# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:07:40 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12
#
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
 8BM  8BM  1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one  ligand  70  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_8BM
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
 8BM  C5   C  CH2   0  -0.266   0.5598  -4.4272   1.3943
 8BM  C6   C  CH2   0  -0.505  -0.9468  -4.1991   1.3572
 8BM  C7   C  CH1   0  -0.076  -1.0593  -2.7545   0.8838
 8BM  C8   C  CH2   0  -0.255   0.0191  -2.6927  -0.1994
 8BM  C10  C  CR6   0   0.584  -2.8212  -1.1384   0.3281
 8BM  C15  C  CR16  0  -0.290   0.8270   0.8392   0.7463
 8BM  C17  C  CR6   0   0.338   2.9495   1.8188   0.0693
 8BM  C21  C  CH2   0  -0.313   5.0823   2.9003  -0.3851
 8BM  C22  C  CH2   0  -0.277   6.5587   2.7168  -0.0854
 8BM  C24  C  CH3   0  -0.517   8.5043   1.3964  -0.5438
 8BM  C26  C  CH2   0  -0.315   4.8727   0.5266  -0.6526
 8BM  C1   C  CH3   0  -0.795   3.3425  -4.2296   0.8052
 8BM  O3   O  O     0  -0.502   2.7305  -2.5800  -0.8229
 8BM  N4   N  NT    0  -0.463   1.0687  -3.5259   0.3622
 8BM  N9   N  NH1   0  -0.680  -2.3874  -2.4166   0.4495
 8BM  N11  N  N     0  -0.533  -1.8707  -0.1926   0.3634
 8BM  C12  C  CR6   0   0.512  -2.2090   1.0829   0.2540
 8BM  N13  N  NH1   0  -0.762  -1.2719   2.0570   0.2785
 8BM  C14  C  CR6   0   0.324   0.1233   1.9354   0.2427
 8BM  C16  C  CR16  0  -0.304   2.2044   0.7865   0.6501
 8BM  C18  C  CR16  0  -0.345   2.2399   2.9300  -0.3923
 8BM  C19  C  CR16  0  -0.338   0.8562   2.9832  -0.3060
 8BM  N20  N  NT    0  -0.513   4.3435   1.7170   0.0026
 8BM  N23  N  NT    0  -0.412   7.0839   1.5474  -0.7575
 8BM  C25  C  CH2   0  -0.283   6.3489   0.3686  -0.3491
 8BM  C27  C  CR56  0  -0.066  -3.5688   1.4075   0.1031
 8BM  N28  N  N     0  -0.456  -4.2441   2.5921  -0.0462
 8BM  C29  C  CR15  0   0.094  -5.4902   2.2357  -0.1588
 8BM  N30  N  NR5   0  -0.501  -5.6808   0.8814  -0.0910
 8BM  C31  C  CH1   0  -0.132  -6.9421   0.1562  -0.2154
 8BM  C32  C  CH3   0  -0.657  -7.9661   0.6728   0.7843
 8BM  C33  C  CH3   0  -0.646  -7.4497   0.2053  -1.6498
 8BM  C34  C  CR56  0   0.497  -4.4457   0.3310   0.0717
 8BM  N35  N  N     0  -0.519  -4.1325  -0.9555   0.1799
 8BM  H1   H  HCH2  0   0.247   0.9688  -4.1662   2.3739
 8BM  H2   H  HCH2  0   0.256   0.8217  -5.4661   1.1896
 8BM  H3   H  HCH2  0   0.249  -1.4158  -4.8654   0.6280
 8BM  H4   H  HCH2  0   0.268  -1.4128  -4.3753   2.3261
 8BM  H5   H  HCH1  0   0.253  -0.7587  -2.0925   1.7042
 8BM  H6   H  HCH2  0   0.231  -0.3653  -3.1048  -1.1390
 8BM  H7   H  HCH2  0   0.264   0.3763  -1.6832  -0.3894
 8BM  H8   H  HCR6  0   0.285   0.3037   0.0230   1.2166
 8BM  H9   H  HCH2  0   0.249   4.7202   3.7589   0.1831
 8BM  H10  H  HCH2  0   0.207   4.9560   3.1345  -1.4538
 8BM  H11  H  HCH2  0   0.238   7.0975   3.6025  -0.4312
 8BM  H12  H  HCH2  0   0.191   6.6992   2.6569   1.0081
 8BM  H13  H  HCH3  0   0.191   8.7727   1.2511   0.5144
 8BM  H14  H  HCH3  0   0.233   8.8759   0.5356  -1.1018
 8BM  H15  H  HCH3  0   0.233   9.0328   2.2814  -0.9019
 8BM  H16  H  HCH2  0   0.259   4.3455  -0.3628  -0.3120
 8BM  H17  H  HCH2  0   0.209   4.7295   0.5898  -1.7422
 8BM  H18  H  HCH3  0   0.264   3.1673  -5.2908   0.6205
 8BM  H19  H  HCH3  0   0.265   4.3582  -3.9894   0.5022
 8BM  H20  H  HCH3  0   0.260   3.2534  -4.0745   1.8816
 8BM  H21  H  HNH1  0   0.391  -3.1033  -3.1221   0.5067
 8BM  H22  H  HNH1  0   0.411  -1.6276   2.9862   0.1092
 8BM  H23  H  HCR6  0   0.252   2.7098  -0.0793   1.0573
 8BM  H24  H  HCR6  0   0.267   2.7502   3.7667  -0.8487
 8BM  H25  H  HCR6  0   0.263   0.3417   3.8531  -0.6978
 8BM  H27  H  HCH2  0   0.192   6.4762   0.1599   0.7278
 8BM  H28  H  HCH2  0   0.238   6.7307  -0.4994  -0.8925
 8BM  H29  H  HCR5  0   0.287  -6.3168   2.9177  -0.2887
 8BM  H30  H  HCH1  0   0.267  -6.7011  -0.8775   0.0365
 8BM  H31  H  HCH3  0   0.229  -8.2877   1.6892   0.5506
 8BM  H32  H  HCH3  0   0.247  -8.8506   0.0366   0.7626
 8BM  H33  H  HCH3  0   0.246  -7.5681   0.6610   1.7988
 8BM  H34  H  HCH3  0   0.241  -8.3367  -0.4196  -1.7523
 8BM  H35  H  HCH3  0   0.229  -7.7203   1.2215  -1.9412
 8BM  H36  H  HCH3  0   0.243  -6.6957  -0.1624  -2.3456
 8BM  C2   C  C     0   0.516   2.3658  -3.3705   0.0403

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
 8BM  C33  C31  single    1.522  0.020  1.522
 8BM  C32  C31  single    1.522  0.020  1.522
 8BM  C31  N30  single    1.460  0.020  1.460
 8BM  N30  C29  aromatic  1.369  0.020  1.369
 8BM  N30  C34  aromatic  1.362  0.020  1.362
 8BM  N35  C34  aromatic  1.329  0.020  1.329
 8BM  N35  C10  aromatic  1.332  0.020  1.332
 8BM  C29  N28  aromatic  1.301  0.020  1.301
 8BM  C34  C27  aromatic  1.389  0.020  1.389
 8BM  N9   C10  single    1.355  0.020  1.355
 8BM  N9   C7   single    1.438  0.020  1.438
 8BM  C10  N11  aromatic  1.341  0.020  1.341
 8BM  N28  C27  aromatic  1.372  0.020  1.372
 8BM  O3   C2   double    1.226  0.020  1.226
 8BM  C27  C12  aromatic  1.406  0.020  1.406
 8BM  C8   N4   single    1.453  0.020  1.453
 8BM  C8   C7   single    1.530  0.020  1.530
 8BM  C2   N4   single    1.345  0.020  1.345
 8BM  C2   C1   single    1.509  0.020  1.509
 8BM  N4   C5   single    1.462  0.020  1.462
 8BM  C7   C6   single    1.524  0.020  1.524
 8BM  N11  C12  aromatic  1.324  0.020  1.324
 8BM  C12  N13  single    1.352  0.020  1.352
 8BM  C5   C6   single    1.524  0.020  1.524
 8BM  N13  C14  single    1.401  0.020  1.401
 8BM  C14  C19  aromatic  1.391  0.020  1.391
 8BM  C14  C15  aromatic  1.397  0.020  1.397
 8BM  C19  C18  aromatic  1.387  0.020  1.387
 8BM  C15  C16  aromatic  1.382  0.020  1.382
 8BM  C18  C17  aromatic  1.397  0.020  1.397
 8BM  C16  C17  aromatic  1.399  0.020  1.399
 8BM  C17  N20  single    1.399  0.020  1.399
 8BM  N20  C21  single    1.448  0.020  1.448
 8BM  N20  C26  single    1.458  0.020  1.458
 8BM  C21  C22  single    1.518  0.020  1.518
 8BM  C26  C25  single    1.515  0.020  1.515
 8BM  C22  N23  single    1.447  0.020  1.447
 8BM  C25  N23  single    1.448  0.020  1.448
 8BM  N23  C24  single    1.444  0.020  1.444
 8BM  C5   H1   single    0.970  0.020  1.090
 8BM  C5   H2   single    0.970  0.020  1.090
 8BM  C6   H3   single    0.970  0.020  1.090
 8BM  C6   H4   single    0.970  0.020  1.090
 8BM  C7   H5   single    0.970  0.020  1.090
 8BM  C8   H6   single    0.970  0.020  1.090
 8BM  C8   H7   single    0.970  0.020  1.090
 8BM  C15  H8   single    0.930  0.020  1.080
 8BM  C21  H9   single    0.970  0.020  1.090
 8BM  C21  H10  single    0.970  0.020  1.090
 8BM  C22  H11  single    0.970  0.020  1.090
 8BM  C22  H12  single    0.970  0.020  1.090
 8BM  C24  H13  single    0.970  0.020  1.090
 8BM  C24  H14  single    0.970  0.020  1.090
 8BM  C24  H15  single    0.970  0.020  1.090
 8BM  C26  H16  single    0.970  0.020  1.090
 8BM  C26  H17  single    0.970  0.020  1.090
 8BM  C1   H18  single    0.970  0.020  1.090
 8BM  C1   H19  single    0.970  0.020  1.090
 8BM  C1   H20  single    0.970  0.020  1.090
 8BM  N9   H21  single    0.860  0.020  1.020
 8BM  N13  H22  single    0.860  0.020  1.020
 8BM  C16  H23  single    0.930  0.020  1.080
 8BM  C18  H24  single    0.930  0.020  1.080
 8BM  C19  H25  single    0.930  0.020  1.080
 8BM  C25  H27  single    0.970  0.020  1.090
 8BM  C25  H28  single    0.970  0.020  1.090
 8BM  C29  H29  single    0.930  0.020  1.080
 8BM  C31  H30  single    0.970  0.020  1.090
 8BM  C32  H31  single    0.970  0.020  1.090
 8BM  C32  H32  single    0.970  0.020  1.090
 8BM  C32  H33  single    0.970  0.020  1.090
 8BM  C33  H34  single    0.970  0.020  1.090
 8BM  C33  H35  single    0.970  0.020  1.090
 8BM  C33  H36  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
 8BM  H2   C5   H1   107.80  3.000
 8BM  H2   C5   N4   111.79  3.000
 8BM  H1   C5   N4   110.81  3.000
 8BM  H2   C5   C6   112.04  3.000
 8BM  H1   C5   C6   110.85  3.000
 8BM  N4   C5   C6   103.58  3.000
 8BM  H4   C6   H3   108.12  3.000
 8BM  H4   C6   C7   113.45  3.000
 8BM  H3   C6   C7   109.80  3.000
 8BM  H4   C6   C5   112.15  3.000
 8BM  H3   C6   C5   110.43  3.000
 8BM  C7   C6   C5   102.85  3.000
 8BM  H5   C7   N9   109.72  3.000
 8BM  H5   C7   C8   108.19  3.000
 8BM  N9   C7   C8   115.33  3.000
 8BM  H5   C7   C6   108.64  3.000
 8BM  C8   C7   C6   101.90  3.000
 8BM  N9   C7   C6   112.63  3.000
 8BM  H7   C8   H6   108.34  3.000
 8BM  H7   C8   N4   111.26  3.000
 8BM  H6   C8   N4   111.67  3.000
 8BM  H7   C8   C7   113.12  3.000
 8BM  H6   C8   C7   110.16  3.000
 8BM  N4   C8   C7   102.26  3.000
 8BM  N35  C10  N11  127.13  3.000
 8BM  N11  C10  N9   115.84  3.000
 8BM  N35  C10  N9   117.03  3.000
 8BM  H8   C15  C16  119.05  3.000
 8BM  H8   C15  C14  120.48  3.000
 8BM  C16  C15  C14  120.47  3.000
 8BM  N20  C17  C18  123.24  3.000
 8BM  N20  C17  C16  119.77  3.000
 8BM  C18  C17  C16  116.97  3.000
 8BM  H10  C21  H9   107.45  3.000
 8BM  H10  C21  N20  112.03  3.000
 8BM  H9   C21  N20  109.53  3.000
 8BM  H10  C21  C22  109.20  3.000
 8BM  H9   C21  C22  108.36  3.000
 8BM  N20  C21  C22  110.16  3.000
 8BM  H12  C22  H11  107.13  3.000
 8BM  H12  C22  N23  111.70  3.000
 8BM  H11  C22  N23  109.21  3.000
 8BM  H12  C22  C21  109.02  3.000
 8BM  H11  C22  C21  108.61  3.000
 8BM  N23  C22  C21  111.04  3.000
 8BM  H15  C24  H14  107.89  3.000
 8BM  H15  C24  H13  107.71  3.000
 8BM  H14  C24  H13  107.71  3.000
 8BM  H15  C24  N23  110.06  3.000
 8BM  H14  C24  N23  109.98  3.000
 8BM  H13  C24  N23  113.30  3.000
 8BM  H17  C26  H16  107.07  3.000
 8BM  H17  C26  C25  109.33  3.000
 8BM  H16  C26  C25  108.90  3.000
 8BM  H17  C26  N20  110.53  3.000
 8BM  H16  C26  N20  110.53  3.000
 8BM  C25  C26  N20  110.40  3.000
 8BM  H20  C1   H19  108.66  3.000
 8BM  H20  C1   H18  106.98  3.000
 8BM  H19  C1   H18  108.53  3.000
 8BM  H20  C1   C2   111.48  3.000
 8BM  H19  C1   C2   109.74  3.000
 8BM  H18  C1   C2   111.34  3.000
 8BM  C2   N4   C8   122.53  3.000
 8BM  C2   N4   C5   125.16  3.000
 8BM  C8   N4   C5   112.03  3.000
 8BM  H21  N9   C10  116.00  3.000
 8BM  H21  N9   C7   118.36  3.000
 8BM  C10  N9   C7   122.99  3.000
 8BM  C12  N11  C10  119.73  3.000
 8BM  C27  C12  N13  120.39  3.000
 8BM  N13  C12  N11  121.03  3.000
 8BM  C27  C12  N11  118.58  3.000
 8BM  H22  N13  C14  115.25  3.000
 8BM  H22  N13  C12  114.59  3.000
 8BM  C14  N13  C12  128.85  3.000
 8BM  C19  C14  N13  117.99  3.000
 8BM  C19  C14  C15  117.90  3.000
 8BM  N13  C14  C15  124.10  3.000
 8BM  H23  C16  C17  119.86  3.000
 8BM  H23  C16  C15  118.03  3.000
 8BM  C17  C16  C15  122.11  3.000
 8BM  H24  C18  C19  117.86  3.000
 8BM  H24  C18  C17  121.02  3.000
 8BM  C19  C18  C17  121.10  3.000
 8BM  H25  C19  C18  118.79  3.000
 8BM  H25  C19  C14  119.79  3.000
 8BM  C18  C19  C14  121.40  3.000
 8BM  C26  N20  C21  111.21  3.000
 8BM  C26  N20  C17  116.25  3.000
 8BM  C21  N20  C17  117.49  3.000
 8BM  C25  N23  C24  111.87  3.000
 8BM  C24  N23  C22  111.87  3.000
 8BM  C25  N23  C22  110.04  3.000
 8BM  H28  C25  H27  107.12  3.000
 8BM  H28  C25  N23  109.21  3.000
 8BM  H27  C25  N23  111.74  3.000
 8BM  H28  C25  C26  108.88  3.000
 8BM  H27  C25  C26  109.11  3.000
 8BM  N23  C25  C26  110.68  3.000
 8BM  C34  C27  N28  110.86  3.000
 8BM  N28  C27  C12  133.41  3.000
 8BM  C34  C27  C12  115.73  3.000
 8BM  C29  N28  C27  104.14  3.000
 8BM  H29  C29  N30  121.61  3.000
 8BM  H29  C29  N28  124.80  3.000
 8BM  N30  C29  N28  113.58  3.000
 8BM  C34  N30  C31  126.35  3.000
 8BM  C34  N30  C29  106.23  3.000
 8BM  C31  N30  C29  127.39  3.000
 8BM  H30  C31  C33  108.78  3.000
 8BM  H30  C31  C32  108.58  3.000
 8BM  C33  C31  C32  112.56  3.000
 8BM  H30  C31  N30  105.07  3.000
 8BM  C32  C31  N30  110.90  3.000
 8BM  C33  C31  N30  110.63  3.000
 8BM  H33  C32  H32  107.98  3.000
 8BM  H33  C32  H31  108.48  3.000
 8BM  H32  C32  H31  107.48  3.000
 8BM  H33  C32  C31  111.23  3.000
 8BM  H32  C32  C31  109.57  3.000
 8BM  H31  C32  C31  111.95  3.000
 8BM  H36  C33  H35  108.38  3.000
 8BM  H36  C33  H34  108.03  3.000
 8BM  H35  C33  H34  107.88  3.000
 8BM  H36  C33  C31  111.10  3.000
 8BM  H35  C33  C31  111.36  3.000
 8BM  H34  C33  C31  109.97  3.000
 8BM  N35  C34  N30  127.95  3.000
 8BM  N35  C34  C27  126.86  3.000
 8BM  N30  C34  C27  105.19  3.000
 8BM  C34  N35  C10  111.97  3.000
 8BM  N4   C2   O3   121.99  3.000
 8BM  N4   C2   C1   115.91  3.000
 8BM  O3   C2   C1   122.10  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
 8BM  CONST_01  N30  C34  N35  C10   180.00   0.0  0
 8BM  CONST_02  C27  C34  N35  C10     0.00   0.0  0
 8BM  CONST_03  C27  C12  N11  C10     0.00   0.0  0
 8BM  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 8BM  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 8BM  CONST_06  C14  C19  C18  C17     0.00   0.0  0
 8BM  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 8BM  CONST_08  C34  N35  C10  N11     0.00   0.0  0
 8BM  CONST_09  C34  C27  C12  N11     0.00   0.0  0
 8BM  CONST_10  N28  C27  C12  N11   180.00   0.0  0
 8BM  CONST_11  N30  C34  C27  C12   180.00   0.0  0
 8BM  CONST_12  N35  C34  C27  C12     0.00   0.0  0
 8BM  CONST_13  C29  N28  C27  C12   180.00   0.0  0
 8BM  CONST_14  N35  C10  N11  C12     0.00   0.0  0
 8BM  CONST_15  C19  C14  C15  C16     0.00   0.0  0
 8BM  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 8BM  CONST_17  C29  N30  C34  C27     0.00   0.0  0
 8BM  CONST_18  N30  C29  N28  C27     0.00   0.0  0
 8BM  CONST_19  C34  N30  C29  N28     0.00   0.0  0
 8BM  CONST_20  N30  C34  C27  N28     0.00   0.0  0
 8BM  CONST_21  N35  C34  C27  N28   180.00   0.0  0
 8BM  CONST_22  N35  C34  N30  C29   180.00   0.0  0
 8BM  CONST_23  C34  C27  N28  C29     0.00   0.0  0
 8BM  CONST_24  N20  C17  C16  C15   180.00   0.0  0
 8BM  CONST_25  N20  C17  C18  C19   180.00   0.0  0
 8BM  CONST_26  N13  C12  N11  C10   180.00   0.0  0
 8BM  CONST_27  C34  N35  C10  N9    180.00   0.0  0
 8BM  CONST_28  C12  N11  C10  N9    180.00   0.0  0
 8BM  CONST_29  C34  C27  C12  N13   180.00   0.0  0
 8BM  CONST_30  N28  C27  C12  N13     0.00   0.0  0
 8BM  CONST_31  C18  C19  C14  N13   180.00   0.0  0
 8BM  CONST_32  C16  C15  C14  N13   180.00   0.0  0
 8BM  CONST_33  C31  N30  C34  C27   180.00   0.0  0
 8BM  CONST_34  C31  N30  C29  N28   180.00   0.0  0
 8BM  CONST_35  N35  C34  N30  C31     0.00   0.0  0
 8BM  CONST_36  N35  C10  N9   C7    180.00   0.0  0
 8BM  CONST_37  N11  C10  N9   C7      0.00   0.0  0
 8BM  CONST_38  H25  C19  C14  C15   180.00   0.0  0
 8BM  CONST_39  H8   C15  C16  C17   180.00   0.0  0
 8BM  CONST_40  H24  C18  C19  C14   180.00   0.0  0
 8BM  CONST_41  H23  C16  C15  C14   180.00   0.0  0
 8BM  CONST_42  H29  C29  N28  C27   180.00   0.0  0
 8BM  CONST_43  O3   C2   N4   C5    180.00   0.0  0
 8BM  CONST_44  C1   C2   N4   C5      0.00   0.0  0
 8BM  CONST_45  O3   C2   N4   C8      0.00   0.0  0
 8BM  CONST_46  C1   C2   N4   C8    180.00   0.0  0
 8BM  CONST_47  H21  N9   C10  N11   180.00   0.0  0
 8BM  Var_01    C7   C8   N4   C5     20.24  30.0  1
 8BM  Var_02    C8   N4   C5   C6      5.34  30.0  1
 8BM  Var_03    N4   C5   C6   C7    -28.85  30.0  1
 8BM  Var_04    C22  C21  N20  C17   166.41  30.0  1
 8BM  Var_05    C25  C26  N20  C17  -165.63  30.0  1
 8BM  Var_06    C18  C17  N20  C21     9.16  30.0  2
 8BM  Var_07    C25  N23  C22  C21   -58.15  30.0  1
 8BM  Var_08    C26  C25  N23  C22    58.01  30.0  1
 8BM  Var_09    N23  C22  C21  N20    57.20  30.0  1
 8BM  Var_10    N23  C25  C26  N20   -57.06  30.0  1
 8BM  Var_11    C12  N13  C14  C15   -29.45  30.0  2
 8BM  Var_12    C14  N13  C12  N11     8.88  30.0  2
 8BM  Var_13    C33  C31  N30  C29    70.67  30.0  2
 8BM  Var_14    H13  C24  N23  C22    62.13  30.0  3
 8BM  Var_15    H18  C1   C2   N4     62.60  30.0  3
 8BM  Var_16    H34  C33  C31  N30   174.42  30.0  3
 8BM  Var_17    H31  C32  C31  N30    68.10  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
 8BM  chir_01  C7  N9  C8  C6  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
 8BM  plan-1  C15  0.020
 8BM  plan-1  C17  0.020
 8BM  plan-1  N13  0.020
 8BM  plan-1  C14  0.020
 8BM  plan-1  C16  0.020
 8BM  plan-1  C18  0.020
 8BM  plan-1  C19  0.020
 8BM  plan-1  N20  0.020
 8BM  plan-1  H8   0.020
 8BM  plan-1  H23  0.020
 8BM  plan-1  H24  0.020
 8BM  plan-1  H25  0.020
 8BM  plan-2  C5   0.020
 8BM  plan-2  C8   0.020
 8BM  plan-2  C1   0.020
 8BM  plan-2  O3   0.020
 8BM  plan-2  N4   0.020
 8BM  plan-2  C2   0.020
 8BM  plan-3  C10  0.020
 8BM  plan-3  N9   0.020
 8BM  plan-3  N11  0.020
 8BM  plan-3  C12  0.020
 8BM  plan-3  N13  0.020
 8BM  plan-3  C27  0.020
 8BM  plan-3  N28  0.020
 8BM  plan-3  C29  0.020
 8BM  plan-3  N30  0.020
 8BM  plan-3  C31  0.020
 8BM  plan-3  C34  0.020
 8BM  plan-3  N35  0.020
 8BM  plan-3  H29  0.020
 8BM  plan-4  C7   0.020
 8BM  plan-4  C10  0.020
 8BM  plan-4  N9   0.020
 8BM  plan-4  H21  0.020

