# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:43:09 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)cc1
#
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
 PCR  PCR  '4-methylphenol           '  ligand  16  8  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PCR
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
 PCR  CB    C  CH3   0  -0.718  -0.0244  -0.0097   2.9280
 PCR  CG    C  CR6   0   0.085  -0.0027  -0.0215   1.4265
 PCR  CD1   C  CR16  0  -0.291   1.2023   0.0093   0.7270
 PCR  CE1   C  CR16  0  -0.314   1.2318   0.0253  -0.6603
 PCR  CD2   C  CR16  0  -0.296  -1.1831  -0.0380   0.6876
 PCR  CE2   C  CR16  0  -0.314  -1.1664  -0.0214  -0.7008
 PCR  CZ    C  CR6   0   0.307   0.0437   0.0123  -1.3822
 PCR  OH    O  OH1   0  -0.676   0.0667   0.0709  -2.7509
 PCR  HB1   H  HCH3  0   0.242   0.8046  -0.5821   3.3442
 PCR  HB2   H  HCH3  0   0.246   0.0624   1.0082   3.3143
 PCR  HB3   H  HCH3  0   0.242  -0.9519  -0.4270   3.3186
 PCR  HD11  H  HCR6  0   0.248   2.1373   0.0171   1.2755
 PCR  HE11  H  HCR6  0   0.260   2.1791   0.0525  -1.1852
 PCR  HD21  H  HCR6  0   0.248  -2.1364  -0.0694   1.2028
 PCR  HE21  H  HCR6  0   0.260  -2.0966  -0.0318  -1.2560
 PCR  HO1   H  HOH1  0   0.471   0.0822  -0.8212  -3.1144

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
 PCR  CB   CG    single    1.502  0.020  1.502
 PCR  CB   HB1   single    0.970  0.020  1.090
 PCR  CB   HB2   single    0.970  0.020  1.090
 PCR  CB   HB3   single    0.970  0.020  1.090
 PCR  CG   CD1   aromatic  1.394  0.020  1.394
 PCR  CG   CD2   aromatic  1.393  0.020  1.393
 PCR  CD1  CE1   aromatic  1.388  0.020  1.388
 PCR  CD1  HD11  single    0.930  0.020  1.080
 PCR  CE1  CZ    aromatic  1.390  0.020  1.390
 PCR  CE1  HE11  single    0.930  0.020  1.080
 PCR  CD2  CE2   aromatic  1.389  0.020  1.389
 PCR  CD2  HD21  single    0.930  0.020  1.080
 PCR  CE2  CZ    aromatic  1.389  0.020  1.389
 PCR  CE2  HE21  single    0.930  0.020  1.080
 PCR  CZ   OH    single    1.370  0.020  1.370
 PCR  OH   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
 PCR  HB3   CB   HB2  107.33  3.000
 PCR  HB3   CB   HB1  108.02  3.000
 PCR  HB2   CB   HB1  107.09  3.000
 PCR  HB3   CB   CG   111.58  3.000
 PCR  HB2   CB   CG   111.09  3.000
 PCR  HB1   CB   CG   111.51  3.000
 PCR  CD2   CG   CD1  117.83  3.000
 PCR  CD2   CG   CB   121.22  3.000
 PCR  CD1   CG   CB   120.94  3.000
 PCR  HD11  CD1  CE1  119.17  3.000
 PCR  HD11  CD1  CG   119.47  3.000
 PCR  CE1   CD1  CG   121.36  3.000
 PCR  HE11  CE1  CZ   119.72  3.000
 PCR  HE11  CE1  CD1  120.22  3.000
 PCR  CZ    CE1  CD1  120.05  3.000
 PCR  HD21  CD2  CE2  119.08  3.000
 PCR  HD21  CD2  CG   119.57  3.000
 PCR  CE2   CD2  CG   121.34  3.000
 PCR  HE21  CE2  CZ   119.79  3.000
 PCR  HE21  CE2  CD2  120.13  3.000
 PCR  CZ    CE2  CD2  120.08  3.000
 PCR  OH    CZ   CE2  120.38  3.000
 PCR  OH    CZ   CE1  120.26  3.000
 PCR  CE2   CZ   CE1  119.33  3.000
 PCR  HO1   OH   CZ   109.73  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
 PCR  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 PCR  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 PCR  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 PCR  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 PCR  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 PCR  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 PCR  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 PCR  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 PCR  CONST_09  OH    CZ   CE1  CD1  180.00   0.0  0
 PCR  CONST_10  OH    CZ   CE2  CD2  180.00   0.0  0
 PCR  CONST_11  HE11  CE1  CD1  CG   180.00   0.0  0
 PCR  CONST_12  HE21  CE2  CD2  CG   180.00   0.0  0
 PCR  CONST_13  HD21  CD2  CG   CD1  180.00   0.0  0
 PCR  CONST_14  HD11  CD1  CG   CD2  180.00   0.0  0
 PCR  Var_01    HB1   CB   CG   CD1  -36.33  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
 PCR  plan-1  CB    0.020
 PCR  plan-1  CG    0.020
 PCR  plan-1  CD1   0.020
 PCR  plan-1  CE1   0.020
 PCR  plan-1  CD2   0.020
 PCR  plan-1  CE2   0.020
 PCR  plan-1  CZ    0.020
 PCR  plan-1  OH    0.020
 PCR  plan-1  HD11  0.020
 PCR  plan-1  HE11  0.020
 PCR  plan-1  HD21  0.020
 PCR  plan-1  HE21  0.020

