# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:50:08 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)cc(CCc2ccccc2O)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
 8KW  8KW  3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol  ligand  34  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8KW
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
 8KW  CAA  C  CH3   0  -0.438   5.0869  -1.9217   0.4423
 8KW  OAB  O  O2    0  -0.473   3.6935  -1.9114   0.2059
 8KW  CAC  C  CR6   0   0.414   3.0825  -0.7346  -0.0247
 8KW  CAD  C  CR16  0  -0.428   1.7105  -0.7901  -0.2683
 8KW  CAK  C  CR16  0  -0.539   3.7474   0.4890  -0.0322
 8KW  CAL  C  CR6   0   0.406   3.0237   1.6536  -0.2835
 8KW  OAQ  O  OH1   0  -0.636   3.6169   2.8636  -0.3061
 8KW  CAM  C  CR16  0  -0.433   1.6554   1.6033  -0.5230
 8KW  CAE  C  CR6   0   0.165   0.9998   0.3763  -0.5168
 8KW  CAF  C  CH2   0  -0.509  -0.4866   0.3144  -0.7338
 8KW  CAG  C  CH2   0  -0.562  -1.2514   0.1985   0.5950
 8KW  CAH  C  CR6   0   0.026  -2.7422   0.1503   0.3952
 8KW  CAI  C  CR16  0  -0.306  -3.5031   1.3115   0.5033
 8KW  CAJ  C  CR16  0  -0.269  -4.8713   1.3159   0.2750
 8KW  CAP  C  CR16  0  -0.258  -5.5036   0.1288  -0.0697
 8KW  CAO  C  CR16  0  -0.331  -4.7727  -1.0432  -0.1806
 8KW  CAN  C  CR6   0   0.299  -3.3988  -1.0358   0.0463
 8KW  OAR  O  OH1   0  -0.628  -2.7510  -2.2149  -0.0940
 8KW  H1   H  HCH3  0   0.229   5.3564  -1.3513   1.3352
 8KW  H2   H  HCH3  0   0.261   5.3661  -2.9611   0.5961
 8KW  H3   H  HCH3  0   0.229   5.6492  -1.5299  -0.4094
 8KW  H4   H  HCR6  0   0.246   1.2080  -1.7508  -0.2680
 8KW  H5   H  HCR6  0   0.289   4.8134   0.5542   0.1484
 8KW  H6   H  HOH1  0   0.474   4.5635   2.7793  -0.1471
 8KW  H7   H  HCR6  0   0.250   1.1090   2.5175  -0.7216
 8KW  H8   H  HCH2  0   0.259  -0.8275   1.2111  -1.2543
 8KW  H9   H  HCH2  0   0.251  -0.7297  -0.5319  -1.3815
 8KW  H10  H  HCH2  0   0.251  -0.8858  -0.6701   1.1542
 8KW  H11  H  HCH2  0   0.274  -1.0038   1.0593   1.2189
 8KW  H12  H  HCR6  0   0.251  -3.0042   2.2341   0.7764
 8KW  H13  H  HCR6  0   0.250  -5.4367   2.2338   0.3674
 8KW  H14  H  HCR6  0   0.255  -6.5710   0.1096  -0.2482
 8KW  H15  H  HCR6  0   0.260  -5.2611  -1.9732  -0.4449
 8KW  H16  H  HOH1  0   0.472  -1.8346  -2.1409   0.1908

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
 8KW  OAQ  CAL  single    1.348  0.020  1.348
 8KW  CAL  CAK  aromatic  1.394  0.020  1.394
 8KW  CAL  CAM  aromatic  1.390  0.020  1.390
 8KW  CAK  CAC  aromatic  1.393  0.020  1.393
 8KW  CAA  OAB  single    1.413  0.020  1.413
 8KW  CAM  CAE  aromatic  1.391  0.020  1.391
 8KW  CAC  OAB  single    1.346  0.020  1.346
 8KW  CAC  CAD  aromatic  1.395  0.020  1.395
 8KW  CAD  CAE  aromatic  1.388  0.020  1.388
 8KW  CAE  CAF  single    1.503  0.020  1.503
 8KW  CAG  CAF  single    1.538  0.020  1.538
 8KW  CAG  CAH  single    1.505  0.020  1.505
 8KW  OAR  CAN  single    1.353  0.020  1.353
 8KW  CAH  CAN  aromatic  1.400  0.020  1.400
 8KW  CAH  CAI  aromatic  1.392  0.020  1.392
 8KW  CAN  CAO  aromatic  1.393  0.020  1.393
 8KW  CAI  CAJ  aromatic  1.387  0.020  1.387
 8KW  CAO  CAP  aromatic  1.386  0.020  1.386
 8KW  CAJ  CAP  aromatic  1.389  0.020  1.389
 8KW  CAA  H1   single    0.970  0.020  1.090
 8KW  CAA  H2   single    0.970  0.020  1.090
 8KW  CAA  H3   single    0.970  0.020  1.090
 8KW  CAD  H4   single    0.930  0.020  1.080
 8KW  CAK  H5   single    0.930  0.020  1.080
 8KW  OAQ  H6   single    0.850  0.020  0.980
 8KW  CAM  H7   single    0.930  0.020  1.080
 8KW  CAF  H8   single    0.970  0.020  1.090
 8KW  CAF  H9   single    0.970  0.020  1.090
 8KW  CAG  H10  single    0.970  0.020  1.090
 8KW  CAG  H11  single    0.970  0.020  1.090
 8KW  CAI  H12  single    0.930  0.020  1.080
 8KW  CAJ  H13  single    0.930  0.020  1.080
 8KW  CAP  H14  single    0.930  0.020  1.080
 8KW  CAO  H15  single    0.930  0.020  1.080
 8KW  OAR  H16  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
 8KW  H3   CAA  H2   108.71  3.000
 8KW  H3   CAA  H1   108.81  3.000
 8KW  H2   CAA  H1   108.66  3.000
 8KW  H3   CAA  OAB  111.98  3.000
 8KW  H2   CAA  OAB  106.49  3.000
 8KW  H1   CAA  OAB  112.08  3.000
 8KW  CAC  OAB  CAA  118.85  3.000
 8KW  CAK  CAC  CAD  120.25  3.000
 8KW  CAD  CAC  OAB  116.21  3.000
 8KW  CAK  CAC  OAB  123.54  3.000
 8KW  H4   CAD  CAE  120.48  3.000
 8KW  H4   CAD  CAC  119.42  3.000
 8KW  CAE  CAD  CAC  120.10  3.000
 8KW  H5   CAK  CAL  119.38  3.000
 8KW  H5   CAK  CAC  121.46  3.000
 8KW  CAL  CAK  CAC  119.15  3.000
 8KW  CAM  CAL  OAQ  117.57  3.000
 8KW  CAM  CAL  CAK  120.79  3.000
 8KW  OAQ  CAL  CAK  121.64  3.000
 8KW  H6   OAQ  CAL  110.55  3.000
 8KW  H7   CAM  CAE  120.49  3.000
 8KW  H7   CAM  CAL  119.84  3.000
 8KW  CAE  CAM  CAL  119.68  3.000
 8KW  CAF  CAE  CAM  120.11  3.000
 8KW  CAF  CAE  CAD  119.82  3.000
 8KW  CAM  CAE  CAD  120.04  3.000
 8KW  H9   CAF  H8   106.50  3.000
 8KW  H9   CAF  CAG  110.07  3.000
 8KW  H8   CAF  CAG  108.58  3.000
 8KW  H9   CAF  CAE  109.72  3.000
 8KW  H8   CAF  CAE  110.11  3.000
 8KW  CAG  CAF  CAE  111.73  3.000
 8KW  H11  CAG  H10  104.94  3.000
 8KW  H11  CAG  CAH  109.02  3.000
 8KW  H10  CAG  CAH  111.89  3.000
 8KW  H11  CAG  CAF  108.76  3.000
 8KW  H10  CAG  CAF  109.56  3.000
 8KW  CAH  CAG  CAF  112.37  3.000
 8KW  CAN  CAH  CAI  118.01  3.000
 8KW  CAI  CAH  CAG  120.29  3.000
 8KW  CAN  CAH  CAG  121.66  3.000
 8KW  H12  CAI  CAJ  119.52  3.000
 8KW  H12  CAI  CAH  118.54  3.000
 8KW  CAJ  CAI  CAH  121.93  3.000
 8KW  H13  CAJ  CAP  120.57  3.000
 8KW  H13  CAJ  CAI  120.27  3.000
 8KW  CAP  CAJ  CAI  119.16  3.000
 8KW  H14  CAP  CAO  119.48  3.000
 8KW  H14  CAP  CAJ  120.34  3.000
 8KW  CAO  CAP  CAJ  120.18  3.000
 8KW  H15  CAO  CAN  119.28  3.000
 8KW  H15  CAO  CAP  120.52  3.000
 8KW  CAN  CAO  CAP  120.19  3.000
 8KW  OAR  CAN  CAO  116.80  3.000
 8KW  CAO  CAN  CAH  120.52  3.000
 8KW  OAR  CAN  CAH  122.68  3.000
 8KW  H16  OAR  CAN  110.99  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
 8KW  CONST_01  CAM  CAL  CAK  CAC    0.00   0.0  0
 8KW  CONST_02  CAM  CAE  CAD  CAC    0.00   0.0  0
 8KW  CONST_03  CAL  CAK  CAC  CAD    0.00   0.0  0
 8KW  CONST_04  CAL  CAM  CAE  CAD    0.00   0.0  0
 8KW  CONST_05  CAE  CAM  CAL  CAK    0.00   0.0  0
 8KW  CONST_06  CAE  CAD  CAC  CAK    0.00   0.0  0
 8KW  CONST_07  CAP  CAO  CAN  CAH    0.00   0.0  0
 8KW  CONST_08  CAP  CAJ  CAI  CAH    0.00   0.0  0
 8KW  CONST_09  CAO  CAN  CAH  CAI    0.00   0.0  0
 8KW  CONST_10  CAO  CAP  CAJ  CAI    0.00   0.0  0
 8KW  CONST_11  CAN  CAH  CAI  CAJ    0.00   0.0  0
 8KW  CONST_12  CAN  CAO  CAP  CAJ    0.00   0.0  0
 8KW  CONST_13  CAL  CAK  CAC  OAB  180.00   0.0  0
 8KW  CONST_14  CAE  CAD  CAC  OAB  180.00   0.0  0
 8KW  CONST_15  OAQ  CAL  CAK  CAC  180.00   0.0  0
 8KW  CONST_16  CAF  CAE  CAD  CAC  180.00   0.0  0
 8KW  CONST_17  CAF  CAE  CAM  CAL  180.00   0.0  0
 8KW  CONST_18  CAE  CAM  CAL  OAQ  180.00   0.0  0
 8KW  CONST_19  CAO  CAN  CAH  CAG  180.00   0.0  0
 8KW  CONST_20  CAJ  CAI  CAH  CAG  180.00   0.0  0
 8KW  CONST_21  OAR  CAN  CAH  CAI  180.00   0.0  0
 8KW  CONST_22  OAR  CAN  CAO  CAP  180.00   0.0  0
 8KW  CONST_23  H5   CAK  CAC  CAD  180.00   0.0  0
 8KW  CONST_24  H7   CAM  CAE  CAD  180.00   0.0  0
 8KW  CONST_25  H4   CAD  CAC  CAK  180.00   0.0  0
 8KW  CONST_26  H15  CAO  CAN  CAH  180.00   0.0  0
 8KW  CONST_27  H13  CAJ  CAI  CAH  180.00   0.0  0
 8KW  CONST_28  H14  CAP  CAJ  CAI  180.00   0.0  0
 8KW  CONST_29  H12  CAI  CAJ  CAP  180.00   0.0  0
 8KW  Var_01    CAK  CAC  OAB  CAA   -0.62  30.0  2
 8KW  Var_02    CAG  CAF  CAE  CAD   79.46  30.0  2
 8KW  Var_03    CAH  CAG  CAF  CAE  179.38  30.0  1
 8KW  Var_04    CAN  CAH  CAG  CAF   81.38  30.0  2
 8KW  Var_05    H1   CAA  OAB  CAC   61.63  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
 8KW  plan-1  OAB  0.020
 8KW  plan-1  CAC  0.020
 8KW  plan-1  CAD  0.020
 8KW  plan-1  CAK  0.020
 8KW  plan-1  CAL  0.020
 8KW  plan-1  OAQ  0.020
 8KW  plan-1  CAM  0.020
 8KW  plan-1  CAE  0.020
 8KW  plan-1  CAF  0.020
 8KW  plan-1  H4   0.020
 8KW  plan-1  H5   0.020
 8KW  plan-1  H7   0.020
 8KW  plan-2  CAG  0.020
 8KW  plan-2  CAH  0.020
 8KW  plan-2  CAI  0.020
 8KW  plan-2  CAJ  0.020
 8KW  plan-2  CAP  0.020
 8KW  plan-2  CAO  0.020
 8KW  plan-2  CAN  0.020
 8KW  plan-2  OAR  0.020
 8KW  plan-2  H12  0.020
 8KW  plan-2  H13  0.020
 8KW  plan-2  H14  0.020
 8KW  plan-2  H15  0.020

