# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:56:40 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: benzene-1,2,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(O)c(O)c1
#
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
 HQN  HQN  'benzene-1,2,4-triol      '  ligand  15  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HQN
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
 HQN  C1   C  CR16  0  -0.362   0.5390   1.1640  -0.0481
 HQN  O1   O  OH1   0  -0.567  -2.4768  -0.8310  -0.3519
 HQN  C2   C  CR6   0   0.171  -0.7919   0.8049  -0.1913
 HQN  O2   O  OH1   0  -0.656  -1.7856   1.7064  -0.3278
 HQN  C3   C  CR6   0   0.242  -1.1594  -0.5484  -0.1982
 HQN  O3   O  OH1   0  -0.731   2.8052   0.6091   0.2140
 HQN  C4   C  CR16  0  -0.355  -0.1715  -1.5055  -0.0597
 HQN  C5   C  CR16  0  -0.321   1.1678  -1.1516   0.0855
 HQN  C6   C  CR6   0   0.402   1.5248   0.1873   0.0896
 HQN  H1   H  HCR6  0   0.280   0.8185   2.2124  -0.0371
 HQN  HO1  H  HOH1  0   0.478  -2.6195  -1.7774  -0.2446
 HQN  HO2  H  HOH1  0   0.454  -1.4297   2.6003  -0.2767
 HQN  HO3  H  HOH1  0   0.462   3.3777  -0.1351   0.4290
 HQN  H4   H  HCR6  0   0.268  -0.4375  -2.5566  -0.0644
 HQN  H5   H  HCR6  0   0.234   1.9206  -1.9249   0.1768

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
 HQN  C6  C1   aromatic  1.395  0.020  1.395
 HQN  C1  C2   aromatic  1.386  0.020  1.386
 HQN  C1  H1   single    0.930  0.020  1.080
 HQN  C3  O1   single    1.356  0.020  1.356
 HQN  O1  HO1  single    0.850  0.020  0.980
 HQN  C2  O2   single    1.349  0.020  1.349
 HQN  C2  C3   aromatic  1.402  0.020  1.402
 HQN  O2  HO2  single    0.850  0.020  0.980
 HQN  C4  C3   aromatic  1.382  0.020  1.382
 HQN  O3  C6   single    1.354  0.020  1.354
 HQN  O3  HO3  single    0.850  0.020  0.980
 HQN  C5  C4   aromatic  1.393  0.020  1.393
 HQN  C4  H4   single    0.930  0.020  1.080
 HQN  C6  C5   aromatic  1.386  0.020  1.386
 HQN  C5  H5   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
 HQN  H1   C1  C6  119.58  3.000
 HQN  H1   C1  C2  119.92  3.000
 HQN  C6   C1  C2  120.50  3.000
 HQN  HO1  O1  C3  109.64  3.000
 HQN  C3   C2  O2  116.84  3.000
 HQN  C3   C2  C1  120.15  3.000
 HQN  O2   C2  C1  123.01  3.000
 HQN  HO2  O2  C2  110.03  3.000
 HQN  C4   C3  C2  118.71  3.000
 HQN  C4   C3  O1  124.14  3.000
 HQN  C2   C3  O1  117.15  3.000
 HQN  HO3  O3  C6  110.00  3.000
 HQN  H4   C4  C5  118.86  3.000
 HQN  H4   C4  C3  119.70  3.000
 HQN  C5   C4  C3  121.44  3.000
 HQN  H5   C5  C6  120.70  3.000
 HQN  H5   C5  C4  119.72  3.000
 HQN  C6   C5  C4  119.58  3.000
 HQN  C5   C6  O3  123.03  3.000
 HQN  C5   C6  C1  119.63  3.000
 HQN  O3   C6  C1  117.35  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
 HQN  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 HQN  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 HQN  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 HQN  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 HQN  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 HQN  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 HQN  CONST_07  O1  C3  C2  C1  180.00  0.0  0
 HQN  CONST_08  C5  C4  C3  O1  180.00  0.0  0
 HQN  CONST_09  O3  C6  C1  C2  180.00  0.0  0
 HQN  CONST_10  C6  C1  C2  O2  180.00  0.0  0
 HQN  CONST_11  C4  C3  C2  O2  180.00  0.0  0
 HQN  CONST_12  C4  C5  C6  O3  180.00  0.0  0
 HQN  CONST_13  H5  C5  C6  C1  180.00  0.0  0
 HQN  CONST_14  H4  C4  C3  C2  180.00  0.0  0
 HQN  CONST_15  H1  C1  C2  C3  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
 HQN  plan-1  C1  0.020
 HQN  plan-1  O1  0.020
 HQN  plan-1  C2  0.020
 HQN  plan-1  O2  0.020
 HQN  plan-1  C3  0.020
 HQN  plan-1  O3  0.020
 HQN  plan-1  C4  0.020
 HQN  plan-1  C5  0.020
 HQN  plan-1  C6  0.020
 HQN  plan-1  H1  0.020
 HQN  plan-1  H4  0.020
 HQN  plan-1  H5  0.020

