# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:59:08 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 8-azanylquinolin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2cc(O)cnc12
#
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
 A7W  A7W  '8-azanylquinolin-3-ol    '  ligand  20  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7W
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
 A7W  C1    C  CR16  0  -0.248   2.1466  -1.7319  -0.0399
 A7W  C2    C  CR16  0  -0.365   0.7979  -1.9750   0.0004
 A7W  C3    C  CR16  0  -0.364   2.6666  -0.4280  -0.0285
 A7W  C4    C  CR16  0  -0.349  -1.4968  -1.0382   0.0845
 A7W  C5    C  CR16  0  -0.150  -1.6878   1.3490   0.1189
 A7W  C6    C  CR66  0   0.115  -0.0935  -0.8809   0.0473
 A7W  C7    C  CR66  0   0.136   0.4145   0.4400   0.0564
 A7W  C8    C  CR6   0   0.276   1.8266   0.6698   0.0257
 A7W  C9    C  CR6   0   0.287  -2.2995   0.0698   0.1234
 A7W  N10   N  N     0  -0.417  -0.3981   1.5179   0.0877
 A7W  N11   N  NH2   0  -0.844   2.2912   1.9524   0.0990
 A7W  O12   O  OH1   0  -0.623  -3.6418   0.0455   0.1628
 A7W  H1    H  HCR6  0   0.254   2.8398  -2.5626  -0.0816
 A7W  H2    H  HCR6  0   0.246   0.4109  -2.9860  -0.0069
 A7W  H3    H  HCR6  0   0.254   3.7395  -0.2817  -0.0586
 A7W  H4    H  HCR6  0   0.281  -1.9216  -2.0367   0.0827
 A7W  H5    H  HCR6  0   0.269  -2.3147   2.2356   0.1423
 A7W  H111  H  HNH2  0   0.383   3.2283   2.1163  -0.2290
 A7W  H112  H  HNH2  0   0.381   1.6364   2.6736  -0.1559
 A7W  H12   H  HOH1  0   0.479  -3.9640  -0.8634   0.1620

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
 A7W  C1   C2    aromatic  1.371  0.020  1.371
 A7W  C1   C3    aromatic  1.404  0.020  1.404
 A7W  C2   C6    aromatic  1.412  0.020  1.412
 A7W  C3   C8    aromatic  1.383  0.020  1.383
 A7W  C4   C6    aromatic  1.413  0.020  1.413
 A7W  C4   C9    aromatic  1.369  0.020  1.369
 A7W  C5   C9    aromatic  1.418  0.020  1.418
 A7W  C5   N10   aromatic  1.301  0.020  1.301
 A7W  C6   C7    aromatic  1.415  0.020  1.415
 A7W  C7   C8    aromatic  1.431  0.020  1.431
 A7W  C7   N10   aromatic  1.350  0.020  1.350
 A7W  C8   N11   single    1.366  0.020  1.366
 A7W  C9   O12   single    1.343  0.020  1.343
 A7W  C1   H1    single    0.930  0.020  1.080
 A7W  C2   H2    single    0.930  0.020  1.080
 A7W  C3   H3    single    0.930  0.020  1.080
 A7W  C4   H4    single    0.930  0.020  1.080
 A7W  C5   H5    single    0.930  0.020  1.080
 A7W  N11  H111  single    0.890  0.020  1.040
 A7W  N11  H112  single    0.890  0.020  1.040
 A7W  O12  H12   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
 A7W  H1    C1   C3    118.41  3.000
 A7W  H1    C1   C2    119.66  3.000
 A7W  C3    C1   C2    121.93  3.000
 A7W  H2    C2   C6    119.88  3.000
 A7W  H2    C2   C1    121.14  3.000
 A7W  C6    C2   C1    118.98  3.000
 A7W  H3    C3   C8    119.69  3.000
 A7W  H3    C3   C1    119.48  3.000
 A7W  C8    C3   C1    120.83  3.000
 A7W  H4    C4   C9    121.03  3.000
 A7W  H4    C4   C6    119.43  3.000
 A7W  C9    C4   C6    119.55  3.000
 A7W  H5    C5   N10   117.82  3.000
 A7W  H5    C5   C9    119.17  3.000
 A7W  N10   C5   C9    123.01  3.000
 A7W  C7    C6   C4    117.41  3.000
 A7W  C7    C6   C2    119.79  3.000
 A7W  C4    C6   C2    122.80  3.000
 A7W  N10   C7   C8    117.78  3.000
 A7W  N10   C7   C6    121.96  3.000
 A7W  C8    C7   C6    120.26  3.000
 A7W  N11   C8   C7    119.02  3.000
 A7W  N11   C8   C3    122.73  3.000
 A7W  C7    C8   C3    118.20  3.000
 A7W  O12   C9   C5    116.58  3.000
 A7W  O12   C9   C4    124.91  3.000
 A7W  C5    C9   C4    118.51  3.000
 A7W  C7    N10  C5    119.57  3.000
 A7W  H112  N11  H111  113.98  3.000
 A7W  H112  N11  C8    115.96  3.000
 A7W  H111  N11  C8    116.87  3.000
 A7W  H12   O12  C9    110.55  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
 A7W  CONST_01  C4   C6  C2   C1   180.00  0.0  0
 A7W  CONST_02  C7   C6  C2   C1     0.00  0.0  0
 A7W  CONST_03  C7   C8  C3   C1     0.00  0.0  0
 A7W  CONST_04  C8   C3  C1   C2     0.00  0.0  0
 A7W  CONST_05  C9   C4  C6   C2   180.00  0.0  0
 A7W  CONST_06  C8   C7  C6   C2     0.00  0.0  0
 A7W  CONST_07  N10  C7  C6   C2   180.00  0.0  0
 A7W  CONST_08  C6   C2  C1   C3     0.00  0.0  0
 A7W  CONST_09  C6   C7  C8   C3     0.00  0.0  0
 A7W  CONST_10  N10  C7  C8   C3   180.00  0.0  0
 A7W  CONST_11  C8   C7  C6   C4   180.00  0.0  0
 A7W  CONST_12  N10  C7  C6   C4     0.00  0.0  0
 A7W  CONST_13  N10  C5  C9   C4     0.00  0.0  0
 A7W  CONST_14  C6   C4  C9   C5     0.00  0.0  0
 A7W  CONST_15  C6   C7  N10  C5     0.00  0.0  0
 A7W  CONST_16  C8   C7  N10  C5   180.00  0.0  0
 A7W  CONST_17  C9   C4  C6   C7     0.00  0.0  0
 A7W  CONST_18  C9   C5  N10  C7     0.00  0.0  0
 A7W  CONST_19  N11  C8  C3   C1   180.00  0.0  0
 A7W  CONST_20  O12  C9  C4   C6   180.00  0.0  0
 A7W  CONST_21  N11  C8  C7   C6   180.00  0.0  0
 A7W  CONST_22  O12  C9  C5   N10  180.00  0.0  0
 A7W  CONST_23  N11  C8  C7   N10    0.00  0.0  0
 A7W  CONST_24  H3   C3  C1   C2   180.00  0.0  0
 A7W  CONST_25  H4   C4  C6   C2     0.00  0.0  0
 A7W  CONST_26  H2   C2  C1   C3   180.00  0.0  0
 A7W  CONST_27  H5   C5  C9   C4   180.00  0.0  0
 A7W  CONST_28  H1   C1  C2   C6   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
 A7W  plan-1  C1    0.020
 A7W  plan-1  C2    0.020
 A7W  plan-1  C3    0.020
 A7W  plan-1  C4    0.020
 A7W  plan-1  C5    0.020
 A7W  plan-1  C6    0.020
 A7W  plan-1  C7    0.020
 A7W  plan-1  C8    0.020
 A7W  plan-1  C9    0.020
 A7W  plan-1  N10   0.020
 A7W  plan-1  N11   0.020
 A7W  plan-1  O12   0.020
 A7W  plan-1  H1    0.020
 A7W  plan-1  H2    0.020
 A7W  plan-1  H3    0.020
 A7W  plan-1  H4    0.020
 A7W  plan-1  H5    0.020
 A7W  plan-2  C8    0.020
 A7W  plan-2  N11   0.020
 A7W  plan-2  H111  0.020
 A7W  plan-2  H112  0.020

