# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:47:41 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-(hydroxymethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccccc1O
#
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
 SA9  SA9  '2-(hydroxymethyl)phenol  '  ligand  17  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SA9
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
 SA9  OAA   O  OH1   0  -0.663   2.7314   0.6234  -0.1249
 SA9  CAC   C  CR16  0  -0.257  -2.2422   0.8449   0.0150
 SA9  CAD   C  CR16  0  -0.268  -1.2220   1.7845   0.0060
 SA9  CAE   C  CR16  0  -0.334  -1.9403  -0.5076  -0.0254
 SA9  CAF   C  CR16  0  -0.299   0.0997   1.3601  -0.0369
 SA9  CAG   C  CH2   0  -0.203   1.8550  -0.4694  -0.1006
 SA9  CAH   C  CR6   0   0.322  -0.6149  -0.9270  -0.0703
 SA9  CAI   C  CR6   0  -0.069   0.4269   0.0091  -0.0726
 SA9  HOAA  H  HOH1  0   0.464   3.6304   0.2832  -0.1281
 SA9  HOAB  H  HOH1  0   0.476   0.5235  -2.4809  -0.2541
 SA9  HAC   H  HCR6  0   0.254  -3.2777   1.1585   0.0503
 SA9  HAD   H  HCR6  0   0.249  -1.4480   2.8422   0.0339
 SA9  HAE   H  HCR6  0   0.261  -2.7292  -1.2495  -0.0238
 SA9  HAF   H  HCR6  0   0.257   0.8900   2.0978  -0.0399
 SA9  HAG   H  HCH2  0   0.217   2.0038  -1.1115  -0.9825
 SA9  HAGA  H  HCH2  0   0.224   2.0361  -1.1052   0.7790
 SA9  OAB   O  OH1   0  -0.629  -0.4012  -2.2632  -0.1006

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
 SA9  OAA  CAG   single    1.401  0.020  1.401
 SA9  OAB  CAH   single    1.354  0.020  1.354
 SA9  CAC  CAD   aromatic  1.387  0.020  1.387
 SA9  CAC  CAE   aromatic  1.386  0.020  1.386
 SA9  CAD  CAF   aromatic  1.389  0.020  1.389
 SA9  CAE  CAH   aromatic  1.391  0.020  1.391
 SA9  CAF  CAI   aromatic  1.391  0.020  1.391
 SA9  CAG  CAI   single    1.506  0.020  1.506
 SA9  CAH  CAI   aromatic  1.401  0.020  1.401
 SA9  OAA  HOAA  single    0.850  0.020  0.980
 SA9  OAB  HOAB  single    0.850  0.020  0.980
 SA9  CAC  HAC   single    0.930  0.020  1.080
 SA9  CAD  HAD   single    0.930  0.020  1.080
 SA9  CAE  HAE   single    0.930  0.020  1.080
 SA9  CAF  HAF   single    0.930  0.020  1.080
 SA9  CAG  HAG   single    0.970  0.020  1.090
 SA9  CAG  HAGA  single    0.970  0.020  1.090

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
 SA9  HOAA  OAA  CAG  108.00  3.000
 SA9  HAC   CAC  CAE  119.47  3.000
 SA9  HAC   CAC  CAD  120.50  3.000
 SA9  CAE   CAC  CAD  120.03  3.000
 SA9  HAD   CAD  CAF  119.89  3.000
 SA9  HAD   CAD  CAC  120.56  3.000
 SA9  CAF   CAD  CAC  119.55  3.000
 SA9  HAE   CAE  CAH  119.19  3.000
 SA9  HAE   CAE  CAC  120.64  3.000
 SA9  CAH   CAE  CAC  120.17  3.000
 SA9  HAF   CAF  CAI  119.40  3.000
 SA9  HAF   CAF  CAD  119.16  3.000
 SA9  CAI   CAF  CAD  121.44  3.000
 SA9  HAGA  CAG  HAG  106.33  3.000
 SA9  HAGA  CAG  CAI  108.95  3.000
 SA9  HAG   CAG  CAI  109.16  3.000
 SA9  HAGA  CAG  OAA  111.20  3.000
 SA9  HAG   CAG  OAA  110.88  3.000
 SA9  CAI   CAG  OAA  110.21  3.000
 SA9  CAI   CAH  CAE  120.49  3.000
 SA9  CAI   CAH  OAB  122.84  3.000
 SA9  CAE   CAH  OAB  116.67  3.000
 SA9  CAH   CAI  CAG  119.53  3.000
 SA9  CAH   CAI  CAF  118.31  3.000
 SA9  CAG   CAI  CAF  122.15  3.000
 SA9  HOAB  OAB  CAH  112.24  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
 SA9  CONST_01  CAI  CAF  CAD  CAC    0.00   0.0  0
 SA9  CONST_02  CAI  CAH  CAE  CAC    0.00   0.0  0
 SA9  CONST_03  CAH  CAE  CAC  CAD    0.00   0.0  0
 SA9  CONST_04  CAH  CAI  CAF  CAD    0.00   0.0  0
 SA9  CONST_05  CAF  CAD  CAC  CAE    0.00   0.0  0
 SA9  CONST_06  CAF  CAI  CAH  CAE    0.00   0.0  0
 SA9  CONST_07  CAC  CAE  CAH  OAB  180.00   0.0  0
 SA9  CONST_08  CAF  CAI  CAH  OAB  180.00   0.0  0
 SA9  CONST_09  CAG  CAI  CAF  CAD  180.00   0.0  0
 SA9  CONST_10  CAG  CAI  CAH  CAE  180.00   0.0  0
 SA9  CONST_11  HAF  CAF  CAD  CAC  180.00   0.0  0
 SA9  CONST_12  HAE  CAE  CAC  CAD  180.00   0.0  0
 SA9  CONST_13  HAD  CAD  CAC  CAE  180.00   0.0  0
 SA9  CONST_14  HAC  CAC  CAD  CAF  180.00   0.0  0
 SA9  Var_01    CAF  CAI  CAG  OAA   -1.73  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
 SA9  plan-1  CAC  0.020
 SA9  plan-1  CAD  0.020
 SA9  plan-1  CAE  0.020
 SA9  plan-1  CAF  0.020
 SA9  plan-1  CAG  0.020
 SA9  plan-1  CAH  0.020
 SA9  plan-1  CAI  0.020
 SA9  plan-1  HAC  0.020
 SA9  plan-1  HAD  0.020
 SA9  plan-1  HAE  0.020
 SA9  plan-1  HAF  0.020
 SA9  plan-1  OAB  0.020

