# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:52:06 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 7-(4-fluorophenyl)quinoxalin-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc2nccnc12)c3ccc(F)cc3
#
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
 7JW  7JW  7-(4-fluorophenyl)quinoxalin-5-ol  ligand  27  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7JW
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
 7JW  C4   C  CR6   0   0.330   1.8708   1.4821   0.2197
 7JW  C5   C  CR66  0   0.138   2.6840   0.3303   0.0256
 7JW  C6   C  CR66  0   0.275   2.0574  -0.9213  -0.1807
 7JW  C8   C  CR16  0  -0.112   4.1024  -1.8900  -0.3572
 7JW  C13  C  CR16  0  -0.287  -2.2427  -1.1083   0.4997
 7JW  C15  C  CR6   0   0.521  -4.3557  -0.1731  -0.0682
 7JW  C17  C  CR16  0  -0.289  -2.3670   1.0384  -0.5575
 7JW  C1   C  CR16  0  -0.459   0.5050   1.3532   0.2039
 7JW  C2   C  CR6   0   0.112  -0.1171   0.0989  -0.0055
 7JW  C3   C  CR16  0  -0.415   0.6544  -1.0232  -0.1965
 7JW  N7   N  N     0  -0.388   2.8077  -2.0326  -0.3754
 7JW  C9   C  CR16  0  -0.118   4.7207  -0.6355  -0.1452
 7JW  N10  N  N     0  -0.359   4.0257   0.4512   0.0418
 7JW  C11  C  CR6   0   0.077  -1.5904   0.0115  -0.0188
 7JW  O12  O  OH1   0  -0.603   2.5096   2.6399   0.4187
 7JW  C14  C  CR16  0  -0.397  -3.6244  -1.2094   0.4796
 7JW  C16  C  CR16  0  -0.397  -3.7502   0.9542  -0.5882
 7JW  H1   H  HCR6  0   0.278   4.7123  -2.7729  -0.5125
 7JW  H2   H  HCR6  0   0.269  -1.6696  -1.9108   0.9452
 7JW  H3   H  HCR6  0   0.269  -1.8923   1.9127  -0.9833
 7JW  H4   H  HCR6  0   0.279  -0.1107   2.2284   0.3780
 7JW  H5   H  HCR6  0   0.262   0.2112  -1.9922  -0.3862
 7JW  H6   H  HCR6  0   0.278   5.8017  -0.5581  -0.1370
 7JW  H7   H  HOH1  0   0.482   1.8748   3.3579   0.5293
 7JW  H8   H  HCR6  0   0.284  -4.1219  -2.0774   0.8914
 7JW  H9   H  HCR6  0   0.284  -4.3434   1.7507  -1.0175
 7JW  F18  F  F     0  -0.312  -5.6937  -0.2644  -0.0946

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
 7JW  F18  C15  single    1.341  0.020  1.341
 7JW  C16  C15  aromatic  1.381  0.020  1.381
 7JW  C16  C17  aromatic  1.386  0.020  1.386
 7JW  C15  C14  aromatic  1.382  0.020  1.382
 7JW  C17  C11  aromatic  1.396  0.020  1.396
 7JW  C14  C13  aromatic  1.386  0.020  1.386
 7JW  C11  C13  aromatic  1.396  0.020  1.396
 7JW  C11  C2   single    1.476  0.020  1.476
 7JW  C2   C3   aromatic  1.375  0.020  1.375
 7JW  C2   C1   aromatic  1.416  0.020  1.416
 7JW  C3   C6   aromatic  1.407  0.020  1.407
 7JW  C1   C4   aromatic  1.372  0.020  1.372
 7JW  C6   N7   aromatic  1.355  0.020  1.355
 7JW  C6   C5   aromatic  1.415  0.020  1.415
 7JW  C4   C5   aromatic  1.423  0.020  1.423
 7JW  C4   O12  single    1.337  0.020  1.337
 7JW  N7   C8   aromatic  1.303  0.020  1.303
 7JW  C5   N10  aromatic  1.347  0.020  1.347
 7JW  C8   C9   aromatic  1.415  0.020  1.415
 7JW  N10  C9   aromatic  1.303  0.020  1.303
 7JW  C8   H1   single    0.930  0.020  1.080
 7JW  C13  H2   single    0.930  0.020  1.080
 7JW  C17  H3   single    0.930  0.020  1.080
 7JW  C1   H4   single    0.930  0.020  1.080
 7JW  C3   H5   single    0.930  0.020  1.080
 7JW  C9   H6   single    0.930  0.020  1.080
 7JW  O12  H7   single    0.850  0.020  0.980
 7JW  C14  H8   single    0.930  0.020  1.080
 7JW  C16  H9   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
 7JW  O12  C4   C1   123.96  3.000
 7JW  O12  C4   C5   116.62  3.000
 7JW  C1   C4   C5   119.42  3.000
 7JW  N10  C5   C6   121.48  3.000
 7JW  N10  C5   C4   119.66  3.000
 7JW  C6   C5   C4   118.87  3.000
 7JW  N7   C6   C3   119.42  3.000
 7JW  N7   C6   C5   120.09  3.000
 7JW  C3   C6   C5   120.49  3.000
 7JW  H1   C8   C9   119.85  3.000
 7JW  H1   C8   N7   117.90  3.000
 7JW  C9   C8   N7   122.25  3.000
 7JW  H2   C13  C14  118.68  3.000
 7JW  H2   C13  C11  120.03  3.000
 7JW  C14  C13  C11  121.28  3.000
 7JW  F18  C15  C16  119.04  3.000
 7JW  C16  C15  C14  121.96  3.000
 7JW  F18  C15  C14  118.99  3.000
 7JW  H3   C17  C16  118.56  3.000
 7JW  H3   C17  C11  120.15  3.000
 7JW  C16  C17  C11  121.27  3.000
 7JW  H4   C1   C2   119.31  3.000
 7JW  H4   C1   C4   119.18  3.000
 7JW  C2   C1   C4   121.50  3.000
 7JW  C11  C2   C3   120.70  3.000
 7JW  C3   C2   C1   119.80  3.000
 7JW  C11  C2   C1   119.50  3.000
 7JW  H5   C3   C2   121.68  3.000
 7JW  H5   C3   C6   118.37  3.000
 7JW  C2   C3   C6   119.93  3.000
 7JW  C8   N7   C6   117.29  3.000
 7JW  H6   C9   N10  118.11  3.000
 7JW  H6   C9   C8   120.03  3.000
 7JW  N10  C9   C8   121.86  3.000
 7JW  C9   N10  C5   117.04  3.000
 7JW  C2   C11  C17  121.02  3.000
 7JW  C2   C11  C13  120.70  3.000
 7JW  C17  C11  C13  118.27  3.000
 7JW  H7   O12  C4   110.31  3.000
 7JW  H8   C14  C15  120.62  3.000
 7JW  H8   C14  C13  120.77  3.000
 7JW  C15  C14  C13  118.61  3.000
 7JW  H9   C16  C17  120.75  3.000
 7JW  H9   C16  C15  120.65  3.000
 7JW  C17  C16  C15  118.60  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
 7JW  CONST_01  C11  C2   C1   C4   180.00  0.0  0
 7JW  CONST_02  C3   C2   C1   C4     0.00  0.0  0
 7JW  CONST_03  C3   C6   C5   C4     0.00  0.0  0
 7JW  CONST_04  N7   C6   C5   C4   180.00  0.0  0
 7JW  CONST_05  C9   N10  C5   C4   180.00  0.0  0
 7JW  CONST_06  C2   C3   C6   C5     0.00  0.0  0
 7JW  CONST_07  C8   N7   C6   C5     0.00  0.0  0
 7JW  CONST_08  C2   C1   C4   C5     0.00  0.0  0
 7JW  CONST_09  C8   C9   N10  C5     0.00  0.0  0
 7JW  CONST_10  C11  C2   C3   C6   180.00  0.0  0
 7JW  CONST_11  C1   C2   C3   C6     0.00  0.0  0
 7JW  CONST_12  C9   C8   N7   C6     0.00  0.0  0
 7JW  CONST_13  C1   C4   C5   C6     0.00  0.0  0
 7JW  CONST_14  C9   N10  C5   C6     0.00  0.0  0
 7JW  CONST_15  C3   C6   N7   C8   180.00  0.0  0
 7JW  CONST_16  C16  C15  C14  C13    0.00  0.0  0
 7JW  CONST_17  C16  C17  C11  C13    0.00  0.0  0
 7JW  CONST_20  C11  C17  C16  C15    0.00  0.0  0
 7JW  CONST_21  C11  C13  C14  C15    0.00  0.0  0
 7JW  CONST_22  C14  C15  C16  C17    0.00  0.0  0
 7JW  CONST_23  C14  C13  C11  C17    0.00  0.0  0
 7JW  CONST_26  N10  C5   C4   C1   180.00  0.0  0
 7JW  CONST_27  C16  C17  C11  C2   180.00  0.0  0
 7JW  CONST_28  C14  C13  C11  C2   180.00  0.0  0
 7JW  CONST_29  N7   C6   C3   C2   180.00  0.0  0
 7JW  CONST_30  N10  C5   C6   C3   180.00  0.0  0
 7JW  CONST_31  N10  C5   C6   N7     0.00  0.0  0
 7JW  CONST_32  N10  C9   C8   N7     0.00  0.0  0
 7JW  CONST_33  O12  C4   C5   C6   180.00  0.0  0
 7JW  CONST_34  F18  C15  C14  C13  180.00  0.0  0
 7JW  CONST_35  F18  C15  C16  C17  180.00  0.0  0
 7JW  CONST_36  O12  C4   C1   C2   180.00  0.0  0
 7JW  CONST_37  O12  C4   C5   N10    0.00  0.0  0
 7JW  CONST_38  H5   C3   C6   C5   180.00  0.0  0
 7JW  CONST_39  H4   C1   C4   C5   180.00  0.0  0
 7JW  CONST_40  H6   C9   N10  C5   180.00  0.0  0
 7JW  CONST_41  H1   C8   N7   C6   180.00  0.0  0
 7JW  CONST_42  H3   C17  C11  C13  180.00  0.0  0
 7JW  CONST_43  H2   C13  C14  C15  180.00  0.0  0
 7JW  CONST_44  H9   C16  C17  C11  180.00  0.0  0
 7JW  CONST_45  H8   C14  C13  C11  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
 7JW  plan-1  C13  0.020
 7JW  plan-1  C15  0.020
 7JW  plan-1  C17  0.020
 7JW  plan-1  C2   0.020
 7JW  plan-1  C11  0.020
 7JW  plan-1  C14  0.020
 7JW  plan-1  C16  0.020
 7JW  plan-1  H2   0.020
 7JW  plan-1  H3   0.020
 7JW  plan-1  H8   0.020
 7JW  plan-1  H9   0.020
 7JW  plan-1  F18  0.020
 7JW  plan-2  C4   0.020
 7JW  plan-2  C5   0.020
 7JW  plan-2  C6   0.020
 7JW  plan-2  C8   0.020
 7JW  plan-2  C1   0.020
 7JW  plan-2  C2   0.020
 7JW  plan-2  C3   0.020
 7JW  plan-2  N7   0.020
 7JW  plan-2  C9   0.020
 7JW  plan-2  N10  0.020
 7JW  plan-2  C11  0.020
 7JW  plan-2  O12  0.020
 7JW  plan-2  H1   0.020
 7JW  plan-2  H4   0.020
 7JW  plan-2  H5   0.020
 7JW  plan-2  H6   0.020

