# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 14:03:01 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 4,4'-thiene-2,5-diylbis(3-methylphenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C
#
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
 1GV  1GV  4,4'-thiene-2,5-diylbis(3-methylphenol)  ligand  37  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1GV
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
 1GV  C01  C  CR6   0   0.362  -5.4168   0.3209  -0.1361
 1GV  C02  C  CR16  0  -0.388  -4.8498  -0.5525  -1.0579
 1GV  C03  C  CR16  0  -0.277  -3.4957  -0.8282  -0.9812
 1GV  C04  C  CR6   0   0.043  -2.6800  -0.2610  -0.0018
 1GV  C05  C  CR6   0   0.090  -3.2574   0.6132   0.9351
 1GV  C06  C  CR16  0  -0.379  -4.6162   0.8902   0.8504
 1GV  C07  C  CR5   0  -0.240  -1.2619  -0.6413   0.0202
 1GV  S01  S  S2    0   0.215   0.0129   0.5232  -0.0002
 1GV  C08  C  CR5   0  -0.240   1.2417  -0.6894  -0.0756
 1GV  C09  C  CR15  0  -0.214   0.6715  -1.9325  -0.0815
 1GV  C10  C  CR15  0  -0.211  -0.7443  -1.9051  -0.0329
 1GV  C11  C  CR6   0   0.048   2.6743  -0.3745  -0.0267
 1GV  C12  C  CR16  0  -0.281   3.4656  -1.0737   0.8889
 1GV  C13  C  CR16  0  -0.343   4.8283  -0.8682   0.9916
 1GV  C14  C  CR6   0   0.369   5.4358   0.0696   0.1627
 1GV  C15  C  CR16  0  -0.428   4.6628   0.7706  -0.7580
 1GV  C16  C  CR6   0   0.090   3.2919   0.5632  -0.8698
 1GV  O01  O  OH1   0  -0.631   6.7632   0.2587   0.2856
 1GV  O02  O  OH1   0  -0.630  -6.7236   0.6460  -0.1475
 1GV  C17  C  CH3   0  -0.754   2.5274   1.3376  -1.9054
 1GV  C18  C  CH3   0  -0.753  -2.4582   1.2505   2.0352
 1GV  H1   H  HCR6  0   0.272  -5.4536  -1.0094  -1.8332
 1GV  H2   H  HCR6  0   0.256  -3.0543  -1.4952  -1.7109
 1GV  H3   H  HCR6  0   0.258  -5.0715   1.5557   1.5750
 1GV  H4   H  HCR5  0   0.259   1.2550  -2.8421  -0.1226
 1GV  H5   H  HCR5  0   0.259  -1.3650  -2.7907  -0.0325
 1GV  H6   H  HCR6  0   0.254   2.9936  -1.7909   1.5489
 1GV  H7   H  HCR6  0   0.264   5.4161  -1.4191   1.7146
 1GV  H8   H  HCR6  0   0.265   5.1392   1.4900  -1.4165
 1GV  H9   H  HOH1  0   0.475   7.0638   0.9409  -0.3254
 1GV  H10  H  HOH1  0   0.475  -7.1735   0.2004  -0.8737
 1GV  H11  H  HCH3  0   0.252   1.9557   2.1539  -1.4603
 1GV  H12  H  HCH3  0   0.256   3.2043   1.7816  -2.6339
 1GV  H13  H  HCH3  0   0.249   1.8214   0.7053  -2.4436
 1GV  H14  H  HCH3  0   0.252  -1.8735   2.0969   1.6695
 1GV  H15  H  HCH3  0   0.255  -3.1137   1.6290   2.8183
 1GV  H16  H  HCH3  0   0.248  -1.7588   0.5499   2.4915

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
 1GV  O02  C01  single    1.347  0.020  1.347
 1GV  C01  C06  aromatic  1.392  0.020  1.392
 1GV  C01  C02  aromatic  1.391  0.020  1.391
 1GV  C06  C05  aromatic  1.389  0.020  1.389
 1GV  C18  C05  single    1.502  0.020  1.502
 1GV  C02  C03  aromatic  1.384  0.020  1.384
 1GV  C05  C04  aromatic  1.406  0.020  1.406
 1GV  C03  C04  aromatic  1.395  0.020  1.395
 1GV  C04  C07  single    1.468  0.020  1.468
 1GV  C07  S01  aromatic  1.727  0.020  1.727
 1GV  C07  C10  aromatic  1.367  0.020  1.367
 1GV  S01  C08  aromatic  1.728  0.020  1.728
 1GV  C10  C09  aromatic  1.417  0.020  1.417
 1GV  C17  C16  single    1.502  0.020  1.502
 1GV  C09  C08  aromatic  1.368  0.020  1.368
 1GV  C08  C11  single    1.468  0.020  1.468
 1GV  C16  C11  aromatic  1.404  0.020  1.404
 1GV  C16  C15  aromatic  1.391  0.020  1.391
 1GV  C11  C12  aromatic  1.398  0.020  1.398
 1GV  C15  C14  aromatic  1.392  0.020  1.392
 1GV  C12  C13  aromatic  1.382  0.020  1.382
 1GV  C14  C13  aromatic  1.391  0.020  1.391
 1GV  C14  O01  single    1.346  0.020  1.346
 1GV  C02  H1   single    0.930  0.020  1.080
 1GV  C03  H2   single    0.930  0.020  1.080
 1GV  C06  H3   single    0.930  0.020  1.080
 1GV  C09  H4   single    0.930  0.020  1.080
 1GV  C10  H5   single    0.930  0.020  1.080
 1GV  C12  H6   single    0.930  0.020  1.080
 1GV  C13  H7   single    0.930  0.020  1.080
 1GV  C15  H8   single    0.930  0.020  1.080
 1GV  O01  H9   single    0.850  0.020  0.980
 1GV  O02  H10  single    0.850  0.020  0.980
 1GV  C17  H11  single    0.970  0.020  1.090
 1GV  C17  H12  single    0.970  0.020  1.090
 1GV  C17  H13  single    0.970  0.020  1.090
 1GV  C18  H14  single    0.970  0.020  1.090
 1GV  C18  H15  single    0.970  0.020  1.090
 1GV  C18  H16  single    0.970  0.020  1.090

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
 1GV  O02  C01  C06  117.73  3.000
 1GV  C06  C01  C02  119.47  3.000
 1GV  O02  C01  C02  122.80  3.000
 1GV  H1   C02  C03  120.05  3.000
 1GV  H1   C02  C01  120.79  3.000
 1GV  C03  C02  C01  119.16  3.000
 1GV  H2   C03  C04  119.02  3.000
 1GV  H2   C03  C02  118.97  3.000
 1GV  C04  C03  C02  122.00  3.000
 1GV  C07  C04  C05  123.22  3.000
 1GV  C07  C04  C03  118.03  3.000
 1GV  C05  C04  C03  118.72  3.000
 1GV  C18  C05  C06  118.72  3.000
 1GV  C18  C05  C04  122.25  3.000
 1GV  C06  C05  C04  119.03  3.000
 1GV  H3   C06  C05  119.50  3.000
 1GV  H3   C06  C01  118.89  3.000
 1GV  C05  C06  C01  121.61  3.000
 1GV  C10  C07  S01  110.09  3.000
 1GV  C10  C07  C04  127.20  3.000
 1GV  S01  C07  C04  122.56  3.000
 1GV  C08  S01  C07   93.00  3.000
 1GV  C11  C08  C09  127.03  3.000
 1GV  C11  C08  S01  122.83  3.000
 1GV  C09  C08  S01  109.97  3.000
 1GV  H4   C09  C10  123.83  3.000
 1GV  H4   C09  C08  122.66  3.000
 1GV  C10  C09  C08  113.51  3.000
 1GV  H5   C10  C09  123.90  3.000
 1GV  H5   C10  C07  122.67  3.000
 1GV  C09  C10  C07  113.43  3.000
 1GV  C16  C11  C12  118.59  3.000
 1GV  C12  C11  C08  117.85  3.000
 1GV  C16  C11  C08  123.55  3.000
 1GV  H6   C12  C13  118.88  3.000
 1GV  H6   C12  C11  118.94  3.000
 1GV  C13  C12  C11  122.18  3.000
 1GV  H7   C13  C14  120.26  3.000
 1GV  H7   C13  C12  120.62  3.000
 1GV  C14  C13  C12  119.12  3.000
 1GV  O01  C14  C15  122.49  3.000
 1GV  O01  C14  C13  118.09  3.000
 1GV  C15  C14  C13  119.42  3.000
 1GV  H8   C15  C16  118.86  3.000
 1GV  H8   C15  C14  119.43  3.000
 1GV  C16  C15  C14  121.70  3.000
 1GV  C17  C16  C15  118.70  3.000
 1GV  C15  C16  C11  119.00  3.000
 1GV  C17  C16  C11  122.30  3.000
 1GV  H9   O01  C14  110.43  3.000
 1GV  H10  O02  C01  110.35  3.000
 1GV  H13  C17  H12  107.99  3.000
 1GV  H13  C17  H11  107.22  3.000
 1GV  H12  C17  H11  107.06  3.000
 1GV  H13  C17  C16  111.78  3.000
 1GV  H12  C17  C16  110.79  3.000
 1GV  H11  C17  C16  111.78  3.000
 1GV  H16  C18  H15  107.97  3.000
 1GV  H16  C18  H14  107.15  3.000
 1GV  H15  C18  H14  107.09  3.000
 1GV  H16  C18  C05  112.04  3.000
 1GV  H15  C18  C05  110.72  3.000
 1GV  H14  C18  C05  111.63  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
 1GV  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 1GV  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 1GV  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 1GV  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 1GV  CONST_05  C07  C04  C03  C02  180.00   0.0  0
 1GV  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 1GV  CONST_07  C06  C05  C04  C03    0.00   0.0  0
 1GV  CONST_10  C08  S01  C07  C04  180.00   0.0  0
 1GV  CONST_11  C09  C10  C07  C04  180.00   0.0  0
 1GV  CONST_14  C07  C04  C05  C06  180.00   0.0  0
 1GV  CONST_15  C09  C08  S01  C07    0.00   0.0  0
 1GV  CONST_16  C11  C08  S01  C07  180.00   0.0  0
 1GV  CONST_17  C08  C09  C10  C07    0.00   0.0  0
 1GV  CONST_18  C09  C10  C07  S01    0.00   0.0  0
 1GV  CONST_19  C10  C09  C08  S01    0.00   0.0  0
 1GV  CONST_22  C10  C07  S01  C08    0.00   0.0  0
 1GV  CONST_23  C15  C16  C11  C08  180.00   0.0  0
 1GV  CONST_24  C13  C12  C11  C08  180.00   0.0  0
 1GV  CONST_27  C11  C08  C09  C10  180.00   0.0  0
 1GV  CONST_28  C14  C15  C16  C11    0.00   0.0  0
 1GV  CONST_29  C14  C13  C12  C11    0.00   0.0  0
 1GV  CONST_30  C15  C16  C11  C12    0.00   0.0  0
 1GV  CONST_31  C15  C14  C13  C12    0.00   0.0  0
 1GV  CONST_32  C16  C11  C12  C13    0.00   0.0  0
 1GV  CONST_33  C16  C15  C14  C13    0.00   0.0  0
 1GV  CONST_34  C18  C05  C06  C01  180.00   0.0  0
 1GV  CONST_35  O02  C01  C02  C03  180.00   0.0  0
 1GV  CONST_36  C18  C05  C04  C03  180.00   0.0  0
 1GV  CONST_37  O02  C01  C06  C05  180.00   0.0  0
 1GV  CONST_38  C18  C05  C04  C07    0.00   0.0  0
 1GV  CONST_39  C17  C16  C11  C08    0.00   0.0  0
 1GV  CONST_40  C17  C16  C11  C12  180.00   0.0  0
 1GV  CONST_41  O01  C14  C13  C12  180.00   0.0  0
 1GV  CONST_42  C17  C16  C15  C14  180.00   0.0  0
 1GV  CONST_43  O01  C14  C15  C16  180.00   0.0  0
 1GV  CONST_44  H2   C03  C02  C01  180.00   0.0  0
 1GV  CONST_45  H3   C06  C01  C02  180.00   0.0  0
 1GV  CONST_46  H1   C02  C03  C04  180.00   0.0  0
 1GV  CONST_47  H5   C10  C07  C04    0.00   0.0  0
 1GV  CONST_48  H4   C09  C10  C07  180.00   0.0  0
 1GV  CONST_49  H6   C12  C11  C08    0.00   0.0  0
 1GV  CONST_50  H8   C15  C16  C11  180.00   0.0  0
 1GV  CONST_51  H7   C13  C12  C11  180.00   0.0  0
 1GV  Var_01    H14  C18  C05  C04   78.42  30.0  2
 1GV  Var_02    H11  C17  C16  C11   77.20  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
 1GV  plan-1  C04  0.020
 1GV  plan-1  C07  0.020
 1GV  plan-1  S01  0.020
 1GV  plan-1  C08  0.020
 1GV  plan-1  C09  0.020
 1GV  plan-1  C10  0.020
 1GV  plan-1  C11  0.020
 1GV  plan-1  H4   0.020
 1GV  plan-1  H5   0.020
 1GV  plan-2  C01  0.020
 1GV  plan-2  C02  0.020
 1GV  plan-2  C03  0.020
 1GV  plan-2  C04  0.020
 1GV  plan-2  C05  0.020
 1GV  plan-2  C06  0.020
 1GV  plan-2  C07  0.020
 1GV  plan-2  O02  0.020
 1GV  plan-2  C18  0.020
 1GV  plan-2  H1   0.020
 1GV  plan-2  H2   0.020
 1GV  plan-2  H3   0.020
 1GV  plan-3  C08  0.020
 1GV  plan-3  C11  0.020
 1GV  plan-3  C12  0.020
 1GV  plan-3  C13  0.020
 1GV  plan-3  C14  0.020
 1GV  plan-3  C15  0.020
 1GV  plan-3  C16  0.020
 1GV  plan-3  O01  0.020
 1GV  plan-3  C17  0.020
 1GV  plan-3  H6   0.020
 1GV  plan-3  H7   0.020
 1GV  plan-3  H8   0.020

