# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 18:20:22 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
#
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
 BAV  BAV  (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione  ligand  84  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BAV
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
 BAV  N1    N  NT    0  -0.466  -3.6552  -2.6269   0.8888
 BAV  C2    C  CH1   0  -0.212  -2.6904  -3.2953   0.0021
 BAV  C4    C  C     0   0.539  -1.4051  -2.5347  -0.3583
 BAV  N5    N  NH1   0  -0.657  -1.4931  -1.2083  -0.4778
 BAV  C7    C  CH1   0  -0.061  -0.4822  -0.3619  -1.0932
 BAV  C9    C  CH2   0  -0.496  -1.1478   0.9591  -1.5022
 BAV  C12   C  CH1   0  -0.247  -1.5647   2.0011  -0.4471
 BAV  C14   C  CH2   0  -0.418  -2.4411   3.0393  -1.1658
 BAV  C17   C  CH2   0  -0.446  -2.8878   4.2526  -0.3307
 BAV  C20   C  CH2   0  -0.436  -4.4017   4.4411  -0.1658
 BAV  C23   C  CH2   0  -0.426  -5.1026   3.4833   0.8089
 BAV  C26   C  CH2   0  -0.445  -5.6579   2.1850   0.2182
 BAV  C29   C  CH2   0  -0.435  -5.9201   1.1315   1.2900
 BAV  C32   C  CH2   0  -0.424  -6.5426  -0.1780   0.7728
 BAV  C35   C  CH2   0  -0.594  -5.7892  -1.4252   1.2264
 BAV  C38   C  C     0   0.590  -4.5326  -1.7057   0.4227
 BAV  O39   O  O     0  -0.512  -4.3461  -1.1417  -0.6531
 BAV  C40   C  CH3   0  -0.719  -2.2873   1.4383   0.7722
 BAV  C44   C  CH1   0   0.003   0.8203  -0.2582  -0.2793
 BAV  O46   O  OH1   0  -0.660   0.6501   0.0607   1.0844
 BAV  C48   C  CH2   0  -0.294   1.8052   0.6855  -0.9583
 BAV  N51   N  NH1   0  -0.595   3.1295   0.5555  -0.3853
 BAV  C53   C  CH2   0  -0.317   4.0830   1.4724  -0.9791
 BAV  C56   C  CR6   0   0.110   5.4602   1.2957  -0.3974
 BAV  C57   C  CR16  0  -0.376   6.0372   0.0281  -0.3210
 BAV  C59   C  CR6   0   0.193   7.3165  -0.1652   0.1864
 BAV  C60   C  CR16  0  -0.330   8.0292   0.9494   0.6330
 BAV  C62   C  CR16  0  -0.224   7.4681   2.2145   0.5690
 BAV  C64   C  CR16  0  -0.339   6.1867   2.3886   0.0574
 BAV  C66   C  CH1   0  -0.325   7.9226  -1.5493   0.2268
 BAV  C68   C  CH3   0  -0.642   9.0826  -1.6670  -0.7629
 BAV  C72   C  CH3   0  -0.647   8.3592  -1.9451   1.6363
 BAV  O76   O  O     0  -0.505  -0.3845  -3.1779  -0.5726
 BAV  C77   C  CH3   0  -0.667  -3.3136  -3.8634  -1.2760
 BAV  C81   C  CH3   0  -0.542  -3.8008  -3.2433   2.1992
 BAV  H2    H  HCH1  0   0.282  -2.3406  -4.1530   0.5759
 BAV  HN5   H  HNH1  0   0.434  -2.4336  -0.8377  -0.4763
 BAV  H7    H  HCH1  0   0.250  -0.1743  -0.8373  -2.0335
 BAV  H9    H  HCH2  0   0.254  -0.4870   1.4573  -2.2158
 BAV  H9A   H  HCH2  0   0.238  -2.0340   0.6854  -2.0867
 BAV  H12   H  HCH1  0   0.213  -0.6593   2.5173  -0.1005
 BAV  H14   H  HCH2  0   0.229  -1.8979   3.3866  -2.0495
 BAV  H14A  H  HCH2  0   0.221  -3.3190   2.5171  -1.5569
 BAV  H17   H  HCH2  0   0.218  -2.4351   4.2153   0.6650
 BAV  H17A  H  HCH2  0   0.228  -2.4899   5.1598  -0.7910
 BAV  H20   H  HCH2  0   0.221  -4.5624   5.4626   0.1892
 BAV  H20A  H  HCH2  0   0.213  -4.8860   4.3956  -1.1475
 BAV  H23   H  HCH2  0   0.210  -4.4146   3.2505   1.6277
 BAV  H23A  H  HCH2  0   0.222  -5.9362   4.0107   1.2824
 BAV  H26   H  HCH2  0   0.221  -6.5857   2.4057  -0.3203
 BAV  H26A  H  HCH2  0   0.221  -4.9818   1.7609  -0.5266
 BAV  H29   H  HCH2  0   0.218  -4.9712   0.9128   1.7912
 BAV  H29A  H  HCH2  0   0.224  -6.5598   1.5607   2.0670
 BAV  H32   H  HCH2  0   0.235  -7.5701  -0.2642   1.1305
 BAV  H32A  H  HCH2  0   0.232  -6.6082  -0.1646  -0.3163
 BAV  H35   H  HCH2  0   0.263  -5.5755  -1.3459   2.2931
 BAV  H35A  H  HCH2  0   0.281  -6.4218  -2.3152   1.1281
 BAV  H40   H  HCH3  0   0.241  -1.7157   0.6747   1.2939
 BAV  H40A  H  HCH3  0   0.236  -2.4952   2.2285   1.4936
 BAV  H40B  H  HCH3  0   0.232  -3.2436   1.0011   0.4910
 BAV  H44   H  HCH1  0   0.239   1.2716  -1.2526  -0.2770
 BAV  HO46  H  HOH1  0   0.450   0.4313   0.9941   1.1692
 BAV  H48   H  HCH2  0   0.234   1.8647   0.4325  -2.0219
 BAV  H48A  H  HCH2  0   0.200   1.4253   1.7217  -0.9105
 BAV  HN51  H  HNH1  0   0.341   3.0797   0.7371   0.6102
 BAV  H53   H  HCH2  0   0.236   4.1183   1.2681  -2.0547
 BAV  H53A  H  HCH2  0   0.213   3.7832   2.5274  -0.8832
 BAV  H57   H  HCR6  0   0.236   5.4711  -0.8292  -0.6693
 BAV  H60   H  HCR6  0   0.243   9.0296   0.8322   1.0338
 BAV  H62   H  HCR6  0   0.249   8.0279   3.0723   0.9203
 BAV  H64   H  HCR6  0   0.245   5.7531   3.3809   0.0115
 BAV  H66   H  HCH1  0   0.237   7.1448  -2.2522  -0.0877
 BAV  H68   H  HCH3  0   0.219   9.8994  -0.9918  -0.4999
 BAV  H68A  H  HCH3  0   0.228   9.4835  -2.6821  -0.7704
 BAV  H68B  H  HCH3  0   0.230   8.7634  -1.4254  -1.7775
 BAV  H72   H  HCH3  0   0.231   7.5335  -1.8694   2.3444
 BAV  H72A  H  HCH3  0   0.230   8.7203  -2.9747   1.6493
 BAV  H72B  H  HCH3  0   0.218   9.1700  -1.3109   1.9993
 BAV  H77   H  HCH3  0   0.245  -3.5790  -3.0908  -1.9923
 BAV  H77A  H  HCH3  0   0.247  -2.6043  -4.5405  -1.7501
 BAV  H77B  H  HCH3  0   0.246  -4.2079  -4.4362  -1.0308
 BAV  H81   H  HCH3  0   0.265  -2.8250  -3.5752   2.5458
 BAV  H81A  H  HCH3  0   0.258  -4.1716  -2.5360   2.9344
 BAV  H81B  H  HCH3  0   0.246  -4.4712  -4.1060   2.1793

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
 BAV  N1   C2    single    1.471  0.020  1.471
 BAV  N1   C38   single    1.355  0.020  1.355
 BAV  N1   C81   single    1.455  0.020  1.455
 BAV  C2   C4    single    1.536  0.020  1.536
 BAV  C2   C77   single    1.531  0.020  1.531
 BAV  C4   N5    single    1.335  0.020  1.335
 BAV  C4   O76   double    1.225  0.020  1.225
 BAV  N5   C7    single    1.455  0.020  1.455
 BAV  C7   C9    single    1.535  0.020  1.535
 BAV  C7   C44   single    1.539  0.020  1.539
 BAV  C9   C12   single    1.540  0.020  1.540
 BAV  C12  C14   single    1.537  0.020  1.537
 BAV  C12  C40   single    1.525  0.020  1.525
 BAV  C14  C17   single    1.539  0.020  1.539
 BAV  C17  C20   single    1.534  0.020  1.534
 BAV  C20  C23   single    1.536  0.020  1.536
 BAV  C23  C26   single    1.531  0.020  1.531
 BAV  C26  C29   single    1.526  0.020  1.526
 BAV  C29  C32   single    1.539  0.020  1.539
 BAV  C32  C35   single    1.526  0.020  1.526
 BAV  C35  C38   single    1.518  0.020  1.518
 BAV  C38  O39   double    1.229  0.020  1.229
 BAV  C44  O46   single    1.411  0.020  1.411
 BAV  C44  C48   single    1.524  0.020  1.524
 BAV  C48  N51   single    1.449  0.020  1.449
 BAV  N51  C53   single    1.450  0.020  1.450
 BAV  C53  C56   single    1.505  0.020  1.505
 BAV  C56  C57   aromatic  1.395  0.020  1.395
 BAV  C56  C64   aromatic  1.389  0.020  1.389
 BAV  C57  C59   aromatic  1.390  0.020  1.390
 BAV  C59  C60   aromatic  1.396  0.020  1.396
 BAV  C59  C66   single    1.512  0.020  1.512
 BAV  C60  C62   aromatic  1.385  0.020  1.385
 BAV  C62  C64   aromatic  1.391  0.020  1.391
 BAV  C66  C68   single    1.529  0.020  1.529
 BAV  C66  C72   single    1.528  0.020  1.528
 BAV  C2   H2    single    0.970  0.020  1.090
 BAV  N5   HN5   single    0.890  0.020  1.040
 BAV  C7   H7    single    0.970  0.020  1.090
 BAV  C9   H9    single    0.970  0.020  1.090
 BAV  C9   H9A   single    0.970  0.020  1.090
 BAV  C12  H12   single    0.970  0.020  1.090
 BAV  C14  H14   single    0.970  0.020  1.090
 BAV  C14  H14A  single    0.970  0.020  1.090
 BAV  C17  H17   single    0.970  0.020  1.090
 BAV  C17  H17A  single    0.970  0.020  1.090
 BAV  C20  H20   single    0.970  0.020  1.090
 BAV  C20  H20A  single    0.970  0.020  1.090
 BAV  C23  H23   single    0.970  0.020  1.090
 BAV  C23  H23A  single    0.970  0.020  1.090
 BAV  C26  H26   single    0.970  0.020  1.090
 BAV  C26  H26A  single    0.970  0.020  1.090
 BAV  C29  H29   single    0.970  0.020  1.090
 BAV  C29  H29A  single    0.970  0.020  1.090
 BAV  C32  H32   single    0.970  0.020  1.090
 BAV  C32  H32A  single    0.970  0.020  1.090
 BAV  C35  H35   single    0.970  0.020  1.090
 BAV  C35  H35A  single    0.970  0.020  1.090
 BAV  C40  H40   single    0.970  0.020  1.090
 BAV  C40  H40A  single    0.970  0.020  1.090
 BAV  C40  H40B  single    0.970  0.020  1.090
 BAV  C44  H44   single    0.970  0.020  1.090
 BAV  O46  HO46  single    0.850  0.020  0.980
 BAV  C48  H48   single    0.970  0.020  1.090
 BAV  C48  H48A  single    0.970  0.020  1.090
 BAV  N51  HN51  single    0.890  0.020  1.040
 BAV  C53  H53   single    0.970  0.020  1.090
 BAV  C53  H53A  single    0.970  0.020  1.090
 BAV  C57  H57   single    0.930  0.020  1.080
 BAV  C60  H60   single    0.930  0.020  1.080
 BAV  C62  H62   single    0.930  0.020  1.080
 BAV  C64  H64   single    0.930  0.020  1.080
 BAV  C66  H66   single    0.970  0.020  1.090
 BAV  C68  H68   single    0.970  0.020  1.090
 BAV  C68  H68A  single    0.970  0.020  1.090
 BAV  C68  H68B  single    0.970  0.020  1.090
 BAV  C72  H72   single    0.970  0.020  1.090
 BAV  C72  H72A  single    0.970  0.020  1.090
 BAV  C72  H72B  single    0.970  0.020  1.090
 BAV  C77  H77   single    0.970  0.020  1.090
 BAV  C77  H77A  single    0.970  0.020  1.090
 BAV  C77  H77B  single    0.970  0.020  1.090
 BAV  C81  H81   single    0.970  0.020  1.090
 BAV  C81  H81A  single    0.970  0.020  1.090
 BAV  C81  H81B  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
 BAV  C81   N1   C38   122.20  3.000
 BAV  C81   N1   C2    114.57  3.000
 BAV  C38   N1   C2    121.76  3.000
 BAV  H2    C2   C77   106.15  3.000
 BAV  H2    C2   C4    104.16  3.000
 BAV  C77   C2   C4    109.16  3.000
 BAV  H2    C2   N1    104.53  3.000
 BAV  C77   C2   N1    113.88  3.000
 BAV  C4    C2   N1    117.72  3.000
 BAV  O76   C4   N5    124.13  3.000
 BAV  O76   C4   C2    118.55  3.000
 BAV  N5    C4   C2    117.25  3.000
 BAV  HN5   N5   C7    115.71  3.000
 BAV  HN5   N5   C4    115.19  3.000
 BAV  C7    N5   C4    124.76  3.000
 BAV  H7    C7   C44   104.17  3.000
 BAV  H7    C7   C9    105.43  3.000
 BAV  C44   C7   C9    116.74  3.000
 BAV  H7    C7   N5    107.77  3.000
 BAV  C44   C7   N5    113.80  3.000
 BAV  C9    C7   N5    108.18  3.000
 BAV  H9A   C9   H9    104.74  3.000
 BAV  H9A   C9   C12   108.38  3.000
 BAV  H9    C9   C12   107.61  3.000
 BAV  H9A   C9   C7    106.13  3.000
 BAV  H9    C9   C7    107.71  3.000
 BAV  C12   C9   C7    121.14  3.000
 BAV  H12   C12  C40   108.16  3.000
 BAV  H12   C12  C14   107.47  3.000
 BAV  C40   C12  C14   110.67  3.000
 BAV  H12   C12  C9    108.12  3.000
 BAV  C40   C12  C9    115.23  3.000
 BAV  C14   C12  C9    106.92  3.000
 BAV  H14A  C14  H14   105.14  3.000
 BAV  H14A  C14  C17   109.72  3.000
 BAV  H14   C14  C17   109.40  3.000
 BAV  H14A  C14  C12   107.60  3.000
 BAV  H14   C14  C12   108.00  3.000
 BAV  C17   C14  C12   116.38  3.000
 BAV  H17A  C17  H17   105.12  3.000
 BAV  H17A  C17  C20   107.62  3.000
 BAV  H17   C17  C20   108.33  3.000
 BAV  H17A  C17  C14   108.69  3.000
 BAV  H17   C17  C14   110.29  3.000
 BAV  C20   C17  C14   116.20  3.000
 BAV  H20A  C20  H20   105.35  3.000
 BAV  H20A  C20  C23   109.94  3.000
 BAV  H20   C20  C23   108.03  3.000
 BAV  H20A  C20  C17   109.55  3.000
 BAV  H20   C20  C17   107.14  3.000
 BAV  C23   C20  C17   116.23  3.000
 BAV  H23A  C23  H23   104.94  3.000
 BAV  H23A  C23  C26   107.43  3.000
 BAV  H23   C23  C26   109.65  3.000
 BAV  H23A  C23  C20   108.77  3.000
 BAV  H23   C23  C20   108.70  3.000
 BAV  C26   C23  C20   116.72  3.000
 BAV  H26A  C26  H26   105.51  3.000
 BAV  H26A  C26  C29   108.51  3.000
 BAV  H26   C26  C29   109.82  3.000
 BAV  H26A  C26  C23   111.61  3.000
 BAV  H26   C26  C23   109.03  3.000
 BAV  C29   C26  C23   112.15  3.000
 BAV  H29A  C29  H29   105.06  3.000
 BAV  H29A  C29  C32   109.62  3.000
 BAV  H29   C29  C32   109.53  3.000
 BAV  H29A  C29  C26   109.18  3.000
 BAV  H29   C29  C26   108.09  3.000
 BAV  C32   C29  C26   114.89  3.000
 BAV  H32A  C32  H32   105.75  3.000
 BAV  H32A  C32  C35   109.66  3.000
 BAV  H32   C32  C35   107.63  3.000
 BAV  H32A  C32  C29   110.44  3.000
 BAV  H32   C32  C29   109.74  3.000
 BAV  C35   C32  C29   113.31  3.000
 BAV  H35A  C35  H35   105.05  3.000
 BAV  H35A  C35  C38   106.27  3.000
 BAV  H35   C35  C38   111.66  3.000
 BAV  H35A  C35  C32   110.61  3.000
 BAV  H35   C35  C32   109.15  3.000
 BAV  C38   C35  C32   113.73  3.000
 BAV  O39   C38  C35   120.29  3.000
 BAV  O39   C38  N1    120.99  3.000
 BAV  C35   C38  N1    118.66  3.000
 BAV  H40B  C40  H40A  107.13  3.000
 BAV  H40B  C40  H40   107.68  3.000
 BAV  H40A  C40  H40   106.97  3.000
 BAV  H40B  C40  C12   110.98  3.000
 BAV  H40A  C40  C12   110.61  3.000
 BAV  H40   C40  C12   113.19  3.000
 BAV  H44   C44  C48   107.33  3.000
 BAV  H44   C44  O46   104.70  3.000
 BAV  C48   C44  O46   111.63  3.000
 BAV  H44   C44  C7    106.82  3.000
 BAV  C48   C44  C7    110.67  3.000
 BAV  O46   C44  C7    115.10  3.000
 BAV  HO46  O46  C44   109.38  3.000
 BAV  H48A  C48  H48   106.11  3.000
 BAV  H48A  C48  N51   112.42  3.000
 BAV  H48   C48  N51   108.28  3.000
 BAV  H48A  C48  C44   109.85  3.000
 BAV  H48   C48  C44   108.96  3.000
 BAV  N51   C48  C44   111.04  3.000
 BAV  HN51  N51  C53   108.74  3.000
 BAV  HN51  N51  C48   109.12  3.000
 BAV  C53   N51  C48   112.48  3.000
 BAV  H53A  C53  H53   105.85  3.000
 BAV  H53A  C53  C56   109.15  3.000
 BAV  H53   C53  C56   109.15  3.000
 BAV  H53A  C53  N51   113.03  3.000
 BAV  H53   C53  N51   107.78  3.000
 BAV  C56   C53  N51   111.66  3.000
 BAV  C64   C56  C57   118.74  3.000
 BAV  C64   C56  C53   120.84  3.000
 BAV  C57   C56  C53   120.42  3.000
 BAV  H57   C57  C59   119.18  3.000
 BAV  H57   C57  C56   119.00  3.000
 BAV  C59   C57  C56   121.82  3.000
 BAV  C66   C59  C60   121.18  3.000
 BAV  C66   C59  C57   120.42  3.000
 BAV  C60   C59  C57   118.39  3.000
 BAV  H60   C60  C62   119.31  3.000
 BAV  H60   C60  C59   120.20  3.000
 BAV  C62   C60  C59   120.49  3.000
 BAV  H62   C62  C64   119.77  3.000
 BAV  H62   C62  C60   119.93  3.000
 BAV  C64   C62  C60   120.30  3.000
 BAV  H64   C64  C62   119.92  3.000
 BAV  H64   C64  C56   119.82  3.000
 BAV  C62   C64  C56   120.26  3.000
 BAV  H66   C66  C72   107.56  3.000
 BAV  H66   C66  C68   107.68  3.000
 BAV  C72   C66  C68   111.12  3.000
 BAV  H66   C66  C59   107.18  3.000
 BAV  C72   C66  C59   112.12  3.000
 BAV  C68   C66  C59   110.94  3.000
 BAV  H68B  C68  H68A  107.88  3.000
 BAV  H68B  C68  H68   107.81  3.000
 BAV  H68A  C68  H68   107.58  3.000
 BAV  H68B  C68  C66   111.29  3.000
 BAV  H68A  C68  C66   110.77  3.000
 BAV  H68   C68  C66   111.35  3.000
 BAV  H72B  C72  H72A  107.37  3.000
 BAV  H72B  C72  H72   107.83  3.000
 BAV  H72A  C72  H72   107.96  3.000
 BAV  H72B  C72  C66   111.63  3.000
 BAV  H72A  C72  C66   110.49  3.000
 BAV  H72   C72  C66   111.39  3.000
 BAV  H77B  C77  H77A  107.79  3.000
 BAV  H77B  C77  H77   108.76  3.000
 BAV  H77A  C77  H77   108.31  3.000
 BAV  H77B  C77  C2    109.95  3.000
 BAV  H77A  C77  C2    109.20  3.000
 BAV  H77   C77  C2    112.70  3.000
 BAV  H81B  C81  H81A  108.49  3.000
 BAV  H81B  C81  H81   108.38  3.000
 BAV  H81A  C81  H81   106.83  3.000
 BAV  H81B  C81  N1    112.29  3.000
 BAV  H81A  C81  N1    111.59  3.000
 BAV  H81   C81  N1    109.06  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
 BAV  CONST_01  C60  C59  C57  C56     0.00   0.0  0
 BAV  CONST_02  C60  C62  C64  C56     0.00   0.0  0
 BAV  CONST_03  C62  C64  C56  C57     0.00   0.0  0
 BAV  CONST_04  C62  C60  C59  C57     0.00   0.0  0
 BAV  CONST_05  C64  C56  C57  C59     0.00   0.0  0
 BAV  CONST_06  C64  C62  C60  C59     0.00   0.0  0
 BAV  CONST_08  C7   N5   C4   C2    180.00   0.0  0
 BAV  CONST_09  C59  C57  C56  C53   180.00   0.0  0
 BAV  CONST_10  C62  C64  C56  C53   180.00   0.0  0
 BAV  CONST_11  C66  C59  C57  C56   180.00   0.0  0
 BAV  CONST_12  C66  C59  C60  C62   180.00   0.0  0
 BAV  CONST_14  O76  C4   N5   C7      0.00   0.0  0
 BAV  CONST_15  C81  N1   C38  C35     0.00   0.0  0
 BAV  CONST_16  H62  C62  C64  C56   180.00   0.0  0
 BAV  CONST_17  H64  C64  C56  C57   180.00   0.0  0
 BAV  CONST_18  H60  C60  C59  C57   180.00   0.0  0
 BAV  CONST_19  H57  C57  C59  C60   180.00   0.0  0
 BAV  CONST_20  HN5  N5   C4   C2      0.00   0.0  0
 BAV  CONST_21  C81  N1   C38  O39   180.00   0.0  0
 BAV  Var_01    C32  C35  C38  N1    167.63  30.0  1
 BAV  Var_02    C20  C17  C14  C12  -119.77  30.0  1
 BAV  Var_03    C23  C20  C17  C14    74.88  30.0  1
 BAV  Var_04    C26  C23  C20  C17   -90.97  30.0  1
 BAV  Var_05    C29  C26  C23  C20   161.70  30.0  1
 BAV  Var_06    C32  C29  C26  C23   177.25  30.0  1
 BAV  Var_07    C35  C32  C29  C26   128.78  30.0  1
 BAV  Var_08    C38  C35  C32  C29   -79.10  30.0  1
 BAV  Var_09    C57  C56  C53  N51    50.29  30.0  2
 BAV  Var_10    C68  C66  C59  C57   111.24  30.0  2
 BAV  Var_11    H81  C81  N1   C2     38.70  30.0  3
 BAV  Var_12    C56  C53  N51  C48  -178.43  30.0  3
 BAV  Var_13    H68  C68  C66  C59    63.37  30.0  3
 BAV  Var_14    H72  C72  C66  C59    55.61  30.0  3
 BAV  Var_15    C53  N51  C48  C44  -178.08  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
 BAV  chir_01  C2   N1   C4   C77  positiv
 BAV  chir_02  C7   N5   C9   C44  negativ
 BAV  chir_03  C12  C9   C14  C40  negativ
 BAV  chir_04  C44  O46  C7   C48  negativ

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
 BAV  plan-1  C53  0.020
 BAV  plan-1  C56  0.020
 BAV  plan-1  C57  0.020
 BAV  plan-1  C59  0.020
 BAV  plan-1  C60  0.020
 BAV  plan-1  C62  0.020
 BAV  plan-1  C64  0.020
 BAV  plan-1  C66  0.020
 BAV  plan-1  H57  0.020
 BAV  plan-1  H60  0.020
 BAV  plan-1  H62  0.020
 BAV  plan-1  H64  0.020
 BAV  plan-2  C2   0.020
 BAV  plan-2  C4   0.020
 BAV  plan-2  N5   0.020
 BAV  plan-2  C7   0.020
 BAV  plan-2  O76  0.020
 BAV  plan-2  HN5  0.020
 BAV  plan-3  N1   0.020
 BAV  plan-3  C2   0.020
 BAV  plan-3  C35  0.020
 BAV  plan-3  C38  0.020
 BAV  plan-3  O39  0.020
 BAV  plan-3  C81  0.020

