# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:50:22 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1
#
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
 IPH  IPH  'phenol                   '  ligand  13  7  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IPH
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
 IPH  C1   C  CR6   0   0.353   9.9526  35.3811  32.6343
 IPH  C2   C  CR16  0  -0.335  10.5473  36.4414  31.9516
 IPH  C3   C  CR16  0  -0.241  11.6325  37.0993  32.5096
 IPH  C4   C  CR16  0  -0.282  12.1392  36.7163  33.7461
 IPH  C5   C  CR16  0  -0.241  11.5420  35.6609  34.4215
 IPH  C6   C  CR16  0  -0.380  10.4542  34.9934  33.8751
 IPH  O1   O  OH1   0  -0.631   8.9018  34.7704  32.0499
 IPH  H2   H  HCR6  0   0.259  10.1562  36.7430  30.9877
 IPH  H3   H  HCR6  0   0.254  12.0863  37.9202  31.9689
 IPH  H4   H  HCR6  0   0.250  12.9876  37.2331  34.1743
 IPH  H5   H  HCR6  0   0.256  11.9232  35.3481  35.3852
 IPH  H6   H  HCR6  0   0.267   9.9979  34.1702  34.4142
 IPH  HO1  H  HOH1  0   0.471   8.5693  34.0594  32.6097

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
 IPH  C1  C2   aromatic  1.394  0.020  1.394
 IPH  C1  C6   aromatic  1.393  0.020  1.393
 IPH  C1  O1   single    1.349  0.020  1.349
 IPH  C2  C3   aromatic  1.386  0.020  1.386
 IPH  C2  H2   single    0.930  0.020  1.080
 IPH  C3  C4   aromatic  1.390  0.020  1.390
 IPH  C3  H3   single    0.930  0.020  1.080
 IPH  C4  C5   aromatic  1.388  0.020  1.388
 IPH  C4  H4   single    0.930  0.020  1.080
 IPH  C5  C6   aromatic  1.388  0.020  1.388
 IPH  C5  H5   single    0.930  0.020  1.080
 IPH  C6  H6   single    0.930  0.020  1.080
 IPH  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
 IPH  O1   C1  C6  122.71  3.000
 IPH  O1   C1  C2  117.68  3.000
 IPH  C6   C1  C2  119.61  3.000
 IPH  H2   C2  C3  120.58  3.000
 IPH  H2   C2  C1  119.57  3.000
 IPH  C3   C2  C1  119.85  3.000
 IPH  H3   C3  C4  120.03  3.000
 IPH  H3   C3  C2  119.14  3.000
 IPH  C4   C3  C2  120.84  3.000
 IPH  H4   C4  C5  120.54  3.000
 IPH  H4   C4  C3  120.42  3.000
 IPH  C5   C4  C3  119.04  3.000
 IPH  H5   C5  C6  119.17  3.000
 IPH  H5   C5  C4  120.09  3.000
 IPH  C6   C5  C4  120.74  3.000
 IPH  H6   C6  C5  119.93  3.000
 IPH  H6   C6  C1  120.15  3.000
 IPH  C5   C6  C1  119.92  3.000
 IPH  HO1  O1  C1  110.56  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
 IPH  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 IPH  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 IPH  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 IPH  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 IPH  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 IPH  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 IPH  CONST_07  O1  C1  C2  C3  180.00  0.0  0
 IPH  CONST_08  O1  C1  C6  C5  180.00  0.0  0
 IPH  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 IPH  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 IPH  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 IPH  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 IPH  CONST_13  H2  C2  C3  C4  180.00  0.0  0

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
 IPH  plan-1  C1  0.020
 IPH  plan-1  C2  0.020
 IPH  plan-1  C3  0.020
 IPH  plan-1  C4  0.020
 IPH  plan-1  C5  0.020
 IPH  plan-1  C6  0.020
 IPH  plan-1  O1  0.020
 IPH  plan-1  H2  0.020
 IPH  plan-1  H3  0.020
 IPH  plan-1  H4  0.020
 IPH  plan-1  H5  0.020
 IPH  plan-1  H6  0.020

