# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 23:41:21 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(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
 CRS  CRS  '3-methylphenol           '  ligand  16  8  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRS
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
 CRS  C1   C  CR6   0   0.370  -0.1970  -0.1059  -1.1966
 CRS  C2   C  CR16  0  -0.431  -0.9104  -0.1322  -0.0011
 CRS  C3   C  CR6   0   0.109  -0.2549  -0.0516   1.2248
 CRS  C4   C  CR16  0  -0.328   1.1339   0.0528   1.2406
 CRS  C5   C  CR16  0  -0.230   1.8429   0.0800   0.0468
 CRS  C6   C  CR16  0  -0.356   1.1914   0.0023  -1.1739
 CRS  C7   C  CH3   0  -0.722  -1.0412  -0.0502   2.5036
 CRS  O1   O  OH1   0  -0.636  -0.8030  -0.1847  -2.3997
 CRS  H2   H  HCR6  0   0.260  -1.9928  -0.2165  -0.0233
 CRS  H4   H  HCR6  0   0.243   1.6618   0.1123   2.1845
 CRS  H5   H  HCR6  0   0.254   2.9226   0.1589   0.0645
 CRS  H6   H  HCR6  0   0.259   1.7498   0.0218  -2.1014
 CRS  H71  H  HCH3  0   0.249  -1.2952   0.9688   2.8031
 CRS  H72  H  HCH3  0   0.243  -1.9765  -0.6004   2.4022
 CRS  H73  H  HCH3  0   0.244  -0.4740  -0.4942   3.3211
 CRS  HO1  H  HOH1  0   0.473  -1.7578  -0.2531  -2.2890

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
 CRS  C1  C2   aromatic  1.392  0.020  1.392
 CRS  C1  C6   aromatic  1.393  0.020  1.393
 CRS  C1  O1   single    1.349  0.020  1.349
 CRS  C2  C3   aromatic  1.392  0.020  1.392
 CRS  C2  H2   single    0.930  0.020  1.080
 CRS  C3  C4   aromatic  1.393  0.020  1.393
 CRS  C3  C7   single    1.501  0.020  1.501
 CRS  C4  C5   aromatic  1.389  0.020  1.389
 CRS  C4  H4   single    0.930  0.020  1.080
 CRS  C5  C6   aromatic  1.386  0.020  1.386
 CRS  C5  H5   single    0.930  0.020  1.080
 CRS  C6  H6   single    0.930  0.020  1.080
 CRS  C7  H71  single    0.970  0.020  1.090
 CRS  C7  H72  single    0.970  0.020  1.090
 CRS  C7  H73  single    0.970  0.020  1.090
 CRS  O1  HO1  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
 CRS  O1   C1  C6   117.82  3.000
 CRS  O1   C1  C2   122.30  3.000
 CRS  C6   C1  C2   119.88  3.000
 CRS  H2   C2  C3   119.46  3.000
 CRS  H2   C2  C1   119.64  3.000
 CRS  C3   C2  C1   120.90  3.000
 CRS  C7   C3  C4   120.83  3.000
 CRS  C7   C3  C2   120.23  3.000
 CRS  C4   C3  C2   118.93  3.000
 CRS  H4   C4  C5   119.95  3.000
 CRS  H4   C4  C3   120.00  3.000
 CRS  C5   C4  C3   120.05  3.000
 CRS  H5   C5  C6   119.16  3.000
 CRS  H5   C5  C4   119.77  3.000
 CRS  C6   C5  C4   121.07  3.000
 CRS  H6   C6  C5   120.73  3.000
 CRS  H6   C6  C1   120.10  3.000
 CRS  C5   C6  C1   119.16  3.000
 CRS  H73  C7  H72  108.11  3.000
 CRS  H73  C7  H71  107.19  3.000
 CRS  H72  C7  H71  107.28  3.000
 CRS  H73  C7  C3   111.47  3.000
 CRS  H72  C7  C3   111.70  3.000
 CRS  H71  C7  C3   110.88  3.000
 CRS  HO1  O1  C1   110.28  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
 CRS  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 CRS  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 CRS  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 CRS  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 CRS  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 CRS  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 CRS  CONST_07  C7   C3  C2  C1  180.00   0.0  0
 CRS  CONST_08  O1   C1  C2  C3  180.00   0.0  0
 CRS  CONST_09  C7   C3  C4  C5  180.00   0.0  0
 CRS  CONST_10  O1   C1  C6  C5  180.00   0.0  0
 CRS  CONST_11  H5   C5  C6  C1  180.00   0.0  0
 CRS  CONST_12  H6   C6  C1  C2  180.00   0.0  0
 CRS  CONST_13  H4   C4  C3  C2  180.00   0.0  0
 CRS  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 CRS  Var_01    H71  C7  C3  C2  -90.47  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
 CRS  plan-1  C1  0.020
 CRS  plan-1  C2  0.020
 CRS  plan-1  C3  0.020
 CRS  plan-1  C4  0.020
 CRS  plan-1  C5  0.020
 CRS  plan-1  C6  0.020
 CRS  plan-1  C7  0.020
 CRS  plan-1  O1  0.020
 CRS  plan-1  H2  0.020
 CRS  plan-1  H4  0.020
 CRS  plan-1  H5  0.020
 CRS  plan-1  H6  0.020

