# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:09:11 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3
#
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
 GDH  GDH  7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine  ligand  54  28  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GDH
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
 GDH  C4   C  CR16  0  -0.408  -1.8164   4.3664   0.1785
 GDH  C5   C  CR16  0  -0.237  -0.5204   4.7555   0.4775
 GDH  C6   C  CR16  0  -0.406   0.5263   3.8470   0.5067
 GDH  C7   C  CR6   0   0.414   0.2547   2.5105   0.2248
 GDH  C10  C  CR6   0   0.190   3.3433   0.5891   0.2565
 GDH  C15  C  CR16  0  -0.072   5.4188  -0.3365   0.3454
 GDH  C17  C  CR6   0  -0.217  -1.0404   2.0838  -0.0840
 GDH  C20  C  CR16  0  -0.308  -1.0248  -1.2675  -1.8088
 GDH  C21  C  CR6   0   0.087  -1.6661  -2.0896  -0.8878
 GDH  C22  C  CH2   0  -0.533  -1.8325  -3.5558  -1.1753
 GDH  C26  C  CH2   0  -0.535  -2.8170  -2.3655   1.3481
 GDH  C28  C  CR16  0  -0.358  -1.9363  -0.1668   0.5356
 GDH  C3   C  CR6   0   0.379  -2.0743   3.0239  -0.1033
 GDH  O8   O  O2    0  -0.471   1.1829   1.5374   0.2349
 GDH  C9   C  CH2   0  -0.203   2.5372   1.8473   0.4360
 GDH  C11  C  CR16  0  -0.390   2.7733  -0.6180  -0.1268
 GDH  C12  C  CR6   0   0.203   3.5854  -1.7380  -0.2783
 GDH  C14  C  CR16  0  -0.368   4.9451  -1.5828  -0.0301
 GDH  N16  N  N     0  -0.438   4.6442   0.7306   0.4892
 GDH  C18  C  CR6   0   0.132  -1.2869   0.6529  -0.3832
 GDH  C19  C  CR16  0  -0.291  -0.8336   0.0852  -1.5671
 GDH  C23  C  CH2   0  -0.309  -1.1330  -4.4843  -0.1714
 GDH  N24  N  NH1   0  -0.576  -1.7765  -4.6775   1.1104
 GDH  C25  C  CH2   0  -0.303  -1.9501  -3.4940   1.9262
 GDH  C27  C  CR6   0   0.121  -2.1315  -1.5250   0.3065
 GDH  H1   H  HCR6  0   0.276  -2.6013   5.1087   0.1645
 GDH  H2   H  HCR6  0   0.263  -0.3202   5.7967   0.6940
 GDH  H3   H  HCR6  0   0.278   1.5234   4.1850   0.7525
 GDH  H4   H  HCH3  0   0.262   3.1244  -3.1722  -1.7962
 GDH  H5   H  HCH3  0   0.254   3.5224  -3.8886  -0.2414
 GDH  H6   H  HCH3  0   0.247   1.9509  -3.1186  -0.4899
 GDH  H7   H  HCR6  0   0.261   6.4758  -0.1952   0.5426
 GDH  H8   H  HCR6  0   0.241  -0.6602  -1.6947  -2.7358
 GDH  H9   H  HCH2  0   0.238  -2.8966  -3.8185  -1.2123
 GDH  H10  H  HCH2  0   0.246  -1.4336  -3.7677  -2.1701
 GDH  H11  H  HCH2  0   0.239  -3.7359  -2.8039   0.9405
 GDH  H12  H  HCH2  0   0.246  -3.1309  -1.7212   2.1731
 GDH  H13  H  HCR6  0   0.234  -2.2888   0.2625   1.4670
 GDH  H14  H  HCH3  0   0.259  -5.2518   2.8614  -0.7489
 GDH  H15  H  HCH3  0   0.229  -4.5709   3.9106   0.5064
 GDH  H16  H  HCH3  0   0.229  -4.2289   4.2342  -1.2075
 GDH  H17  H  HCH2  0   0.249   2.7119   2.2491   1.4410
 GDH  H18  H  HCH2  0   0.250   2.8836   2.6026  -0.2798
 GDH  H19  H  HCR6  0   0.280   1.7090  -0.6955  -0.3079
 GDH  H20  H  HCR6  0   0.261   5.6302  -2.4154  -0.1241
 GDH  H21  H  HCR6  0   0.238  -0.3226   0.6951  -2.3020
 GDH  H22  H  HCH2  0   0.237  -1.0299  -5.4680  -0.6356
 GDH  H23  H  HCH2  0   0.221  -0.1150  -4.1200   0.0033
 GDH  H24  H  HNH1  0   0.340  -2.6763  -5.1203   0.9680
 GDH  H26  H  HCH2  0   0.220  -0.9616  -3.0931   2.1724
 GDH  H27  H  HCH2  0   0.236  -2.3974  -3.8123   2.8707
 GDH  O2   O  O2    0  -0.461  -3.2919   2.5466  -0.4177
 GDH  C13  C  CH3   0  -0.733   3.0144  -3.0506  -0.7168
 GDH  C1   C  CH3   0  -0.438  -4.3810   3.4469  -0.4650

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
 GDH  C14  C15  aromatic  1.385  0.020  1.385
 GDH  C14  C12  aromatic  1.391  0.020  1.391
 GDH  C13  C12  single    1.497  0.020  1.497
 GDH  C15  N16  aromatic  1.326  0.020  1.326
 GDH  C12  C11  aromatic  1.392  0.020  1.392
 GDH  N16  C10  aromatic  1.329  0.020  1.329
 GDH  C11  C10  aromatic  1.389  0.020  1.389
 GDH  C10  C9   single    1.505  0.020  1.505
 GDH  C9   O8   single    1.404  0.020  1.404
 GDH  C22  C23  single    1.536  0.020  1.536
 GDH  C22  C21  single    1.503  0.020  1.503
 GDH  N24  C23  single    1.447  0.020  1.447
 GDH  N24  C25  single    1.448  0.020  1.448
 GDH  C26  C27  single    1.504  0.020  1.504
 GDH  C26  C25  single    1.536  0.020  1.536
 GDH  O8   C7   single    1.345  0.020  1.345
 GDH  C21  C27  aromatic  1.401  0.020  1.401
 GDH  C21  C20  aromatic  1.391  0.020  1.391
 GDH  C27  C28  aromatic  1.391  0.020  1.391
 GDH  C20  C19  aromatic  1.387  0.020  1.387
 GDH  C28  C18  aromatic  1.392  0.020  1.392
 GDH  C19  C18  aromatic  1.389  0.020  1.389
 GDH  C7   C6   aromatic  1.393  0.020  1.393
 GDH  C7   C17  aromatic  1.398  0.020  1.398
 GDH  C18  C17  single    1.482  0.020  1.482
 GDH  C6   C5   aromatic  1.386  0.020  1.386
 GDH  C17  C3   aromatic  1.398  0.020  1.398
 GDH  C5   C4   aromatic  1.386  0.020  1.386
 GDH  C3   C4   aromatic  1.396  0.020  1.396
 GDH  C3   O2   single    1.345  0.020  1.345
 GDH  O2   C1   single    1.414  0.020  1.414
 GDH  C4   H1   single    0.930  0.020  1.080
 GDH  C5   H2   single    0.930  0.020  1.080
 GDH  C6   H3   single    0.930  0.020  1.080
 GDH  C13  H4   single    0.970  0.020  1.090
 GDH  C13  H5   single    0.970  0.020  1.090
 GDH  C13  H6   single    0.970  0.020  1.090
 GDH  C15  H7   single    0.930  0.020  1.080
 GDH  C20  H8   single    0.930  0.020  1.080
 GDH  C22  H9   single    0.970  0.020  1.090
 GDH  C22  H10  single    0.970  0.020  1.090
 GDH  C26  H11  single    0.970  0.020  1.090
 GDH  C26  H12  single    0.970  0.020  1.090
 GDH  C28  H13  single    0.930  0.020  1.080
 GDH  C1   H14  single    0.970  0.020  1.090
 GDH  C1   H15  single    0.970  0.020  1.090
 GDH  C1   H16  single    0.970  0.020  1.090
 GDH  C9   H17  single    0.970  0.020  1.090
 GDH  C9   H18  single    0.970  0.020  1.090
 GDH  C11  H19  single    0.930  0.020  1.080
 GDH  C14  H20  single    0.930  0.020  1.080
 GDH  C19  H21  single    0.930  0.020  1.080
 GDH  C23  H22  single    0.970  0.020  1.090
 GDH  C23  H23  single    0.970  0.020  1.090
 GDH  N24  H24  single    0.890  0.020  1.040
 GDH  C25  H26  single    0.970  0.020  1.090
 GDH  C25  H27  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
 GDH  H1   C4   C3   121.60  3.000
 GDH  H1   C4   C5   119.29  3.000
 GDH  C3   C4   C5   119.11  3.000
 GDH  H2   C5   C6   119.12  3.000
 GDH  H2   C5   C4   119.10  3.000
 GDH  C6   C5   C4   121.78  3.000
 GDH  H3   C6   C7   121.73  3.000
 GDH  H3   C6   C5   119.75  3.000
 GDH  C7   C6   C5   118.52  3.000
 GDH  O8   C7   C17  114.84  3.000
 GDH  C17  C7   C6   121.22  3.000
 GDH  O8   C7   C6   123.94  3.000
 GDH  N16  C10  C11  122.86  3.000
 GDH  C11  C10  C9   122.66  3.000
 GDH  N16  C10  C9   114.48  3.000
 GDH  H7   C15  N16  116.40  3.000
 GDH  H7   C15  C14  119.99  3.000
 GDH  N16  C15  C14  123.61  3.000
 GDH  C18  C17  C3   121.56  3.000
 GDH  C3   C17  C7   118.89  3.000
 GDH  C18  C17  C7   119.55  3.000
 GDH  H8   C20  C19  119.14  3.000
 GDH  H8   C20  C21  119.24  3.000
 GDH  C19  C20  C21  121.62  3.000
 GDH  C27  C21  C22  121.29  3.000
 GDH  C27  C21  C20  118.66  3.000
 GDH  C22  C21  C20  120.05  3.000
 GDH  H10  C22  H9   106.09  3.000
 GDH  H10  C22  C23  108.15  3.000
 GDH  H9   C22  C23  108.61  3.000
 GDH  H10  C22  C21  108.84  3.000
 GDH  H9   C22  C21  110.33  3.000
 GDH  C23  C22  C21  114.47  3.000
 GDH  H12  C26  H11  106.00  3.000
 GDH  H12  C26  C27  108.93  3.000
 GDH  H11  C26  C27  110.36  3.000
 GDH  H12  C26  C25  108.12  3.000
 GDH  H11  C26  C25  108.61  3.000
 GDH  C27  C26  C25  114.46  3.000
 GDH  H13  C28  C27  118.84  3.000
 GDH  H13  C28  C18  119.03  3.000
 GDH  C27  C28  C18  122.12  3.000
 GDH  O2   C3   C17  115.74  3.000
 GDH  O2   C3   C4   123.77  3.000
 GDH  C17  C3   C4   120.49  3.000
 GDH  C9   O8   C7   120.48  3.000
 GDH  H18  C9   H17  107.19  3.000
 GDH  H18  C9   O8   111.30  3.000
 GDH  H17  C9   O8   111.47  3.000
 GDH  H18  C9   C10  109.20  3.000
 GDH  H17  C9   C10  109.29  3.000
 GDH  O8   C9   C10  108.36  3.000
 GDH  H19  C11  C12  119.87  3.000
 GDH  H19  C11  C10  120.79  3.000
 GDH  C12  C11  C10  119.34  3.000
 GDH  C14  C12  C11  117.47  3.000
 GDH  C11  C12  C13  120.99  3.000
 GDH  C14  C12  C13  121.53  3.000
 GDH  H20  C14  C12  121.16  3.000
 GDH  H20  C14  C15  119.95  3.000
 GDH  C12  C14  C15  118.89  3.000
 GDH  C15  N16  C10  117.83  3.000
 GDH  C19  C18  C28  118.30  3.000
 GDH  C19  C18  C17  120.81  3.000
 GDH  C28  C18  C17  120.85  3.000
 GDH  H21  C19  C18  120.14  3.000
 GDH  H21  C19  C20  119.72  3.000
 GDH  C18  C19  C20  120.14  3.000
 GDH  H23  C23  H22  106.23  3.000
 GDH  H23  C23  N24  108.45  3.000
 GDH  H22  C23  N24  107.34  3.000
 GDH  H23  C23  C22  109.05  3.000
 GDH  H22  C23  C22  108.03  3.000
 GDH  N24  C23  C22  117.20  3.000
 GDH  H24  N24  C25  109.27  3.000
 GDH  H24  N24  C23  109.19  3.000
 GDH  C25  N24  C23  116.31  3.000
 GDH  H27  C25  H26  106.38  3.000
 GDH  H27  C25  N24  107.34  3.000
 GDH  H26  C25  N24  108.53  3.000
 GDH  H27  C25  C26  107.96  3.000
 GDH  H26  C25  C26  108.98  3.000
 GDH  N24  C25  C26  117.14  3.000
 GDH  C28  C27  C26  119.71  3.000
 GDH  C28  C27  C21  119.16  3.000
 GDH  C26  C27  C21  121.12  3.000
 GDH  C3   O2   C1   118.63  3.000
 GDH  H6   C13  H5   108.44  3.000
 GDH  H6   C13  H4   107.29  3.000
 GDH  H5   C13  H4   107.38  3.000
 GDH  H6   C13  C12  111.47  3.000
 GDH  H5   C13  C12  111.64  3.000
 GDH  H4   C13  C12  110.42  3.000
 GDH  H16  C1   H15  108.81  3.000
 GDH  H16  C1   H14  108.79  3.000
 GDH  H15  C1   H14  108.75  3.000
 GDH  H16  C1   O2   111.98  3.000
 GDH  H15  C1   O2   111.98  3.000
 GDH  H14  C1   O2   106.43  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
 GDH  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 GDH  CONST_02  C7   C17  C3   C4      0.00   0.0  0
 GDH  CONST_03  C18  C17  C3   C4    180.00   0.0  0
 GDH  CONST_04  C17  C7   C6   C5      0.00   0.0  0
 GDH  CONST_05  C17  C3   C4   C5      0.00   0.0  0
 GDH  CONST_06  C18  C17  C7   C6    180.00   0.0  0
 GDH  CONST_07  C3   C17  C7   C6      0.00   0.0  0
 GDH  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 GDH  CONST_11  C14  C15  N16  C10     0.00   0.0  0
 GDH  CONST_12  C14  C12  C11  C10     0.00   0.0  0
 GDH  CONST_13  C11  C12  C14  C15     0.00   0.0  0
 GDH  CONST_14  C11  C10  N16  C15     0.00   0.0  0
 GDH  CONST_15  C27  C28  C18  C17   180.00   0.0  0
 GDH  CONST_16  C20  C19  C18  C17   180.00   0.0  0
 GDH  CONST_17  C28  C18  C19  C20     0.00   0.0  0
 GDH  CONST_18  C18  C19  C20  C21     0.00   0.0  0
 GDH  CONST_21  N16  C15  C14  C12     0.00   0.0  0
 GDH  CONST_22  N16  C10  C11  C12     0.00   0.0  0
 GDH  CONST_23  C27  C28  C18  C19     0.00   0.0  0
 GDH  CONST_24  O8   C7   C6   C5    180.00   0.0  0
 GDH  CONST_25  O2   C3   C4   C5    180.00   0.0  0
 GDH  CONST_26  O2   C3   C17  C7    180.00   0.0  0
 GDH  CONST_27  C13  C12  C11  C10   180.00   0.0  0
 GDH  CONST_28  C15  C14  C12  C13   180.00   0.0  0
 GDH  CONST_29  C9   C10  N16  C15   180.00   0.0  0
 GDH  CONST_30  C18  C17  C3   O2      0.00   0.0  0
 GDH  CONST_31  O8   C7   C17  C3    180.00   0.0  0
 GDH  CONST_32  C18  C17  C7   O8      0.00   0.0  0
 GDH  CONST_33  C12  C11  C10  C9    180.00   0.0  0
 GDH  CONST_34  H3   C6   C5   C4    180.00   0.0  0
 GDH  CONST_35  H1   C4   C5   C6    180.00   0.0  0
 GDH  CONST_36  H2   C5   C6   C7    180.00   0.0  0
 GDH  CONST_37  H7   C15  N16  C10   180.00   0.0  0
 GDH  CONST_38  H13  C28  C18  C17     0.00   0.0  0
 GDH  CONST_39  H21  C19  C18  C17     0.00   0.0  0
 GDH  CONST_40  H20  C14  C12  C11   180.00   0.0  0
 GDH  CONST_41  H19  C11  C12  C14   180.00   0.0  0
 GDH  CONST_42  H8   C20  C19  C18   180.00   0.0  0
 GDH  Var_01    C10  C9   O8   C7   -174.30  30.0  2
 GDH  Var_02    N16  C10  C9   O8   -176.68  30.0  2
 GDH  Var_03    H4   C13  C12  C11    95.46  30.0  2
 GDH  Var_04    H14  C1   O2   C3    179.15  30.0  3

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
 GDH  plan-1  C4   0.020
 GDH  plan-1  C5   0.020
 GDH  plan-1  C6   0.020
 GDH  plan-1  C7   0.020
 GDH  plan-1  C17  0.020
 GDH  plan-1  C3   0.020
 GDH  plan-1  O8   0.020
 GDH  plan-1  C18  0.020
 GDH  plan-1  H1   0.020
 GDH  plan-1  H2   0.020
 GDH  plan-1  H3   0.020
 GDH  plan-1  O2   0.020
 GDH  plan-2  C10  0.020
 GDH  plan-2  C15  0.020
 GDH  plan-2  C9   0.020
 GDH  plan-2  C11  0.020
 GDH  plan-2  C12  0.020
 GDH  plan-2  C14  0.020
 GDH  plan-2  N16  0.020
 GDH  plan-2  H7   0.020
 GDH  plan-2  H19  0.020
 GDH  plan-2  H20  0.020
 GDH  plan-2  C13  0.020
 GDH  plan-3  C17  0.020
 GDH  plan-3  C20  0.020
 GDH  plan-3  C21  0.020
 GDH  plan-3  C22  0.020
 GDH  plan-3  C26  0.020
 GDH  plan-3  C28  0.020
 GDH  plan-3  C18  0.020
 GDH  plan-3  C19  0.020
 GDH  plan-3  C27  0.020
 GDH  plan-3  H8   0.020
 GDH  plan-3  H13  0.020
 GDH  plan-3  H21  0.020

