# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:01:28 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1O
#
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
 JZ0  JZ0  '2-methylphenol           '  ligand  16  8  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JZ0
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
 JZ0  C9    C  CR16  0  -0.193  -0.6510  -1.4223   0.0445
 JZ0  C10   C  CR16  0  -0.311  -1.8598  -0.7450   0.0996
 JZ0  C11   C  CR16  0  -0.246  -1.8638   0.6376   0.0754
 JZ0  C12   C  CR16  0  -0.395  -0.6660   1.3364  -0.0040
 JZ0  C13   C  CR6   0   0.433   0.5446   0.6486  -0.0283
 JZ0  C14   C  CR6   0  -0.119   0.5757  -0.7511  -0.0063
 JZ0  C15   C  CH3   0  -0.702   1.8744  -1.4989   0.0102
 JZ0  OAB   O  OH1   0  -0.652   1.7343   1.3148  -0.1027
 JZ0  H9    H  HCR6  0   0.264  -0.6261  -2.5120   0.0351
 JZ0  H10   H  HCR6  0   0.234  -2.7816  -1.3102   0.1489
 JZ0  H11   H  HCR6  0   0.241  -2.7879   1.1993   0.1224
 JZ0  H12   H  HCR6  0   0.255  -0.6882   2.4174  -0.0664
 JZ0  H15   H  HCH3  0   0.259   2.5600  -1.2003  -0.7834
 JZ0  H15A  H  HCH3  0   0.230   2.3823  -1.3582   0.9676
 JZ0  H15B  H  HCH3  0   0.223   1.6940  -2.5693  -0.0876
 JZ0  HOAB  H  HOH1  0   0.478   1.7364   2.0494   0.5209

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
 JZ0  C9   C10   aromatic  1.387  0.020  1.387
 JZ0  C9   C14   aromatic  1.399  0.020  1.399
 JZ0  C10  C11   aromatic  1.383  0.020  1.383
 JZ0  C11  C12   aromatic  1.389  0.020  1.389
 JZ0  C12  C13   aromatic  1.393  0.020  1.393
 JZ0  C13  C14   aromatic  1.400  0.020  1.400
 JZ0  C13  OAB   single    1.366  0.020  1.366
 JZ0  C14  C15   single    1.499  0.020  1.499
 JZ0  C9   H9    single    0.930  0.020  1.080
 JZ0  C10  H10   single    0.930  0.020  1.080
 JZ0  C11  H11   single    0.930  0.020  1.080
 JZ0  C12  H12   single    0.930  0.020  1.080
 JZ0  C15  H15   single    0.970  0.020  1.090
 JZ0  C15  H15A  single    0.970  0.020  1.090
 JZ0  C15  H15B  single    0.970  0.020  1.090
 JZ0  OAB  HOAB  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
 JZ0  H9    C9   C14   117.34  3.000
 JZ0  H9    C9   C10   120.57  3.000
 JZ0  C14   C9   C10   122.10  3.000
 JZ0  H10   C10  C11   121.36  3.000
 JZ0  H10   C10  C9    119.29  3.000
 JZ0  C11   C10  C9    119.35  3.000
 JZ0  H11   C11  C12   118.53  3.000
 JZ0  H11   C11  C10   121.37  3.000
 JZ0  C12   C11  C10   120.10  3.000
 JZ0  H12   C12  C13   120.65  3.000
 JZ0  H12   C12  C11   119.20  3.000
 JZ0  C13   C12  C11   120.14  3.000
 JZ0  OAB   C13  C14   117.98  3.000
 JZ0  OAB   C13  C12   121.15  3.000
 JZ0  C14   C13  C12   120.85  3.000
 JZ0  C15   C14  C13   121.21  3.000
 JZ0  C15   C14  C9    121.32  3.000
 JZ0  C13   C14  C9    117.43  3.000
 JZ0  H15B  C15  H15A  106.38  3.000
 JZ0  H15B  C15  H15   107.92  3.000
 JZ0  H15A  C15  H15   108.07  3.000
 JZ0  H15B  C15  C14   110.22  3.000
 JZ0  H15A  C15  C14   110.37  3.000
 JZ0  H15   C15  C14   113.59  3.000
 JZ0  HOAB  OAB  C13   109.79  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
 JZ0  CONST_01  C12  C11  C10  C9     0.00   0.0  0
 JZ0  CONST_02  C12  C13  C14  C9     0.00   0.0  0
 JZ0  CONST_03  C13  C14  C9   C10    0.00   0.0  0
 JZ0  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 JZ0  CONST_05  C14  C9   C10  C11    0.00   0.0  0
 JZ0  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 JZ0  CONST_07  OAB  C13  C14  C9   180.00   0.0  0
 JZ0  CONST_08  C15  C14  C9   C10  180.00   0.0  0
 JZ0  CONST_09  OAB  C13  C12  C11  180.00   0.0  0
 JZ0  CONST_10  C15  C14  C13  C12  180.00   0.0  0
 JZ0  CONST_11  H11  C11  C10  C9   180.00   0.0  0
 JZ0  CONST_12  H12  C12  C11  C10  180.00   0.0  0
 JZ0  CONST_13  H9   C9   C10  C11  180.00   0.0  0
 JZ0  CONST_14  H10  C10  C11  C12  180.00   0.0  0
 JZ0  Var_01    H15  C15  C14  C9   129.79  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
 JZ0  plan-1  C9   0.020
 JZ0  plan-1  C10  0.020
 JZ0  plan-1  C11  0.020
 JZ0  plan-1  C12  0.020
 JZ0  plan-1  C13  0.020
 JZ0  plan-1  C14  0.020
 JZ0  plan-1  C15  0.020
 JZ0  plan-1  OAB  0.020
 JZ0  plan-1  H9   0.020
 JZ0  plan-1  H10  0.020
 JZ0  plan-1  H11  0.020
 JZ0  plan-1  H12  0.020

