# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:00:55 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(n2ccnc2)c3cccc(O)c3n1
#
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
 96R  96R  2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol  ligand  27  17  .  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_96R
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
 96R  C1   C  CR16  0  -0.358  -0.0703   1.9212   0.1288
 96R  C2   C  CR16  0  -0.252  -1.1394   2.7796   0.1465
 96R  C3   C  CR16  0  -0.365  -2.4608   2.3079   0.0540
 96R  C4   C  CR6   0   0.326  -2.7019   0.9598  -0.0387
 96R  C5   C  CR66  0   0.108  -1.6157   0.0427  -0.0507
 96R  C6   C  CR66  0   0.070  -0.2966   0.5330   0.0142
 96R  C7   C  CR6   0   0.428   0.7167  -0.4690  -0.0210
 96R  C8   C  CR16  0  -0.431   0.3887  -1.7869  -0.0660
 96R  C9   C  CR6   0   0.481  -0.9880  -2.1618  -0.1025
 96R  N10  N  N     0  -0.539  -1.9451  -1.2647  -0.1128
 96R  O11  O  OH1   0  -0.628  -3.9495   0.4740  -0.1120
 96R  N12  N  NH2   0  -0.838  -1.3166  -3.4725  -0.1076
 96R  N14  N  NR5   0  -0.528   2.0753  -0.0977   0.0060
 96R  C15  C  CR15  0  -0.112   3.0310  -0.5641   0.8753
 96R  C16  C  CR15  0  -0.210   4.1955   0.0191   0.4787
 96R  N17  N  N     0  -0.437   3.9818   0.8151  -0.6143
 96R  C18  C  CR15  0   0.075   2.7084   0.7261  -0.8722
 96R  H1   H  HCR6  0   0.263   0.9342   2.3106   0.2183
 96R  H2   H  HCR6  0   0.260  -0.9707   3.8442   0.2375
 96R  H3   H  HCR6  0   0.266  -3.2886   3.0054   0.0675
 96R  H4   H  HCR6  0   0.296   1.1572  -2.5481  -0.0988
 96R  H5   H  HOH1  0   0.466  -3.8742  -0.4943  -0.1557
 96R  H6   H  HNH2  0   0.404  -0.6174  -4.1530  -0.3509
 96R  H7   H  HNH2  0   0.394  -2.2641  -3.7205  -0.3388
 96R  H8   H  HCR5  0   0.303   2.7918  -1.2305   1.6868
 96R  H9   H  HCR5  0   0.261   5.1716  -0.0889   0.9252
 96R  H10  H  HCR5  0   0.298   2.1850   1.2060  -1.6853

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
 96R  N12  C9   single    1.351  0.020  1.351
 96R  C18  N17  aromatic  1.302  0.020  1.302
 96R  C18  N14  aromatic  1.360  0.020  1.360
 96R  C9   C8   aromatic  1.427  0.020  1.427
 96R  C9   N10  aromatic  1.312  0.020  1.312
 96R  C8   C7   aromatic  1.359  0.020  1.359
 96R  N17  C16  aromatic  1.369  0.020  1.369
 96R  N10  C5   aromatic  1.350  0.020  1.350
 96R  C7   N14  single    1.409  0.020  1.409
 96R  C7   C6   aromatic  1.426  0.020  1.426
 96R  N14  C15  aromatic  1.374  0.020  1.374
 96R  C5   C6   aromatic  1.409  0.020  1.409
 96R  C5   C4   aromatic  1.422  0.020  1.422
 96R  C16  C15  aromatic  1.361  0.020  1.361
 96R  C6   C1   aromatic  1.411  0.020  1.411
 96R  O11  C4   single    1.341  0.020  1.341
 96R  C4   C3   aromatic  1.373  0.020  1.373
 96R  C1   C2   aromatic  1.371  0.020  1.371
 96R  C3   C2   aromatic  1.406  0.020  1.406
 96R  C1   H1   single    0.930  0.020  1.080
 96R  C2   H2   single    0.930  0.020  1.080
 96R  C3   H3   single    0.930  0.020  1.080
 96R  C8   H4   single    0.930  0.020  1.080
 96R  O11  H5   single    0.850  0.020  0.980
 96R  N12  H6   single    0.890  0.020  1.040
 96R  N12  H7   single    0.890  0.020  1.040
 96R  C15  H8   single    0.930  0.020  1.080
 96R  C16  H9   single    0.930  0.020  1.080
 96R  C18  H10  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
 96R  H1   C1   C6   120.67  3.000
 96R  H1   C1   C2   119.86  3.000
 96R  C6   C1   C2   119.46  3.000
 96R  H2   C2   C3   118.83  3.000
 96R  H2   C2   C1   119.71  3.000
 96R  C3   C2   C1   121.46  3.000
 96R  H3   C3   C4   119.96  3.000
 96R  H3   C3   C2   120.11  3.000
 96R  C4   C3   C2   119.93  3.000
 96R  O11  C4   C5   118.47  3.000
 96R  O11  C4   C3   121.53  3.000
 96R  C5   C4   C3   120.00  3.000
 96R  N10  C5   C6   124.60  3.000
 96R  C6   C5   C4   119.38  3.000
 96R  N10  C5   C4   116.03  3.000
 96R  C7   C6   C5   114.82  3.000
 96R  C5   C6   C1   119.75  3.000
 96R  C7   C6   C1   125.42  3.000
 96R  N14  C7   C8   119.28  3.000
 96R  N14  C7   C6   119.98  3.000
 96R  C8   C7   C6   120.73  3.000
 96R  H4   C8   C9   119.96  3.000
 96R  H4   C8   C7   120.78  3.000
 96R  C9   C8   C7   119.24  3.000
 96R  N12  C9   N10  119.07  3.000
 96R  N10  C9   C8   121.62  3.000
 96R  N12  C9   C8   119.30  3.000
 96R  C9   N10  C5   118.95  3.000
 96R  H5   O11  C4   106.93  3.000
 96R  H7   N12  H6   115.62  3.000
 96R  H7   N12  C9   117.96  3.000
 96R  H6   N12  C9   119.22  3.000
 96R  C18  N14  C15  106.88  3.000
 96R  C15  N14  C7   126.42  3.000
 96R  C18  N14  C7   126.59  3.000
 96R  H8   C15  C16  132.43  3.000
 96R  H8   C15  N14  122.17  3.000
 96R  C16  C15  N14  105.38  3.000
 96R  H9   C16  N17  122.00  3.000
 96R  H9   C16  C15  127.62  3.000
 96R  N17  C16  C15  110.38  3.000
 96R  C18  N17  C16  105.72  3.000
 96R  H10  C18  N17  126.36  3.000
 96R  H10  C18  N14  121.99  3.000
 96R  N17  C18  N14  111.63  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
 96R  CONST_01  C8   C7   C6   C1   180.00  0.0  0
 96R  CONST_02  N14  C7   C6   C1     0.00  0.0  0
 96R  CONST_03  N10  C5   C6   C1   180.00  0.0  0
 96R  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 96R  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 96R  CONST_06  C7   C6   C1   C2   180.00  0.0  0
 96R  CONST_07  C5   C6   C1   C2     0.00  0.0  0
 96R  CONST_08  C5   C4   C3   C2     0.00  0.0  0
 96R  CONST_09  N10  C5   C4   C3   180.00  0.0  0
 96R  CONST_10  C6   C5   C4   C3     0.00  0.0  0
 96R  CONST_11  C6   C1   C2   C3     0.00  0.0  0
 96R  CONST_12  C9   N10  C5   C4   180.00  0.0  0
 96R  CONST_13  C7   C6   C5   C4   180.00  0.0  0
 96R  CONST_14  C8   C9   N10  C5     0.00  0.0  0
 96R  CONST_15  C8   C7   C6   C5     0.00  0.0  0
 96R  CONST_16  N14  C7   C6   C5   180.00  0.0  0
 96R  CONST_17  C9   C8   C7   C6     0.00  0.0  0
 96R  CONST_20  C9   N10  C5   C6     0.00  0.0  0
 96R  CONST_21  N10  C9   C8   C7     0.00  0.0  0
 96R  CONST_22  N17  C18  N14  C7   180.00  0.0  0
 96R  CONST_23  C16  C15  N14  C7   180.00  0.0  0
 96R  CONST_24  N10  C5   C6   C7     0.00  0.0  0
 96R  CONST_27  N14  C7   C8   C9   180.00  0.0  0
 96R  CONST_28  C16  N17  C18  N14    0.00  0.0  0
 96R  CONST_29  N17  C16  C15  N14    0.00  0.0  0
 96R  CONST_30  N17  C18  N14  C15    0.00  0.0  0
 96R  CONST_31  C18  N17  C16  C15    0.00  0.0  0
 96R  CONST_32  C18  N14  C15  C16    0.00  0.0  0
 96R  CONST_33  O11  C4   C3   C2   180.00  0.0  0
 96R  CONST_34  N12  C9   N10  C5   180.00  0.0  0
 96R  CONST_35  O11  C4   C5   C6   180.00  0.0  0
 96R  CONST_36  N12  C9   C8   C7   180.00  0.0  0
 96R  CONST_37  O11  C4   C5   N10    0.00  0.0  0
 96R  CONST_38  H3   C3   C2   C1   180.00  0.0  0
 96R  CONST_39  H1   C1   C2   C3   180.00  0.0  0
 96R  CONST_40  H2   C2   C3   C4   180.00  0.0  0
 96R  CONST_41  H4   C8   C7   C6   180.00  0.0  0
 96R  CONST_42  H10  C18  N14  C7     0.00  0.0  0
 96R  CONST_43  H8   C15  N14  C7     0.00  0.0  0
 96R  CONST_44  H9   C16  C15  N14  180.00  0.0  0
 96R  CONST_46  H7   N12  C9   C8   180.00  0.0  0

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
 96R  plan-1  C7   0.020
 96R  plan-1  N14  0.020
 96R  plan-1  C15  0.020
 96R  plan-1  C16  0.020
 96R  plan-1  N17  0.020
 96R  plan-1  C18  0.020
 96R  plan-1  H8   0.020
 96R  plan-1  H9   0.020
 96R  plan-1  H10  0.020
 96R  plan-2  C1   0.020
 96R  plan-2  C2   0.020
 96R  plan-2  C3   0.020
 96R  plan-2  C4   0.020
 96R  plan-2  C5   0.020
 96R  plan-2  C6   0.020
 96R  plan-2  C7   0.020
 96R  plan-2  C8   0.020
 96R  plan-2  C9   0.020
 96R  plan-2  N10  0.020
 96R  plan-2  O11  0.020
 96R  plan-2  N12  0.020
 96R  plan-2  N14  0.020
 96R  plan-2  H1   0.020
 96R  plan-2  H2   0.020
 96R  plan-2  H3   0.020
 96R  plan-2  H4   0.020
 96R  plan-3  C9   0.020
 96R  plan-3  N12  0.020
 96R  plan-3  H6   0.020
 96R  plan-3  H7   0.020

