# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:20:11 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-(hydroxymethyl)-6-methoxy-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CO)c1O
#
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
 OKE  OKE  2-(hydroxymethyl)-6-methoxy-phenol  ligand  21  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OKE
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
 OKE  C10   C  CR6   0   0.251   9.1727  -26.4698  -19.1749
 OKE  C01   C  CH3   0  -0.428  10.6656  -27.5007  -16.0373
 OKE  C03   C  CR6   0   0.309   9.6345  -27.3348  -18.1726
 OKE  C04   C  CR16  0  -0.388   9.5667  -28.7070  -18.3579
 OKE  C05   C  CR16  0  -0.258   9.0371  -29.2108  -19.5412
 OKE  C06   C  CR16  0  -0.317   8.5808  -28.3563  -20.5303
 OKE  C07   C  CR6   0  -0.072   8.6441  -26.9745  -20.3574
 OKE  C08   C  CH2   0  -0.160   8.1647  -26.0014  -21.4006
 OKE  O02   O  O2    0  -0.491  10.1234  -26.7125  -17.0762
 OKE  O09   O  OH1   0  -0.665   7.6739  -26.6982  -22.5165
 OKE  O11   O  OH1   0  -0.627   9.2306  -25.1286  -19.0189
 OKE  H013  H  HCH3  0   0.259  11.0123  -26.8103  -15.2725
 OKE  H011  H  HCH3  0   0.229   9.9180  -28.1664  -15.5984
 OKE  H012  H  HCH3  0   0.228  11.5123  -28.1000  -16.3827
 OKE  H041  H  HCR6  0   0.277   9.9187  -29.3895  -17.5960
 OKE  H051  H  HCR6  0   0.248   8.9846  -30.2819  -19.6841
 OKE  H061  H  HCR6  0   0.249   8.1720  -28.7660  -21.4427
 OKE  H082  H  HCH2  0   0.213   8.9942  -25.3361  -21.6769
 OKE  H081  H  HCH2  0   0.213   7.3919  -25.3567  -20.9598
 OKE  H091  H  HOH1  0   0.459   7.3780  -26.0511  -23.1628
 OKE  H111  H  HOH1  0   0.470   9.6249  -24.9105  -18.1655

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
 OKE  O09  C08   single    1.404  0.020  1.404
 OKE  C08  C07   single    1.505  0.020  1.505
 OKE  C06  C07   aromatic  1.394  0.020  1.394
 OKE  C06  C05   aromatic  1.384  0.020  1.384
 OKE  C07  C10   aromatic  1.390  0.020  1.390
 OKE  C05  C04   aromatic  1.391  0.020  1.391
 OKE  C10  O11   single    1.352  0.020  1.352
 OKE  C10  C03   aromatic  1.402  0.020  1.402
 OKE  C04  C03   aromatic  1.386  0.020  1.386
 OKE  C03  O02   single    1.352  0.020  1.352
 OKE  O02  C01   single    1.412  0.020  1.412
 OKE  C01  H013  single    0.970  0.020  1.090
 OKE  C01  H011  single    0.970  0.020  1.090
 OKE  C01  H012  single    0.970  0.020  1.090
 OKE  C04  H041  single    0.930  0.020  1.080
 OKE  C05  H051  single    0.930  0.020  1.080
 OKE  C06  H061  single    0.930  0.020  1.080
 OKE  C08  H082  single    0.970  0.020  1.090
 OKE  C08  H081  single    0.970  0.020  1.090
 OKE  O09  H091  single    0.850  0.020  0.980
 OKE  O11  H111  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
 OKE  O11   C10  C07   118.35  3.000
 OKE  O11   C10  C03   121.03  3.000
 OKE  C07   C10  C03   120.62  3.000
 OKE  H012  C01  H011  108.82  3.000
 OKE  H012  C01  H013  108.87  3.000
 OKE  H011  C01  H013  108.81  3.000
 OKE  H012  C01  O02   111.77  3.000
 OKE  H011  C01  O02   111.88  3.000
 OKE  H013  C01  O02   106.59  3.000
 OKE  O02   C03  C04   125.56  3.000
 OKE  O02   C03  C10   114.51  3.000
 OKE  C04   C03  C10   119.93  3.000
 OKE  H041  C04  C05   119.64  3.000
 OKE  H041  C04  C03   120.96  3.000
 OKE  C05   C04  C03   119.40  3.000
 OKE  H051  C05  C06   120.04  3.000
 OKE  H051  C05  C04   119.31  3.000
 OKE  C06   C05  C04   120.65  3.000
 OKE  H061  C06  C07   119.85  3.000
 OKE  H061  C06  C05   119.60  3.000
 OKE  C07   C06  C05   120.55  3.000
 OKE  C08   C07  C06   122.72  3.000
 OKE  C06   C07  C10   118.86  3.000
 OKE  C08   C07  C10   118.42  3.000
 OKE  H081  C08  H082  106.06  3.000
 OKE  H081  C08  O09   111.36  3.000
 OKE  H082  C08  O09   111.39  3.000
 OKE  H081  C08  C07   108.98  3.000
 OKE  H082  C08  C07   108.99  3.000
 OKE  O09   C08  C07   109.96  3.000
 OKE  C03   O02  C01   118.59  3.000
 OKE  H091  O09  C08   107.93  3.000
 OKE  H111  O11  C10   110.11  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
 OKE  CONST_01  C05   C06  C07  C10    0.00   0.0  0
 OKE  CONST_02  C05   C04  C03  C10    0.00   0.0  0
 OKE  CONST_03  C06   C07  C10  C03    0.00   0.0  0
 OKE  CONST_04  C06   C05  C04  C03    0.00   0.0  0
 OKE  CONST_05  C07   C06  C05  C04    0.00   0.0  0
 OKE  CONST_06  C07   C10  C03  C04    0.00   0.0  0
 OKE  CONST_07  C08   C07  C10  C03  180.00   0.0  0
 OKE  CONST_08  O11   C10  C03  C04  180.00   0.0  0
 OKE  CONST_09  C08   C07  C06  C05  180.00   0.0  0
 OKE  CONST_10  O02   C03  C04  C05  180.00   0.0  0
 OKE  CONST_11  O11   C10  C07  C06  180.00   0.0  0
 OKE  CONST_12  O02   C03  C10  C07  180.00   0.0  0
 OKE  CONST_13  H061  C06  C07  C10  180.00   0.0  0
 OKE  CONST_14  H041  C04  C03  C10  180.00   0.0  0
 OKE  CONST_15  H051  C05  C04  C03  180.00   0.0  0
 OKE  Var_01    O09   C08  C07  C10  179.77  30.0  2
 OKE  Var_02    C04   C03  O02  C01    2.64  30.0  3
 OKE  Var_03    H013  C01  O02  C03  178.99  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
 OKE  plan-1  C10   0.020
 OKE  plan-1  C03   0.020
 OKE  plan-1  C04   0.020
 OKE  plan-1  C05   0.020
 OKE  plan-1  C06   0.020
 OKE  plan-1  C07   0.020
 OKE  plan-1  C08   0.020
 OKE  plan-1  O02   0.020
 OKE  plan-1  O11   0.020
 OKE  plan-1  H041  0.020
 OKE  plan-1  H051  0.020
 OKE  plan-1  H061  0.020

