# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:03:53 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]c2sccc2c1
#
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
 4ZA  4ZA  '6H-thieno[2,3-b]pyrrole-5-carboxylic acid'  ligand  16  11  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4ZA
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
 4ZA  C10  C  CR55  0   0.095   0.8571  -0.4140  -0.0034
 4ZA  O01  O  OH1   0  -0.608  -3.1008  -1.2238   0.0210
 4ZA  C02  C  C     0   0.486  -2.7077   0.0465   0.0262
 4ZA  O03  O  O     0  -0.446  -3.4686   0.9868   0.0374
 4ZA  C04  C  CR5   0   0.196  -1.2597   0.1811   0.0165
 4ZA  C05  C  CR15  0  -0.402  -0.5282   1.3509   0.0178
 4ZA  C06  C  CR55  0   0.103   0.8326   0.9775   0.0049
 4ZA  C07  C  CR15  0  -0.221   2.1566   1.5219  -0.0020
 4ZA  C08  C  CR15  0  -0.476   3.0986   0.5500  -0.0149
 4ZA  S09  S  S2    0   0.212   2.4416  -1.0713  -0.0198
 4ZA  N11  N  NR15  0  -0.688  -0.3962  -0.8952   0.0032
 4ZA  H1   H  HOH1  0   0.491  -4.0681  -1.2740   0.0257
 4ZA  H2   H  HCR5  0   0.266  -0.9401   2.3476   0.0271
 4ZA  H3   H  HCR5  0   0.268   2.3943   2.5758   0.0018
 4ZA  H4   H  HCR5  0   0.299   4.1711   0.6675  -0.0224
 4ZA  H5   H  HNR5  0   0.425  -0.6616  -1.8674   0.0020

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
 4ZA  C08  C07  aromatic  1.354  0.020  1.354
 4ZA  C08  S09  aromatic  1.749  0.020  1.749
 4ZA  C07  C06  aromatic  1.432  0.020  1.432
 4ZA  S09  C10  aromatic  1.715  0.020  1.715
 4ZA  C06  C10  aromatic  1.392  0.020  1.392
 4ZA  C06  C05  aromatic  1.411  0.020  1.411
 4ZA  C10  N11  aromatic  1.343  0.020  1.343
 4ZA  C05  C04  aromatic  1.380  0.020  1.380
 4ZA  N11  C04  aromatic  1.380  0.020  1.380
 4ZA  C04  C02  single    1.454  0.020  1.454
 4ZA  C02  O03  double    1.210  0.020  1.210
 4ZA  C02  O01  single    1.330  0.020  1.330
 4ZA  O01  H1   single    0.850  0.020  0.980
 4ZA  C05  H2   single    0.930  0.020  1.080
 4ZA  C07  H3   single    0.930  0.020  1.080
 4ZA  C08  H4   single    0.930  0.020  1.080
 4ZA  N11  H5   single    0.860  0.020  1.020

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
 4ZA  N11  C10  S09  136.47  3.000
 4ZA  N11  C10  C06  109.99  3.000
 4ZA  S09  C10  C06  113.54  3.000
 4ZA  H1   O01  C02  110.16  3.000
 4ZA  C04  C02  O03  123.67  3.000
 4ZA  O03  C02  O01  123.83  3.000
 4ZA  C04  C02  O01  112.50  3.000
 4ZA  N11  C04  C05  109.24  3.000
 4ZA  N11  C04  C02  123.43  3.000
 4ZA  C05  C04  C02  127.33  3.000
 4ZA  H2   C05  C06  127.80  3.000
 4ZA  H2   C05  C04  125.53  3.000
 4ZA  C06  C05  C04  106.68  3.000
 4ZA  C07  C06  C05  142.31  3.000
 4ZA  C05  C06  C10  106.35  3.000
 4ZA  C07  C06  C10  111.34  3.000
 4ZA  H3   C07  C08  123.18  3.000
 4ZA  H3   C07  C06  125.06  3.000
 4ZA  C08  C07  C06  111.76  3.000
 4ZA  H4   C08  S09  118.31  3.000
 4ZA  H4   C08  C07  127.86  3.000
 4ZA  S09  C08  C07  113.83  3.000
 4ZA  C08  S09  C10   89.53  3.000
 4ZA  H5   N11  C04  125.99  3.000
 4ZA  H5   N11  C10  126.27  3.000
 4ZA  C04  N11  C10  107.74  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
 4ZA  CONST_01  C07  C08  S09  C10    0.00   0.0  0
 4ZA  CONST_02  C08  C07  C06  C10    0.00   0.0  0
 4ZA  CONST_03  C04  C05  C06  C10    0.00   0.0  0
 4ZA  CONST_04  C05  C04  N11  C10    0.00   0.0  0
 4ZA  CONST_05  C07  C06  C05  C04  180.00   0.0  0
 4ZA  CONST_06  S09  C10  N11  C04  180.00   0.0  0
 4ZA  CONST_07  C06  C10  N11  C04    0.00   0.0  0
 4ZA  CONST_08  C08  C07  C06  C05  180.00   0.0  0
 4ZA  CONST_09  S09  C10  C06  C05  180.00   0.0  0
 4ZA  CONST_10  N11  C10  C06  C05    0.00   0.0  0
 4ZA  CONST_11  S09  C08  C07  C06    0.00   0.0  0
 4ZA  CONST_12  C08  S09  C10  C06    0.00   0.0  0
 4ZA  CONST_13  N11  C04  C05  C06    0.00   0.0  0
 4ZA  CONST_14  S09  C10  C06  C07    0.00   0.0  0
 4ZA  CONST_15  N11  C10  C06  C07  180.00   0.0  0
 4ZA  CONST_16  N11  C10  S09  C08  180.00   0.0  0
 4ZA  CONST_17  C02  C04  N11  C10  180.00   0.0  0
 4ZA  CONST_18  C06  C05  C04  C02  180.00   0.0  0
 4ZA  CONST_19  H4   C08  S09  C10  180.00   0.0  0
 4ZA  CONST_20  H3   C07  C06  C10  180.00   0.0  0
 4ZA  CONST_21  H2   C05  C06  C10  180.00   0.0  0
 4ZA  CONST_22  H5   N11  C04  C05  180.00   0.0  0
 4ZA  CONST_23  H1   O01  C02  C04  180.00   0.0  0
 4ZA  Var_01    C05  C04  C02  O01  179.96  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
 4ZA  plan-1  C10  0.020
 4ZA  plan-1  C02  0.020
 4ZA  plan-1  C04  0.020
 4ZA  plan-1  C05  0.020
 4ZA  plan-1  C06  0.020
 4ZA  plan-1  C07  0.020
 4ZA  plan-1  C08  0.020
 4ZA  plan-1  S09  0.020
 4ZA  plan-1  N11  0.020
 4ZA  plan-1  H2   0.020
 4ZA  plan-1  H3   0.020
 4ZA  plan-1  H4   0.020
 4ZA  plan-1  H5   0.020
 4ZA  plan-2  O01  0.020
 4ZA  plan-2  C02  0.020
 4ZA  plan-2  O03  0.020
 4ZA  plan-2  C04  0.020
 4ZA  plan-2  H1   0.020

