# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:41:30 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1c(N)scc1c2sccc2
#
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
 WGT  WGT  'ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate'  ligand  27  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WGT
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
 WGT  C    C  CH3   0  -0.683  -1.2211  -3.5749   0.9455
 WGT  N    N  NH2   0  -0.823   3.6753   0.3669  -1.0118
 WGT  O    O  O2    0  -0.452   0.2349  -1.8430   0.2338
 WGT  S    S  S2    0   0.211   2.3241   2.5118  -0.1918
 WGT  C1   C  CH2   0  -0.178   0.0491  -3.2622   0.1914
 WGT  O1   O  O     0  -0.491   2.1773  -2.0002  -0.8555
 WGT  S1   S  S2    0   0.210  -2.1280  -0.0568  -0.7528
 WGT  C2   C  C     0   0.566   1.3016  -1.3220  -0.3479
 WGT  C3   C  CR5   0  -0.124   1.3291   0.1309  -0.2836
 WGT  C4   C  CR5   0   0.209   0.2735   1.0079   0.1719
 WGT  C5   C  CR15  0  -0.555   0.6714   2.2983   0.2704
 WGT  C6   C  CR5   0   0.093   2.5053   0.8270  -0.5412
 WGT  C7   C  CR5   0  -0.211  -1.1137   0.6373   0.4573
 WGT  C8   C  CR15  0  -0.216  -1.8121   0.8457   1.6104
 WGT  C9   C  CR15  0  -0.187  -3.1689   0.4310   1.5222
 WGT  C10  C  CR15  0  -0.464  -3.4797  -0.0784   0.2992
 WGT  H    H  HCH3  0   0.235  -2.0812  -3.0750   0.5008
 WGT  HA   H  HCH3  0   0.235  -1.4007  -4.6494   0.9170
 WGT  HB   H  HCH3  0   0.233  -1.1499  -3.2738   1.9905
 WGT  HN   H  HNH2  0   0.406   4.5157   0.9040  -0.8809
 WGT  HNA  H  HNH2  0   0.413   3.7873  -0.6317  -1.0838
 WGT  H1   H  HCH2  0   0.232   0.9058  -3.7649   0.6448
 WGT  H1A  H  HCH2  0   0.231  -0.0218  -3.5935  -0.8469
 WGT  H5   H  HCR5  0   0.296   0.0747   3.1545   0.5417
 WGT  H8   H  HCR5  0   0.259  -1.3627   1.2687   2.4978
 WGT  H9   H  HCR5  0   0.264  -3.8774   0.5044   2.3345
 WGT  H10  H  HCR5  0   0.293  -4.4284  -0.4649  -0.0398

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
 WGT  C    C1   single    1.510  0.020  1.510
 WGT  N    C6   single    1.342  0.020  1.342
 WGT  O    C1   single    1.432  0.020  1.432
 WGT  O    C2   single    1.322  0.020  1.322
 WGT  S    C5   aromatic  1.729  0.020  1.729
 WGT  S    C6   aromatic  1.730  0.020  1.730
 WGT  O1   C2   double    1.218  0.020  1.218
 WGT  S1   C7   aromatic  1.725  0.020  1.725
 WGT  S1   C10  aromatic  1.713  0.020  1.713
 WGT  C2   C3   single    1.455  0.020  1.455
 WGT  C3   C4   aromatic  1.446  0.020  1.446
 WGT  C3   C6   aromatic  1.391  0.020  1.391
 WGT  C4   C5   aromatic  1.354  0.020  1.354
 WGT  C4   C7   single    1.464  0.020  1.464
 WGT  C7   C8   aromatic  1.364  0.020  1.364
 WGT  C8   C9   aromatic  1.421  0.020  1.421
 WGT  C9   C10  aromatic  1.361  0.020  1.361
 WGT  C    H    single    0.970  0.020  1.090
 WGT  C    HA   single    0.970  0.020  1.090
 WGT  C    HB   single    0.970  0.020  1.090
 WGT  N    HN   single    0.890  0.020  1.040
 WGT  N    HNA  single    0.890  0.020  1.040
 WGT  C1   H1   single    0.970  0.020  1.090
 WGT  C1   H1A  single    0.970  0.020  1.090
 WGT  C5   H5   single    0.930  0.020  1.080
 WGT  C8   H8   single    0.930  0.020  1.080
 WGT  C9   H9   single    0.930  0.020  1.080
 WGT  C10  H10  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
 WGT  HB   C    HA   107.96  3.000
 WGT  HB   C    H    108.43  3.000
 WGT  HA   C    H    108.15  3.000
 WGT  HB   C    C1   111.51  3.000
 WGT  HA   C    C1   109.26  3.000
 WGT  H    C    C1   111.42  3.000
 WGT  HNA  N    HN   116.47  3.000
 WGT  HNA  N    C6   117.49  3.000
 WGT  HN   N    C6   119.97  3.000
 WGT  C2   O    C1   118.84  3.000
 WGT  C6   S    C5    91.94  3.000
 WGT  H1A  C1   H1   107.82  3.000
 WGT  H1A  C1   O    109.70  3.000
 WGT  H1   C1   O    110.01  3.000
 WGT  H1A  C1   C    110.94  3.000
 WGT  H1   C1   C    110.93  3.000
 WGT  O    C1   C    107.44  3.000
 WGT  C10  S1   C7    92.19  3.000
 WGT  C3   C2   O1   124.11  3.000
 WGT  C3   C2   O    112.92  3.000
 WGT  O1   C2   O    122.95  3.000
 WGT  C6   C3   C4   111.85  3.000
 WGT  C6   C3   C2   120.51  3.000
 WGT  C4   C3   C2   127.29  3.000
 WGT  C7   C4   C5   120.37  3.000
 WGT  C7   C4   C3   126.84  3.000
 WGT  C5   C4   C3   112.73  3.000
 WGT  H5   C5   C4   127.76  3.000
 WGT  H5   C5   S    119.87  3.000
 WGT  C4   C5   S    112.28  3.000
 WGT  C3   C6   S    111.19  3.000
 WGT  C3   C6   N    129.09  3.000
 WGT  S    C6   N    119.72  3.000
 WGT  C8   C7   C4   127.68  3.000
 WGT  C8   C7   S1   110.70  3.000
 WGT  C4   C7   S1   121.49  3.000
 WGT  H8   C8   C9   124.19  3.000
 WGT  H8   C8   C7   122.75  3.000
 WGT  C9   C8   C7   113.06  3.000
 WGT  H9   C9   C10  123.46  3.000
 WGT  H9   C9   C8   124.02  3.000
 WGT  C10  C9   C8   112.52  3.000
 WGT  H10  C10  C9   128.12  3.000
 WGT  H10  C10  S1   120.35  3.000
 WGT  C9   C10  S1   111.53  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
 WGT  CONST_01  C3   C4   C5   S     0.00   0.0  0
 WGT  CONST_02  C7   C4   C5   S   180.00   0.0  0
 WGT  CONST_03  C4   C3   C6   S     0.00   0.0  0
 WGT  CONST_06  C9   C8   C7   S1    0.00   0.0  0
 WGT  CONST_07  C8   C9   C10  S1    0.00   0.0  0
 WGT  CONST_09  C5   S    C6   C3    0.00   0.0  0
 WGT  CONST_10  C6   S    C5   C4    0.00   0.0  0
 WGT  CONST_11  C10  S1   C7   C4  180.00   0.0  0
 WGT  CONST_12  C9   C8   C7   C4  180.00   0.0  0
 WGT  CONST_13  C6   C3   C4   C5    0.00   0.0  0
 WGT  CONST_15  C7   C4   C3   C6  180.00   0.0  0
 WGT  CONST_16  C9   C10  S1   C7    0.00   0.0  0
 WGT  CONST_17  C10  C9   C8   C7    0.00   0.0  0
 WGT  CONST_18  C10  S1   C7   C8    0.00   0.0  0
 WGT  CONST_19  C5   S    C6   N   180.00   0.0  0
 WGT  CONST_20  C4   C3   C6   N   180.00   0.0  0
 WGT  CONST_21  C2   C3   C6   S   180.00   0.0  0
 WGT  CONST_22  C5   C4   C3   C2  180.00   0.0  0
 WGT  CONST_23  C7   C4   C3   C2    0.00   0.0  0
 WGT  CONST_24  H8   C8   C7   S1  180.00   0.0  0
 WGT  CONST_25  H9   C9   C10  S1  180.00   0.0  0
 WGT  CONST_26  H5   C5   C4   C3  180.00   0.0  0
 WGT  CONST_27  H10  C10  S1   C7  180.00   0.0  0
 WGT  CONST_29  HNA  N    C6   S   180.00   0.0  0
 WGT  Var_01    C4   C3   C2   O    -8.54  30.0  2
 WGT  Var_02    C3   C2   O    C1  177.21  30.0  3
 WGT  Var_03    H    C    C1   O    59.59  30.0  3
 WGT  Var_04    H1   C1   O    C2   58.19  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
 WGT  plan-1  N    0.020
 WGT  plan-1  S    0.020
 WGT  plan-1  C2   0.020
 WGT  plan-1  C3   0.020
 WGT  plan-1  C4   0.020
 WGT  plan-1  C5   0.020
 WGT  plan-1  C6   0.020
 WGT  plan-1  C7   0.020
 WGT  plan-1  H5   0.020
 WGT  plan-2  S1   0.020
 WGT  plan-2  C4   0.020
 WGT  plan-2  C7   0.020
 WGT  plan-2  C8   0.020
 WGT  plan-2  C9   0.020
 WGT  plan-2  C10  0.020
 WGT  plan-2  H8   0.020
 WGT  plan-2  H9   0.020
 WGT  plan-2  H10  0.020
 WGT  plan-3  N    0.020
 WGT  plan-3  C6   0.020
 WGT  plan-3  HN   0.020
 WGT  plan-3  HNA  0.020
 WGT  plan-4  O    0.020
 WGT  plan-4  O1   0.020
 WGT  plan-4  C2   0.020
 WGT  plan-4  C3   0.020

