  HC4B  single  0.970  0.020  1.090
 CAI  C5B  C6B   single  1.515  0.020  1.515
 CAI  C5B  O5B   single  1.424  0.020  1.424
 CAI  C5B  HC5B  single  0.970  0.020  1.090
 CAI  C6B  H6B1  single  0.970  0.020  1.090
 CAI  C6B  H6B2  single  0.970  0.020  1.090
 CAI  C6B  H6B3  single  0.970  0.020  1.090
 CAI  C7B  H7B1  single  0.970  0.020  1.090
 CAI  C7B  H7B2  single  0.970  0.020  1.090
 CAI  C7B  H7B3  single  0.970  0.020  1.090
 CAI  O3B  HO3B  single  0.850  0.020  0.980
 CAI  O4B  C1C   single  1.332  0.020  1.332
 CAI  C1C  C2C   single  1.506  0.020  1.506
 CAI  C1C  O1C   double  1.205  0.020  1.205
 CAI  C2C  C3C   single  1.527  0.020  1.527
 CAI  C2C  H2C1  single  0.970  0.020  1.090
 CAI  C2C  H2C2  single  0.970  0.020  1.090
 CAI  C3C  C4C   single  1.525  0.020  1.525
 CAI  C3C  C5C   single  1.526  0.020  1.526
 CAI  C3C  HC3C  single  0.970  0.020  1.090
 CAI  C4C  H4C1  single  0.970  0.020  1.090
 CAI  C4C  H4C2  single  0.970  0.020  1.090
 CAI  C4C  H4C3  single  0.970  0.020  1.090
 CAI  C5C  H5C1  single  0.970  0.020  1.090
 CAI  C5C  H5C2  single  0.970  0.020  1.090
 CAI  C5C  H5C3  single  0.970  0.020  1.090
 CAI  C17  C18   single  1.497  0.020  1.497
 CAI  C17  O3    single  1.337  0.020  1.337
 CAI  C17  O17   double  1.203  0.020  1.203
 CAI  C18  H181  single  0.970  0.020  1.090
 CAI  C18  H182  single  0.970  0.020  1.090
 CAI  C18  H183  single  0.970  0.020  1.090
 CAI  C19  H191  single  0.970  0.020  1.090
 CAI  C19  H192  single  0.970  0.020  1.090
 CAI  C19  H193  single  0.970  0.020  1.090
 CAI  C8A  H8A1  single  0.970  0.020  1.090
 CAI  C8A  H8A2  single  0.970  0.020  1.090
 CAI  C8A  H8A3  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CAI  H202  C20  H201  105.04  3.000
 CAI  H202  C20  C6    108.76  3.000
 CAI  H201  C20  C6    109.85  3.000
 CAI  H202  C20  C21   106.60  3.000
 CAI  H201  C20  C21   108.02  3.000
 CAI  C6    C20  C21   117.80  3.000
 CAI  H21   C21  O21   119.41  3.000
 CAI  H21   C21  C20   116.85  3.000
 CAI  O21   C21  C20   123.72  3.000
 CAI  O15   C1   O1    124.24  3.000
 CAI  O15   C1   C2    112.22  3.000
 CAI  O1    C1   C2    123.54  3.000
 CAI  H22   C2   H21A  107.92  3.000
 CAI  H22   C2   C3    109.77  3.000
 CAI  H21A  C2   C3    108.60  3.000
 CAI  H22   C2   C1    108.60  3.000
 CAI  H21A  C2   C1    110.52  3.000
 CAI  C3    C2   C1    111.37  3.000
 CAI  H3    C3   O3    110.05  3.000
 CAI  H3    C3   C4    108.50  3.000
 CAI  O3    C3   C4    107.19  3.000
 CAI  H3    C3   C2    109.01  3.000
 CAI  O3    C3   C2    109.67  3.000
 CAI  C4    C3   C2    112.39  3.000
 CAI  H4    C4   O4    109.56  3.000
 CAI  H4    C4   C5    110.22  3.000
 CAI  O4    C4   C5    113.18  3.000
 CAI  H4    C4   C3    105.81  3.000
 CAI  O4    C4   C3    107.53  3.000
 CAI  C5    C4   C3    110.25  3.000
 CAI  H5    C5   O1A   108.90  3.000
 CAI  H5    C5   C6    103.95  3.000
 CAI  O1A   C5   C6    111.14  3.000
 CAI  H5    C5   C4    107.35  3.000
 CAI  O1A   C5   C4    109.33  3.000
 CAI  C6    C5   C4    115.81  3.000
 CAI  H6    C6   C7    107.04  3.000
 CAI  H6    C6   C5    104.19  3.000
 CAI  C7    C6   C5    108.27  3.000
 CAI  H6    C6   C20   104.91  3.000
 CAI  C7    C6   C20   115.53  3.000
 CAI  C5    C6   C20   115.87  3.000
 CAI  H72   C7   H71   105.64  3.000
 CAI  H72   C7   C8    109.27  3.000
 CAI  H71   C7   C8    106.61  3.000
 CAI  H72   C7   C6    110.81  3.000
 CAI  H71   C7   C6    106.35  3.000
 CAI  C8    C7   C6    117.41  3.000
 CAI  H8    C8   C22   108.74  3.000
 CAI  H8    C8   C9    106.85  3.000
 CAI  C22   C8   C9    109.31  3.000
 CAI  H8    C8   C7    109.06  3.000
 CAI  C22   C8   C7    114.79  3.000
 CAI  C9    C8   C7    107.79  3.000
 CAI  O9    C9   C10   121.93  3.000
 CAI  O9    C9   C8    122.24  3.000
 CAI  C10   C9   C8    115.80  3.000
 CAI  H10   C10  C11   119.66  3.000
 CAI  H10   C10  C9    117.91  3.000
 CAI  C11   C10  C9    122.25  3.000
 CAI  H11   C11  C12   117.05  3.000
 CAI  H11   C11  C10   120.35  3.000
 CAI  C12   C11  C10   122.53  3.000
 CAI  H12   C12  O12   115.16  3.000
 CAI  H12   C12  C13   117.56  3.000
 CAI  O12   C12  C13    58.52  3.000
 CAI  H12   C12  C11   115.93  3.000
 CAI  O12   C12  C11   115.91  3.000
 CAI  C13   C12  C11   120.95  3.000
 CAI  H13   C13  O12   114.37  3.000
 CAI  H13   C13  C14   115.30  3.000
 CAI  O12   C13  C14   115.83  3.000
 CAI  H13   C13  C12   117.81  3.000
 CAI  O12   C13  C12    59.09  3.000
 CAI  C14   C13  C12   121.88  3.000
 CAI  H142  C14  H141  106.82  3.000
 CAI  H142  C14  C15   107.10  3.000
 CAI  H141  C14  C15   110.22  3.000
 CAI  H142  C14  C13   107.99  3.000
 CAI  H141  C14  C13   110.53  3.000
 CAI  C15   C14  C13   113.85  3.000
 CAI  H15   C15  O15   108.92  3.000
 CAI  H15   C15  C16   109.88  3.000
 CAI  O15   C15  C16   110.35  3.000
 CAI  H15   C15  C14   109.51  3.000
 CAI  O15   C15  C14   106.74  3.000
 CAI  C16   C15  C14   111.37  3.000
 CAI  H163  C16  H162  107.93  3.000
 CAI  H163  C16  H161  108.67  3.000
 CAI  H162  C16  H161  107.50  3.000
 CAI  H163  C16  C15   110.98  3.000
 CAI  H162  C16  C15   109.56  3.000
 CAI  H161  C16  C15   112.05  3.000
 CAI  H223  C22  H222  107.61  3.000
 CAI  H223  C22  H221  107.94  3.000
 CAI  H222  C22  H221  106.97  3.000
 CAI  H223  C22  C8    112.02  3.000
 CAI  H222  C22  C8    111.25  3.000
 CAI  H221  C22  C8    110.84  3.000
 CAI  C13   O12  C12    62.39  3.000
 CAI  C15   O15  C1    118.97  3.000
 CAI  HC1A  C1A  O5A   109.72  3.000
 CAI  HC1A  C1A  O1A   110.79  3.000
 CAI  O5A   C1A  O1A   107.45  3.000
 CAI  HC1A  C1A  C2A   108.96  3.000
 CAI  O5A   C1A  C2A   110.86  3.000
 CAI  O1A   C1A  C2A   109.05  3.000
 CAI  HC2A  C2A  O2A   111.37  3.000
 CAI  HC2A  C2A  C3A   109.27  3.000
 CAI  O2A   C2A  C3A   108.40  3.000
 CAI  HC2A  C2A  C1A   107.37  3.000
 CAI  O2A   C2A  C1A   110.78  3.000
 CAI  C3A   C2A  C1A   109.63  3.000
 CAI  HC3A  C3A  N3A   106.89  3.000
 CAI  HC3A  C3A  C4A   106.39  3.000
 CAI  N3A   C3A  C4A   111.36  3.000
 CAI  HC3A  C3A  C2A   106.85  3.000
 CAI  N3A   C3A  C2A   115.42  3.000
 CAI  C4A   C3A  C2A   109.43  3.000
 CAI  HC4A  C4A  O1B   110.61  3.000
 CAI  HC4A  C4A  C5A   108.70  3.000
 CAI  O1B   C4A  C5A   108.49  3.000
 CAI  HC4A  C4A  C3A   110.00  3.000
 CAI  O1B   C4A  C3A   108.69  3.000
 CAI  C5A   C4A  C3A   110.34  3.000
 CAI  HC5A  C5A  O5A   109.52  3.000
 CAI  HC5A  C5A  C6A   108.74  3.000
 CAI  O5A   C5A  C6A   107.35  3.000
 CAI  HC5A  C5A  C4A   107.60  3.000
 CAI  O5A   C5A  C4A   109.72  3.000
 CAI  C6A   C5A  C4A   113.86  3.000
 CAI  H6A3  C6A  H6A2  108.38  3.000
 CAI  H6A3  C6A  H6A1  108.31  3.000
 CAI  H6A2  C6A  H6A1  107.08  3.000
 CAI  H6A3  C6A  C5A   111.65  3.000
 CAI  H6A2  C6A  C5A   111.07  3.000
 CAI  H6A1  C6A  C5A   110.19  3.000
 CAI  C1A   O1A  C5    118.59  3.000
 CAI  HO2A  O2A  C2A   108.80  3.000
 CAI  C8A   N3A  C7A   112.46  3.000
 CAI  C8A   N3A  C3A   116.13  3.000
 CAI  C7A   N3A  C3A   116.31  3.000
 CAI  C5A   O5A  C1A   112.66  3.000
 CAI  C19   O4   C4    115.15  3.000
 CAI  HC1B  C1B  O5B   104.75  3.000
 CAI  HC1B  C1B  O1B   110.19  3.000
 CAI  O5B   C1B  O1B   112.51  3.000
 CAI  HC1B  C1B  C2B   110.28  3.000
 CAI  O5B   C1B  C2B   111.86  3.000
 CAI  O1B   C1B  C2B   107.28  3.000
 CAI  H2B2  C2B  H2B1  106.91  3.000
 CAI  H2B2  C2B  C3B   110.46  3.000
 CAI  H2B1  C2B  C3B   109.03  3.000
 CAI  H2B2  C2B  C1B   110.09  3.000
 CAI  H2B1  C2B  C1B   107.81  3.000
 CAI  C3B   C2B  C1B   112.35  3.000
 CAI  O3B   C3B  C7B   106.93  3.000
 CAI  O3B   C3B  C4B   110.80  3.000
 CAI  C7B   C3B  C4B   111.19  3.000
 CAI  O3B   C3B  C2B   112.20  3.000
 CAI  C7B   C3B  C2B   110.02  3.000
 CAI  C4B   C3B  C2B   105.78  3.000
 CAI  HC4B  C4B  O4B   110.54  3.000
 CAI  HC4B  C4B  C5B   108.86  3.000
 CAI  O4B   C4B  C5B   107.05  3.000
 CAI  HC4B  C4B  C3B   108.75  3.000
 CAI  O4B   C4B  C3B   109.69  3.000
 CAI  C5B   C4B  C3B   111.96  3.000
 CAI  HC5B  C5B  O5B   109.21  3.000
 CAI  HC5B  C5B  C6B   109.56  3.000
 CAI  O5B   C5B  C6B   107.04  3.000
 CAI  HC5B  C5B  C4B   109.91  3.000
 CAI  O5B   C5B  C4B   109.19  3.000
 CAI  C6B   C5B  C4B   111.87  3.000
 CAI  H6B3  C6B  H6B2  108.06  3.000
 CAI  H6B3  C6B  H6B1  108.41  3.000
 CAI  H6B2  C6B  H6B1  107.27  3.000
 CAI  H6B3  C6B  C5B   111.46  3.000
 CAI  H6B2  C6B  C5B   110.56  3.000
 CAI  H6B1  C6B  C5B   110.93  3.000
 CAI  H7B3  C7B  H7B2  108.10  3.000
 CAI  H7B3  C7B  H7B1  108.01  3.000
 CAI  H7B2  C7B  H7B1  107.55  3.000
 CAI  H7B3  C7B  C3B   111.15  3.000
 CAI  H7B2  C7B  C3B   111.72  3.000
 CAI  H7B1  C7B  C3B   110.17  3.000
 CAI  C1B   O1B  C4A   117.78  3.000
 CAI  HO3B  O3B  C3B   108.94  3.000
 CAI  C1C   O4B  C4B   120.48  3.000
 CAI  C5B   O5B  C1B   116.14  3.000
 CAI  O1C   C1C  C2C   124.77  3.000
 CAI  O1C   C1C  O4B   124.03  3.000
 CAI  C2C   C1C  O4B   111.18  3.000
 CAI  H2C2  C2C  H2C1  105.74  3.000
 CAI  H2C2  C2C  C3C   110.44  3.000
 CAI  H2C1  C2C  C3C   109.71  3.000
 CAI  H2C2  C2C  C1C   109.83  3.000
 CAI  H2C1  C2C  C1C   106.60  3.000
 CAI  C3C   C2C  C1C   114.12  3.000
 CAI  HC3C  C3C  C5C   108.65  3.000
 CAI  HC3C  C3C  C4C   108.12  3.000
 CAI  C5C   C3C  C4C   110.44  3.000
 CAI  HC3C  C3C  C2C   108.27  3.000
 CAI  C5C   C3C  C2C   111.61  3.000
 CAI  C4C   C3C  C2C   109.66  3.000
 CAI  H4C3  C4C  H4C2  107.74  3.000
 CAI  H4C3  C4C  H4C1  107.71  3.000
 CAI  H4C2  C4C  H4C1  107.59  3.000
 CAI  H4C3  C4C  C3C   111.67  3.000
 CAI  H4C2  C4C  C3C   110.95  3.000
 CAI  H4C1  C4C  C3C   111.01  3.000
 CAI  H5C3  C5C  H5C2  107.42  3.000
 CAI  H5C3  C5C  H5C1  107.45  3.000
 CAI  H5C2  C5C  H5C1  107.83  3.000
 CAI  H5C3  C5C  C3C   110.78  3.000
 CAI  H5C2  C5C  C3C   112.38  3.000
 CAI  H5C1  C5C  C3C   110.78  3.000
 CAI  H183  C18  H182  108.28  3.000
 CAI  H183  C18  H181  107.55  3.000
 CAI  H182  C18  H181  110.10  3.000
 CAI  H183  C18  C17   108.96  3.000
 CAI  H182  C18  C17   110.57  3.000
 CAI  H181  C18  C17   111.28  3.000
 CAI  H193  C19  H192  108.87  3.000
 CAI  H193  C19  H191  108.27  3.000
 CAI  H192  C19  H191  108.30  3.000
 CAI  H193  C19  O4    112.74  3.000
 CAI  H192  C19  O4    111.30  3.000
 CAI  H191  C19  O4    107.22  3.000
 CAI  C17   O3   C3    120.27  3.000
 CAI  H8A3  C8A  H8A2  107.24  3.000
 CAI  H8A3  C8A  H8A1  108.10  3.000
 CAI  H8A2  C8A  H8A1  106.84  3.000
 CAI  H8A3  C8A  N3A   114.09  3.000
 CAI  H8A2  C8A  N3A   109.12  3.000
 CAI  H8A1  C8A  N3A   111.15  3.000
 CAI  H7A3  C7A  H7A2  107.88  3.000
 CAI  H7A3  C7A  H7A1  107.59  3.000
 CAI  H7A2  C7A  H7A1  107.25  3.000
 CAI  H7A3  C7A  N3A   114.57  3.000
 CAI  H7A2  C7A  N3A   110.10  3.000
 CAI  H7A1  C7A  N3A   109.18  3.000
 CAI  O17   C17  O3    123.68  3.000
 CAI  O17   C17  C18   125.64  3.000
 CAI  O3    C17  C18   110.68  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CAI  Var_01  C12   C11  C10  C9   -173.81   0.0  0
 CAI  Var_02  O15   C1   C2   C3    107.89  30.0  1
 CAI  Var_03  C11   C10  C9   C8    152.22  30.0  1
 CAI  Var_04  C13   C12  C11  C10   141.77  30.0  1
 CAI  Var_05  C14   C13  C12  C11  -153.65  30.0  1
 CAI  Var_06  C15   C14  C13  C12   105.83  30.0  1
 CAI  Var_07  H10   C10  C11  C12     1.09   0.0  0
 CAI  Var_08  C6    C20  C21  O21   145.31  30.0  3
 CAI  Var_09  C18   C17  O3   C3    177.37  30.0  3
 CAI  Var_10  C2C   C1C  O4B  C4B   179.92  30.0  3
 CAI  Var_11  H191  C19  O4   C4   -178.65  30.0  3
 CAI  Var_12  H7A1  C7A  N3A  C3A  -161.13  30.0  3
 CAI  Var_13  H8A1  C8A  N3A  C3A    49.73  30.0  3
 CAI  Var_14  C3C   C2C  C1C  O4B   156.48  30.0  3
 CAI  Var_15  C4C   C3C  C2C  C1C   171.11  30.0  3
 CAI  Var_16  H4C1  C4C  C3C  C2C    61.99  30.0  3
 CAI  Var_17  H5C1  C5C  C3C  C2C   -61.94  30.0  3
 CAI  Var_18  H181  C18  C17  O3     37.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CAI  chir_01  C3   C2   C4   O3   positiv
 CAI  chir_02  C4   O4   C5   C3   positiv
 CAI  chir_03  C5   O1A  C4   C6   positiv
 CAI  chir_04  C6   C20  C5   C7   positiv
 CAI  chir_05  C8   C22  C9   C7   negativ
 CAI  chir_08  C15  C14  C16  O15  negativ
 CAI  chir_09  C1A  C2A  O1A  O5A  positiv
 CAI  chir_10  C2A  O2A  C1A  C3A  negativ
 CAI  chir_11  C3A  N3A  C4A  C2A  negativ
 CAI  chir_12  C4A  O1B  C5A  C3A  positiv
 CAI  chir_13  C5A  O5A  C4A  C6A  negativ
 CAI  chir_14  C1B  O1B  O5B  C2B  positiv
 CAI  chir_15  C3B  C2B  C4B  C7B  negativ
 CAI  chir_16  C4B  O4B  C5B  C3B  negativ
 CAI  chir_17  C5B  O5B  C4B  C6B  positiv
 CAI  chir_18  C12  C11  C13  O12  both
 CAI  chir_19  C13  O12  C12  C14  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CAI  plan-1  C8   0.020
 CAI  plan-1  C9   0.020
 CAI  plan-1  C10  0.020
 CAI  plan-1  O9   0.020
 CAI  plan-2  C20  0.020
 CAI  plan-2  C21  0.020
 CAI  plan-2  O21  0.020
 CAI  plan-2  H21  0.020
 CAI  plan-3  C1   0.020
 CAI  plan-3  C2   0.020
 CAI  plan-3  O15  0.020
 CAI  plan-3  O1   0.020
 CAI  plan-4  C9   0.020
 CAI  plan-4  C10  0.020
 CAI  plan-4  C11  0.020
 CAI  plan-4  C12  0.020
 CAI  plan-4  H10  0.020
 CAI  plan-4  H11  0.020
 CAI  plan-5  O4B  0.020
 CAI  plan-5  C1C  0.020
 CAI  plan-5  C2C  0.020
 CAI  plan-5  O1C  0.020
 CAI  plan-6  C18  0.020
 CAI  plan-6  O3   0.020
 CAI  plan-6  O17  0.020
 CAI  plan-6  C17  0.020

