# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:47:36 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]c2ccsc2c1
#
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
 4WL  4WL  '4H-thieno[3,2-b]pyrrole-5-carboxylic acid'  ligand  15  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4WL
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
 4WL  O2   O  O      0  -0.591   3.2925  -1.2133   0.0217
 4WL  C1   C  C      0   0.359   2.7454  -0.0956   0.0128
 4WL  O3   O  OC    -1  -0.608   3.2949   1.0248   0.0005
 4WL  C4   C  CR5    0   0.145   1.2457  -0.0878   0.0168
 4WL  C5   C  CR15   0  -0.427   0.3504  -1.1399   0.0260
 4WL  C6   C  CR55   0  -0.194  -0.9340  -0.5538   0.0240
 4WL  C7   C  CR55   0   0.333  -0.7811   0.8282   0.0138
 4WL  N8   N  NR15   0  -0.692   0.5495   1.0903   0.0100
 4WL  S11  S  S2     0   0.157  -2.6071  -0.9755   0.0274
 4WL  C10  C  CR15   0  -0.486  -3.0622   0.7018   0.0148
 4WL  C9   C  CR15   0  -0.198  -2.0028   1.5546   0.0083
 4WL  H5   H  HCR5   0   0.248   0.6049  -2.1870   0.0326
 4WL  H8   H  HNR5   0   0.397   0.9917   1.9951  -0.0009
 4WL  H9   H  HCR5   0   0.269  -2.0985   2.6305   0.0007
 4WL  H10  H  HCR5   0   0.290  -4.1092   0.9630   0.0133

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
 4WL  O2   C1   deloc     1.244  0.020  1.244
 4WL  C1   O3   deloc     1.248  0.020  1.248
 4WL  C1   C4   single    1.500  0.020  1.500
 4WL  C4   C5   aromatic  1.381  0.020  1.381
 4WL  C4   N8   aromatic  1.368  0.020  1.368
 4WL  C5   C6   aromatic  1.412  0.020  1.412
 4WL  C6   C7   aromatic  1.390  0.020  1.390
 4WL  C6   S11  aromatic  1.725  0.020  1.725
 4WL  C7   N8   aromatic  1.356  0.020  1.356
 4WL  C7   C9   aromatic  1.421  0.020  1.421
 4WL  S11  C10  aromatic  1.738  0.020  1.738
 4WL  C10  C9   aromatic  1.360  0.020  1.360
 4WL  C5   H5   single    0.930  0.020  1.080
 4WL  N8   H8   single    0.860  0.020  1.020
 4WL  C9   H9   single    0.930  0.020  1.080
 4WL  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
 4WL  C4   C1   O3   115.83  3.000
 4WL  C4   C1   O2   116.38  3.000
 4WL  O3   C1   O2   127.79  3.000
 4WL  N8   C4   C5   109.03  3.000
 4WL  N8   C4   C1   120.88  3.000
 4WL  C5   C4   C1   130.10  3.000
 4WL  H5   C5   C6   128.19  3.000
 4WL  H5   C5   C4   125.95  3.000
 4WL  C6   C5   C4   105.87  3.000
 4WL  S11  C6   C7   110.46  3.000
 4WL  S11  C6   C5   141.32  3.000
 4WL  C7   C6   C5   108.22  3.000
 4WL  C9   C7   N8   138.12  3.000
 4WL  C9   C7   C6   114.42  3.000
 4WL  N8   C7   C6   107.46  3.000
 4WL  H8   N8   C7   127.19  3.000
 4WL  H8   N8   C4   123.38  3.000
 4WL  C7   N8   C4   109.44  3.000
 4WL  C10  S11  C6    91.03  3.000
 4WL  H10  C10  C9   127.16  3.000
 4WL  H10  C10  S11  119.19  3.000
 4WL  C9   C10  S11  113.65  3.000
 4WL  H9   C9   C10  123.75  3.000
 4WL  H9   C9   C7   125.82  3.000
 4WL  C10  C9   C7   110.43  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
 4WL  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 4WL  CONST_02  S11  C6   C5   C4   180.00   0.0  0
 4WL  CONST_03  C6   C7   N8   C4     0.00   0.0  0
 4WL  CONST_04  C9   C7   N8   C4   180.00   0.0  0
 4WL  CONST_05  C7   N8   C4   C5     0.00   0.0  0
 4WL  CONST_06  N8   C7   C6   C5     0.00   0.0  0
 4WL  CONST_07  C9   C7   C6   C5   180.00   0.0  0
 4WL  CONST_08  C10  S11  C6   C5   180.00   0.0  0
 4WL  CONST_09  N8   C4   C5   C6     0.00   0.0  0
 4WL  CONST_10  C10  C9   C7   C6     0.00   0.0  0
 4WL  CONST_11  C9   C10  S11  C6     0.00   0.0  0
 4WL  CONST_12  C10  S11  C6   C7     0.00   0.0  0
 4WL  CONST_13  S11  C10  C9   C7     0.00   0.0  0
 4WL  CONST_14  S11  C6   C7   N8   180.00   0.0  0
 4WL  CONST_15  C10  C9   C7   N8   180.00   0.0  0
 4WL  CONST_16  C9   C7   C6   S11    0.00   0.0  0
 4WL  CONST_17  C6   C5   C4   C1   180.00   0.0  0
 4WL  CONST_18  C7   N8   C4   C1   180.00   0.0  0
 4WL  CONST_19  H8   N8   C4   C5   180.00   0.0  0
 4WL  CONST_20  H9   C9   C7   C6   180.00   0.0  0
 4WL  CONST_21  H10  C10  S11  C6   180.00   0.0  0
 4WL  CONST_22  H5   C5   C6   C7   180.00   0.0  0
 4WL  Var_01    C5   C4   C1   O2    -0.16  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
 4WL  plan-1  C1   0.020
 4WL  plan-1  C4   0.020
 4WL  plan-1  C5   0.020
 4WL  plan-1  C6   0.020
 4WL  plan-1  C7   0.020
 4WL  plan-1  N8   0.020
 4WL  plan-1  S11  0.020
 4WL  plan-1  C10  0.020
 4WL  plan-1  C9   0.020
 4WL  plan-1  H5   0.020
 4WL  plan-1  H8   0.020
 4WL  plan-1  H9   0.020
 4WL  plan-1  H10  0.020
 4WL  plan-2  O2   0.020
 4WL  plan-2  C1   0.020
 4WL  plan-2  O3   0.020
 4WL  plan-2  C4   0.020

