# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:51:48 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-chloranylquinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)c2cccnc12
#
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
 HZQ  HZQ  '5-chloranylquinolin-8-ol '  ligand  18  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HZQ
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
 HZQ  C1   C   CR66  0   0.195  -0.2596  -0.4296  -0.0003
 HZQ  C2   C   CR66  0   0.116   1.0723   0.0388   0.0735
 HZQ  C3   C   CR6   0  -0.169  -1.2988   0.5283  -0.0501
 HZQ  N6   N   N     0  -0.460   2.1411  -0.7804   0.1268
 HZQ  C7   C   CR16  0  -0.210  -1.0166   1.8660  -0.0284
 HZQ  C9   C   CR16  0  -0.328   0.6598  -2.6466   0.0357
 HZQ  C10  C   CR16  0  -0.383   0.3099   2.3284   0.0439
 HZQ  C12  C   CR16  0  -0.054   1.9434  -2.0710   0.1089
 HZQ  C4   C   CR16  0  -0.175  -0.4356  -1.8309  -0.0183
 HZQ  C5   C   CR6   0   0.343   1.3489   1.4354   0.0947
 HZQ  CL8  CL  CL    0  -0.130  -2.9476  -0.0007  -0.1387
 HZQ  O11  O   OH1   0  -0.617   2.6182   1.8437   0.1629
 HZQ  H1   H   HCR6  0   0.287  -1.8193   2.5895  -0.0669
 HZQ  H2   H   HCR6  0   0.281   0.5547  -3.7222   0.0234
 HZQ  H3   H   HCR6  0   0.279   0.5006   3.3934   0.0588
 HZQ  H4   H   HCR6  0   0.277   2.8203  -2.7065   0.1536
 HZQ  H5   H   HCR6  0   0.275  -1.4292  -2.2545  -0.0751
 HZQ  H6   H   HOH1  0   0.471   3.1798   1.0507   0.1905

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
 HZQ  CL8  C3   single    1.734  0.020  1.734
 HZQ  C3   C7   aromatic  1.367  0.020  1.367
 HZQ  C3   C1   aromatic  1.414  0.020  1.414
 HZQ  C7   C10  aromatic  1.407  0.020  1.407
 HZQ  C1   C4   aromatic  1.412  0.020  1.412
 HZQ  C1   C2   aromatic  1.414  0.020  1.414
 HZQ  C4   C9   aromatic  1.367  0.020  1.367
 HZQ  C10  C5   aromatic  1.371  0.020  1.371
 HZQ  C9   C12  aromatic  1.409  0.020  1.409
 HZQ  C5   C2   aromatic  1.424  0.020  1.424
 HZQ  C5   O11  single    1.335  0.020  1.335
 HZQ  C2   N6   aromatic  1.348  0.020  1.348
 HZQ  C12  N6   aromatic  1.306  0.020  1.306
 HZQ  C7   H1   single    0.930  0.020  1.080
 HZQ  C9   H2   single    0.930  0.020  1.080
 HZQ  C10  H3   single    0.930  0.020  1.080
 HZQ  C12  H4   single    0.930  0.020  1.080
 HZQ  C4   H5   single    0.930  0.020  1.080
 HZQ  O11  H6   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
 HZQ  C4   C1   C3   125.45  3.000
 HZQ  C4   C1   C2   116.54  3.000
 HZQ  C3   C1   C2   118.01  3.000
 HZQ  C5   C2   N6   116.20  3.000
 HZQ  N6   C2   C1   123.22  3.000
 HZQ  C5   C2   C1   120.58  3.000
 HZQ  CL8  C3   C7   119.71  3.000
 HZQ  C7   C3   C1   120.69  3.000
 HZQ  CL8  C3   C1   119.60  3.000
 HZQ  C12  N6   C2   118.70  3.000
 HZQ  H1   C7   C10  118.82  3.000
 HZQ  H1   C7   C3   120.05  3.000
 HZQ  C10  C7   C3   121.14  3.000
 HZQ  H2   C9   C4   121.03  3.000
 HZQ  H2   C9   C12  119.73  3.000
 HZQ  C4   C9   C12  119.24  3.000
 HZQ  H3   C10  C5   120.46  3.000
 HZQ  H3   C10  C7   119.37  3.000
 HZQ  C5   C10  C7   120.17  3.000
 HZQ  H4   C12  C9   119.98  3.000
 HZQ  H4   C12  N6   117.16  3.000
 HZQ  C9   C12  N6   122.86  3.000
 HZQ  H5   C4   C9   120.30  3.000
 HZQ  H5   C4   C1   120.25  3.000
 HZQ  C9   C4   C1   119.45  3.000
 HZQ  O11  C5   C10  121.55  3.000
 HZQ  O11  C5   C2   119.04  3.000
 HZQ  C10  C5   C2   119.41  3.000
 HZQ  H6   O11  C5   107.53  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
 HZQ  CONST_01  C10  C7   C3   C1     0.00  0.0  0
 HZQ  CONST_02  C12  C9   C4   C1     0.00  0.0  0
 HZQ  CONST_03  C10  C5   C2   C1     0.00  0.0  0
 HZQ  CONST_04  C12  N6   C2   C1     0.00  0.0  0
 HZQ  CONST_05  C7   C3   C1   C2     0.00  0.0  0
 HZQ  CONST_06  C9   C4   C1   C2     0.00  0.0  0
 HZQ  CONST_07  C7   C10  C5   C2     0.00  0.0  0
 HZQ  CONST_08  C9   C12  N6   C2     0.00  0.0  0
 HZQ  CONST_09  C5   C10  C7   C3     0.00  0.0  0
 HZQ  CONST_10  C9   C4   C1   C3   180.00  0.0  0
 HZQ  CONST_11  C5   C2   C1   C3     0.00  0.0  0
 HZQ  CONST_12  N6   C2   C1   C3   180.00  0.0  0
 HZQ  CONST_13  C4   C1   C2   N6     0.00  0.0  0
 HZQ  CONST_14  C10  C5   C2   N6   180.00  0.0  0
 HZQ  CONST_15  C4   C9   C12  N6     0.00  0.0  0
 HZQ  CONST_16  C4   C1   C3   C7   180.00  0.0  0
 HZQ  CONST_17  C5   C2   N6   C12  180.00  0.0  0
 HZQ  CONST_18  C5   C2   C1   C4   180.00  0.0  0
 HZQ  CONST_19  O11  C5   C2   C1   180.00  0.0  0
 HZQ  CONST_20  CL8  C3   C1   C2   180.00  0.0  0
 HZQ  CONST_21  O11  C5   C2   N6     0.00  0.0  0
 HZQ  CONST_22  O11  C5   C10  C7   180.00  0.0  0
 HZQ  CONST_23  CL8  C3   C7   C10  180.00  0.0  0
 HZQ  CONST_24  CL8  C3   C1   C4     0.00  0.0  0
 HZQ  CONST_25  H1   C7   C3   C1   180.00  0.0  0
 HZQ  CONST_26  H2   C9   C4   C1   180.00  0.0  0
 HZQ  CONST_27  H5   C4   C1   C2   180.00  0.0  0
 HZQ  CONST_28  H3   C10  C5   C2   180.00  0.0  0
 HZQ  CONST_29  H4   C12  N6   C2   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
 HZQ  plan-1  C1   0.020
 HZQ  plan-1  C2   0.020
 HZQ  plan-1  C3   0.020
 HZQ  plan-1  N6   0.020
 HZQ  plan-1  C7   0.020
 HZQ  plan-1  C9   0.020
 HZQ  plan-1  C10  0.020
 HZQ  plan-1  C12  0.020
 HZQ  plan-1  C4   0.020
 HZQ  plan-1  C5   0.020
 HZQ  plan-1  CL8  0.020
 HZQ  plan-1  O11  0.020
 HZQ  plan-1  H1   0.020
 HZQ  plan-1  H2   0.020
 HZQ  plan-1  H3   0.020
 HZQ  plan-1  H4   0.020
 HZQ  plan-1  H5   0.020

