# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:48:25 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1O
#
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
 CAQ  CAQ  'benzene-1,2-diol         '  ligand  14  8  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CAQ
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
 CAQ  C1   C  CR16  0  -0.304   0.7012  -0.0343  -1.9698
 CAQ  C2   C  CR16  0  -0.302   1.4173  -0.0082  -0.7782
 CAQ  C3   C  CR6   0   0.195   0.7434   0.0308   0.4332
 CAQ  O3   O  OH1   0  -0.689   1.4519   0.0324   1.5852
 CAQ  C4   C  CR6   0   0.226  -0.6593   0.0641   0.4547
 CAQ  O4   O  OH1   0  -0.550  -1.3027   0.1712   1.6572
 CAQ  C5   C  CR16  0  -0.370  -1.3587   0.0472  -0.7405
 CAQ  C6   C  CR16  0  -0.202  -0.6834  -0.0022  -1.9560
 CAQ  H1   H  HCR6  0   0.250   1.2396  -0.0662  -2.9081
 CAQ  H2   H  HCR6  0   0.277   2.5000  -0.0209  -0.7815
 CAQ  HO3  H  HOH1  0   0.452   0.8917   0.3712   2.2955
 CAQ  HO4  H  HOH1  0   0.504  -1.3585  -0.6915   2.0880
 CAQ  H5   H  HCR6  0   0.258  -2.4415   0.0735  -0.7057
 CAQ  H6   H  HCR6  0   0.253  -1.2424  -0.0199  -2.8826

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
 CAQ  C1  C2   aromatic  1.391  0.020  1.391
 CAQ  C1  C6   aromatic  1.385  0.020  1.385
 CAQ  C1  H1   single    0.930  0.020  1.080
 CAQ  C2  C3   aromatic  1.387  0.020  1.387
 CAQ  C2  H2   single    0.930  0.020  1.080
 CAQ  C3  O3   single    1.352  0.020  1.352
 CAQ  C3  C4   aromatic  1.403  0.020  1.403
 CAQ  O3  HO3  single    0.850  0.020  0.980
 CAQ  C4  O4   single    1.368  0.020  1.368
 CAQ  C4  C5   aromatic  1.385  0.020  1.385
 CAQ  O4  HO4  single    0.850  0.020  0.980
 CAQ  C5  C6   aromatic  1.391  0.020  1.391
 CAQ  C5  H5   single    0.930  0.020  1.080
 CAQ  C6  H6   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
 CAQ  H1   C1  C6  120.44  3.000
 CAQ  H1   C1  C2  119.16  3.000
 CAQ  C6   C1  C2  120.39  3.000
 CAQ  H2   C2  C3  119.27  3.000
 CAQ  H2   C2  C1  120.81  3.000
 CAQ  C3   C2  C1  119.92  3.000
 CAQ  C4   C3  O3  120.70  3.000
 CAQ  C4   C3  C2  119.99  3.000
 CAQ  O3   C3  C2  119.31  3.000
 CAQ  HO3  O3  C3  108.84  3.000
 CAQ  C5   C4  O4  121.47  3.000
 CAQ  C5   C4  C3  119.42  3.000
 CAQ  O4   C4  C3  119.04  3.000
 CAQ  HO4  O4  C4  110.45  3.000
 CAQ  H5   C5  C6  120.92  3.000
 CAQ  H5   C5  C4  118.46  3.000
 CAQ  C6   C5  C4  120.62  3.000
 CAQ  H6   C6  C5  119.85  3.000
 CAQ  H6   C6  C1  120.49  3.000
 CAQ  C5   C6  C1  119.65  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
 CAQ  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 CAQ  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 CAQ  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 CAQ  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 CAQ  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 CAQ  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 CAQ  CONST_07  O3  C3  C2  C1  180.00  0.0  0
 CAQ  CONST_08  O4  C4  C3  C2  180.00  0.0  0
 CAQ  CONST_09  C5  C4  C3  O3  180.00  0.0  0
 CAQ  CONST_10  C6  C5  C4  O4  180.00  0.0  0
 CAQ  CONST_11  H5  C5  C6  C1  180.00  0.0  0
 CAQ  CONST_12  H6  C6  C1  C2  180.00  0.0  0
 CAQ  CONST_13  H1  C1  C2  C3  180.00  0.0  0
 CAQ  CONST_14  H2  C2  C3  C4  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
 CAQ  plan-1  C1  0.020
 CAQ  plan-1  C2  0.020
 CAQ  plan-1  C3  0.020
 CAQ  plan-1  O3  0.020
 CAQ  plan-1  C4  0.020
 CAQ  plan-1  O4  0.020
 CAQ  plan-1  C5  0.020
 CAQ  plan-1  C6  0.020
 CAQ  plan-1  H1  0.020
 CAQ  plan-1  H2  0.020
 CAQ  plan-1  H5  0.020
 CAQ  plan-1  H6  0.020

