# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:25:48 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  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_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   0.076   0.8742  -0.4058   0.0129
 4ZA  O01  O  OC    -1  -0.610  -3.0952  -1.2834   0.0245
 4ZA  C02  C  C      0   0.360  -2.7411  -0.0863   0.0101
 4ZA  O03  O  O      0  -0.593  -3.4697   0.9228  -0.0015
 4ZA  C04  C  CR5    0   0.148  -1.2633   0.1601   0.0069
 4ZA  C05  C  CR15   0  -0.452  -0.5470   1.3350  -0.0039
 4ZA  C06  C  CR55   0   0.097   0.8303   0.9825   0.0001
 4ZA  C07  C  CR15   0  -0.235   2.1473   1.5407  -0.0061
 4ZA  C08  C  CR15   0  -0.485   3.1082   0.5833   0.0031
 4ZA  S09  S  S2     0   0.182   2.4704  -1.0426   0.0184
 4ZA  N11  N  NR15   0  -0.677  -0.3803  -0.8958   0.0169
 4ZA  H2   H  HCR5   0   0.239  -0.9707   2.3269  -0.0129
 4ZA  H3   H  HCR5   0   0.258   2.3739   2.5976  -0.0162
 4ZA  H4   H  HCR5   0   0.289   4.1787   0.7181   0.0014
 4ZA  H5   H  HNR5   0   0.401  -0.6647  -1.8616   0.0271

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  1.356  0.020  1.356
 4ZA  C08  S09  aromatic  1.747  0.020  1.747
 4ZA  C07  C06  aromatic  1.430  0.020  1.430
 4ZA  S09  C10  aromatic  1.719  0.020  1.719
 4ZA  C06  C10  aromatic  1.389  0.020  1.389
 4ZA  C06  C05  aromatic  1.422  0.020  1.422
 4ZA  C10  N11  aromatic  1.347  0.020  1.347
 4ZA  C05  C04  aromatic  1.376  0.020  1.376
 4ZA  N11  C04  aromatic  1.376  0.020  1.376
 4ZA  C04  C02  single    1.498  0.020  1.498
 4ZA  C02  O03  deloc     1.245  0.020  1.245
 4ZA  C02  O01  deloc     1.248  0.020  1.248
 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  136.91  3.000
 4ZA  N11  C10  C06  109.53  3.000
 4ZA  S09  C10  C06  113.56  3.000
 4ZA  C04  C02  O03  116.36  3.000
 4ZA  O03  C02  O01  127.70  3.000
 4ZA  C04  C02  O01  115.94  3.000
 4ZA  N11  C04  C05  108.73  3.000
 4ZA  N11  C04  C02  120.44  3.000
 4ZA  C05  C04  C02  130.83  3.000
 4ZA  H2   C05  C06  127.49  3.000
 4ZA  H2   C05  C04  125.50  3.000
 4ZA  C06  C05  C04  107.01  3.000
 4ZA  C07  C06  C05  142.67  3.000
 4ZA  C05  C06  C10  106.17  3.000
 4ZA  C07  C06  C10  111.16  3.000
 4ZA  H3   C07  C08  122.80  3.000
 4ZA  H3   C07  C06  125.07  3.000
 4ZA  C08  C07  C06  112.13  3.000
 4ZA  H4   C08  S09  118.59  3.000
 4ZA  H4   C08  C07  127.93  3.000
 4ZA  S09  C08  C07  113.48  3.000
 4ZA  C08  S09  C10   89.67  3.000
 4ZA  H5   N11  C04  123.69  3.000
 4ZA  H5   N11  C10  127.75  3.000
 4ZA  C04  N11  C10  108.56  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  Var_01    C05  C04  C02  O01  -179.81  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
 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

