# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 09:45:39 2021
#   Inital geometry file: a 189 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
#
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
 438  438  '2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid'  ligand  79  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_438
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
 438  N1    N  NH2   0  -0.774  6.1519  -10.2539  21.8391
 438  C2    C  CH2   0  -0.371  7.3221  -10.3691  20.9750
 438  C3    C  CR6   0   0.112  7.3947   -8.1018  17.9075
 438  C4    C  CR16  0  -0.327  7.7653   -6.8907  18.4920
 438  C5    C  CR16  0  -0.230  7.9870   -6.8084  19.8585
 438  C6    C  CR16  0  -0.312  7.8503   -7.9324  20.6595
 438  C7    C  CR6   0   0.154  7.4810   -9.1537  20.1006
 438  C8    C  CR16  0  -0.361  7.2564   -9.2197  18.7315
 438  C9    C  CR6   0   0.104  7.1374   -8.1991  16.4562
 438  C10   C  CR16  0  -0.359  7.3720   -9.3898  15.7689
 438  C11   C  CR6   0   0.378  7.1010   -9.4753  14.4160
 438  C12   C  CR16  0  -0.319  6.6083   -8.3925  13.7079
 438  C13   C  CR16  0  -0.240  6.3811   -7.2031  14.3857
 438  C14   C  CR16  0  -0.317  6.6352   -7.1078  15.7443
 438  O15   O  O2    0  -0.527  7.3615  -10.6466  13.7320
 438  N16   N  N     0  -0.445  5.4811  -11.5751  14.6719
 438  C17   C  CR6   0   0.360  6.3828  -11.5802  13.7198
 438  C18   C  CR6   0   0.308  6.3732  -12.4837  12.6783
 438  C19   C  CR6   0   0.216  5.3894  -13.4912  12.5994
 438  C20   C  CR6   0   0.312  4.4568  -13.4495  13.6536
 438  C21   C  CR6   0   0.384  4.5322  -12.4785  14.6313
 438  F22   F  F     0  -0.306  7.3019  -12.3514  11.7152
 438  N23   N  NT    0  -0.537  5.3432  -14.4045  11.6008
 438  F24   F  F     0  -0.306  3.4862  -14.3724  13.7521
 438  O25   O  O2    0  -0.515  3.5728  -12.4696  15.5775
 438  C26   C  CR6   0   0.402  3.8335  -11.7972  16.7487
 438  C27   C  CR16  0  -0.405  3.5401  -10.4546  16.7969
 438  C28   C  CR6   0   0.424  3.7437   -9.7132  17.9768
 438  N29   N  NT    0  -0.501  3.5187   -8.3786  18.0161
 438  C30   C  CR16  0  -0.341  4.1998  -10.4175  19.1118
 438  C31   C  CR16  0  -0.276  4.4627  -11.7634  19.0422
 438  C32   C  CR6   0  -0.184  4.3129  -12.5005  17.8596
 438  C33   C  C     0   0.511  4.6869  -13.9178  17.7841
 438  O34   O  OH1   0  -0.605  4.8303  -14.4726  18.9898
 438  O35   O  O     0  -0.446  4.8699  -14.5464  16.7653
 438  C36   C  CH3   0  -0.543  3.8475   -7.6278  19.2082
 438  C37   C  CH3   0  -0.547  3.1626   -7.6712  16.8067
 438  C38   C  CH2   0  -0.250  6.4887  -14.7813  10.7763
 438  C39   C  CH1   0  -0.113  6.0020  -16.0365  10.0507
 438  C40   C  CH2   0  -0.492  4.5066  -15.7520   9.8773
 438  C41   C  CH2   0  -0.269  4.1399  -15.1585  11.2253
 438  N42   N  NT    0  -0.415  6.7964  -16.3682   8.8880
 438  C43   C  CH3   0  -0.524  6.6393  -17.7517   8.4933
 438  C44   C  CH3   0  -0.538  6.6327  -15.4860   7.7518
 438  HN1   H  HNH2  0   0.352  6.1041  -11.0733  22.4325
 438  HN1A  H  HNH2  0   0.344  6.2725   -9.4701  22.4692
 438  H2    H  HCH2  0   0.217  8.2559  -10.5187  21.5348
 438  H2A   H  HCH2  0   0.234  7.1937  -11.2489  20.3423
 438  H5    H  HCR6  0   0.254  8.2840   -5.8645  20.2970
 438  H6    H  HCR6  0   0.248  8.0414   -7.8574  21.7243
 438  H8    H  HCR6  0   0.250  6.9343  -10.1611  18.3042
 438  H10   H  HCR6  0   0.257  7.7728  -10.2542  16.2820
 438  H12   H  HCR6  0   0.267  6.4064   -8.4771  12.6477
 438  H13   H  HCR6  0   0.262  5.9881   -6.3476  13.8523
 438  H14   H  HCR6  0   0.254  6.4155   -6.1808  16.2579
 438  H27   H  HCR6  0   0.272  3.1807   -9.9838  15.8940
 438  H30   H  HCR6  0   0.288  4.4184   -9.9139  20.0428
 438  H31   H  HCR6  0   0.256  4.8329  -12.2463  19.9364
 438  H36   H  HCH3  0   0.255  3.5892   -6.5840  19.0545
 438  H36A  H  HCH3  0   0.238  3.2852   -7.9819  20.0749
 438  H36B  H  HCH3  0   0.250  4.9137   -7.6817  19.4467
 438  H37   H  HCH3  0   0.258  3.0656   -6.6119  17.0254
 438  H37A  H  HCH3  0   0.247  3.9234   -7.7844  16.0295
 438  H37B  H  HCH3  0   0.240  2.2064   -8.0117  16.4017
 438  H38   H  HCH2  0   0.234  6.7443  -14.0026  10.0553
 438  H38A  H  HCH2  0   0.251  7.3702  -14.9883  11.3849
 438  H39   H  HCH1  0   0.252  6.0998  -16.8770  10.7457
 438  H40   H  HCH2  0   0.242  4.3398  -15.0204   9.0832
 438  H40A  H  HCH2  0   0.255  3.9173  -16.6405   9.6514
 438  H41   H  HCH2  0   0.238  3.9253  -15.9573  11.9382
 438  H41A  H  HCH2  0   0.252  3.2699  -14.5044  11.1685
 438  H43   H  HCH3  0   0.233  7.3423  -17.9884   7.6928
 438  H43A  H  HCH3  0   0.234  6.8593  -18.4121   9.3335
 438  H43B  H  HCH3  0   0.197  5.6306  -17.9957   8.1278
 438  H44   H  HCH3  0   0.239  7.4087  -15.7001   7.0152
 438  H44A  H  HCH3  0   0.200  5.6636  -15.5878   7.2425
 438  H44B  H  HCH3  0   0.235  6.7459  -14.4423   8.0432
 438  H35   H  HOH1  0   0.480  5.1246  -15.3889  18.8859
 438  H4    H  HCR6  0   0.250  7.9024   -6.0093  17.8782

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
 438  N1   C2    single    1.459  0.020  1.459
 438  N1   HN1   single    0.890  0.020  1.040
 438  N1   HN1A  single    0.890  0.020  1.040
 438  C2   C7    single    1.506  0.020  1.506
 438  C2   H2    single    0.970  0.020  1.090
 438  C2   H2A   single    0.970  0.020  1.090
 438  C3   C4    aromatic  1.395  0.020  1.395
 438  C3   C8    aromatic  1.396  0.020  1.396
 438  C3   C9    single    1.477  0.020  1.477
 438  C4   C5    aromatic  1.387  0.020  1.387
 438  C4   H4    single    0.930  0.020  1.080
 438  C5   C6    aromatic  1.387  0.020  1.387
 438  C5   H5    single    0.930  0.020  1.080
 438  C6   C7    aromatic  1.393  0.020  1.393
 438  C6   H6    single    0.930  0.020  1.080
 438  C7   C8    aromatic  1.389  0.020  1.389
 438  C8   H8    single    0.930  0.020  1.080
 438  C9   C10   aromatic  1.395  0.020  1.395
 438  C9   C14   aromatic  1.396  0.020  1.396
 438  C10  C11   aromatic  1.382  0.020  1.382
 438  C10  H10   single    0.930  0.020  1.080
 438  C11  C12   aromatic  1.384  0.020  1.384
 438  C11  O15   single    1.381  0.020  1.381
 438  C12  C13   aromatic  1.388  0.020  1.388
 438  C12  H12   single    0.930  0.020  1.080
 438  C13  C14   aromatic  1.385  0.020  1.385
 438  C13  H13   single    0.930  0.020  1.080
 438  C14  H14   single    0.930  0.020  1.080
 438  O15  C17   single    1.353  0.020  1.353
 438  N16  C17   aromatic  1.311  0.020  1.311
 438  N16  C21   aromatic  1.311  0.020  1.311
 438  C17  C18   aromatic  1.379  0.020  1.379
 438  C18  C19   aromatic  1.410  0.020  1.410
 438  C18  F22   single    1.344  0.020  1.344
 438  C19  C20   aromatic  1.408  0.020  1.408
 438  C19  N23   single    1.354  0.020  1.354
 438  C20  C21   aromatic  1.380  0.020  1.380
 438  C20  F24   single    1.343  0.020  1.343
 438  C21  O25   single    1.348  0.020  1.348
 438  N23  C38   single    1.461  0.020  1.461
 438  N23  C41   single    1.469  0.020  1.469
 438  O25  C26   single    1.375  0.020  1.375
 438  C26  C27   aromatic  1.375  0.020  1.375
 438  C26  C32   aromatic  1.399  0.020  1.399
 438  C27  C28   aromatic  1.408  0.020  1.408
 438  C27  H27   single    0.930  0.020  1.080
 438  C28  N29   single    1.354  0.020  1.354
 438  C28  C30   aromatic  1.412  0.020  1.412
 438  N29  C36   single    1.447  0.020  1.447
 438  N29  C37   single    1.446  0.020  1.446
 438  C30  C31   aromatic  1.373  0.020  1.373
 438  C30  H30   single    0.930  0.020  1.080
 438  C31  C32   aromatic  1.402  0.020  1.402
 438  C31  H31   single    0.930  0.020  1.080
 438  C32  C33   single    1.468  0.020  1.468
 438  C33  O34   single    1.335  0.020  1.335
 438  C33  O35   double    1.211  0.020  1.211
 438  C36  H36   single    0.970  0.020  1.090
 438  C36  H36A  single    0.970  0.020  1.090
 438  C36  H36B  single    0.970  0.020  1.090
 438  C37  H37   single    0.970  0.020  1.090
 438  C37  H37A  single    0.970  0.020  1.090
 438  C37  H37B  single    0.970  0.020  1.090
 438  C38  C39   single    1.529  0.020  1.529
 438  C38  H38   single    0.970  0.020  1.090
 438  C38  H38A  single    0.970  0.020  1.090
 438  C39  C40   single    1.532  0.020  1.532
 438  C39  N42   single    1.447  0.020  1.447
 438  C39  H39   single    0.970  0.020  1.090
 438  C40  C41   single    1.518  0.020  1.518
 438  C40  H40   single    0.970  0.020  1.090
 438  C40  H40A  single    0.970  0.020  1.090
 438  C41  H41   single    0.970  0.020  1.090
 438  C41  H41A  single    0.970  0.020  1.090
 438  N42  C43   single    1.447  0.020  1.447
 438  N42  C44   single    1.448  0.020  1.448
 438  C43  H43   single    0.970  0.020  1.090
 438  C43  H43A  single    0.970  0.020  1.090
 438  C43  H43B  single    0.970  0.020  1.090
 438  C44  H44   single    0.970  0.020  1.090
 438  C44  H44A  single    0.970  0.020  1.090
 438  C44  H44B  single    0.970  0.020  1.090
 438  O34  H35   single    0.850  0.020  0.980

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
 438  HN1A  N1   HN1   105.49  3.000
 438  HN1A  N1   C2    109.51  3.000
 438  HN1   N1   C2    108.72  3.000
 438  H2A   C2   H2    106.59  3.000
 438  H2A   C2   C7    109.06  3.000
 438  H2    C2   C7    108.42  3.000
 438  H2A   C2   N1    108.22  3.000
 438  H2    C2   N1    112.99  3.000
 438  C7    C2   N1    111.40  3.000
 438  C9    C3   C8    120.67  3.000
 438  C9    C3   C4    121.01  3.000
 438  C8    C3   C4    118.32  3.000
 438  H4    C4   C5    119.34  3.000
 438  H4    C4   C3    120.19  3.000
 438  C5    C4   C3    120.45  3.000
 438  H5    C5   C6    119.98  3.000
 438  H5    C5   C4    119.66  3.000
 438  C6    C5   C4    120.35  3.000
 438  H6    C6   C7    120.09  3.000
 438  H6    C6   C5    119.58  3.000
 438  C7    C6   C5    120.32  3.000
 438  C8    C7   C6    118.69  3.000
 438  C8    C7   C2    121.13  3.000
 438  C6    C7   C2    120.18  3.000
 438  H8    C8   C7    118.58  3.000
 438  H8    C8   C3    119.53  3.000
 438  C7    C8   C3    121.86  3.000
 438  C14   C9   C10   118.45  3.000
 438  C14   C9   C3    120.80  3.000
 438  C10   C9   C3    120.74  3.000
 438  H10   C10  C11   119.16  3.000
 438  H10   C10  C9    120.70  3.000
 438  C11   C10  C9    120.14  3.000
 438  O15   C11  C12   118.49  3.000
 438  O15   C11  C10   120.01  3.000
 438  C12   C11  C10   121.46  3.000
 438  H12   C12  C13   120.98  3.000
 438  H12   C12  C11   120.41  3.000
 438  C13   C12  C11   118.61  3.000
 438  H13   C13  C14   119.71  3.000
 438  H13   C13  C12   119.76  3.000
 438  C14   C13  C12   120.52  3.000
 438  H14   C14  C13   119.14  3.000
 438  H14   C14  C9    120.03  3.000
 438  C13   C14  C9    120.81  3.000
 438  C17   O15  C11   116.96  3.000
 438  C21   N16  C17   118.20  3.000
 438  C18   C17  N16   123.11  3.000
 438  C18   C17  O15   117.65  3.000
 438  N16   C17  O15   119.23  3.000
 438  F22   C18  C19   120.81  3.000
 438  F22   C18  C17   118.15  3.000
 438  C19   C18  C17   121.01  3.000
 438  N23   C19  C20   123.33  3.000
 438  N23   C19  C18   123.15  3.000
 438  C20   C19  C18   113.51  3.000
 438  F24   C20  C21   118.10  3.000
 438  F24   C20  C19   120.88  3.000
 438  C21   C20  C19   121.00  3.000
 438  O25   C21  C20   117.59  3.000
 438  O25   C21  N16   119.28  3.000
 438  C20   C21  N16   123.12  3.000
 438  C41   N23  C38   111.45  3.000
 438  C41   N23  C19   124.25  3.000
 438  C38   N23  C19   124.30  3.000
 438  C26   O25  C21   117.79  3.000
 438  C32   C26  C27   122.40  3.000
 438  C32   C26  O25   119.68  3.000
 438  C27   C26  O25   117.83  3.000
 438  H27   C27  C28   121.27  3.000
 438  H27   C27  C26   117.86  3.000
 438  C28   C27  C26   120.84  3.000
 438  C30   C28  N29   121.48  3.000
 438  C30   C28  C27   117.24  3.000
 438  N29   C28  C27   121.28  3.000
 438  C37   N29  C36   119.43  3.000
 438  C37   N29  C28   119.93  3.000
 438  C36   N29  C28   119.84  3.000
 438  H30   C30  C31   117.50  3.000
 438  H30   C30  C28   121.70  3.000
 438  C31   C30  C28   120.68  3.000
 438  H31   C31  C32   119.96  3.000
 438  H31   C31  C30   117.46  3.000
 438  C32   C31  C30   122.54  3.000
 438  C33   C32  C31   121.60  3.000
 438  C33   C32  C26   122.12  3.000
 438  C31   C32  C26   116.24  3.000
 438  O35   C33  O34   121.86  3.000
 438  O35   C33  C32   125.66  3.000
 438  O34   C33  C32   112.47  3.000
 438  H35   O34  C33   109.21  3.000
 438  H36B  C36  H36A  108.23  3.000
 438  H36B  C36  H36   108.06  3.000
 438  H36A  C36  H36   107.55  3.000
 438  H36B  C36  N29   112.06  3.000
 438  H36A  C36  N29   111.63  3.000
 438  H36   C36  N29   109.15  3.000
 438  H37B  C37  H37A  108.24  3.000
 438  H37B  C37  H37   107.48  3.000
 438  H37A  C37  H37   107.83  3.000
 438  H37B  C37  N29   111.90  3.000
 438  H37A  C37  N29   111.88  3.000
 438  H37   C37  N29   109.32  3.000
 438  H38A  C38  H38   108.33  3.000
 438  H38A  C38  C39   111.48  3.000
 438  H38   C38  C39   110.28  3.000
 438  H38A  C38  N23   111.57  3.000
 438  H38   C38  N23   111.87  3.000
 438  C39   C38  N23   103.30  3.000
 438  H39   C39  N42   106.56  3.000
 438  H39   C39  C40   107.55  3.000
 438  N42   C39  C40   119.18  3.000
 438  H39   C39  C38   107.48  3.000
 438  N42   C39  C38   113.25  3.000
 438  C40   C39  C38   102.23  3.000
 438  H40A  C40  H40   108.22  3.000
 438  H40A  C40  C41   111.85  3.000
 438  H40   C40  C41   110.29  3.000
 438  H40A  C40  C39   113.57  3.000
 438  H40   C40  C39   110.83  3.000
 438  C41   C40  C39   102.00  3.000
 438  H41A  C41  H41   108.43  3.000
 438  H41A  C41  C40   112.41  3.000
 438  H41   C41  C40   109.96  3.000
 438  H41A  C41  N23   111.05  3.000
 438  H41   C41  N23   111.69  3.000
 438  C40   C41  N23   103.29  3.000
 438  C44   N42  C43   110.87  3.000
 438  C44   N42  C39   115.40  3.000
 438  C43   N42  C39   112.26  3.000
 438  H43B  C43  H43A  107.84  3.000
 438  H43B  C43  H43   107.39  3.000
 438  H43A  C43  H43   107.67  3.000
 438  H43B  C43  N42   113.71  3.000
 438  H43A  C43  N42   110.29  3.000
 438  H43   C43  N42   109.72  3.000
 438  H44B  C44  H44A  107.71  3.000
 438  H44B  C44  H44   107.14  3.000
 438  H44A  C44  H44   107.21  3.000
 438  H44B  C44  N42   111.23  3.000
 438  H44A  C44  N42   114.00  3.000
 438  H44   C44  N42   109.26  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
 438  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 438  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 438  CONST_03  C11  C10  C9   C3    180.00   0.0  0
 438  CONST_04  C13  C14  C9   C3    180.00   0.0  0
 438  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 438  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 438  CONST_09  C8   C3   C4   C5      0.00   0.0  0
 438  CONST_10  C9   C3   C4   C5    180.00   0.0  0
 438  CONST_11  C8   C7   C6   C5      0.00   0.0  0
 438  CONST_12  C9   C3   C8   C7    180.00   0.0  0
 438  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 438  CONST_16  C12  C13  C14  C9      0.00   0.0  0
 438  CONST_17  C13  C14  C9   C10     0.00   0.0  0
 438  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 438  CONST_19  C14  C9   C10  C11     0.00   0.0  0
 438  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 438  CONST_21  C19  C18  C17  N16     0.00   0.0  0
 438  CONST_22  C19  C20  C21  N16     0.00   0.0  0
 438  CONST_23  C20  C21  N16  C17     0.00   0.0  0
 438  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 438  CONST_25  C21  N16  C17  C18     0.00   0.0  0
 438  CONST_26  C21  C20  C19  C18     0.00   0.0  0
 438  CONST_27  C30  C28  C27  C26     0.00   0.0  0
 438  CONST_28  C30  C31  C32  C26     0.00   0.0  0
 438  CONST_29  C31  C32  C26  C27     0.00   0.0  0
 438  CONST_30  C31  C30  C28  C27     0.00   0.0  0
 438  CONST_31  C32  C26  C27  C28     0.00   0.0  0
 438  CONST_32  C32  C31  C30  C28     0.00   0.0  0
 438  CONST_33  N23  C19  C18  C17   180.00   0.0  0
 438  CONST_34  N23  C19  C20  C21   180.00   0.0  0
 438  CONST_35  C5   C6   C7   C2    180.00   0.0  0
 438  CONST_36  C3   C8   C7   C2    180.00   0.0  0
 438  CONST_37  O15  C11  C10  C9    180.00   0.0  0
 438  CONST_38  O15  C11  C12  C13   180.00   0.0  0
 438  CONST_39  C21  N16  C17  O15   180.00   0.0  0
 438  CONST_40  C19  C18  C17  O15   180.00   0.0  0
 438  CONST_41  F22  C18  C17  N16   180.00   0.0  0
 438  CONST_42  F24  C20  C21  N16   180.00   0.0  0
 438  CONST_43  O25  C21  N16  C17   180.00   0.0  0
 438  CONST_44  F24  C20  C19  C18   180.00   0.0  0
 438  CONST_45  O25  C21  C20  C19   180.00   0.0  0
 438  CONST_46  F22  C18  C19  C20   180.00   0.0  0
 438  CONST_47  N23  C19  C18  F22     0.00   0.0  0
 438  CONST_48  F24  C20  C19  N23     0.00   0.0  0
 438  CONST_49  C28  C27  C26  O25   180.00   0.0  0
 438  CONST_50  C31  C32  C26  O25   180.00   0.0  0
 438  CONST_51  N29  C28  C27  C26   180.00   0.0  0
 438  CONST_52  C33  C32  C26  C27   180.00   0.0  0
 438  CONST_53  C31  C30  C28  N29   180.00   0.0  0
 438  CONST_54  C33  C32  C31  C30   180.00   0.0  0
 438  CONST_55  H5   C5   C4   C3    180.00   0.0  0
 438  CONST_56  H10  C10  C9   C3      0.00   0.0  0
 438  CONST_57  H14  C14  C9   C3      0.00   0.0  0
 438  CONST_58  H8   C8   C3   C4    180.00   0.0  0
 438  CONST_59  H6   C6   C5   C4    180.00   0.0  0
 438  CONST_60  H4   C4   C5   C6    180.00   0.0  0
 438  CONST_61  H13  C13  C14  C9    180.00   0.0  0
 438  CONST_62  H12  C12  C11  C10   180.00   0.0  0
 438  CONST_63  H31  C31  C32  C26   180.00   0.0  0
 438  CONST_64  H30  C30  C28  C27   180.00   0.0  0
 438  CONST_65  H27  C27  C28  C30   180.00   0.0  0
 438  CONST_66  C36  N29  C28  C27   180.00   0.0  0
 438  CONST_67  C37  N29  C28  C27     0.00   0.0  0
 438  CONST_68  C36  N29  C28  C30     0.00   0.0  0
 438  CONST_69  C37  N29  C28  C30   180.00   0.0  0
 438  CONST_70  H35  O34  C33  C32   180.00   0.0  0
 438  Var_01    C38  N23  C19  C18    22.44  30.0  2
 438  Var_02    C39  C38  N23  C19   167.44  30.0  1
 438  Var_03    C40  C41  N23  C19   166.16  30.0  1
 438  Var_04    C39  C40  C41  N23    34.87  30.0  1
 438  Var_05    N16  C17  O15  C11   -23.39  30.0  2
 438  Var_06    C27  C26  O25  C21    87.46  30.0  2
 438  Var_07    C6   C7   C2   N1     69.82  30.0  2
 438  Var_08    O34  C33  C32  C26  -166.00  30.0  2
 438  Var_09    HN1  N1   C2   C7   -177.84  30.0  3
 438  Var_10    H36  C36  N29  C28  -179.46  30.0  3
 438  Var_11    H37  C37  N29  C28  -177.54  30.0  3
 438  Var_12    H43  C43  N42  C39  -173.22  30.0  3
 438  Var_13    H44  C44  N42  C39   168.81  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
 438  chir_01  C39  C38  C40  N42  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
 438  plan-1  C2   0.020
 438  plan-1  C3   0.020
 438  plan-1  C4   0.020
 438  plan-1  C5   0.020
 438  plan-1  C6   0.020
 438  plan-1  C7   0.020
 438  plan-1  C8   0.020
 438  plan-1  C9   0.020
 438  plan-1  H5   0.020
 438  plan-1  H6   0.020
 438  plan-1  H8   0.020
 438  plan-1  H4   0.020
 438  plan-2  C3   0.020
 438  plan-2  C9   0.020
 438  plan-2  C10  0.020
 438  plan-2  C11  0.020
 438  plan-2  C12  0.020
 438  plan-2  C13  0.020
 438  plan-2  C14  0.020
 438  plan-2  O15  0.020
 438  plan-2  H10  0.020
 438  plan-2  H12  0.020
 438  plan-2  H13  0.020
 438  plan-2  H14  0.020
 438  plan-3  O15  0.020
 438  plan-3  N16  0.020
 438  plan-3  C17  0.020
 438  plan-3  C18  0.020
 438  plan-3  C19  0.020
 438  plan-3  C20  0.020
 438  plan-3  C21  0.020
 438  plan-3  F22  0.020
 438  plan-3  N23  0.020
 438  plan-3  F24  0.020
 438  plan-3  O25  0.020
 438  plan-4  O25  0.020
 438  plan-4  C26  0.020
 438  plan-4  C27  0.020
 438  plan-4  C28  0.020
 438  plan-4  N29  0.020
 438  plan-4  C30  0.020
 438  plan-4  C31  0.020
 438  plan-4  C32  0.020
 438  plan-4  C33  0.020
 438  plan-4  H27  0.020
 438  plan-4  H30  0.020
 438  plan-4  H31  0.020
 438  plan-5  C28  0.020
 438  plan-5  N29  0.020
 438  plan-5  C36  0.020
 438  plan-5  C37  0.020
 438  plan-6  C32  0.020
 438  plan-6  C33  0.020
 438  plan-6  O34  0.020
 438  plan-6  O35  0.020
 438  plan-6  H35  0.020

