# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 04:54:40 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-bromanyl-3-chloranyl-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Br)cc2cc(Cl)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
 7JX  7JX  6-bromanyl-3-chloranyl-quinolin-8-ol  ligand  18  13  .  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_7JX
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
 7JX  C4   C   CR6   0   0.349   0.3331   1.8999   0.1059
 7JX  C5   C   CR66  0   0.131  -0.8321   1.0844   0.0734
 7JX  C6   C   CR66  0   0.094  -0.7031  -0.3174   0.0082
 7JX  C7   C   CR16  0  -0.128  -1.8974  -1.0700  -0.0204
 7JX  C8   C   CR6   0  -0.121  -3.0879  -0.4045   0.0153
 7JX  C1   C   CR16  0  -0.337   1.5752   1.3154   0.0717
 7JX  C2   C   CR6   0  -0.106   1.6704  -0.0875   0.0059
 7JX  C3   C   CR16  0  -0.324   0.5775  -0.9098  -0.0251
 7JX  C9   C   CR16  0  -0.025  -3.1139   1.0069   0.0810
 7JX  N10  N   N     0  -0.448  -2.0217   1.7153   0.1087
 7JX  BR1  BR  BR    0  -0.028   3.3964  -0.8466  -0.0377
 7JX  O12  O   OH1   0  -0.611   0.2042   3.2245   0.1701
 7JX  CL3  CL  CL    0  -0.099  -4.5846  -1.2562  -0.0179
 7JX  H1   H   HCR6  0   0.300  -1.8561  -2.1503  -0.0690
 7JX  H2   H   HCR6  0   0.293   2.4618   1.9349   0.0971
 7JX  H3   H   HCR6  0   0.285   0.6689  -1.9863  -0.0749
 7JX  H4   H   HCR6  0   0.296  -4.0619   1.5318   0.1100
 7JX  H5   H   HOH1  0   0.477  -0.7434   3.4366   0.1908

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
 7JX  BR1  C2   single    1.886  0.020  1.886
 7JX  C2   C3   aromatic  1.368  0.020  1.368
 7JX  C2   C1   aromatic  1.408  0.020  1.408
 7JX  C3   C6   aromatic  1.411  0.020  1.411
 7JX  C1   C4   aromatic  1.373  0.020  1.373
 7JX  C6   C7   aromatic  1.412  0.020  1.412
 7JX  C6   C5   aromatic  1.409  0.020  1.409
 7JX  C4   C5   aromatic  1.423  0.020  1.423
 7JX  C4   O12  single    1.332  0.020  1.332
 7JX  C7   C8   aromatic  1.364  0.020  1.364
 7JX  C5   N10  aromatic  1.347  0.020  1.347
 7JX  C8   C9   aromatic  1.413  0.020  1.413
 7JX  C8   CL3  single    1.722  0.020  1.722
 7JX  N10  C9   aromatic  1.302  0.020  1.302
 7JX  C7   H1   single    0.930  0.020  1.080
 7JX  C1   H2   single    0.930  0.020  1.080
 7JX  C3   H3   single    0.930  0.020  1.080
 7JX  C9   H4   single    0.930  0.020  1.080
 7JX  O12  H5   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
 7JX  O12  C4   C1   120.78  3.000
 7JX  O12  C4   C5   119.46  3.000
 7JX  C1   C4   C5   119.76  3.000
 7JX  N10  C5   C6   123.22  3.000
 7JX  N10  C5   C4   117.02  3.000
 7JX  C6   C5   C4   119.76  3.000
 7JX  C3   C6   C7   122.91  3.000
 7JX  C7   C6   C5   116.98  3.000
 7JX  C3   C6   C5   120.11  3.000
 7JX  H1   C7   C8   121.42  3.000
 7JX  H1   C7   C6   120.05  3.000
 7JX  C8   C7   C6   118.53  3.000
 7JX  CL3  C8   C9   118.60  3.000
 7JX  CL3  C8   C7   121.10  3.000
 7JX  C9   C8   C7   120.30  3.000
 7JX  H2   C1   C2   121.09  3.000
 7JX  H2   C1   C4   119.80  3.000
 7JX  C2   C1   C4   119.11  3.000
 7JX  BR1  C2   C3   119.25  3.000
 7JX  C3   C2   C1   123.10  3.000
 7JX  BR1  C2   C1   117.65  3.000
 7JX  H3   C3   C2   122.13  3.000
 7JX  H3   C3   C6   119.71  3.000
 7JX  C2   C3   C6   118.17  3.000
 7JX  H4   C9   N10  118.00  3.000
 7JX  H4   C9   C8   120.07  3.000
 7JX  N10  C9   C8   121.93  3.000
 7JX  C9   N10  C5   119.04  3.000
 7JX  H5   O12  C4   108.21  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
 7JX  CONST_01  C3   C2   C1   C4     0.00  0.0  0
 7JX  CONST_02  C3   C6   C5   C4     0.00  0.0  0
 7JX  CONST_03  C7   C6   C5   C4   180.00  0.0  0
 7JX  CONST_04  C9   N10  C5   C4   180.00  0.0  0
 7JX  CONST_05  C2   C3   C6   C5     0.00  0.0  0
 7JX  CONST_06  C8   C7   C6   C5     0.00  0.0  0
 7JX  CONST_07  C2   C1   C4   C5     0.00  0.0  0
 7JX  CONST_08  C8   C9   N10  C5     0.00  0.0  0
 7JX  CONST_09  C1   C2   C3   C6     0.00  0.0  0
 7JX  CONST_10  C9   C8   C7   C6     0.00  0.0  0
 7JX  CONST_11  C1   C4   C5   C6     0.00  0.0  0
 7JX  CONST_12  C9   N10  C5   C6     0.00  0.0  0
 7JX  CONST_13  C2   C3   C6   C7   180.00  0.0  0
 7JX  CONST_14  N10  C5   C6   C7     0.00  0.0  0
 7JX  CONST_15  N10  C9   C8   C7     0.00  0.0  0
 7JX  CONST_16  C3   C6   C7   C8   180.00  0.0  0
 7JX  CONST_17  N10  C5   C4   C1   180.00  0.0  0
 7JX  CONST_18  N10  C5   C6   C3   180.00  0.0  0
 7JX  CONST_19  BR1  C2   C1   C4   180.00  0.0  0
 7JX  CONST_20  BR1  C2   C3   C6   180.00  0.0  0
 7JX  CONST_21  CL3  C8   C7   C6   180.00  0.0  0
 7JX  CONST_22  O12  C4   C5   C6   180.00  0.0  0
 7JX  CONST_23  O12  C4   C1   C2   180.00  0.0  0
 7JX  CONST_24  O12  C4   C5   N10    0.00  0.0  0
 7JX  CONST_25  CL3  C8   C9   N10  180.00  0.0  0
 7JX  CONST_26  H3   C3   C6   C5   180.00  0.0  0
 7JX  CONST_27  H1   C7   C6   C5   180.00  0.0  0
 7JX  CONST_28  H2   C1   C4   C5   180.00  0.0  0
 7JX  CONST_29  H4   C9   N10  C5   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
 7JX  plan-1  C4   0.020
 7JX  plan-1  C5   0.020
 7JX  plan-1  C6   0.020
 7JX  plan-1  C7   0.020
 7JX  plan-1  C8   0.020
 7JX  plan-1  C1   0.020
 7JX  plan-1  C2   0.020
 7JX  plan-1  C3   0.020
 7JX  plan-1  C9   0.020
 7JX  plan-1  N10  0.020
 7JX  plan-1  BR1  0.020
 7JX  plan-1  O12  0.020
 7JX  plan-1  CL3  0.020
 7JX  plan-1  H1   0.020
 7JX  plan-1  H2   0.020
 7JX  plan-1  H3   0.020
 7JX  plan-1  H4   0.020

