# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 14:55:09 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: ~{N}-(4-methoxyphenyl)quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2ccnc3ccccc23)cc1
#
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
 8OF  8OF  ~{N}-(4-methoxyphenyl)quinolin-4-amine  ligand  33  19  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8OF
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
 8OF  C9   C  CR16  0  -0.253   4.2133   1.7955   0.6075
 8OF  C12  C  CR16  0  -0.259   5.1740   0.8110   0.3132
 8OF  C4   C  CR16  0  -0.315   2.8786   1.5136   0.4805
 8OF  C8   C  CR16  0  -0.294   4.7790  -0.4357  -0.0889
 8OF  C13  C  CR16  0  -0.294  -2.0860   1.3950  -0.7842
 8OF  C14  C  CR16  0  -0.277  -1.9007  -0.3298   0.8658
 8OF  C15  C  CR16  0  -0.336  -3.4570   1.2241  -0.8139
 8OF  C16  C  CR16  0  -0.379  -3.2744  -0.5281   0.8227
 8OF  C6   C  CR16  0  -0.413   0.7704  -1.3988  -0.5004
 8OF  C11  C  CR16  0  -0.090   1.8183  -2.2961  -0.7281
 8OF  C1   C  CR66  0   0.010   2.4413   0.2416   0.0496
 8OF  C3   C  CR66  0   0.182   3.4090  -0.7583  -0.2256
 8OF  C10  C  CR6   0   0.284  -1.2898   0.6193   0.0568
 8OF  C2   C  CR6   0   0.430   1.0566  -0.1010  -0.1144
 8OF  C17  C  CR6   0   0.377  -4.0654   0.2522  -0.0180
 8OF  C19  C  CH3   0  -0.438  -6.0639  -0.8291   0.6621
 8OF  N7   N  N     0  -0.462   3.0924  -2.0188  -0.6106
 8OF  N5   N  NH1   0  -0.785   0.0992   0.8403   0.1079
 8OF  O18  O  O2    0  -0.471  -5.4036   0.1432  -0.1229
 8OF  H1   H  HCR6  0   0.263   4.5283   2.7743   0.9430
 8OF  H2   H  HCR6  0   0.262   6.2267   1.0413   0.4126
 8OF  H3   H  HCR6  0   0.251   2.1664   2.2881   0.7344
 8OF  H4   H  HCR6  0   0.257   5.5062  -1.2073  -0.3085
 8OF  H5   H  HCR6  0   0.268  -1.6276   2.1428  -1.4201
 8OF  H6   H  HCR6  0   0.276  -1.3064  -0.9231   1.5491
 8OF  H7   H  HCR6  0   0.267  -4.0662   1.8360  -1.4673
 8OF  H8   H  HCR6  0   0.282  -3.7067  -1.2843   1.4639
 8OF  H9   H  HCR6  0   0.276  -0.2457  -1.7317  -0.6538
 8OF  H10  H  HCR6  0   0.256   1.5687  -3.3056  -1.0404
 8OF  H11  H  HCH3  0   0.229  -5.7205  -1.8414   0.4334
 8OF  H12  H  HCH3  0   0.229  -5.9348  -0.6479   1.7323
 8OF  H13  H  HCH3  0   0.260  -7.1214  -0.7556   0.4211
 8OF  H14  H  HNH1  0   0.406   0.3849   1.8049   0.0666

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
 8OF  C8   C12  aromatic  1.368  0.020  1.368
 8OF  C8   C3   aromatic  1.414  0.020  1.414
 8OF  N7   C3   aromatic  1.355  0.020  1.355
 8OF  N7   C11  aromatic  1.309  0.020  1.309
 8OF  C12  C9   aromatic  1.407  0.020  1.407
 8OF  C3   C1   aromatic  1.418  0.020  1.418
 8OF  C11  C6   aromatic  1.398  0.020  1.398
 8OF  C9   C4   aromatic  1.370  0.020  1.370
 8OF  C1   C4   aromatic  1.412  0.020  1.412
 8OF  C1   C2   aromatic  1.436  0.020  1.436
 8OF  C6   C2   aromatic  1.384  0.020  1.384
 8OF  C2   N5   single    1.361  0.020  1.361
 8OF  N5   C10  single    1.407  0.020  1.407
 8OF  C10  C14  aromatic  1.389  0.020  1.389
 8OF  C10  C13  aromatic  1.394  0.020  1.394
 8OF  C14  C16  aromatic  1.389  0.020  1.389
 8OF  C13  C15  aromatic  1.382  0.020  1.382
 8OF  C16  C17  aromatic  1.393  0.020  1.393
 8OF  C15  C17  aromatic  1.396  0.020  1.396
 8OF  C17  O18  single    1.347  0.020  1.347
 8OF  O18  C19  single    1.413  0.020  1.413
 8OF  C9   H1   single    0.930  0.020  1.080
 8OF  C12  H2   single    0.930  0.020  1.080
 8OF  C4   H3   single    0.930  0.020  1.080
 8OF  C8   H4   single    0.930  0.020  1.080
 8OF  C13  H5   single    0.930  0.020  1.080
 8OF  C14  H6   single    0.930  0.020  1.080
 8OF  C15  H7   single    0.930  0.020  1.080
 8OF  C16  H8   single    0.930  0.020  1.080
 8OF  C6   H9   single    0.930  0.020  1.080
 8OF  C11  H10  single    0.930  0.020  1.080
 8OF  C19  H11  single    0.970  0.020  1.090
 8OF  C19  H12  single    0.970  0.020  1.090
 8OF  C19  H13  single    0.970  0.020  1.090
 8OF  N5   H14  single    0.860  0.020  1.020

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
 8OF  H1   C9   C4   119.92  3.000
 8OF  H1   C9   C12  119.95  3.000
 8OF  C4   C9   C12  120.13  3.000
 8OF  H2   C12  C8   120.12  3.000
 8OF  H2   C12  C9   119.75  3.000
 8OF  C8   C12  C9   120.14  3.000
 8OF  H3   C4   C1   120.81  3.000
 8OF  H3   C4   C9   118.17  3.000
 8OF  C1   C4   C9   121.01  3.000
 8OF  H4   C8   C3   117.94  3.000
 8OF  H4   C8   C12  121.00  3.000
 8OF  C3   C8   C12  121.06  3.000
 8OF  H5   C13  C10  119.77  3.000
 8OF  H5   C13  C15  119.51  3.000
 8OF  C10  C13  C15  120.72  3.000
 8OF  H6   C14  C10  120.04  3.000
 8OF  H6   C14  C16  118.98  3.000
 8OF  C10  C14  C16  120.98  3.000
 8OF  H7   C15  C17  119.49  3.000
 8OF  H7   C15  C13  120.09  3.000
 8OF  C17  C15  C13  120.42  3.000
 8OF  H8   C16  C17  121.49  3.000
 8OF  H8   C16  C14  118.48  3.000
 8OF  C17  C16  C14  120.02  3.000
 8OF  H9   C6   C2   121.54  3.000
 8OF  H9   C6   C11  118.96  3.000
 8OF  C2   C6   C11  119.49  3.000
 8OF  H10  C11  N7   116.52  3.000
 8OF  H10  C11  C6   118.11  3.000
 8OF  N7   C11  C6   125.37  3.000
 8OF  C2   C1   C3   117.88  3.000
 8OF  C2   C1   C4   123.25  3.000
 8OF  C3   C1   C4   118.87  3.000
 8OF  N7   C3   C1   123.45  3.000
 8OF  C1   C3   C8   118.78  3.000
 8OF  N7   C3   C8   117.77  3.000
 8OF  N5   C10  C14  121.35  3.000
 8OF  C14  C10  C13  118.72  3.000
 8OF  N5   C10  C13  119.89  3.000
 8OF  N5   C2   C1   119.66  3.000
 8OF  N5   C2   C6   123.28  3.000
 8OF  C1   C2   C6   117.07  3.000
 8OF  O18  C17  C16  124.46  3.000
 8OF  O18  C17  C15  116.43  3.000
 8OF  C16  C17  C15  119.12  3.000
 8OF  H13  C19  H12  108.71  3.000
 8OF  H13  C19  H11  108.77  3.000
 8OF  H12  C19  H11  108.73  3.000
 8OF  H13  C19  O18  106.55  3.000
 8OF  H12  C19  O18  112.00  3.000
 8OF  H11  C19  O18  111.97  3.000
 8OF  C3   N7   C11  116.73  3.000
 8OF  H14  N5   C2   117.15  3.000
 8OF  H14  N5   C10  115.40  3.000
 8OF  C2   N5   C10  125.44  3.000
 8OF  C19  O18  C17  118.47  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
 8OF  CONST_01  C3   C8   C12  C9      0.00   0.0  0
 8OF  CONST_02  C3   C1   C4   C9      0.00   0.0  0
 8OF  CONST_03  C2   C1   C4   C9    180.00   0.0  0
 8OF  CONST_04  N7   C3   C8   C12   180.00   0.0  0
 8OF  CONST_05  C1   C3   C8   C12     0.00   0.0  0
 8OF  CONST_06  C1   C4   C9   C12     0.00   0.0  0
 8OF  CONST_07  C8   C12  C9   C4      0.00   0.0  0
 8OF  CONST_08  C8   C3   C1   C4      0.00   0.0  0
 8OF  CONST_09  N7   C3   C1   C4    180.00   0.0  0
 8OF  CONST_10  C6   C2   C1   C4    180.00   0.0  0
 8OF  CONST_11  C11  N7   C3   C8    180.00   0.0  0
 8OF  CONST_12  C2   C1   C3   C8    180.00   0.0  0
 8OF  CONST_13  C16  C14  C10  C13     0.00   0.0  0
 8OF  CONST_14  C16  C17  C15  C13     0.00   0.0  0
 8OF  CONST_15  C15  C13  C10  C14     0.00   0.0  0
 8OF  CONST_16  C15  C17  C16  C14     0.00   0.0  0
 8OF  CONST_17  C3   N7   C11  C6      0.00   0.0  0
 8OF  CONST_18  C3   C1   C2   C6      0.00   0.0  0
 8OF  CONST_19  C1   C3   N7   C11     0.00   0.0  0
 8OF  CONST_20  C1   C2   C6   C11     0.00   0.0  0
 8OF  CONST_21  C17  C16  C14  C10     0.00   0.0  0
 8OF  CONST_22  C17  C15  C13  C10     0.00   0.0  0
 8OF  CONST_23  N7   C3   C1   C2      0.00   0.0  0
 8OF  CONST_24  N7   C11  C6   C2      0.00   0.0  0
 8OF  CONST_25  N5   C2   C1   C4      0.00   0.0  0
 8OF  CONST_26  O18  C17  C15  C13   180.00   0.0  0
 8OF  CONST_27  O18  C17  C16  C14   180.00   0.0  0
 8OF  CONST_28  N5   C10  C13  C15   180.00   0.0  0
 8OF  CONST_29  N5   C10  C14  C16   180.00   0.0  0
 8OF  CONST_30  N5   C2   C6   C11   180.00   0.0  0
 8OF  CONST_31  N5   C2   C1   C3    180.00   0.0  0
 8OF  CONST_32  H4   C8   C12  C9    180.00   0.0  0
 8OF  CONST_33  H3   C4   C9   C12   180.00   0.0  0
 8OF  CONST_34  H2   C12  C9   C4    180.00   0.0  0
 8OF  CONST_35  H1   C9   C12  C8    180.00   0.0  0
 8OF  CONST_36  H6   C14  C10  C13   180.00   0.0  0
 8OF  CONST_37  H5   C13  C10  C14   180.00   0.0  0
 8OF  CONST_38  H8   C16  C17  C15   180.00   0.0  0
 8OF  CONST_39  H7   C15  C17  C16   180.00   0.0  0
 8OF  CONST_40  H9   C6   C2   C1    180.00   0.0  0
 8OF  CONST_41  H10  C11  N7   C3    180.00   0.0  0
 8OF  Var_01    C2   N5   C10  C13  -124.42  30.0  2
 8OF  Var_02    C10  N5   C2   C6      3.88  30.0  2
 8OF  Var_03    H11  C19  O18  C17   -60.68  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
 8OF  plan-1  C13  0.020
 8OF  plan-1  C14  0.020
 8OF  plan-1  C15  0.020
 8OF  plan-1  C16  0.020
 8OF  plan-1  C10  0.020
 8OF  plan-1  C17  0.020
 8OF  plan-1  N5   0.020
 8OF  plan-1  O18  0.020
 8OF  plan-1  H5   0.020
 8OF  plan-1  H6   0.020
 8OF  plan-1  H7   0.020
 8OF  plan-1  H8   0.020
 8OF  plan-2  C9   0.020
 8OF  plan-2  C12  0.020
 8OF  plan-2  C4   0.020
 8OF  plan-2  C8   0.020
 8OF  plan-2  C6   0.020
 8OF  plan-2  C11  0.020
 8OF  plan-2  C1   0.020
 8OF  plan-2  C3   0.020
 8OF  plan-2  C2   0.020
 8OF  plan-2  N7   0.020
 8OF  plan-2  N5   0.020
 8OF  plan-2  H1   0.020
 8OF  plan-2  H2   0.020
 8OF  plan-2  H3   0.020
 8OF  plan-2  H4   0.020
 8OF  plan-2  H9   0.020
 8OF  plan-2  H10  0.020

