# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:39:01 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(2-hydroxyethyl)benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1ccc(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
 975  975  4-(2-hydroxyethyl)benzene-1,2-diol  ligand  21  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_975
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
 975  CAF  C  CR16  0  -0.418  -0.1347   0.8314   0.1499
 975  CAJ  C  CR6   0   0.272  -1.4709   0.6609  -0.1717
 975  OAC  O  OH1   0  -0.647  -2.3183   1.6826  -0.4387
 975  CAI  C  CR6   0   0.275  -2.0182  -0.6275  -0.2319
 975  OAB  O  OH1   0  -0.637  -3.3187  -0.8340  -0.5376
 975  CAD  C  CR16  0  -0.329  -1.2028  -1.7145   0.0359
 975  CAE  C  CR16  0  -0.324   0.1382  -1.5334   0.3560
 975  CAK  C  CR6   0   0.097   0.6910  -0.2612   0.4165
 975  CAH  C  CH2   0  -0.536   2.1504  -0.0534   0.7113
 975  CAG  C  CH2   0  -0.133   2.9468   0.1376  -0.5718
 975  OAA  O  OH1   0  -0.672   4.3041   0.3280  -0.2386
 975  H1   H  HCR6  0   0.265   0.2712   1.8374   0.1988
 975  H2   H  HOH1  0   0.481  -1.8511   2.5251  -0.4303
 975  H3   H  HOH1  0   0.471  -3.7527   0.0021  -0.7430
 975  H4   H  HCR6  0   0.261  -1.6234  -2.7118  -0.0085
 975  H5   H  HCR6  0   0.245   0.7541  -2.4010   0.5591
 975  H6   H  HCH2  0   0.242   2.2847   0.8234   1.3506
 975  H7   H  HCH2  0   0.244   2.5467  -0.9134   1.2568
 975  H8   H  HCH2  0   0.195   2.8076  -0.7420  -1.2143
 975  H9   H  HCH2  0   0.196   2.5420   0.9980  -1.1204
 975  H10  H  HOH1  0   0.454   4.7925   0.4888  -1.0508

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
 975  CAE  CAD  aromatic  1.390  0.020  1.390
 975  CAE  CAK  aromatic  1.388  0.020  1.388
 975  CAH  CAK  single    1.503  0.020  1.503
 975  CAH  CAG  single    1.522  0.020  1.522
 975  CAD  CAI  aromatic  1.385  0.020  1.385
 975  CAK  CAF  aromatic  1.395  0.020  1.395
 975  CAI  OAB  single    1.352  0.020  1.352
 975  CAI  CAJ  aromatic  1.401  0.020  1.401
 975  CAG  OAA  single    1.411  0.020  1.411
 975  CAF  CAJ  aromatic  1.385  0.020  1.385
 975  CAJ  OAC  single    1.354  0.020  1.354
 975  CAF  H1   single    0.930  0.020  1.080
 975  OAC  H2   single    0.850  0.020  0.980
 975  OAB  H3   single    0.850  0.020  0.980
 975  CAD  H4   single    0.930  0.020  1.080
 975  CAE  H5   single    0.930  0.020  1.080
 975  CAH  H6   single    0.970  0.020  1.090
 975  CAH  H7   single    0.970  0.020  1.090
 975  CAG  H8   single    0.970  0.020  1.090
 975  CAG  H9   single    0.970  0.020  1.090
 975  OAA  H10  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
 975  H1   CAF  CAK  119.72  3.000
 975  H1   CAF  CAJ  119.02  3.000
 975  CAK  CAF  CAJ  121.26  3.000
 975  CAI  CAJ  OAC  116.16  3.000
 975  OAC  CAJ  CAF  123.83  3.000
 975  CAI  CAJ  CAF  120.00  3.000
 975  H2   OAC  CAJ  110.77  3.000
 975  CAD  CAI  OAB  119.36  3.000
 975  OAB  CAI  CAJ  121.73  3.000
 975  CAD  CAI  CAJ  118.91  3.000
 975  H3   OAB  CAI  110.42  3.000
 975  H4   CAD  CAE  120.25  3.000
 975  H4   CAD  CAI  119.08  3.000
 975  CAE  CAD  CAI  120.67  3.000
 975  H5   CAE  CAK  119.95  3.000
 975  H5   CAE  CAD  119.16  3.000
 975  CAK  CAE  CAD  120.89  3.000
 975  CAH  CAK  CAE  121.45  3.000
 975  CAH  CAK  CAF  120.24  3.000
 975  CAE  CAK  CAF  118.27  3.000
 975  H7   CAH  H6   107.13  3.000
 975  H7   CAH  CAG  109.26  3.000
 975  H6   CAH  CAG  109.15  3.000
 975  H7   CAH  CAK  109.94  3.000
 975  H6   CAH  CAK  110.17  3.000
 975  CAG  CAH  CAK  111.10  3.000
 975  H9   CAG  H8   106.77  3.000
 975  H9   CAG  OAA  111.54  3.000
 975  H8   CAG  OAA  111.61  3.000
 975  H9   CAG  CAH  109.06  3.000
 975  H8   CAG  CAH  109.05  3.000
 975  OAA  CAG  CAH  108.74  3.000
 975  H10  OAA  CAG  108.17  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
 975  CONST_01  CAD  CAE  CAK  CAF    0.00   0.0  0
 975  CONST_02  CAD  CAI  CAJ  CAF    0.00   0.0  0
 975  CONST_03  CAE  CAD  CAI  CAJ    0.00   0.0  0
 975  CONST_04  CAE  CAK  CAF  CAJ    0.00   0.0  0
 975  CONST_05  CAK  CAE  CAD  CAI    0.00   0.0  0
 975  CONST_06  CAK  CAF  CAJ  CAI    0.00   0.0  0
 975  CONST_07  OAB  CAI  CAJ  CAF  180.00   0.0  0
 975  CONST_08  CAH  CAK  CAF  CAJ  180.00   0.0  0
 975  CONST_09  CAD  CAI  CAJ  OAC  180.00   0.0  0
 975  CONST_10  CAK  CAF  CAJ  OAC  180.00   0.0  0
 975  CONST_11  CAE  CAD  CAI  OAB  180.00   0.0  0
 975  CONST_12  CAH  CAK  CAE  CAD  180.00   0.0  0
 975  CONST_13  H5   CAE  CAK  CAF  180.00   0.0  0
 975  CONST_14  H4   CAD  CAI  CAJ  180.00   0.0  0
 975  CONST_15  H1   CAF  CAJ  CAI  180.00   0.0  0
 975  Var_01    CAG  CAH  CAK  CAF  -80.64  30.0  3
 975  Var_02    OAA  CAG  CAH  CAK  179.99  30.0  3

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
 975  plan-1  CAF  0.020
 975  plan-1  CAJ  0.020
 975  plan-1  OAC  0.020
 975  plan-1  CAI  0.020
 975  plan-1  OAB  0.020
 975  plan-1  CAD  0.020
 975  plan-1  CAE  0.020
 975  plan-1  CAK  0.020
 975  plan-1  CAH  0.020
 975  plan-1  H1   0.020
 975  plan-1  H4   0.020
 975  plan-1  H5   0.020

