# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 05:30:12 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5ccccc45
#
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
 1BG  1BG  (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide  ligand  83  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1BG
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
 1BG  N2   N  NH1   0  -0.593   6.6336  -1.1933   1.8451
 1BG  C1   C  CH3   0  -0.529   7.3055  -2.3160   2.4694
 1BG  C3   C  CH1   0  -0.185   5.1924  -1.3243   1.8312
 1BG  C5   C  CH3   0  -0.660   4.6034  -1.1050   3.2267
 1BG  C6   C  C     0   0.532   4.5887  -0.2873   0.8902
 1BG  O7   O  O     0  -0.484   5.1461   0.7661   0.6259
 1BG  N8   N  NH1   0  -0.628   3.3808  -0.6362   0.4109
 1BG  C9   C  CH1   0  -0.241   2.5192   0.2470  -0.3303
 1BG  C17  C  C     0   0.605   1.2233   0.4447   0.4562
 1BG  O18  O  O     0  -0.488   0.8619  -0.4108   1.2523
 1BG  C11  C  CH1   0  -0.232   2.2171  -0.2846  -1.7466
 1BG  C16  C  CH2   0  -0.436   1.5050  -1.6381  -1.7466
 1BG  C15  C  CH2   0  -0.431   1.2215  -2.1119  -3.1689
 1BG  C14  C  CH2   0  -0.429   2.4937  -2.1706  -4.0061
 1BG  C13  C  CH2   0  -0.433   3.2077  -0.8238  -4.0051
 1BG  C12  C  CH2   0  -0.414   3.4939  -0.3464  -2.5846
 1BG  N19  N  NT    0  -0.468   0.4927   1.5641   0.2317
 1BG  C20  C  CH2   0  -0.297   0.7664   2.5181  -0.8392
 1BG  C21  C  CH1   0  -0.059   0.2518   3.8884  -0.4631
 1BG  C23  C  CH2   0  -0.457   0.2850   4.9329  -1.5746
 1BG  C24  C  CH2   0  -0.463  -0.9449   5.8224  -1.2819
 1BG  C25  C  CH2   0  -0.281  -1.6067   5.1770  -0.0580
 1BG  N26  N  NT    0  -0.428  -1.1546   3.8017  -0.1277
 1BG  C27  C  CH2   0  -0.280  -1.3309   3.0138   1.0581
 1BG  C28  C  CH1   0  -0.258  -0.8348   1.5878   0.8201
 1BG  C30  C  C     0   0.571  -1.7934   0.7607  -0.0448
 1BG  O31  O  O     0  -0.470  -1.5154   0.4167  -1.1812
 1BG  N32  N  NH1   0  -0.638  -2.9386   0.4317   0.5766
 1BG  C33  C  CH1   0  -0.128  -3.9557  -0.4300   0.0146
 1BG  C34  C  CH2   0  -0.440  -5.3183   0.2512   0.0327
 1BG  C35  C  CH2   0  -0.455  -6.3898  -0.7229  -0.4283
 1BG  C36  C  CH2   0  -0.497  -6.5091  -1.8720   0.5609
 1BG  C37  C  CR6   0   0.070  -5.1739  -2.4627   0.9382
 1BG  C38  C  CR16  0  -0.300  -5.1364  -3.7135   1.5562
 1BG  C39  C  CR16  0  -0.257  -3.9407  -4.2943   1.9416
 1BG  C40  C  CR16  0  -0.258  -2.7482  -3.6204   1.7068
 1BG  C41  C  CR16  0  -0.295  -2.7711  -2.3790   1.0962
 1BG  C42  C  CR6   0   0.071  -3.9737  -1.7839   0.7090
 1BG  H4   H  HNH1  0   0.349   6.9695  -1.1063   0.8951
 1BG  H1   H  HCH3  0   0.196   6.9844  -3.2963   2.0894
 1BG  H2   H  HCH3  0   0.238   8.3787  -2.2284   2.3042
 1BG  H3   H  HCH3  0   0.226   7.1459  -2.3165   3.5483
 1BG  H6   H  HCH1  0   0.225   4.8758  -2.3236   1.4855
 1BG  H7   H  HCH3  0   0.246   4.9897  -1.8387   3.9335
 1BG  H8   H  HCH3  0   0.232   4.8559  -0.1108   3.5975
 1BG  H9   H  HCH3  0   0.234   3.5178  -1.2048   3.2170
 1BG  H10  H  HNH1  0   0.398   2.9849  -1.5107   0.7183
 1BG  H11  H  HCH1  0   0.282   3.0564   1.1914  -0.4254
 1BG  H12  H  HCH1  0   0.246   1.5435   0.4355  -2.2238
 1BG  H21  H  HCH2  0   0.207   2.1271  -2.3849  -1.2402
 1BG  H22  H  HCH2  0   0.245   0.5662  -1.5775  -1.1934
 1BG  H19  H  HCH2  0   0.228   0.7387  -3.0918  -3.1410
 1BG  H20  H  HCH2  0   0.211   0.5068  -1.4268  -3.6382
 1BG  H17  H  HCH2  0   0.208   3.1618  -2.9347  -3.5939
 1BG  H18  H  HCH2  0   0.226   2.2625  -2.4773  -5.0291
 1BG  H15  H  HCH2  0   0.227   4.1406  -0.8867  -4.5706
 1BG  H16  H  HCH2  0   0.210   2.5838  -0.0835  -4.5179
 1BG  H13  H  HCH2  0   0.227   3.9710   0.6378  -2.6082
 1BG  H14  H  HCH2  0   0.216   4.2069  -1.0282  -2.1092
 1BG  H23  H  HCH2  0   0.264   1.8370   2.5793  -1.0216
 1BG  H24  H  HCH2  0   0.243   0.2832   2.2005  -1.7663
 1BG  H25  H  HCH1  0   0.211   0.8300   4.2572   0.4057
 1BG  H26  H  HCH2  0   0.241   1.2203   5.4913  -1.5691
 1BG  H27  H  HCH2  0   0.234   0.1962   4.4564  -2.5531
 1BG  H28  H  HCH2  0   0.237  -0.6703   6.8572  -1.0829
 1BG  H29  H  HCH2  0   0.239  -1.6260   5.8262  -2.1325
 1BG  H30  H  HCH2  0   0.197  -1.2616   5.6686   0.8666
 1BG  H31  H  HCH2  0   0.238  -2.6965   5.2363  -0.0740
 1BG  H33  H  HCH2  0   0.220  -0.7782   3.4346   1.9155
 1BG  H34  H  HCH2  0   0.254  -2.3840   2.9848   1.3447
 1BG  H35  H  HCH1  0   0.300  -0.7755   1.1074   1.7974
 1BG  H36  H  HNH1  0   0.398  -3.0554   0.6952   1.5436
 1BG  H37  H  HCH1  0   0.269  -3.6769  -0.5948  -1.0292
 1BG  H38  H  HCH2  0   0.227  -5.5482   0.6019   1.0450
 1BG  H39  H  HCH2  0   0.247  -5.2816   1.1318  -0.6115
 1BG  H40  H  HCH2  0   0.244  -7.3509  -0.2164  -0.5295
 1BG  H41  H  HCH2  0   0.227  -6.1309  -1.1075  -1.4198
 1BG  H42  H  HCH2  0   0.245  -7.0033  -1.5130   1.4704
 1BG  H43  H  HCH2  0   0.250  -7.1542  -2.6584   0.1621
 1BG  H44  H  HCR6  0   0.245  -6.0692  -4.2366   1.7343
 1BG  H45  H  HCR6  0   0.251  -3.9368  -5.2654   2.4200
 1BG  H46  H  HCR6  0   0.252  -1.8033  -4.0615   1.9969
 1BG  H47  H  HCR6  0   0.247  -1.8338  -1.8614   0.9287

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
 1BG  C24  C25  single    1.534  0.020  1.534
 1BG  C24  C23  single    1.546  0.020  1.546
 1BG  C25  N26  single    1.449  0.020  1.449
 1BG  C23  C21  single    1.526  0.020  1.526
 1BG  N26  C21  single    1.448  0.020  1.448
 1BG  N26  C27  single    1.435  0.020  1.435
 1BG  C21  C20  single    1.511  0.020  1.511
 1BG  C35  C34  single    1.520  0.020  1.520
 1BG  C35  C36  single    1.521  0.020  1.521
 1BG  C27  C28  single    1.528  0.020  1.528
 1BG  C34  C33  single    1.523  0.020  1.523
 1BG  C36  C37  single    1.508  0.020  1.508
 1BG  C20  N19  single    1.460  0.020  1.460
 1BG  C28  C30  single    1.533  0.020  1.533
 1BG  C28  N19  single    1.452  0.020  1.452
 1BG  C30  N32  single    1.344  0.020  1.344
 1BG  C30  O31  double    1.219  0.020  1.219
 1BG  N32  C33  single    1.447  0.020  1.447
 1BG  N19  C17  single    1.355  0.020  1.355
 1BG  C33  C42  single    1.522  0.020  1.522
 1BG  C37  C42  aromatic  1.398  0.020  1.398
 1BG  C37  C38  aromatic  1.396  0.020  1.396
 1BG  C42  C41  aromatic  1.396  0.020  1.396
 1BG  C38  C39  aromatic  1.384  0.020  1.384
 1BG  C17  C9   single    1.529  0.020  1.529
 1BG  C17  O18  double    1.223  0.020  1.223
 1BG  C9   C11  single    1.543  0.020  1.543
 1BG  C9   N8   single    1.439  0.020  1.439
 1BG  C11  C12  single    1.528  0.020  1.528
 1BG  C11  C16  single    1.529  0.020  1.529
 1BG  C41  C40  aromatic  1.384  0.020  1.384
 1BG  C39  C40  aromatic  1.390  0.020  1.390
 1BG  C12  C13  single    1.526  0.020  1.526
 1BG  C13  C14  single    1.524  0.020  1.524
 1BG  C16  C15  single    1.526  0.020  1.526
 1BG  C15  C14  single    1.524  0.020  1.524
 1BG  O7   C6   double    1.221  0.020  1.221
 1BG  N8   C6   single    1.346  0.020  1.346
 1BG  C6   C3   single    1.525  0.020  1.525
 1BG  C3   C5   single    1.531  0.020  1.531
 1BG  C3   N2   single    1.447  0.020  1.447
 1BG  N2   C1   single    1.450  0.020  1.450
 1BG  C1   H1   single    0.970  0.020  1.090
 1BG  C1   H2   single    0.970  0.020  1.090
 1BG  C1   H3   single    0.970  0.020  1.090
 1BG  N2   H4   single    0.890  0.020  1.040
 1BG  C3   H6   single    0.970  0.020  1.090
 1BG  C5   H7   single    0.970  0.020  1.090
 1BG  C5   H8   single    0.970  0.020  1.090
 1BG  C5   H9   single    0.970  0.020  1.090
 1BG  N8   H10  single    0.860  0.020  1.020
 1BG  C9   H11  single    0.970  0.020  1.090
 1BG  C11  H12  single    0.970  0.020  1.090
 1BG  C12  H13  single    0.970  0.020  1.090
 1BG  C12  H14  single    0.970  0.020  1.090
 1BG  C13  H15  single    0.970  0.020  1.090
 1BG  C13  H16  single    0.970  0.020  1.090
 1BG  C14  H17  single    0.970  0.020  1.090
 1BG  C14  H18  single    0.970  0.020  1.090
 1BG  C15  H19  single    0.970  0.020  1.090
 1BG  C15  H20  single    0.970  0.020  1.090
 1BG  C16  H21  single    0.970  0.020  1.090
 1BG  C16  H22  single    0.970  0.020  1.090
 1BG  C20  H23  single    0.970  0.020  1.090
 1BG  C20  H24  single    0.970  0.020  1.090
 1BG  C21  H25  single    0.970  0.020  1.090
 1BG  C23  H26  single    0.970  0.020  1.090
 1BG  C23  H27  single    0.970  0.020  1.090
 1BG  C24  H28  single    0.970  0.020  1.090
 1BG  C24  H29  single    0.970  0.020  1.090
 1BG  C25  H30  single    0.970  0.020  1.090
 1BG  C25  H31  single    0.970  0.020  1.090
 1BG  C27  H33  single    0.970  0.020  1.090
 1BG  C27  H34  single    0.970  0.020  1.090
 1BG  C28  H35  single    0.970  0.020  1.090
 1BG  N32  H36  single    0.860  0.020  1.020
 1BG  C33  H37  single    0.970  0.020  1.090
 1BG  C34  H38  single    0.970  0.020  1.090
 1BG  C34  H39  single    0.970  0.020  1.090
 1BG  C35  H40  single    0.970  0.020  1.090
 1BG  C35  H41  single    0.970  0.020  1.090
 1BG  C36  H42  single    0.970  0.020  1.090
 1BG  C36  H43  single    0.970  0.020  1.090
 1BG  C38  H44  single    0.930  0.020  1.080
 1BG  C39  H45  single    0.930  0.020  1.080
 1BG  C40  H46  single    0.930  0.020  1.080
 1BG  C41  H47  single    0.930  0.020  1.080

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
 1BG  H4   N2   C3   109.24  3.000
 1BG  H4   N2   C1   108.49  3.000
 1BG  C3   N2   C1   113.30  3.000
 1BG  H3   C1   H2   107.12  3.000
 1BG  H3   C1   H1   107.39  3.000
 1BG  H2   C1   H1   107.88  3.000
 1BG  H3   C1   N2   111.01  3.000
 1BG  H2   C1   N2   109.20  3.000
 1BG  H1   C1   N2   113.97  3.000
 1BG  H6   C3   C6   107.99  3.000
 1BG  H6   C3   C5   107.75  3.000
 1BG  C6   C3   C5   108.23  3.000
 1BG  H6   C3   N2   111.75  3.000
 1BG  C5   C3   N2   111.20  3.000
 1BG  C6   C3   N2   109.79  3.000
 1BG  H9   C5   H8   108.48  3.000
 1BG  H9   C5   H7   107.29  3.000
 1BG  H8   C5   H7   108.13  3.000
 1BG  H9   C5   C3   111.22  3.000
 1BG  H8   C5   C3   110.58  3.000
 1BG  H7   C5   C3   111.01  3.000
 1BG  N8   C6   O7   123.81  3.000
 1BG  N8   C6   C3   113.51  3.000
 1BG  O7   C6   C3   122.66  3.000
 1BG  H10  N8   C9   117.02  3.000
 1BG  H10  N8   C6   117.96  3.000
 1BG  C9   N8   C6   124.18  3.000
 1BG  H11  C9   C11  108.35  3.000
 1BG  H11  C9   C17  110.51  3.000
 1BG  C11  C9   C17  110.55  3.000
 1BG  H11  C9   N8   106.34  3.000
 1BG  C11  C9   N8   112.24  3.000
 1BG  C17  C9   N8   108.77  3.000
 1BG  N19  C17  O18  121.75  3.000
 1BG  O18  C17  C9   119.66  3.000
 1BG  N19  C17  C9   118.59  3.000
 1BG  H12  C11  C12  107.54  3.000
 1BG  H12  C11  C16  107.18  3.000
 1BG  C12  C11  C16  110.68  3.000
 1BG  H12  C11  C9   107.08  3.000
 1BG  C16  C11  C9   113.34  3.000
 1BG  C12  C11  C9   110.72  3.000
 1BG  H22  C16  H21  106.97  3.000
 1BG  H22  C16  C15  109.27  3.000
 1BG  H21  C16  C15  108.94  3.000
 1BG  H22  C16  C11  110.57  3.000
 1BG  H21  C16  C11  109.80  3.000
 1BG  C15  C16  C11  111.18  3.000
 1BG  H20  C15  H19  106.46  3.000
 1BG  H20  C15  C14  109.47  3.000
 1BG  H19  C15  C14  110.39  3.000
 1BG  H20  C15  C16  109.05  3.000
 1BG  H19  C15  C16  109.68  3.000
 1BG  C14  C15  C16  111.65  3.000
 1BG  H18  C14  H17  106.59  3.000
 1BG  H18  C14  C13  110.35  3.000
 1BG  H17  C14  C13  109.29  3.000
 1BG  H18  C14  C15  110.39  3.000
 1BG  H17  C14  C15  109.23  3.000
 1BG  C13  C14  C15  110.89  3.000
 1BG  H16  C13  H15  106.43  3.000
 1BG  H16  C13  C12  109.34  3.000
 1BG  H15  C13  C12  109.86  3.000
 1BG  H16  C13  C14  109.27  3.000
 1BG  H15  C13  C14  110.40  3.000
 1BG  C12  C13  C14  111.40  3.000
 1BG  H14  C12  H13  106.59  3.000
 1BG  H14  C12  C13  109.37  3.000
 1BG  H13  C12  C13  110.08  3.000
 1BG  H14  C12  C11  109.33  3.000
 1BG  H13  C12  C11  109.86  3.000
 1BG  C13  C12  C11  111.50  3.000
 1BG  C28  N19  C20  117.25  3.000
 1BG  C28  N19  C17  116.05  3.000
 1BG  C20  N19  C17  124.05  3.000
 1BG  H24  C20  H23  108.02  3.000
 1BG  H24  C20  C21  108.91  3.000
 1BG  H23  C20  C21  109.01  3.000
 1BG  H24  C20  N19  110.46  3.000
 1BG  H23  C20  N19  110.14  3.000
 1BG  C21  C20  N19  110.25  3.000
 1BG  H25  C21  N26  110.21  3.000
 1BG  H25  C21  C23  109.41  3.000
 1BG  N26  C21  C23  103.35  3.000
 1BG  H25  C21  C20  108.63  3.000
 1BG  N26  C21  C20  109.51  3.000
 1BG  C23  C21  C20  115.60  3.000
 1BG  H27  C23  H26  107.33  3.000
 1BG  H27  C23  C24  110.86  3.000
 1BG  H26  C23  C24  112.78  3.000
 1BG  H27  C23  C21  110.63  3.000
 1BG  H26  C23  C21  111.47  3.000
 1BG  C24  C23  C21  103.81  3.000
 1BG  H29  C24  H28  107.27  3.000
 1BG  H29  C24  C25  110.78  3.000
 1BG  H28  C24  C25  111.28  3.000
 1BG  H29  C24  C23  110.58  3.000
 1BG  H28  C24  C23  112.38  3.000
 1BG  C25  C24  C23  104.61  3.000
 1BG  H31  C25  H30  107.49  3.000
 1BG  H31  C25  N26  111.24  3.000
 1BG  H30  C25  N26  111.46  3.000
 1BG  H31  C25  C24  113.35  3.000
 1BG  H30  C25  C24  110.28  3.000
 1BG  N26  C25  C24  103.08  3.000
 1BG  C27  N26  C25  116.30  3.000
 1BG  C27  N26  C21  110.10  3.000
 1BG  C25  N26  C21  104.91  3.000
 1BG  H34  C27  H33  106.82  3.000
 1BG  H34  C27  C28  109.22  3.000
 1BG  H33  C27  C28  108.32  3.000
 1BG  H34  C27  N26  110.49  3.000
 1BG  H33  C27  N26  111.79  3.000
 1BG  C28  C27  N26  110.11  3.000
 1BG  H35  C28  C30  107.57  3.000
 1BG  H35  C28  C27  106.80  3.000
 1BG  C30  C28  C27  112.84  3.000
 1BG  H35  C28  N19  107.82  3.000
 1BG  C30  C28  N19  109.52  3.000
 1BG  C27  C28  N19  112.03  3.000
 1BG  N32  C30  O31  123.79  3.000
 1BG  O31  C30  C28  122.37  3.000
 1BG  N32  C30  C28  113.83  3.000
 1BG  H36  N32  C33  116.52  3.000
 1BG  H36  N32  C30  118.55  3.000
 1BG  C33  N32  C30  124.42  3.000
 1BG  H37  C33  C42  107.74  3.000
 1BG  H37  C33  C34  107.87  3.000
 1BG  C42  C33  C34  112.44  3.000
 1BG  H37  C33  N32  106.35  3.000
 1BG  C42  C33  N32  111.16  3.000
 1BG  C34  C33  N32  110.97  3.000
 1BG  H39  C34  H38  107.09  3.000
 1BG  H39  C34  C35  111.21  3.000
 1BG  H38  C34  C35  109.72  3.000
 1BG  H39  C34  C33  108.88  3.000
 1BG  H38  C34  C33  109.98  3.000
 1BG  C35  C34  C33  109.90  3.000
 1BG  H41  C35  H40  106.70  3.000
 1BG  H41  C35  C36  110.02  3.000
 1BG  H40  C35  C36  110.00  3.000
 1BG  H41  C35  C34  109.46  3.000
 1BG  H40  C35  C34  110.59  3.000
 1BG  C36  C35  C34  110.02  3.000
 1BG  H43  C36  H42  105.82  3.000
 1BG  H43  C36  C37  109.41  3.000
 1BG  H42  C36  C37  108.66  3.000
 1BG  H43  C36  C35  110.66  3.000
 1BG  H42  C36  C35  109.13  3.000
 1BG  C37  C36  C35  112.90  3.000
 1BG  C42  C37  C38  119.00  3.000
 1BG  C38  C37  C36  119.05  3.000
 1BG  C42  C37  C36  121.94  3.000
 1BG  H44  C38  C39  119.68  3.000
 1BG  H44  C38  C37  118.82  3.000
 1BG  C39  C38  C37  121.50  3.000
 1BG  H45  C39  C40  120.43  3.000
 1BG  H45  C39  C38  120.17  3.000
 1BG  C40  C39  C38  119.39  3.000
 1BG  H46  C40  C41  119.89  3.000
 1BG  H46  C40  C39  120.41  3.000
 1BG  C41  C40  C39  119.70  3.000
 1BG  H47  C41  C42  119.89  3.000
 1BG  H47  C41  C40  118.84  3.000
 1BG  C42  C41  C40  121.26  3.000
 1BG  C41  C42  C37  119.14  3.000
 1BG  C41  C42  C33  119.70  3.000
 1BG  C37  C42  C33  121.14  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
 1BG  CONST_01  C40  C41  C42  C37    0.00   0.0  0
 1BG  CONST_02  C40  C39  C38  C37    0.00   0.0  0
 1BG  CONST_03  C41  C42  C37  C38    0.00   0.0  0
 1BG  CONST_04  C41  C40  C39  C38    0.00   0.0  0
 1BG  CONST_05  C42  C37  C38  C39    0.00   0.0  0
 1BG  CONST_06  C42  C41  C40  C39    0.00   0.0  0
 1BG  CONST_07  H47  C41  C42  C33    0.00   0.0  0
 1BG  CONST_08  H44  C38  C37  C36    0.00   0.0  0
 1BG  CONST_09  H45  C39  C38  C37  180.00   0.0  0
 1BG  CONST_10  H46  C40  C39  C38  180.00   0.0  0
 1BG  CONST_11  C20  N19  C17  C9     0.00   0.0  0
 1BG  CONST_12  C28  N19  C17  C9   180.00   0.0  0
 1BG  CONST_13  C20  N19  C17  O18  180.00   0.0  0
 1BG  CONST_14  C28  N19  C17  O18    0.00   0.0  0
 1BG  CONST_15  C33  N32  C30  C28  180.00   0.0  0
 1BG  CONST_16  C33  N32  C30  O31    0.00   0.0  0
 1BG  CONST_17  H36  N32  C30  C28    0.00   0.0  0
 1BG  CONST_18  C9   N8   C6   C3   180.00   0.0  0
 1BG  CONST_19  C9   N8   C6   O7     0.00   0.0  0
 1BG  CONST_20  H10  N8   C6   C3     0.00   0.0  0
 1BG  Var_01    C14  C13  C12  C11  -55.65  30.0  1
 1BG  Var_02    C14  C15  C16  C11   55.74  30.0  1
 1BG  Var_03    C13  C14  C15  C16  -55.36  30.0  1
 1BG  Var_04    C12  C13  C14  C15   55.16  30.0  1
 1BG  Var_05    C25  C24  C23  C21   -2.09  30.0  1
 1BG  Var_06    C24  C25  N26  C21   43.11  30.0  1
 1BG  Var_07    C28  C27  N26  C21  -62.04  30.0  1
 1BG  Var_08    C28  N19  C20  C21   45.44  30.0  1
 1BG  Var_09    N26  C25  C24  C23  -24.10  30.0  1
 1BG  Var_10    C36  C35  C34  C33   64.78  30.0  1
 1BG  Var_11    C37  C36  C35  C34  -47.71  30.0  1
 1BG  Var_12    C42  C37  C36  C35   17.18  30.0  1
 1BG  Var_13    H1   C1   N2   C3    50.34  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
 1BG  chir_01  C3   C6   C5   N2   positiv
 1BG  chir_02  C9   N8   C17  C11  positiv
 1BG  chir_03  C11  C16  C12  C9   positiv
 1BG  chir_04  C21  N26  C23  C20  positiv
 1BG  chir_05  C28  N19  C27  C30  negativ
 1BG  chir_06  C33  N32  C34  C42  positiv

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
 1BG  plan-1  C3   0.020
 1BG  plan-1  C6   0.020
 1BG  plan-1  O7   0.020
 1BG  plan-1  N8   0.020
 1BG  plan-1  C9   0.020
 1BG  plan-1  H10  0.020
 1BG  plan-2  C33  0.020
 1BG  plan-2  C36  0.020
 1BG  plan-2  C37  0.020
 1BG  plan-2  C38  0.020
 1BG  plan-2  C39  0.020
 1BG  plan-2  C40  0.020
 1BG  plan-2  C41  0.020
 1BG  plan-2  C42  0.020
 1BG  plan-2  H44  0.020
 1BG  plan-2  H45  0.020
 1BG  plan-2  H46  0.020
 1BG  plan-2  H47  0.020
 1BG  plan-3  C9   0.020
 1BG  plan-3  C17  0.020
 1BG  plan-3  O18  0.020
 1BG  plan-3  N19  0.020
 1BG  plan-3  C20  0.020
 1BG  plan-3  C28  0.020
 1BG  plan-4  C28  0.020
 1BG  plan-4  C30  0.020
 1BG  plan-4  O31  0.020
 1BG  plan-4  N32  0.020
 1BG  plan-4  C33  0.020
 1BG  plan-4  H36  0.020

