# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:33:26 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
#
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
 STL  STL  5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol  ligand  29  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_STL
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
 STL  C1   C  CR6   0   0.409   1.3980  0.1171  -3.5666
 STL  C2   C  CR16  0  -0.490   0.3328  0.1151  -4.4628
 STL  C3   C  CR6   0   0.394  -0.9672  0.1044  -3.9696
 STL  C4   C  CR16  0  -0.493  -1.2011  0.0960  -2.5990
 STL  C5   C  CR6   0   0.207  -0.1289  0.0983  -1.7029
 STL  C6   C  CR16  0  -0.469   1.1766  0.1086  -2.1947
 STL  C7   C  C1    0  -0.324  -0.4377  0.0887  -0.2729
 STL  C8   C  C1    0  -0.299   0.4523  0.0992   0.7289
 STL  C9   C  CR6   0   0.148   0.1548  0.0889   2.1573
 STL  C10  C  CR16  0  -0.299   1.2110  0.0948   3.0709
 STL  C11  C  CR16  0  -0.372   0.9939  0.0846   4.4394
 STL  C12  C  CR6   0   0.343  -0.3064  0.0690   4.9341
 STL  C13  C  CR16  0  -0.312  -1.3781  0.0633   4.0383
 STL  C14  C  CR16  0  -0.323  -1.1455  0.0729   2.6781
 STL  O1   O  OH1   0  -0.626  -0.5902  0.0581   6.2489
 STL  O2   O  OH1   0  -0.632  -1.9681  0.1024  -4.8712
 STL  O3   O  OH1   0  -0.634   2.6779  0.1267  -3.9883
 STL  H2   H  HCR6  0   0.275   0.5025  0.1212  -5.5337
 STL  H4   H  HCR6  0   0.264  -2.2178  0.0876  -2.2207
 STL  H6   H  HCR6  0   0.256   2.0281  0.1086  -1.5264
 STL  H7   H  H     0   0.248  -1.4982  0.0707  -0.0418
 STL  H8   H  H     0   0.251   1.5122  0.1178   0.4932
 STL  H10  H  HCR6  0   0.258   2.2312  0.1070   2.7055
 STL  H11  H  HCR6  0   0.274   1.8392  0.0892   5.1181
 STL  H13  H  HCR6  0   0.266  -2.3925  0.0511   4.4176
 STL  H14  H  HCR6  0   0.257  -1.9994  0.0680   2.0122
 STL  HO1  H  HOH1  0   0.476   0.2200  0.0632   6.7709
 STL  HO2  H  HOH1  0   0.474  -2.8219  0.0957  -4.4244
 STL  HO3  H  HOH1  0   0.474   2.7185  0.1301  -4.9510

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
 STL  C1   C2   aromatic  1.392  0.020  1.392
 STL  C1   C6   aromatic  1.390  0.020  1.390
 STL  C1   O3   single    1.348  0.020  1.348
 STL  C2   C3   aromatic  1.390  0.020  1.390
 STL  C2   H2   single    0.930  0.020  1.080
 STL  C3   C4   aromatic  1.390  0.020  1.390
 STL  C3   O2   single    1.347  0.020  1.347
 STL  C4   C5   aromatic  1.397  0.020  1.397
 STL  C4   H4   single    0.930  0.020  1.080
 STL  C5   C6   aromatic  1.395  0.020  1.395
 STL  C5   C7   single    1.463  0.020  1.463
 STL  C6   H6   single    0.930  0.020  1.080
 STL  C7   C8   double    1.340  0.020  1.340
 STL  C7   H7   single    0.930  0.020  1.080
 STL  C8   C9   single    1.459  0.020  1.459
 STL  C8   H8   single    0.930  0.020  1.080
 STL  C9   C10  aromatic  1.397  0.020  1.397
 STL  C9   C14  aromatic  1.401  0.020  1.401
 STL  C10  C11  aromatic  1.386  0.020  1.386
 STL  C10  H10  single    0.930  0.020  1.080
 STL  C11  C12  aromatic  1.391  0.020  1.391
 STL  C11  H11  single    0.930  0.020  1.080
 STL  C12  C13  aromatic  1.397  0.020  1.397
 STL  C12  O1   single    1.345  0.020  1.345
 STL  C13  C14  aromatic  1.380  0.020  1.380
 STL  C13  H13  single    0.930  0.020  1.080
 STL  C14  H14  single    0.930  0.020  1.080
 STL  O1   HO1  single    0.850  0.020  0.980
 STL  O2   HO2  single    0.850  0.020  0.980
 STL  O3   HO3  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
 STL  O3   C1   C6   117.40  3.000
 STL  O3   C1   C2   121.69  3.000
 STL  C6   C1   C2   120.90  3.000
 STL  H2   C2   C3   119.78  3.000
 STL  H2   C2   C1   121.06  3.000
 STL  C3   C2   C1   119.15  3.000
 STL  O2   C3   C4   122.33  3.000
 STL  O2   C3   C2   117.21  3.000
 STL  C4   C3   C2   120.46  3.000
 STL  H4   C4   C5   119.70  3.000
 STL  H4   C4   C3   120.09  3.000
 STL  C5   C4   C3   120.20  3.000
 STL  C7   C5   C6   122.83  3.000
 STL  C7   C5   C4   117.70  3.000
 STL  C6   C5   C4   119.47  3.000
 STL  H6   C6   C5   121.23  3.000
 STL  H6   C6   C1   118.96  3.000
 STL  C5   C6   C1   119.81  3.000
 STL  H7   C7   C8   119.33  3.000
 STL  H7   C7   C5   114.48  3.000
 STL  C8   C7   C5   126.19  3.000
 STL  H8   C8   C9   114.31  3.000
 STL  H8   C8   C7   119.08  3.000
 STL  C9   C8   C7   126.61  3.000
 STL  C14  C9   C10  117.31  3.000
 STL  C14  C9   C8   123.60  3.000
 STL  C10  C9   C8   119.09  3.000
 STL  H10  C10  C11  118.71  3.000
 STL  H10  C10  C9   119.44  3.000
 STL  C11  C10  C9   121.84  3.000
 STL  H11  C11  C12  120.41  3.000
 STL  H11  C11  C10  119.75  3.000
 STL  C12  C11  C10  119.84  3.000
 STL  O1   C12  C13  117.71  3.000
 STL  O1   C12  C11  123.02  3.000
 STL  C13  C12  C11  119.28  3.000
 STL  H13  C13  C14  120.21  3.000
 STL  H13  C13  C12  119.61  3.000
 STL  C14  C13  C12  120.18  3.000
 STL  H14  C14  C13  118.24  3.000
 STL  H14  C14  C9   120.23  3.000
 STL  C13  C14  C9   121.53  3.000
 STL  HO1  O1   C12  110.61  3.000
 STL  HO2  O2   C3   110.36  3.000
 STL  HO3  O3   C1   110.65  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
 STL  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 STL  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 STL  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 STL  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 STL  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 STL  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 STL  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 STL  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 STL  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 STL  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 STL  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 STL  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 STL  CONST_13  O2   C3   C2   C1    180.00   0.0  0
 STL  CONST_14  C7   C5   C6   C1    180.00   0.0  0
 STL  CONST_15  O3   C1   C2   C3    180.00   0.0  0
 STL  CONST_16  C7   C5   C4   C3    180.00   0.0  0
 STL  CONST_17  O2   C3   C4   C5    180.00   0.0  0
 STL  CONST_18  O3   C1   C6   C5    180.00   0.0  0
 STL  CONST_19  C11  C10  C9   C8    180.00   0.0  0
 STL  CONST_20  C13  C14  C9   C8    180.00   0.0  0
 STL  CONST_21  O1   C12  C11  C10   180.00   0.0  0
 STL  CONST_22  O1   C12  C13  C14   180.00   0.0  0
 STL  CONST_23  H6   C6   C1   C2    180.00   0.0  0
 STL  CONST_24  H4   C4   C3   C2    180.00   0.0  0
 STL  CONST_25  H2   C2   C3   C4    180.00   0.0  0
 STL  CONST_26  H11  C11  C10  C9    180.00   0.0  0
 STL  CONST_27  H13  C13  C14  C9    180.00   0.0  0
 STL  CONST_28  H14  C14  C9   C10   180.00   0.0  0
 STL  CONST_29  H10  C10  C11  C12   180.00   0.0  0
 STL  Var_01    C9   C8   C7   C5   -179.95   0.0  2
 STL  Var_02    C8   C7   C5   C4   -179.47  30.0  2
 STL  Var_03    C10  C9   C8   C7    179.64  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
 STL  plan-1  C1   0.020
 STL  plan-1  C2   0.020
 STL  plan-1  C3   0.020
 STL  plan-1  C4   0.020
 STL  plan-1  C5   0.020
 STL  plan-1  C6   0.020
 STL  plan-1  C7   0.020
 STL  plan-1  O2   0.020
 STL  plan-1  O3   0.020
 STL  plan-1  H2   0.020
 STL  plan-1  H4   0.020
 STL  plan-1  H6   0.020
 STL  plan-2  C8   0.020
 STL  plan-2  C9   0.020
 STL  plan-2  C10  0.020
 STL  plan-2  C11  0.020
 STL  plan-2  C12  0.020
 STL  plan-2  C13  0.020
 STL  plan-2  C14  0.020
 STL  plan-2  O1   0.020
 STL  plan-2  H10  0.020
 STL  plan-2  H11  0.020
 STL  plan-2  H13  0.020
 STL  plan-2  H14  0.020
 STL  plan-3  C5   0.020
 STL  plan-3  C7   0.020
 STL  plan-3  C8   0.020
 STL  plan-3  C9   0.020
 STL  plan-3  H7   0.020
 STL  plan-3  H8   0.020

