# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:25:25 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4,4',4''-(thiene-2,3,5-triyl)triphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2sc(c3ccc(O)cc3)c(c2)c4ccc(O)cc4
#
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
 7EM  7EM  4,4',4''-(thiene-2,3,5-triyl)triphenol  ligand  42  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7EM
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
 7EM  O01  O  OH1   0  -0.627  -7.5909  -0.2137   0.1526
 7EM  C02  C  CR6   0   0.346  -6.2478  -0.1492   0.1035
 7EM  C03  C  CR16  0  -0.321  -5.5235  -1.2450   0.5683
 7EM  C04  C  CR16  0  -0.308  -4.1411  -1.2247   0.5405
 7EM  C05  C  CR6   0   0.116  -3.4373  -0.1236   0.0451
 7EM  C06  C  CR5   0  -0.201  -1.9782  -0.0909   0.0154
 7EM  C07  C  CR15  0  -0.283  -1.1500   0.9941   0.0535
 7EM  C08  C  CR5   0   0.239   0.2370   0.6715   0.0270
 7EM  C09  C  CR6   0   0.004   1.2849   1.7022   0.1098
 7EM  C10  C  CR16  0  -0.293   1.2068   2.8513  -0.6775
 7EM  C11  C  CR16  0  -0.324   2.1738   3.8399  -0.6123
 7EM  C12  C  CR6   0   0.344   3.2531   3.6992   0.2568
 7EM  O13  O  OH1   0  -0.631   4.1719   4.6842   0.2839
 7EM  C14  C  CR16  0  -0.369   3.3408   2.5633   1.0587
 7EM  C15  C  CR16  0  -0.278   2.3659   1.5825   0.9818
 7EM  C16  C  CR5   0  -0.297   0.4518  -0.6844  -0.0446
 7EM  C17  C  CR6   0   0.039   1.7041  -1.4349  -0.1519
 7EM  C18  C  CR16  0  -0.299   1.9031  -2.6172   0.5608
 7EM  C19  C  CR16  0  -0.370   3.0799  -3.3401   0.4451
 7EM  C20  C  CR6   0   0.345   4.0963  -2.8873  -0.3911
 7EM  O21  O  OH1   0  -0.628   5.2622  -3.5424  -0.5432
 7EM  C22  C  CR16  0  -0.320   3.9123  -1.7079  -1.1126
 7EM  C23  C  CR16  0  -0.281   2.7313  -1.0005  -0.9947
 7EM  S24  S  S2    0   0.229  -1.0478  -1.5413  -0.0802
 7EM  C25  C  CR16  0  -0.309  -4.1789   0.9629  -0.4230
 7EM  C26  C  CR16  0  -0.363  -5.5624   0.9582  -0.3919
 7EM  H1   H  HOH1  0   0.476  -7.9814   0.6000  -0.1856
 7EM  H2   H  HCR6  0   0.268  -6.0449  -2.1090   0.9605
 7EM  H3   H  HCR6  0   0.255  -3.6064  -2.0827   0.9303
 7EM  H4   H  HCR5  0   0.260  -1.5112   2.0096   0.1503
 7EM  H5   H  HCR6  0   0.252   0.3813   2.9737  -1.3683
 7EM  H6   H  HCR6  0   0.263   2.0977   4.7206  -1.2379
 7EM  H7   H  HOH1  0   0.475   4.8727   4.4754   0.9114
 7EM  H8   H  HCR6  0   0.271   4.1664   2.4450   1.7515
 7EM  H9   H  HCR6  0   0.254   2.4476   0.7130   1.6213
 7EM  H10  H  HCR6  0   0.257   1.1345  -2.9819   1.2317
 7EM  H11  H  HCR6  0   0.274   3.2039  -4.2546   1.0140
 7EM  H12  H  HOH1  0   0.476   5.2730  -4.3404  -0.0028
 7EM  H13  H  HCR6  0   0.266   4.6933  -1.3543  -1.7740
 7EM  H14  H  HCR6  0   0.256   2.6032  -0.0990  -1.5793
 7EM  H15  H  HCR6  0   0.260  -3.6723   1.8254  -0.8365
 7EM  H16  H  HCR6  0   0.276  -6.1074   1.8165  -0.7678

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
 7EM  C14  C15  aromatic  1.385  0.020  1.385
 7EM  C14  C12  aromatic  1.393  0.020  1.393
 7EM  O13  C12  single    1.347  0.020  1.347
 7EM  C15  C09  aromatic  1.394  0.020  1.394
 7EM  C12  C11  aromatic  1.393  0.020  1.393
 7EM  C18  C19  aromatic  1.386  0.020  1.386
 7EM  C18  C17  aromatic  1.395  0.020  1.395
 7EM  C19  C20  aromatic  1.392  0.020  1.392
 7EM  C09  C08  single    1.472  0.020  1.472
 7EM  C09  C10  aromatic  1.395  0.020  1.395
 7EM  C11  C10  aromatic  1.384  0.020  1.384
 7EM  C08  C07  aromatic  1.424  0.020  1.424
 7EM  C08  C16  aromatic  1.375  0.020  1.375
 7EM  C07  C06  aromatic  1.366  0.020  1.366
 7EM  C25  C26  aromatic  1.384  0.020  1.384
 7EM  C25  C05  aromatic  1.396  0.020  1.396
 7EM  C17  C16  single    1.464  0.020  1.464
 7EM  C17  C23  aromatic  1.398  0.020  1.398
 7EM  C16  S24  aromatic  1.727  0.020  1.727
 7EM  C20  O21  single    1.346  0.020  1.346
 7EM  C20  C22  aromatic  1.395  0.020  1.395
 7EM  C26  C02  aromatic  1.393  0.020  1.393
 7EM  C06  S24  aromatic  1.726  0.020  1.726
 7EM  C06  C05  single    1.460  0.020  1.460
 7EM  C05  C04  aromatic  1.398  0.020  1.398
 7EM  C23  C22  aromatic  1.382  0.020  1.382
 7EM  C02  O01  single    1.346  0.020  1.346
 7EM  C02  C03  aromatic  1.393  0.020  1.393
 7EM  C04  C03  aromatic  1.383  0.020  1.383
 7EM  O01  H1   single    0.850  0.020  0.980
 7EM  C03  H2   single    0.930  0.020  1.080
 7EM  C04  H3   single    0.930  0.020  1.080
 7EM  C07  H4   single    0.930  0.020  1.080
 7EM  C10  H5   single    0.930  0.020  1.080
 7EM  C11  H6   single    0.930  0.020  1.080
 7EM  O13  H7   single    0.850  0.020  0.980
 7EM  C14  H8   single    0.930  0.020  1.080
 7EM  C15  H9   single    0.930  0.020  1.080
 7EM  C18  H10  single    0.930  0.020  1.080
 7EM  C19  H11  single    0.930  0.020  1.080
 7EM  O21  H12  single    0.850  0.020  0.980
 7EM  C22  H13  single    0.930  0.020  1.080
 7EM  C23  H14  single    0.930  0.020  1.080
 7EM  C25  H15  single    0.930  0.020  1.080
 7EM  C26  H16  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
 7EM  H1   O01  C02  110.55  3.000
 7EM  C26  C02  C03  119.20  3.000
 7EM  C03  C02  O01  117.97  3.000
 7EM  C26  C02  O01  122.83  3.000
 7EM  H2   C03  C04  120.03  3.000
 7EM  H2   C03  C02  119.87  3.000
 7EM  C04  C03  C02  120.09  3.000
 7EM  H3   C04  C05  120.19  3.000
 7EM  H3   C04  C03  118.32  3.000
 7EM  C05  C04  C03  121.48  3.000
 7EM  C25  C05  C06  120.44  3.000
 7EM  C06  C05  C04  121.88  3.000
 7EM  C25  C05  C04  117.68  3.000
 7EM  S24  C06  C07  110.02  3.000
 7EM  S24  C06  C05  121.41  3.000
 7EM  C07  C06  C05  128.56  3.000
 7EM  H4   C07  C08  122.63  3.000
 7EM  H4   C07  C06  123.08  3.000
 7EM  C08  C07  C06  114.21  3.000
 7EM  C16  C08  C09  125.61  3.000
 7EM  C16  C08  C07  112.12  3.000
 7EM  C09  C08  C07  122.25  3.000
 7EM  C15  C09  C10  117.85  3.000
 7EM  C10  C09  C08  120.33  3.000
 7EM  C15  C09  C08  121.80  3.000
 7EM  H5   C10  C11  118.79  3.000
 7EM  H5   C10  C09  119.71  3.000
 7EM  C11  C10  C09  121.50  3.000
 7EM  H6   C11  C12  119.80  3.000
 7EM  H6   C11  C10  120.29  3.000
 7EM  C12  C11  C10  119.90  3.000
 7EM  C14  C12  O13  122.79  3.000
 7EM  O13  C12  C11  117.85  3.000
 7EM  C14  C12  C11  119.36  3.000
 7EM  H7   O13  C12  110.53  3.000
 7EM  H8   C14  C15  119.62  3.000
 7EM  H8   C14  C12  120.31  3.000
 7EM  C15  C14  C12  120.07  3.000
 7EM  H9   C15  C14  118.87  3.000
 7EM  H9   C15  C09  119.81  3.000
 7EM  C14  C15  C09  121.31  3.000
 7EM  S24  C16  C17  119.13  3.000
 7EM  S24  C16  C08  110.77  3.000
 7EM  C17  C16  C08  130.03  3.000
 7EM  C23  C17  C18  117.82  3.000
 7EM  C23  C17  C16  120.89  3.000
 7EM  C18  C17  C16  121.28  3.000
 7EM  H10  C18  C19  118.59  3.000
 7EM  H10  C18  C17  120.04  3.000
 7EM  C19  C18  C17  121.37  3.000
 7EM  H11  C19  C20  120.40  3.000
 7EM  H11  C19  C18  119.56  3.000
 7EM  C20  C19  C18  120.04  3.000
 7EM  C22  C20  O21  117.87  3.000
 7EM  C22  C20  C19  119.31  3.000
 7EM  O21  C20  C19  122.82  3.000
 7EM  H12  O21  C20  110.45  3.000
 7EM  H13  C22  C23  120.10  3.000
 7EM  H13  C22  C20  119.79  3.000
 7EM  C23  C22  C20  120.10  3.000
 7EM  H14  C23  C22  118.79  3.000
 7EM  H14  C23  C17  119.85  3.000
 7EM  C22  C23  C17  121.36  3.000
 7EM  C16  S24  C06   92.87  3.000
 7EM  H15  C25  C26  118.63  3.000
 7EM  H15  C25  C05  119.97  3.000
 7EM  C26  C25  C05  121.39  3.000
 7EM  H16  C26  C25  119.48  3.000
 7EM  H16  C26  C02  120.35  3.000
 7EM  C25  C26  C02  120.17  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
 7EM  CONST_01  C05  C25  C26  C02    0.00  0.0  0
 7EM  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 7EM  CONST_03  C25  C26  C02  C03    0.00  0.0  0
 7EM  CONST_04  C25  C05  C04  C03    0.00  0.0  0
 7EM  CONST_05  C06  C05  C04  C03  180.00  0.0  0
 7EM  CONST_06  C26  C25  C05  C04    0.00  0.0  0
 7EM  CONST_09  C26  C02  C03  C04    0.00  0.0  0
 7EM  CONST_10  C08  C07  C06  C05  180.00  0.0  0
 7EM  CONST_11  C16  S24  C06  C05  180.00  0.0  0
 7EM  CONST_12  C09  C08  C07  C06  180.00  0.0  0
 7EM  CONST_13  C16  C08  C07  C06    0.00  0.0  0
 7EM  CONST_14  C08  C16  S24  C06    0.00  0.0  0
 7EM  CONST_15  C17  C16  S24  C06  180.00  0.0  0
 7EM  CONST_16  C26  C25  C05  C06  180.00  0.0  0
 7EM  CONST_19  C17  C16  C08  C07  180.00  0.0  0
 7EM  CONST_20  S24  C16  C08  C07    0.00  0.0  0
 7EM  CONST_21  C16  S24  C06  C07    0.00  0.0  0
 7EM  CONST_23  C14  C15  C09  C08  180.00  0.0  0
 7EM  CONST_24  C11  C10  C09  C08  180.00  0.0  0
 7EM  CONST_25  S24  C06  C07  C08    0.00  0.0  0
 7EM  CONST_28  C12  C14  C15  C09    0.00  0.0  0
 7EM  CONST_29  C17  C16  C08  C09    0.00  0.0  0
 7EM  CONST_30  S24  C16  C08  C09  180.00  0.0  0
 7EM  CONST_31  C12  C11  C10  C09    0.00  0.0  0
 7EM  CONST_32  C14  C15  C09  C10    0.00  0.0  0
 7EM  CONST_34  C14  C12  C11  C10    0.00  0.0  0
 7EM  CONST_35  C15  C14  C12  C11    0.00  0.0  0
 7EM  CONST_36  C15  C09  C10  C11    0.00  0.0  0
 7EM  CONST_38  C19  C18  C17  C16  180.00  0.0  0
 7EM  CONST_39  C22  C23  C17  C16  180.00  0.0  0
 7EM  CONST_40  C20  C19  C18  C17    0.00  0.0  0
 7EM  CONST_41  C20  C22  C23  C17    0.00  0.0  0
 7EM  CONST_42  C22  C20  C19  C18    0.00  0.0  0
 7EM  CONST_44  C22  C23  C17  C18    0.00  0.0  0
 7EM  CONST_45  C23  C17  C18  C19    0.00  0.0  0
 7EM  CONST_46  C23  C22  C20  C19    0.00  0.0  0
 7EM  CONST_49  C25  C26  C02  O01  180.00  0.0  0
 7EM  CONST_50  C04  C03  C02  O01  180.00  0.0  0
 7EM  CONST_51  O13  C12  C11  C10  180.00  0.0  0
 7EM  CONST_52  C15  C14  C12  O13  180.00  0.0  0
 7EM  CONST_53  O21  C20  C19  C18  180.00  0.0  0
 7EM  CONST_54  C23  C22  C20  O21  180.00  0.0  0
 7EM  CONST_55  H15  C25  C26  C02  180.00  0.0  0
 7EM  CONST_56  H3   C04  C03  C02  180.00  0.0  0
 7EM  CONST_57  H16  C26  C02  C03  180.00  0.0  0
 7EM  CONST_58  H4   C07  C06  C05    0.00  0.0  0
 7EM  CONST_59  H2   C03  C04  C05  180.00  0.0  0
 7EM  CONST_60  H9   C15  C09  C08    0.00  0.0  0
 7EM  CONST_61  H5   C10  C09  C08    0.00  0.0  0
 7EM  CONST_62  H8   C14  C15  C09  180.00  0.0  0
 7EM  CONST_63  H6   C11  C10  C09  180.00  0.0  0
 7EM  CONST_64  H10  C18  C17  C16    0.00  0.0  0
 7EM  CONST_65  H14  C23  C17  C16    0.00  0.0  0
 7EM  CONST_66  H11  C19  C18  C17  180.00  0.0  0
 7EM  CONST_67  H13  C22  C23  C17  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
 7EM  plan-1  C05  0.020
 7EM  plan-1  C06  0.020
 7EM  plan-1  C07  0.020
 7EM  plan-1  C08  0.020
 7EM  plan-1  C09  0.020
 7EM  plan-1  C16  0.020
 7EM  plan-1  C17  0.020
 7EM  plan-1  S24  0.020
 7EM  plan-1  H4   0.020
 7EM  plan-2  C08  0.020
 7EM  plan-2  C09  0.020
 7EM  plan-2  C10  0.020
 7EM  plan-2  C11  0.020
 7EM  plan-2  C12  0.020
 7EM  plan-2  O13  0.020
 7EM  plan-2  C14  0.020
 7EM  plan-2  C15  0.020
 7EM  plan-2  H5   0.020
 7EM  plan-2  H6   0.020
 7EM  plan-2  H8   0.020
 7EM  plan-2  H9   0.020
 7EM  plan-3  C16  0.020
 7EM  plan-3  C17  0.020
 7EM  plan-3  C18  0.020
 7EM  plan-3  C19  0.020
 7EM  plan-3  C20  0.020
 7EM  plan-3  O21  0.020
 7EM  plan-3  C22  0.020
 7EM  plan-3  C23  0.020
 7EM  plan-3  H10  0.020
 7EM  plan-3  H11  0.020
 7EM  plan-3  H13  0.020
 7EM  plan-3  H14  0.020
 7EM  plan-4  O01  0.020
 7EM  plan-4  C02  0.020
 7EM  plan-4  C03  0.020
 7EM  plan-4  C04  0.020
 7EM  plan-4  C05  0.020
 7EM  plan-4  C06  0.020
 7EM  plan-4  C25  0.020
 7EM  plan-4  C26  0.020
 7EM  plan-4  H2   0.020
 7EM  plan-4  H3   0.020
 7EM  plan-4  H15  0.020
 7EM  plan-4  H16  0.020

