# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:16:28 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3,5-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(O)cc(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
 34D  34D  '3,5-dihydroxybenzoic acid'  ligand  17  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_34D
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
 34D  C2  C  CR16  0  -0.349   0.0208   1.2294   0.0240
 34D  C3  C  CR6   0   0.341  -1.3692   1.2711   0.0287
 34D  O3  O  OH1   0  -0.639  -2.0262   2.4614  -0.0523
 34D  C4  C  CR16  0  -0.408  -2.1127   0.1021   0.0774
 34D  C5  C  CR6   0   0.309  -1.4647  -1.1301   0.1280
 34D  C1  C  CR6   0  -0.069   0.6576  -0.0050   0.0846
 34D  C6  C  CR16  0  -0.361  -0.0769  -1.1851   0.1499
 34D  C   C  C     0   0.525   2.1396  -0.1173   0.0866
 34D  O1  O  O     0  -0.389   2.7327  -1.1674   0.1496
 34D  O2  O  OH1   0  -0.575   2.7477   1.0534  -0.0317
 34D  O5  O  OH1   0  -0.597  -2.2357  -2.2312   0.1677
 34D  H2  H  HCR6  0   0.264   0.5793   2.1548  -0.0158
 34D  H3  H  HOH1  0   0.483  -1.7476   3.0467   0.6612
 34D  H4  H  HCR6  0   0.222  -3.1950   0.1464   0.0806
 34D  H6  H  HCR6  0   0.268   0.4342  -2.1397   0.1946
 34D  HA  H  HOH1  0   0.489   3.7084   0.9313  -0.0167
 34D  H5  H  HOH1  0   0.486  -1.6903  -3.0248   0.2142

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
 34D  C2  C3  aromatic  1.391  0.020  1.391
 34D  C2  C1  aromatic  1.390  0.020  1.390
 34D  C2  H2  single    0.930  0.020  1.080
 34D  C3  O3  single    1.362  0.020  1.362
 34D  C3  C4  aromatic  1.386  0.020  1.386
 34D  O3  H3  single    0.850  0.020  0.980
 34D  C4  C5  aromatic  1.393  0.020  1.393
 34D  C4  H4  single    0.930  0.020  1.080
 34D  C5  C6  aromatic  1.389  0.020  1.389
 34D  C5  O5  single    1.345  0.020  1.345
 34D  C1  C6  aromatic  1.392  0.020  1.392
 34D  C1  C   single    1.486  0.020  1.486
 34D  C6  H6  single    0.930  0.020  1.080
 34D  C   O1  double    1.208  0.020  1.208
 34D  C   O2  single    1.325  0.020  1.325
 34D  O2  HA  single    0.850  0.020  0.980
 34D  O5  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
 34D  H2  C2  C1  121.65  3.000
 34D  H2  C2  C3  119.39  3.000
 34D  C1  C2  C3  118.97  3.000
 34D  C4  C3  O3  118.71  3.000
 34D  C4  C3  C2  120.73  3.000
 34D  O3  C3  C2  120.54  3.000
 34D  H3  O3  C3  110.32  3.000
 34D  H4  C4  C5  120.05  3.000
 34D  H4  C4  C3  120.10  3.000
 34D  C5  C4  C3  119.85  3.000
 34D  O5  C5  C6  122.68  3.000
 34D  O5  C5  C4  117.30  3.000
 34D  C6  C5  C4  120.02  3.000
 34D  C   C1  C6  117.53  3.000
 34D  C   C1  C2  121.59  3.000
 34D  C6  C1  C2  120.88  3.000
 34D  H6  C6  C1  120.00  3.000
 34D  H6  C6  C5  120.45  3.000
 34D  C1  C6  C5  119.54  3.000
 34D  O2  C   O1  123.21  3.000
 34D  O2  C   C1  113.01  3.000
 34D  O1  C   C1  123.74  3.000
 34D  HA  O2  C   110.03  3.000
 34D  H5  O5  C5  110.55  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
 34D  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 34D  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 34D  CONST_03  C6  C1  C2  C3    0.00   0.0  0
 34D  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 34D  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 34D  CONST_06  C1  C6  C5  C4    0.00   0.0  0
 34D  CONST_07  C   C1  C2  C3  180.00   0.0  0
 34D  CONST_08  O5  C5  C4  C3  180.00   0.0  0
 34D  CONST_09  C1  C2  C3  O3  180.00   0.0  0
 34D  CONST_10  C5  C4  C3  O3  180.00   0.0  0
 34D  CONST_11  C   C1  C6  C5  180.00   0.0  0
 34D  CONST_12  O5  C5  C6  C1  180.00   0.0  0
 34D  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 34D  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 34D  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 34D  CONST_16  HA  O2  C   C1  180.00   0.0  0
 34D  Var_01    O1  C   C1  C2  179.34  30.0  2

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
 34D  plan-1  C2  0.020
 34D  plan-1  C3  0.020
 34D  plan-1  O3  0.020
 34D  plan-1  C4  0.020
 34D  plan-1  C5  0.020
 34D  plan-1  C1  0.020
 34D  plan-1  C6  0.020
 34D  plan-1  C   0.020
 34D  plan-1  O5  0.020
 34D  plan-1  H2  0.020
 34D  plan-1  H4  0.020
 34D  plan-1  H6  0.020
 34D  plan-2  C1  0.020
 34D  plan-2  C   0.020
 34D  plan-2  O1  0.020
 34D  plan-2  O2  0.020
 34D  plan-2  HA  0.020

