# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:55:04 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (3-methylphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CO)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
 B74  B74  '(3-methylphenyl)methanol '  ligand  19  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B74
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
 B74  CB1   C  CH2   0  -0.230   2.2188   0.3696  -0.5428
 B74  CG    C  CR16  0  -0.339  -0.2234   0.8630  -0.2320
 B74  CD1   C  CR6   0   0.110   0.8018  -0.0727  -0.3150
 B74  CD2   C  CR6   0   0.113  -1.5411   0.4868   0.0215
 B74  CE1   C  CR16  0  -0.311   0.5017  -1.4194  -0.1290
 B74  CE2   C  CR16  0  -0.314  -1.8165  -0.8660   0.2031
 B74  CZ    C  CR16  0  -0.230  -0.8034  -1.8131   0.1264
 B74  CB2   C  CH3   0  -0.724  -2.6340   1.5154   0.0700
 B74  O1    O  OH1   0  -0.668   2.8237   0.5841   0.7176
 B74  HB11  H  HCH2  0   0.207   2.7536  -0.3973  -1.1158
 B74  HB12  H  HCH2  0   0.207   2.2235   1.2835  -1.1491
 B74  HE1   H  HCR6  0   0.248   1.2896  -2.1610  -0.1869
 B74  HE2   H  HCR6  0   0.247  -2.8329  -1.1832   0.4048
 B74  HZ    H  HCR6  0   0.252  -1.0360  -2.8608   0.2676
 B74  HB21  H  HCH3  0   0.248  -2.9604   1.7873  -0.9357
 B74  HB22  H  HCH3  0   0.244  -3.5074   1.1477   0.6074
 B74  H1    H  HCH3  0   0.244  -2.3000   2.4310   0.5583
 B74  H2    H  HOH1  0   0.455   3.7330   0.8583   0.5624
 B74  HG    H  HCR6  0   0.241   0.0074   1.9140  -0.3749

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
 B74  CE2  CZ    aromatic  1.389  0.020  1.389
 B74  CE2  CD2   aromatic  1.393  0.020  1.393
 B74  CZ   CE1   aromatic  1.387  0.020  1.387
 B74  CB2  CD2   single    1.501  0.020  1.501
 B74  CD2  CG    aromatic  1.394  0.020  1.394
 B74  CE1  CD1   aromatic  1.392  0.020  1.392
 B74  CG   CD1   aromatic  1.391  0.020  1.391
 B74  CD1  CB1   single    1.502  0.020  1.502
 B74  CB1  O1    single    1.414  0.020  1.414
 B74  CB1  HB11  single    0.970  0.020  1.090
 B74  CB1  HB12  single    0.970  0.020  1.090
 B74  CG   HG    single    0.930  0.020  1.080
 B74  CE1  HE1   single    0.930  0.020  1.080
 B74  CE2  HE2   single    0.930  0.020  1.080
 B74  CZ   HZ    single    0.930  0.020  1.080
 B74  CB2  HB21  single    0.970  0.020  1.090
 B74  CB2  HB22  single    0.970  0.020  1.090
 B74  CB2  H1    single    0.970  0.020  1.090
 B74  O1   H2    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
 B74  HB12  CB1  HB11  106.97  3.000
 B74  HB12  CB1  O1    111.37  3.000
 B74  HB11  CB1  O1    111.29  3.000
 B74  HB12  CB1  CD1   109.47  3.000
 B74  HB11  CB1  CD1   109.48  3.000
 B74  O1    CB1  CD1   108.24  3.000
 B74  HG    CG   CD2   119.10  3.000
 B74  HG    CG   CD1   119.14  3.000
 B74  CD2   CG   CD1   121.76  3.000
 B74  CE1   CD1  CG    118.95  3.000
 B74  CG    CD1  CB1   120.43  3.000
 B74  CE1   CD1  CB1   120.57  3.000
 B74  CB2   CD2  CE2   121.15  3.000
 B74  CB2   CD2  CG    120.61  3.000
 B74  CE2   CD2  CG    118.23  3.000
 B74  HE1   CE1  CZ    119.99  3.000
 B74  HE1   CE1  CD1   119.88  3.000
 B74  CZ    CE1  CD1   120.13  3.000
 B74  HE2   CE2  CZ    119.66  3.000
 B74  HE2   CE2  CD2   119.61  3.000
 B74  CZ    CE2  CD2   120.73  3.000
 B74  HZ    CZ   CE2   119.73  3.000
 B74  HZ    CZ   CE1   120.07  3.000
 B74  CE2   CZ   CE1   120.20  3.000
 B74  H1    CB2  HB22  107.95  3.000
 B74  H1    CB2  HB21  107.16  3.000
 B74  HB22  CB2  HB21  107.38  3.000
 B74  H1    CB2  CD2   111.52  3.000
 B74  HB22  CB2  CD2   111.61  3.000
 B74  HB21  CB2  CD2   111.00  3.000
 B74  H2    O1   CB1   107.67  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
 B74  CONST_01  CZ    CE2  CD2  CG     0.00   0.0  0
 B74  CONST_02  CZ    CE1  CD1  CG     0.00   0.0  0
 B74  CONST_03  CE2   CZ   CE1  CD1    0.00   0.0  0
 B74  CONST_04  CE2   CD2  CG   CD1    0.00   0.0  0
 B74  CONST_05  CE1   CZ   CE2  CD2    0.00   0.0  0
 B74  CONST_06  CE1   CD1  CG   CD2    0.00   0.0  0
 B74  CONST_07  CZ    CE1  CD1  CB1  180.00   0.0  0
 B74  CONST_08  CD2   CG   CD1  CB1  180.00   0.0  0
 B74  CONST_09  CB2   CD2  CG   CD1  180.00   0.0  0
 B74  CONST_10  CB2   CD2  CE2  CZ   180.00   0.0  0
 B74  CONST_11  HE2   CE2  CD2  CG   180.00   0.0  0
 B74  CONST_12  HE1   CE1  CD1  CG   180.00   0.0  0
 B74  CONST_13  HZ    CZ   CE1  CD1  180.00   0.0  0
 B74  CONST_14  HG    CG   CD1  CE1  180.00   0.0  0
 B74  Var_01    O1    CB1  CD1  CG    90.11  30.0  2
 B74  Var_02    HB21  CB2  CD2  CG    80.35  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
 B74  plan-1  CB1  0.020
 B74  plan-1  CG   0.020
 B74  plan-1  CD1  0.020
 B74  plan-1  CD2  0.020
 B74  plan-1  CE1  0.020
 B74  plan-1  CE2  0.020
 B74  plan-1  CZ   0.020
 B74  plan-1  CB2  0.020
 B74  plan-1  HE1  0.020
 B74  plan-1  HE2  0.020
 B74  plan-1  HZ   0.020
 B74  plan-1  HG   0.020

