# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:35:52 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
#
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
 B37  B37  4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline  ligand  65  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B37
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
 B37  C4    C  CR66  0   0.183   -6.7462   1.0020   0.0728
 B37  C6    C  CR6   0   0.219   -8.8937   0.2195  -0.1581
 B37  C10   C  CR6   0   0.139   -4.0938   0.7615   1.0157
 B37  C20   C  CH2   0  -0.502   -2.6744   0.6470   1.4951
 B37  C21   C  CH1   0  -0.240   -1.8031  -0.2697   0.6299
 B37  C24   C  CH2   0  -0.421   -1.7502   0.1769  -0.8298
 B37  C28   C  CH2   0  -0.419   -0.3943  -0.3580   1.2146
 B37  C1    C  CR16  0  -0.328   -8.5725  -0.9646   0.5587
 B37  C2    C  CR16  0  -0.183   -7.3072  -1.1414   1.0304
 B37  C3    C  CR66  0   0.101   -6.3344  -0.1414   0.7969
 B37  N5    N  N     0  -0.458   -8.0129   1.1582  -0.3875
 B37  C9    C  CR16  0  -0.389   -5.0052  -0.2374   1.2567
 B37  C11   C  CR16  0  -0.305   -4.5157   1.8971   0.2863
 B37  C12   C  CR16  0  -0.288   -5.7998   2.0196  -0.1731
 B37  C16   C  CH3   0  -0.733  -10.2867   0.4072  -0.6749
 B37  C25   C  CH2   0  -0.318   -0.7900  -0.6830  -1.6428
 B37  N26   N  NT    0  -0.425    0.5289  -0.6715  -1.0294
 B37  C27   C  CH2   0  -0.322    0.5342  -1.1800   0.3332
 B37  C38   C  C     0   0.476    1.5751  -0.1007  -1.6407
 B37  C39   C  CR6   0   0.023    2.8462   0.0183  -0.8485
 B37  C40   C  CR66  0   0.091    3.0585   1.1587  -0.0338
 B37  C41   C  CR66  0   0.197    4.3030   1.2416   0.6378
 B37  N42   N  N     0  -0.462    5.2611   0.2992   0.5109
 B37  C43   C  CR6   0   0.219    5.0514  -0.7376  -0.2606
 B37  C44   C  CR16  0  -0.356    3.8339  -0.9151  -0.9676
 B37  C46   C  CR16  0  -0.335    2.1073   2.1879   0.1436
 B37  C47   C  CR16  0  -0.249    2.3839   3.2527   0.9580
 B37  C48   C  CR16  0  -0.257    3.6214   3.3352   1.6283
 B37  C49   C  CR16  0  -0.296    4.5613   2.3535   1.4725
 B37  C54   C  CR6   0   0.068    6.1337  -1.7420  -0.3504
 B37  C55   C  CR16  0  -0.321    6.2477  -2.5950  -1.4486
 B37  C56   C  CR16  0  -0.238    7.2746  -3.5257  -1.5176
 B37  C57   C  CR16  0  -0.259    8.1992  -3.6228  -0.4870
 B37  C58   C  CR16  0  -0.240    8.0945  -2.7772   0.6109
 B37  C59   C  CR16  0  -0.283    7.0747  -1.8418   0.6766
 B37  O65   O  O     0  -0.478    1.5566   0.3434  -2.7809
 B37  H20   H  HCH2  0   0.240   -2.2169   1.6404   1.5295
 B37  H20A  H  HCH2  0   0.251   -2.6634   0.2671   2.5203
 B37  H21   H  HCH1  0   0.230   -2.2394  -1.2769   0.6536
 B37  H24   H  HCH2  0   0.249   -2.7421   0.1171  -1.2822
 B37  H24A  H  HCH2  0   0.225   -1.4367   1.2252  -0.8935
 B37  H28   H  HCH2  0   0.225    0.0226   0.6469   1.3402
 B37  H28A  H  HCH2  0   0.248   -0.4307  -0.8087   2.2094
 B37  H1    H  HCR6  0   0.264   -9.3378  -1.7118   0.7236
 B37  H2    H  HCR6  0   0.266   -7.0372  -2.0341   1.5819
 B37  H9    H  HCR6  0   0.249   -4.7092  -1.1197   1.8149
 B37  H11   H  HCR6  0   0.252   -3.8015   2.6891   0.0937
 B37  H12   H  HCR6  0   0.255   -6.1114   2.8970  -0.7259
 B37  H16   H  HCH3  0   0.251  -11.0152   0.3380   0.1345
 B37  H16A  H  HCH3  0   0.249  -10.3948   1.3753  -1.1590
 B37  H16B  H  HCH3  0   0.253  -10.5402  -0.3713  -1.3970
 B37  H25   H  HCH2  0   0.247   -1.1445  -1.7181  -1.6738
 B37  H25A  H  HCH2  0   0.270   -0.7163  -0.3298  -2.6675
 B37  H27   H  HCH2  0   0.275    1.5454  -1.1870   0.7333
 B37  H27A  H  HCH2  0   0.254    0.1968  -2.2209   0.3032
 B37  H44   H  HCR6  0   0.278    3.6751  -1.7984  -1.5713
 B37  H46   H  HCR6  0   0.262    1.1537   2.1443  -0.3679
 B37  H47   H  HCR6  0   0.269    1.6498   4.0362   1.0887
 B37  H48   H  HCR6  0   0.267    3.8260   4.1836   2.2679
 B37  H49   H  HCR6  0   0.264    5.5160   2.4044   1.9800
 B37  H55   H  HCR6  0   0.257    5.5506  -2.5272  -2.2736
 B37  H56   H  HCR6  0   0.261    7.3533  -4.1720  -2.3818
 B37  H57   H  HCR6  0   0.262    8.9976  -4.3512  -0.5389
 B37  H58   H  HCR6  0   0.260    8.8088  -2.8488   1.4206
 B37  H59   H  HCR6  0   0.256    6.9990  -1.1862   1.5336

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
 B37  N5   C4    aromatic  1.357  0.020  1.357
 B37  C4   C3    aromatic  1.415  0.020  1.415
 B37  C4   C12   aromatic  1.411  0.020  1.411
 B37  C16  C6    single    1.498  0.020  1.498
 B37  C6   C1    aromatic  1.421  0.020  1.421
 B37  C6   N5    aromatic  1.308  0.020  1.308
 B37  C9   C10   aromatic  1.374  0.020  1.374
 B37  C11  C10   aromatic  1.414  0.020  1.414
 B37  C10  C20   single    1.503  0.020  1.503
 B37  C20  C21   single    1.532  0.020  1.532
 B37  C20  H20   single    0.970  0.020  1.090
 B37  C20  H20A  single    0.970  0.020  1.090
 B37  C21  C28   single    1.528  0.020  1.528
 B37  C21  C24   single    1.527  0.020  1.527
 B37  C21  H21   single    0.970  0.020  1.090
 B37  C24  C25   single    1.524  0.020  1.524
 B37  C24  H24   single    0.970  0.020  1.090
 B37  C24  H24A  single    0.970  0.020  1.090
 B37  C28  C27   single    1.521  0.020  1.521
 B37  C28  H28   single    0.970  0.020  1.090
 B37  C28  H28A  single    0.970  0.020  1.090
 B37  C1   C2    aromatic  1.362  0.020  1.362
 B37  C1   H1    single    0.930  0.020  1.080
 B37  C2   C3    aromatic  1.414  0.020  1.414
 B37  C2   H2    single    0.930  0.020  1.080
 B37  C3   C9    aromatic  1.410  0.020  1.410
 B37  C9   H9    single    0.930  0.020  1.080
 B37  C12  C11   aromatic  1.369  0.020  1.369
 B37  C11  H11   single    0.930  0.020  1.080
 B37  C12  H12   single    0.930  0.020  1.080
 B37  C16  H16   single    0.970  0.020  1.090
 B37  C16  H16A  single    0.970  0.020  1.090
 B37  C16  H16B  single    0.970  0.020  1.090
 B37  C25  N26   single    1.455  0.020  1.455
 B37  C25  H25   single    0.970  0.020  1.090
 B37  C25  H25A  single    0.970  0.020  1.090
 B37  C27  N26   single    1.454  0.020  1.454
 B37  N26  C38   single    1.339  0.020  1.339
 B37  C27  H27   single    0.970  0.020  1.090
 B37  C27  H27A  single    0.970  0.020  1.090
 B37  C38  C39   single    1.502  0.020  1.502
 B37  C38  O65   double    1.224  0.020  1.224
 B37  C39  C40   aromatic  1.417  0.020  1.417
 B37  C39  C44   aromatic  1.364  0.020  1.364
 B37  C46  C40   aromatic  1.413  0.020  1.413
 B37  C40  C41   aromatic  1.417  0.020  1.417
 B37  C41  C49   aromatic  1.414  0.020  1.414
 B37  C41  N42   aromatic  1.350  0.020  1.350
 B37  C43  N42   aromatic  1.309  0.020  1.309
 B37  C44  C43   aromatic  1.419  0.020  1.419
 B37  C43  C54   single    1.479  0.020  1.479
 B37  C44  H44   single    0.930  0.020  1.080
 B37  C46  C47   aromatic  1.369  0.020  1.369
 B37  C46  H46   single    0.930  0.020  1.080
 B37  C47  C48   aromatic  1.410  0.020  1.410
 B37  C47  H47   single    0.930  0.020  1.080
 B37  C48  C49   aromatic  1.368  0.020  1.368
 B37  C48  H48   single    0.930  0.020  1.080
 B37  C49  H49   single    0.930  0.020  1.080
 B37  C55  C54   aromatic  1.395  0.020  1.395
 B37  C54  C59   aromatic  1.396  0.020  1.396
 B37  C55  C56   aromatic  1.388  0.020  1.388
 B37  C55  H55   single    0.930  0.020  1.080
 B37  C56  C57   aromatic  1.388  0.020  1.388
 B37  C56  H56   single    0.930  0.020  1.080
 B37  C57  C58   aromatic  1.390  0.020  1.390
 B37  C57  H57   single    0.930  0.020  1.080
 B37  C59  C58   aromatic  1.385  0.020  1.385
 B37  C58  H58   single    0.930  0.020  1.080
 B37  C59  H59   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
 B37  C12   C4   N5    118.94  3.000
 B37  C12   C4   C3    118.47  3.000
 B37  N5    C4   C3    122.59  3.000
 B37  C16   C6   N5    118.43  3.000
 B37  N5    C6   C1    122.31  3.000
 B37  C16   C6   C1    119.26  3.000
 B37  C11   C10  C9    118.46  3.000
 B37  C11   C10  C20   120.51  3.000
 B37  C9    C10  C20   121.02  3.000
 B37  H20A  C20  H20   106.36  3.000
 B37  H20A  C20  C21   108.41  3.000
 B37  H20   C20  C21   108.85  3.000
 B37  H20A  C20  C10   109.58  3.000
 B37  H20   C20  C10   109.62  3.000
 B37  C21   C20  C10   113.74  3.000
 B37  H21   C21  C28   107.77  3.000
 B37  H21   C21  C24   107.62  3.000
 B37  C28   C21  C24   110.53  3.000
 B37  H21   C21  C20   108.10  3.000
 B37  C24   C21  C20   112.61  3.000
 B37  C28   C21  C20   110.05  3.000
 B37  H24A  C24  H24   106.75  3.000
 B37  H24A  C24  C25   109.18  3.000
 B37  H24   C24  C25   108.69  3.000
 B37  H24A  C24  C21   110.18  3.000
 B37  H24   C24  C21   110.39  3.000
 B37  C25   C24  C21   111.51  3.000
 B37  H28A  C28  H28   106.66  3.000
 B37  H28A  C28  C27   108.96  3.000
 B37  H28   C28  C27   109.26  3.000
 B37  H28A  C28  C21   109.97  3.000
 B37  H28   C28  C21   109.99  3.000
 B37  C27   C28  C21   111.85  3.000
 B37  H1    C1   C2    120.97  3.000
 B37  H1    C1   C6    119.50  3.000
 B37  C2    C1   C6    119.53  3.000
 B37  H2    C2   C3    119.68  3.000
 B37  H2    C2   C1    120.98  3.000
 B37  C3    C2   C1    119.34  3.000
 B37  C9    C3   C2    123.13  3.000
 B37  C9    C3   C4    119.77  3.000
 B37  C2    C3   C4    117.11  3.000
 B37  C6    N5   C4    119.12  3.000
 B37  H9    C9   C3    118.71  3.000
 B37  H9    C9   C10   120.04  3.000
 B37  C3    C9   C10   121.26  3.000
 B37  H11   C11  C12   119.54  3.000
 B37  H11   C11  C10   118.82  3.000
 B37  C12   C11  C10   121.65  3.000
 B37  H12   C12  C11   120.91  3.000
 B37  H12   C12  C4    118.70  3.000
 B37  C11   C12  C4    120.39  3.000
 B37  H16B  C16  H16A  108.50  3.000
 B37  H16B  C16  H16   106.88  3.000
 B37  H16A  C16  H16   108.67  3.000
 B37  H16B  C16  C6    110.79  3.000
 B37  H16A  C16  C6    110.95  3.000
 B37  H16   C16  C6    110.92  3.000
 B37  H25A  C25  H25   107.62  3.000
 B37  H25A  C25  N26   109.49  3.000
 B37  H25   C25  N26   108.25  3.000
 B37  H25A  C25  C24   111.25  3.000
 B37  H25   C25  C24   110.16  3.000
 B37  N26   C25  C24   109.99  3.000
 B37  C38   N26  C27   125.01  3.000
 B37  C38   N26  C25   121.27  3.000
 B37  C27   N26  C25   113.30  3.000
 B37  H27A  C27  H27   106.89  3.000
 B37  H27A  C27  N26   107.80  3.000
 B37  H27   C27  N26   110.51  3.000
 B37  H27A  C27  C28   109.97  3.000
 B37  H27   C27  C28   110.97  3.000
 B37  N26   C27  C28   110.59  3.000
 B37  O65   C38  C39   118.38  3.000
 B37  O65   C38  N26   124.62  3.000
 B37  C39   C38  N26   116.99  3.000
 B37  C44   C39  C40   119.48  3.000
 B37  C44   C39  C38   120.82  3.000
 B37  C40   C39  C38   119.57  3.000
 B37  C46   C40  C41   119.30  3.000
 B37  C41   C40  C39   116.82  3.000
 B37  C46   C40  C39   123.88  3.000
 B37  C49   C41  N42   118.34  3.000
 B37  N42   C41  C40   122.56  3.000
 B37  C49   C41  C40   119.10  3.000
 B37  C43   N42  C41   119.64  3.000
 B37  C54   C43  C44   120.84  3.000
 B37  C54   C43  N42   117.15  3.000
 B37  C44   C43  N42   122.01  3.000
 B37  H44   C44  C43   120.41  3.000
 B37  H44   C44  C39   120.08  3.000
 B37  C43   C44  C39   119.48  3.000
 B37  H46   C46  C47   119.36  3.000
 B37  H46   C46  C40   120.28  3.000
 B37  C47   C46  C40   120.36  3.000
 B37  H47   C47  C48   119.73  3.000
 B37  H47   C47  C46   119.88  3.000
 B37  C48   C47  C46   120.38  3.000
 B37  H48   C48  C49   120.01  3.000
 B37  H48   C48  C47   119.53  3.000
 B37  C49   C48  C47   120.46  3.000
 B37  H49   C49  C48   121.25  3.000
 B37  H49   C49  C41   118.35  3.000
 B37  C48   C49  C41   120.40  3.000
 B37  C59   C54  C55   118.69  3.000
 B37  C59   C54  C43   119.79  3.000
 B37  C55   C54  C43   121.51  3.000
 B37  H55   C55  C56   118.74  3.000
 B37  H55   C55  C54   120.61  3.000
 B37  C56   C55  C54   120.64  3.000
 B37  H56   C56  C57   120.19  3.000
 B37  H56   C56  C55   119.62  3.000
 B37  C57   C56  C55   120.20  3.000
 B37  H57   C57  C58   120.20  3.000
 B37  H57   C57  C56   120.21  3.000
 B37  C58   C57  C56   119.59  3.000
 B37  H58   C58  C59   119.67  3.000
 B37  H58   C58  C57   120.08  3.000
 B37  C59   C58  C57   120.25  3.000
 B37  H59   C59  C58   119.89  3.000
 B37  H59   C59  C54   119.49  3.000
 B37  C58   C59  C54   120.62  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
 B37  CONST_01  C1   C6   N5   C4     0.00   0.0  0
 B37  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 B37  CONST_03  C10  C9   C3   C4     0.00   0.0  0
 B37  CONST_04  C10  C11  C12  C4     0.00   0.0  0
 B37  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 B37  CONST_06  C3   C4   N5   C6     0.00   0.0  0
 B37  CONST_07  C12  C4   N5   C6   180.00   0.0  0
 B37  CONST_08  C2   C3   C9   C10  180.00   0.0  0
 B37  CONST_09  C9   C3   C2   C1   180.00   0.0  0
 B37  CONST_10  N5   C6   C1   C2     0.00   0.0  0
 B37  CONST_11  N5   C4   C3   C2     0.00   0.0  0
 B37  CONST_12  C12  C4   C3   C2   180.00   0.0  0
 B37  CONST_13  C11  C12  C4   C3     0.00   0.0  0
 B37  CONST_14  C11  C10  C9   C3     0.00   0.0  0
 B37  CONST_15  C9   C3   C4   N5   180.00   0.0  0
 B37  CONST_16  C11  C12  C4   N5   180.00   0.0  0
 B37  CONST_17  C12  C11  C10  C9     0.00   0.0  0
 B37  CONST_18  C12  C4   C3   C9     0.00   0.0  0
 B37  CONST_19  C47  C46  C40  C39  180.00   0.0  0
 B37  CONST_20  C49  C41  C40  C39  180.00   0.0  0
 B37  CONST_21  N42  C41  C40  C39    0.00   0.0  0
 B37  CONST_22  N42  C43  C44  C39    0.00   0.0  0
 B37  CONST_23  C54  C43  C44  C39  180.00   0.0  0
 B37  CONST_24  C43  C44  C39  C40    0.00   0.0  0
 B37  CONST_25  C48  C47  C46  C40    0.00   0.0  0
 B37  CONST_26  C48  C49  C41  C40    0.00   0.0  0
 B37  CONST_27  C43  N42  C41  C40    0.00   0.0  0
 B37  CONST_28  C44  C39  C40  C41    0.00   0.0  0
 B37  CONST_29  C47  C46  C40  C41    0.00   0.0  0
 B37  CONST_30  C47  C48  C49  C41    0.00   0.0  0
 B37  CONST_31  C44  C43  N42  C41    0.00   0.0  0
 B37  CONST_32  C54  C43  N42  C41  180.00   0.0  0
 B37  CONST_33  C46  C40  C41  N42  180.00   0.0  0
 B37  CONST_34  C48  C49  C41  N42  180.00   0.0  0
 B37  CONST_37  C49  C41  N42  C43  180.00   0.0  0
 B37  CONST_38  C56  C55  C54  C43  180.00   0.0  0
 B37  CONST_39  C58  C59  C54  C43  180.00   0.0  0
 B37  CONST_40  C46  C40  C39  C44  180.00   0.0  0
 B37  CONST_43  C49  C41  C40  C46    0.00   0.0  0
 B37  CONST_44  C49  C48  C47  C46    0.00   0.0  0
 B37  CONST_45  C57  C56  C55  C54    0.00   0.0  0
 B37  CONST_46  C57  C58  C59  C54    0.00   0.0  0
 B37  CONST_47  C58  C59  C54  C55    0.00   0.0  0
 B37  CONST_48  C58  C57  C56  C55    0.00   0.0  0
 B37  CONST_49  C59  C54  C55  C56    0.00   0.0  0
 B37  CONST_50  C59  C58  C57  C56    0.00   0.0  0
 B37  CONST_51  C16  C6   N5   C4   180.00   0.0  0
 B37  CONST_52  C3   C9   C10  C20  180.00   0.0  0
 B37  CONST_53  C12  C11  C10  C20  180.00   0.0  0
 B37  CONST_54  C16  C6   C1   C2   180.00   0.0  0
 B37  CONST_55  C46  C40  C39  C38    0.00   0.0  0
 B37  CONST_56  C41  C40  C39  C38  180.00   0.0  0
 B37  CONST_57  C43  C44  C39  C38  180.00   0.0  0
 B37  CONST_58  C39  C38  N26  C25  180.00   0.0  0
 B37  CONST_59  C39  C38  N26  C27    0.00   0.0  0
 B37  CONST_60  H2   C2   C3   C4   180.00   0.0  0
 B37  CONST_61  H9   C9   C3   C4   180.00   0.0  0
 B37  CONST_62  H11  C11  C12  C4   180.00   0.0  0
 B37  CONST_63  H12  C12  C11  C10  180.00   0.0  0
 B37  CONST_64  H1   C1   C2   C3   180.00   0.0  0
 B37  CONST_65  H46  C46  C40  C39    0.00   0.0  0
 B37  CONST_66  H44  C44  C39  C40  180.00   0.0  0
 B37  CONST_67  H47  C47  C46  C40  180.00   0.0  0
 B37  CONST_68  H49  C49  C41  C40  180.00   0.0  0
 B37  CONST_69  H48  C48  C49  C41  180.00   0.0  0
 B37  CONST_70  H55  C55  C54  C43    0.00   0.0  0
 B37  CONST_71  H59  C59  C54  C43    0.00   0.0  0
 B37  CONST_72  H56  C56  C55  C54  180.00   0.0  0
 B37  CONST_73  H58  C58  C59  C54  180.00   0.0  0
 B37  CONST_74  H57  C57  C56  C55  180.00   0.0  0
 B37  CONST_75  O65  C38  N26  C25    0.00   0.0  0
 B37  CONST_76  O65  C38  N26  C27  180.00   0.0  0
 B37  Var_01    N26  C27  C28  C21   53.81  30.0  1
 B37  Var_02    N26  C25  C24  C21  -55.55  30.0  1
 B37  Var_03    C27  N26  C25  C24   59.70  30.0  1
 B37  Var_04    C25  N26  C27  C28  -58.91  30.0  1
 B37  Var_05    C9   C10  C20  C21   77.77  30.0  2
 B37  Var_06    C40  C39  C38  N26  -88.04  30.0  2
 B37  Var_07    H16  C16  C6   C1    56.43  30.0  2

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
 B37  chir_01  C21  C20  C28  C24  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
 B37  plan-1  C43  0.020
 B37  plan-1  C54  0.020
 B37  plan-1  C55  0.020
 B37  plan-1  C56  0.020
 B37  plan-1  C57  0.020
 B37  plan-1  C58  0.020
 B37  plan-1  C59  0.020
 B37  plan-1  H55  0.020
 B37  plan-1  H56  0.020
 B37  plan-1  H57  0.020
 B37  plan-1  H58  0.020
 B37  plan-1  H59  0.020
 B37  plan-2  C4   0.020
 B37  plan-2  C6   0.020
 B37  plan-2  C10  0.020
 B37  plan-2  C20  0.020
 B37  plan-2  C1   0.020
 B37  plan-2  C2   0.020
 B37  plan-2  C3   0.020
 B37  plan-2  N5   0.020
 B37  plan-2  C9   0.020
 B37  plan-2  C11  0.020
 B37  plan-2  C12  0.020
 B37  plan-2  C16  0.020
 B37  plan-2  H1   0.020
 B37  plan-2  H2   0.020
 B37  plan-2  H9   0.020
 B37  plan-2  H11  0.020
 B37  plan-2  H12  0.020
 B37  plan-3  C38  0.020
 B37  plan-3  C39  0.020
 B37  plan-3  C40  0.020
 B37  plan-3  C41  0.020
 B37  plan-3  N42  0.020
 B37  plan-3  C43  0.020
 B37  plan-3  C44  0.020
 B37  plan-3  C46  0.020
 B37  plan-3  C47  0.020
 B37  plan-3  C48  0.020
 B37  plan-3  C49  0.020
 B37  plan-3  C54  0.020
 B37  plan-3  H44  0.020
 B37  plan-3  H46  0.020
 B37  plan-3  H47  0.020
 B37  plan-3  H48  0.020
 B37  plan-3  H49  0.020
 B37  plan-4  C25  0.020
 B37  plan-4  N26  0.020
 B37  plan-4  C27  0.020
 B37  plan-4  C38  0.020
 B37  plan-4  C39  0.020
 B37  plan-4  O65  0.020

