# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:38:20 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccsc1c2ccc(O)c(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
 W29  W29  4-(3-ethylthiophen-2-yl)benzene-1,2-diol  ligand  27  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W29
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
 W29  O2    O  OH1   0  -0.644  -4.3756   0.0362   0.4322
 W29  C10   C  CR6   0   0.244  -3.0229   0.0342   0.4538
 W29  C05   C  CR6   0   0.311  -2.3876   0.8647  -0.4793
 W29  O1    O  OH1   0  -0.634  -3.0929   1.6326  -1.3351
 W29  C03   C  CR16  0  -0.393  -1.0043   0.8934  -0.5365
 W29  C06   C  CR16  0  -0.356  -2.2593  -0.7337   1.3177
 W29  C04   C  CR16  0  -0.319  -0.8723  -0.6890   1.2639
 W29  C01   C  CR6   0   0.080  -0.2300   0.1169   0.3289
 W29  C02   C  CR5   0  -0.293   1.2356   0.1714   0.2530
 W29  S     S  S2    0   0.206   2.0372   1.6994   0.3627
 W29  C07   C  CR15  0  -0.466   3.5779   0.9817   0.1645
 W29  C09   C  CR15  0  -0.215   3.4770  -0.3667   0.0234
 W29  C08   C  CR5   0   0.186   2.1344  -0.8474   0.0740
 W29  C11   C  CH2   0  -0.517   1.7806  -2.2849  -0.1715
 W29  C12   C  CH3   0  -0.654   1.5419  -2.5642  -1.6545
 W29  HO2   H  HOH1  0   0.483  -4.7350  -0.3457   1.2406
 W29  HO1   H  HOH1  0   0.473  -4.0380   1.5477  -1.1619
 W29  H03   H  HCR6  0   0.261  -0.5271   1.5270  -1.2752
 W29  H06   H  HCR6  0   0.276  -2.7500  -1.3673   2.0478
 W29  H04   H  HCR6  0   0.255  -0.2939  -1.2719   1.9685
 W29  H07   H  HCR5  0   0.291   4.4713   1.5868   0.1716
 W29  H09   H  HCR5  0   0.261   4.3315  -1.0153  -0.1178
 W29  H11   H  HCH2  0   0.242   2.5912  -2.9197   0.1938
 W29  H11A  H  HCH2  0   0.242   0.8930  -2.5688   0.3935
 W29  H12   H  HCH3  0   0.225   2.4324  -2.3502  -2.2466
 W29  H12A  H  HCH3  0   0.230   1.2745  -3.6091  -1.8157
 W29  H12B  H  HCH3  0   0.225   0.7297  -1.9463  -2.0398

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
 W29  C10  O2    single    1.353  0.020  1.353
 W29  O2   HO2   single    0.850  0.020  0.980
 W29  C05  C10   aromatic  1.401  0.020  1.401
 W29  C10  C06   aromatic  1.385  0.020  1.385
 W29  O1   C05   single    1.349  0.020  1.349
 W29  C03  C05   aromatic  1.385  0.020  1.385
 W29  O1   HO1   single    0.850  0.020  0.980
 W29  C03  C01   aromatic  1.397  0.020  1.397
 W29  C03  H03   single    0.930  0.020  1.080
 W29  C04  C06   aromatic  1.389  0.020  1.389
 W29  C06  H06   single    0.930  0.020  1.080
 W29  C01  C04   aromatic  1.391  0.020  1.391
 W29  C04  H04   single    0.930  0.020  1.080
 W29  C02  C01   single    1.469  0.020  1.469
 W29  S    C02   aromatic  1.729  0.020  1.729
 W29  C02  C08   aromatic  1.370  0.020  1.370
 W29  S    C07   aromatic  1.711  0.020  1.711
 W29  C07  C09   aromatic  1.360  0.020  1.360
 W29  C07  H07   single    0.930  0.020  1.080
 W29  C09  C08   aromatic  1.427  0.020  1.427
 W29  C09  H09   single    0.930  0.020  1.080
 W29  C08  C11   single    1.501  0.020  1.501
 W29  C11  C12   single    1.528  0.020  1.528
 W29  C11  H11   single    0.970  0.020  1.090
 W29  C11  H11A  single    0.970  0.020  1.090
 W29  C12  H12   single    0.970  0.020  1.090
 W29  C12  H12A  single    0.970  0.020  1.090
 W29  C12  H12B  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
 W29  HO2   O2   C10   111.03  3.000
 W29  C06   C10  C05   119.59  3.000
 W29  C06   C10  O2    124.19  3.000
 W29  C05   C10  O2    116.22  3.000
 W29  C03   C05  O1    118.97  3.000
 W29  C03   C05  C10   119.52  3.000
 W29  O1    C05  C10   121.51  3.000
 W29  HO1   O1   C05   110.39  3.000
 W29  H03   C03  C01   120.21  3.000
 W29  H03   C03  C05   118.69  3.000
 W29  C01   C03  C05   121.10  3.000
 W29  H06   C06  C04   119.80  3.000
 W29  H06   C06  C10   119.63  3.000
 W29  C04   C06  C10   120.57  3.000
 W29  H04   C04  C01   120.19  3.000
 W29  H04   C04  C06   119.43  3.000
 W29  C01   C04  C06   120.37  3.000
 W29  C02   C01  C04   121.12  3.000
 W29  C02   C01  C03   120.03  3.000
 W29  C04   C01  C03   118.84  3.000
 W29  C08   C02  S     111.18  3.000
 W29  C08   C02  C01   129.32  3.000
 W29  S     C02  C01   119.49  3.000
 W29  C07   S    C02    92.26  3.000
 W29  H07   C07  C09   128.19  3.000
 W29  H07   C07  S     120.63  3.000
 W29  C09   C07  S     111.17  3.000
 W29  H09   C09  C08   123.07  3.000
 W29  H09   C09  C07   123.33  3.000
 W29  C08   C09  C07   113.60  3.000
 W29  C11   C08  C09   122.60  3.000
 W29  C11   C08  C02   125.38  3.000
 W29  C09   C08  C02   111.79  3.000
 W29  H11A  C11  H11   106.24  3.000
 W29  H11A  C11  C12   109.17  3.000
 W29  H11   C11  C12   109.53  3.000
 W29  H11A  C11  C08   110.90  3.000
 W29  H11   C11  C08   109.08  3.000
 W29  C12   C11  C08   111.76  3.000
 W29  H12B  C12  H12A  107.94  3.000
 W29  H12B  C12  H12   107.76  3.000
 W29  H12A  C12  H12   107.93  3.000
 W29  H12B  C12  C11   110.84  3.000
 W29  H12A  C12  C11   110.91  3.000
 W29  H12   C12  C11   111.32  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
 W29  CONST_01  C01  C03  C05  C10    0.00   0.0  0
 W29  CONST_02  C01  C04  C06  C10    0.00   0.0  0
 W29  CONST_03  C04  C06  C10  C05    0.00   0.0  0
 W29  CONST_04  C04  C01  C03  C05    0.00   0.0  0
 W29  CONST_05  C02  C01  C03  C05  180.00   0.0  0
 W29  CONST_06  C06  C10  C05  C03    0.00   0.0  0
 W29  CONST_07  C06  C04  C01  C03    0.00   0.0  0
 W29  CONST_10  C02  C01  C04  C06  180.00   0.0  0
 W29  CONST_13  C07  S    C02  C01  180.00   0.0  0
 W29  CONST_14  C09  C08  C02  C01  180.00   0.0  0
 W29  CONST_15  C09  C07  S    C02    0.00   0.0  0
 W29  CONST_16  C07  C09  C08  C02    0.00   0.0  0
 W29  CONST_17  C09  C08  C02  S      0.00   0.0  0
 W29  CONST_18  C08  C09  C07  S      0.00   0.0  0
 W29  CONST_19  C08  C02  S    C07    0.00   0.0  0
 W29  CONST_20  C03  C05  C10  O2   180.00   0.0  0
 W29  CONST_21  C04  C06  C10  O2   180.00   0.0  0
 W29  CONST_22  C06  C10  C05  O1   180.00   0.0  0
 W29  CONST_23  C01  C03  C05  O1   180.00   0.0  0
 W29  CONST_24  C11  C08  C02  C01    0.00   0.0  0
 W29  CONST_25  C11  C08  C02  S    180.00   0.0  0
 W29  CONST_26  C11  C08  C09  C07  180.00   0.0  0
 W29  CONST_27  H03  C03  C05  C10  180.00   0.0  0
 W29  CONST_28  H04  C04  C06  C10  180.00   0.0  0
 W29  CONST_29  H06  C06  C10  C05  180.00   0.0  0
 W29  CONST_30  H07  C07  S    C02  180.00   0.0  0
 W29  CONST_31  H09  C09  C08  C02  180.00   0.0  0
 W29  Var_01    C12  C11  C08  C02   85.87  30.0  2
 W29  Var_02    H12  C12  C11  C08   60.47  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
 W29  plan-1  C01  0.020
 W29  plan-1  C02  0.020
 W29  plan-1  S    0.020
 W29  plan-1  C07  0.020
 W29  plan-1  C09  0.020
 W29  plan-1  C08  0.020
 W29  plan-1  C11  0.020
 W29  plan-1  H07  0.020
 W29  plan-1  H09  0.020
 W29  plan-2  O2   0.020
 W29  plan-2  C10  0.020
 W29  plan-2  C05  0.020
 W29  plan-2  O1   0.020
 W29  plan-2  C03  0.020
 W29  plan-2  C06  0.020
 W29  plan-2  C04  0.020
 W29  plan-2  C01  0.020
 W29  plan-2  C02  0.020
 W29  plan-2  H03  0.020
 W29  plan-2  H06  0.020
 W29  plan-2  H04  0.020

