# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 21:01:00 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-ethylbenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(O)c(O)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
 8RU  8RU  "4-ethylbenzene-1,2-diol"
  ligand  20  10  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8RU
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
 8RU  O01  O  OH1   0  -0.671  -20.0319  3.9528   -9.4390
 8RU  O02  O  OH1   0  -0.680  -21.8673  5.3416   -8.0220
 8RU  C03  C  CR6   0   0.225  -18.5279  7.2695   -9.5762
 8RU  C04  C  CH2   0  -0.512  -17.3315  7.9428  -10.1914
 8RU  C05  C  CR16  0  -0.463  -18.7421  5.9032   -9.7482
 8RU  C06  C  CR16  0  -0.379  -19.4694  8.0008   -8.8618
 8RU  C07  C  CR6   0   0.508  -19.8649  5.2772   -9.2296
 8RU  C08  C  CH3   0  -0.661  -17.5536  8.3117  -11.6552
 8RU  C09  C  CR16  0  -0.322  -20.5981  7.3844   -8.3321
 8RU  C10  C  CR6   0   0.104  -20.8030  6.0264   -8.5084
 8RU  H1   H  HOH1  0   0.480  -20.8525  3.6510   -9.0323
 8RU  H2   H  HOH1  0   0.473  -22.4863  5.9350   -7.5826
 8RU  H3   H  HCH2  0   0.201  -16.4580  7.2893  -10.1147
 8RU  H4   H  HCH2  0   0.248  -17.0889  8.8440   -9.6251
 8RU  H5   H  HCR6  0   0.252  -18.0150  5.3000  -10.2818
 8RU  H6   H  HCR6  0   0.225  -19.3288  9.0646   -8.7132
 8RU  H7   H  HCH3  0   0.261  -16.6820  8.8253  -12.0626
 8RU  H8   H  HCH3  0   0.230  -17.7347  7.4287  -12.2686
 8RU  H9   H  HCH3  0   0.196  -18.4142  8.9732  -11.7675
 8RU  H10  H  HCR6  0   0.284  -21.3217  7.9673   -7.7728

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
 8RU  C08  C04  single    1.526  0.020  1.526
 8RU  C04  C03  single    1.504  0.020  1.504
 8RU  C05  C03  aromatic  1.394  0.020  1.394
 8RU  C05  C07  aromatic  1.386  0.020  1.386
 8RU  O01  C07  single    1.351  0.020  1.351
 8RU  C03  C06  aromatic  1.390  0.020  1.390
 8RU  C07  C10  aromatic  1.400  0.020  1.400
 8RU  C06  C09  aromatic  1.391  0.020  1.391
 8RU  C10  C09  aromatic  1.385  0.020  1.385
 8RU  C10  O02  single    1.356  0.020  1.356
 8RU  O01  H1   single    0.850  0.020  0.980
 8RU  O02  H2   single    0.850  0.020  0.980
 8RU  C04  H3   single    0.970  0.020  1.090
 8RU  C04  H4   single    0.970  0.020  1.090
 8RU  C05  H5   single    0.930  0.020  1.080
 8RU  C06  H6   single    0.930  0.020  1.080
 8RU  C08  H7   single    0.970  0.020  1.090
 8RU  C08  H8   single    0.970  0.020  1.090
 8RU  C08  H9   single    0.970  0.020  1.090
 8RU  C09  H10  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
 8RU  H1   O01  C07  110.27  3.000
 8RU  H2   O02  C10  110.91  3.000
 8RU  C06  C03  C05  118.37  3.000
 8RU  C06  C03  C04  120.89  3.000
 8RU  C05  C03  C04  120.70  3.000
 8RU  H4   C04  H3   106.23  3.000
 8RU  H4   C04  C08  109.30  3.000
 8RU  H3   C04  C08  109.15  3.000
 8RU  H4   C04  C03  109.51  3.000
 8RU  H3   C04  C03  109.82  3.000
 8RU  C08  C04  C03  112.63  3.000
 8RU  H5   C05  C07  118.41  3.000
 8RU  H5   C05  C03  120.18  3.000
 8RU  C07  C05  C03  121.40  3.000
 8RU  H6   C06  C09  119.23  3.000
 8RU  H6   C06  C03  119.95  3.000
 8RU  C09  C06  C03  120.82  3.000
 8RU  C10  C07  C05  119.58  3.000
 8RU  C10  C07  O01  121.42  3.000
 8RU  C05  C07  O01  118.99  3.000
 8RU  H9   C08  H8   107.58  3.000
 8RU  H9   C08  H7   107.84  3.000
 8RU  H8   C08  H7   107.70  3.000
 8RU  H9   C08  C04  111.11  3.000
 8RU  H8   C08  C04  111.60  3.000
 8RU  H7   C08  C04  110.84  3.000
 8RU  H10  C09  C10  119.60  3.000
 8RU  H10  C09  C06  119.98  3.000
 8RU  C10  C09  C06  120.42  3.000
 8RU  C09  C10  C07  119.41  3.000
 8RU  C09  C10  O02  124.46  3.000
 8RU  C07  C10  O02  116.13  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
 8RU  CONST_01  C10  C07  C05  C03     0.00   0.0  0
 8RU  CONST_02  C10  C09  C06  C03     0.00   0.0  0
 8RU  CONST_03  C09  C06  C03  C05     0.00   0.0  0
 8RU  CONST_04  C09  C10  C07  C05     0.00   0.0  0
 8RU  CONST_05  C07  C05  C03  C06     0.00   0.0  0
 8RU  CONST_06  C07  C10  C09  C06     0.00   0.0  0
 8RU  CONST_07  C03  C05  C07  O01   180.00   0.0  0
 8RU  CONST_08  C09  C10  C07  O01   180.00   0.0  0
 8RU  CONST_09  C05  C07  C10  O02   180.00   0.0  0
 8RU  CONST_10  C06  C09  C10  O02   180.00   0.0  0
 8RU  CONST_11  C07  C05  C03  C04   180.00   0.0  0
 8RU  CONST_12  C09  C06  C03  C04   180.00   0.0  0
 8RU  CONST_13  H10  C09  C06  C03   180.00   0.0  0
 8RU  CONST_14  H6   C06  C03  C05   180.00   0.0  0
 8RU  CONST_15  H5   C05  C03  C06   180.00   0.0  0
 8RU  CONST_16  H10  C09  C10  C07   180.00   0.0  0
 8RU  CONST_17  H5   C05  C07  C10   180.00   0.0  0
 8RU  CONST_18  H6   C06  C09  C10   180.00   0.0  0
 8RU  Var_01    C08  C04  C03  C05    82.74  30.0  3
 8RU  Var_02    C08  C04  C03  C06   -95.05  30.0  3
 8RU  Var_03    H3   C04  C03  C05   -39.13  30.0  3
 8RU  Var_04    H4   C04  C03  C05  -155.41  30.0  3
 8RU  Var_05    H3   C04  C03  C06   143.07  30.0  3
 8RU  Var_06    H4   C04  C03  C06    26.79  30.0  3
 8RU  Var_07    H7   C08  C04  C03   178.20  30.0  3
 8RU  Var_08    H8   C08  C04  C03   -61.76  30.0  3
 8RU  Var_09    H9   C08  C04  C03    58.32  30.0  3

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
 8RU  plan-1  O01  0.020
 8RU  plan-1  O02  0.020
 8RU  plan-1  C03  0.020
 8RU  plan-1  C04  0.020
 8RU  plan-1  C05  0.020
 8RU  plan-1  C06  0.020
 8RU  plan-1  C07  0.020
 8RU  plan-1  C09  0.020
 8RU  plan-1  C10  0.020
 8RU  plan-1  H5   0.020
 8RU  plan-1  H6   0.020
 8RU  plan-1  H10  0.020

