# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:28:06 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: phenylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccccc1
#
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
 010  010  'phenylmethanol           '  ligand  16  8  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_010
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
 010  C   C  CH2   0  -0.225   1.9444   0.1079  -0.5296
 010  O   O  OH1   0  -0.668   2.6033  -0.3411   0.6368
 010  C1  C  CR16  0  -0.305  -0.2922   1.2319  -0.2422
 010  C2  C  CR16  0  -0.242  -1.6611   1.1835  -0.0008
 010  C3  C  CR16  0  -0.266  -2.2867  -0.0371   0.2083
 010  C4  C  CR16  0  -0.244  -1.5393  -1.2093   0.1729
 010  C5  C  CR16  0  -0.279  -0.1750  -1.1560  -0.0715
 010  C6  C  CR6   0   0.085   0.4628   0.0653  -0.2847
 010  H   H  HCH2  0   0.210   2.2417   1.1295  -0.7972
 010  HA  H  HCH2  0   0.211   2.1889  -0.5269  -1.3904
 010  HO  H  HOH1  0   0.455   3.5429  -0.4057   0.4415
 010  H2  H  HCR6  0   0.255  -2.2355   2.1003   0.0300
 010  H3  H  HCR6  0   0.256  -3.3520  -0.0781   0.3946
 010  H4  H  HCR6  0   0.255  -2.0217  -2.1647   0.3342
 010  H5  H  HCR6  0   0.251   0.3990  -2.0748  -0.1067
 010  H1  H  HCR6  0   0.251   0.1892   2.1907  -0.4009

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
 010  O   C   single    1.413  0.020  1.413
 010  C   C6  single    1.502  0.020  1.502
 010  C   H   single    0.970  0.020  1.090
 010  C   HA  single    0.970  0.020  1.090
 010  O   HO  single    0.850  0.020  0.980
 010  C6  C1  aromatic  1.390  0.020  1.390
 010  C1  C2  aromatic  1.391  0.020  1.391
 010  C1  H1  single    0.930  0.020  1.080
 010  C2  C3  aromatic  1.387  0.020  1.387
 010  C2  H2  single    0.930  0.020  1.080
 010  C4  C3  aromatic  1.391  0.020  1.391
 010  C3  H3  single    0.930  0.020  1.080
 010  C5  C4  aromatic  1.387  0.020  1.387
 010  C4  H4  single    0.930  0.020  1.080
 010  C6  C5  aromatic  1.394  0.020  1.394
 010  C5  H5  single    0.930  0.020  1.080

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
 010  HA  C   H   106.68  3.000
 010  HA  C   C6  109.35  3.000
 010  H   C   C6  109.47  3.000
 010  HA  C   O   111.10  3.000
 010  H   C   O   111.77  3.000
 010  C6  C   O   108.44  3.000
 010  HO  O   C   108.02  3.000
 010  H1  C1  C6  119.75  3.000
 010  H1  C1  C2  119.55  3.000
 010  C6  C1  C2  120.70  3.000
 010  H2  C2  C3  120.11  3.000
 010  H2  C2  C1  119.85  3.000
 010  C3  C2  C1  120.04  3.000
 010  H3  C3  C4  120.10  3.000
 010  H3  C3  C2  120.21  3.000
 010  C4  C3  C2  119.69  3.000
 010  H4  C4  C5  119.90  3.000
 010  H4  C4  C3  120.05  3.000
 010  C5  C4  C3  120.05  3.000
 010  H5  C5  C6  119.69  3.000
 010  H5  C5  C4  119.61  3.000
 010  C6  C5  C4  120.70  3.000
 010  C5  C6  C1  118.81  3.000
 010  C5  C6  C   120.06  3.000
 010  C1  C6  C   121.12  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
 010  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 010  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 010  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 010  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 010  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 010  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 010  CONST_07  C2  C1  C6  C   180.00   0.0  0
 010  CONST_08  C4  C5  C6  C   180.00   0.0  0
 010  CONST_09  H5  C5  C6  C1  180.00   0.0  0
 010  CONST_10  H3  C3  C2  C1  180.00   0.0  0
 010  CONST_11  H4  C4  C3  C2  180.00   0.0  0
 010  CONST_12  H1  C1  C2  C3  180.00   0.0  0
 010  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 010  Var_01    C1  C6  C   O   114.06  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
 010  plan-1  C   0.020
 010  plan-1  C1  0.020
 010  plan-1  C2  0.020
 010  plan-1  C3  0.020
 010  plan-1  C4  0.020
 010  plan-1  C5  0.020
 010  plan-1  C6  0.020
 010  plan-1  H2  0.020
 010  plan-1  H3  0.020
 010  plan-1  H4  0.020
 010  plan-1  H5  0.020
 010  plan-1  H1  0.020

