# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 11:57:54 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(2-phenylethoxy)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(OCCc2ccccc2)cc1
#
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
 YGJ  YGJ  '4-(2-phenylethoxy)phenol '  ligand  30  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_YGJ
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
 YGJ  C10  C  CR16  0  -0.307  -37.0555  24.8843  -11.0923
 YGJ  C13  C  CR16  0  -0.239  -38.4502  26.9127  -12.3616
 YGJ  C15  C  CR16  0  -0.351  -33.8811  22.4424  -12.3790
 YGJ  C02  C  CR6   0   0.330  -32.3007  22.5771  -10.5560
 YGJ  C03  C  CR16  0  -0.365  -32.3201  23.9652  -10.6677
 YGJ  C04  C  CR16  0  -0.333  -33.1125  24.5808  -11.6219
 YGJ  C05  C  CR6   0   0.368  -33.9000  23.8298  -12.4913
 YGJ  C07  C  CH2   0  -0.210  -35.6641  23.8964  -14.1114
 YGJ  C08  C  CH2   0  -0.571  -36.8683  23.5712  -13.2321
 YGJ  C09  C  CR6   0   0.149  -37.3416  24.7640  -12.4494
 YGJ  C11  C  CR16  0  -0.240  -37.4586  26.0034  -10.3746
 YGJ  C12  C  CR16  0  -0.271  -38.1569  27.0226  -11.0076
 YGJ  C14  C  CR16  0  -0.303  -38.0460  25.7922  -13.0737
 YGJ  C16  C  CR16  0  -0.327  -33.0905  21.8257  -11.4173
 YGJ  O06  O  O2    0  -0.485  -34.6104  24.5273  -13.4109
 YGJ  H1   H  HCR6  0   0.244  -36.5105  24.0932  -10.5905
 YGJ  H2   H  HCR6  0   0.251  -38.9982  27.7002  -12.8633
 YGJ  H3   H  HCR6  0   0.276  -34.4740  21.8143  -13.0305
 YGJ  H4   H  HCR6  0   0.269  -31.7200  24.5767  -10.0030
 YGJ  H5   H  HCR6  0   0.261  -33.1216  25.6614  -11.6941
 YGJ  H6   H  HCH2  0   0.254  -35.9556  24.6116  -14.8813
 YGJ  H7   H  HCH2  0   0.235  -35.3195  22.9947  -14.6295
 YGJ  H8   H  HCH2  0   0.263  -37.6578  23.2109  -13.8971
 YGJ  H9   H  HCH2  0   0.260  -36.6399  22.7472  -12.5533
 YGJ  H10  H  HCR6  0   0.251  -37.2268  26.0779   -9.3196
 YGJ  H11  H  HCR6  0   0.251  -38.4733  27.8952  -10.4507
 YGJ  H12  H  HCR6  0   0.247  -38.2827  25.7148  -14.1291
 YGJ  H13  H  HCR6  0   0.261  -33.0889  20.7452  -11.3423
 YGJ  H14  H  HOH1  0   0.469  -31.0483  22.5461   -9.1067
 YGJ  O01  O  OH1   0  -0.638  -31.5474  21.9206   -9.6435

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
 YGJ  C07  O06  single    1.414  0.020  1.414
 YGJ  C07  C08  single    1.526  0.020  1.526
 YGJ  O06  C05  single    1.355  0.020  1.355
 YGJ  C14  C13  aromatic  1.388  0.020  1.388
 YGJ  C14  C09  aromatic  1.394  0.020  1.394
 YGJ  C08  C09  single    1.503  0.020  1.503
 YGJ  C15  C05  aromatic  1.392  0.020  1.392
 YGJ  C15  C16  aromatic  1.389  0.020  1.389
 YGJ  C13  C12  aromatic  1.390  0.020  1.390
 YGJ  C05  C04  aromatic  1.393  0.020  1.393
 YGJ  C09  C10  aromatic  1.392  0.020  1.392
 YGJ  C16  C02  aromatic  1.389  0.020  1.389
 YGJ  C04  C03  aromatic  1.385  0.020  1.385
 YGJ  C12  C11  aromatic  1.388  0.020  1.388
 YGJ  C10  C11  aromatic  1.389  0.020  1.389
 YGJ  C02  C03  aromatic  1.393  0.020  1.393
 YGJ  C02  O01  single    1.353  0.020  1.353
 YGJ  C10  H1   single    0.930  0.020  1.080
 YGJ  C13  H2   single    0.930  0.020  1.080
 YGJ  C15  H3   single    0.930  0.020  1.080
 YGJ  C03  H4   single    0.930  0.020  1.080
 YGJ  C04  H5   single    0.930  0.020  1.080
 YGJ  C07  H6   single    0.970  0.020  1.090
 YGJ  C07  H7   single    0.970  0.020  1.090
 YGJ  C08  H8   single    0.970  0.020  1.090
 YGJ  C08  H9   single    0.970  0.020  1.090
 YGJ  C11  H10  single    0.930  0.020  1.080
 YGJ  C12  H11  single    0.930  0.020  1.080
 YGJ  C14  H12  single    0.930  0.020  1.080
 YGJ  C16  H13  single    0.930  0.020  1.080
 YGJ  O01  H14  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
 YGJ  H1   C10  C11  119.65  3.000
 YGJ  H1   C10  C09  119.44  3.000
 YGJ  C11  C10  C09  120.91  3.000
 YGJ  H2   C13  C14  119.79  3.000
 YGJ  H2   C13  C12  120.05  3.000
 YGJ  C14  C13  C12  120.15  3.000
 YGJ  H3   C15  C16  118.10  3.000
 YGJ  H3   C15  C05  121.50  3.000
 YGJ  C16  C15  C05  120.40  3.000
 YGJ  O01  C02  C16  118.17  3.000
 YGJ  O01  C02  C03  123.05  3.000
 YGJ  C16  C02  C03  118.78  3.000
 YGJ  H4   C03  C04  119.23  3.000
 YGJ  H4   C03  C02  120.35  3.000
 YGJ  C04  C03  C02  120.42  3.000
 YGJ  H5   C04  C05  119.44  3.000
 YGJ  H5   C04  C03  119.63  3.000
 YGJ  C05  C04  C03  120.93  3.000
 YGJ  O06  C05  C04  116.26  3.000
 YGJ  C04  C05  C15  118.64  3.000
 YGJ  O06  C05  C15  125.09  3.000
 YGJ  H7   C07  H6   106.86  3.000
 YGJ  H7   C07  O06  111.54  3.000
 YGJ  H6   C07  O06  104.85  3.000
 YGJ  H7   C07  C08  110.20  3.000
 YGJ  H6   C07  C08  109.61  3.000
 YGJ  O06  C07  C08  113.43  3.000
 YGJ  H9   C08  H8   106.29  3.000
 YGJ  H9   C08  C09  109.94  3.000
 YGJ  H8   C08  C09  110.53  3.000
 YGJ  H9   C08  C07  110.73  3.000
 YGJ  H8   C08  C07  106.84  3.000
 YGJ  C09  C08  C07  112.30  3.000
 YGJ  C14  C09  C08  120.75  3.000
 YGJ  C08  C09  C10  120.76  3.000
 YGJ  C14  C09  C10  118.47  3.000
 YGJ  H10  C11  C12  120.10  3.000
 YGJ  H10  C11  C10  119.78  3.000
 YGJ  C12  C11  C10  120.12  3.000
 YGJ  H11  C12  C11  120.28  3.000
 YGJ  H11  C12  C13  120.22  3.000
 YGJ  C11  C12  C13  119.50  3.000
 YGJ  H12  C14  C09  119.57  3.000
 YGJ  H12  C14  C13  119.57  3.000
 YGJ  C09  C14  C13  120.86  3.000
 YGJ  H13  C16  C02  119.72  3.000
 YGJ  H13  C16  C15  119.44  3.000
 YGJ  C02  C16  C15  120.84  3.000
 YGJ  C07  O06  C05  119.81  3.000
 YGJ  H14  O01  C02  110.43  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
 YGJ  CONST_01  C13  C14  C09  C10     0.00   0.0  0
 YGJ  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 YGJ  CONST_03  C03  C04  C05  C15     0.00   0.0  0
 YGJ  CONST_04  C03  C02  C16  C15     0.00   0.0  0
 YGJ  CONST_05  C05  C15  C16  C02     0.00   0.0  0
 YGJ  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 YGJ  CONST_07  C16  C15  C05  C04     0.00   0.0  0
 YGJ  CONST_08  C16  C02  C03  C04     0.00   0.0  0
 YGJ  CONST_09  C12  C13  C14  C09     0.00   0.0  0
 YGJ  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 YGJ  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 YGJ  CONST_12  C14  C09  C10  C11     0.00   0.0  0
 YGJ  CONST_13  C08  C09  C14  C13   180.00   0.0  0
 YGJ  CONST_14  O01  C02  C16  C15   180.00   0.0  0
 YGJ  CONST_15  O06  C05  C04  C03   180.00   0.0  0
 YGJ  CONST_16  O01  C02  C03  C04   180.00   0.0  0
 YGJ  CONST_17  C11  C10  C09  C08   180.00   0.0  0
 YGJ  CONST_18  O06  C05  C15  C16   180.00   0.0  0
 YGJ  CONST_19  H12  C14  C09  C10   180.00   0.0  0
 YGJ  CONST_20  H11  C12  C11  C10   180.00   0.0  0
 YGJ  CONST_21  H10  C11  C12  C13   180.00   0.0  0
 YGJ  CONST_22  H5   C04  C05  C15   180.00   0.0  0
 YGJ  CONST_23  H3   C15  C16  C02   180.00   0.0  0
 YGJ  CONST_24  H13  C16  C02  C03   180.00   0.0  0
 YGJ  CONST_25  H4   C03  C04  C05   180.00   0.0  0
 YGJ  CONST_26  H2   C13  C14  C09   180.00   0.0  0
 YGJ  CONST_27  H1   C10  C11  C12   180.00   0.0  0
 YGJ  Var_01    C07  C08  C09  C10  -103.60  30.0  2
 YGJ  Var_02    C08  C07  O06  C05    69.05  30.0  1
 YGJ  Var_03    O06  C07  C08  C09    51.51  30.0  1

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
 YGJ  plan-1  C15  0.020
 YGJ  plan-1  C02  0.020
 YGJ  plan-1  C03  0.020
 YGJ  plan-1  C04  0.020
 YGJ  plan-1  C05  0.020
 YGJ  plan-1  C16  0.020
 YGJ  plan-1  O06  0.020
 YGJ  plan-1  H3   0.020
 YGJ  plan-1  H4   0.020
 YGJ  plan-1  H5   0.020
 YGJ  plan-1  H13  0.020
 YGJ  plan-1  O01  0.020
 YGJ  plan-2  C10  0.020
 YGJ  plan-2  C13  0.020
 YGJ  plan-2  C08  0.020
 YGJ  plan-2  C09  0.020
 YGJ  plan-2  C11  0.020
 YGJ  plan-2  C12  0.020
 YGJ  plan-2  C14  0.020
 YGJ  plan-2  H1   0.020
 YGJ  plan-2  H2   0.020
 YGJ  plan-2  H10  0.020
 YGJ  plan-2  H11  0.020
 YGJ  plan-2  H12  0.020

