# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:24:09 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]c2sc(Cl)cc2c1
#
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
 5LA  5LA  '2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid'  ligand  15  12  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5LA
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
 5LA  CL1  CL  CL     0  -0.090  -4.0268   0.2113  -0.0165
 5LA  C02  C   CR5    0  -0.263  -2.3153   0.1752  -0.0195
 5LA  C03  C   CR15   0  -0.194  -1.4768   1.2375  -0.0030
 5LA  C04  C   CR55   0   0.102  -0.1118   0.8126  -0.0120
 5LA  C05  C   CR15   0  -0.449   1.2177   1.3139  -0.0041
 5LA  C06  C   CR5    0   0.150   2.0569   0.2236  -0.0217
 5LA  C07  C   C      0   0.364   3.5542   0.1399  -0.0225
 5LA  O08  O   OC    -1  -0.608   4.0355  -1.0112  -0.0410
 5LA  O09  O   O      0  -0.590   4.1654   1.2233  -0.0039
 5LA  N10  N   NR15   0  -0.677   1.2949  -0.9220  -0.0399
 5LA  C11  C   CR55   0   0.077  -0.0037  -0.5711  -0.0342
 5LA  S12  S   S2     0   0.251  -1.5199  -1.3846  -0.0457
 5LA  H1   H   HCR5   0   0.279  -1.8161   2.2631   0.0154
 5LA  H2   H   HCR5   0   0.244   1.5276   2.3465   0.0120
 5LA  H4   H   HNR5   0   0.405   1.6823  -1.8518  -0.0553

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
 5LA  CL1  C02  single    1.712  0.020  1.712
 5LA  C02  C03  aromatic  1.353  0.020  1.353
 5LA  C02  S12  aromatic  1.751  0.020  1.751
 5LA  C03  C04  aromatic  1.430  0.020  1.430
 5LA  S12  C11  aromatic  1.721  0.020  1.721
 5LA  C04  C11  aromatic  1.388  0.020  1.388
 5LA  C04  C05  aromatic  1.421  0.020  1.421
 5LA  C11  N10  aromatic  1.345  0.020  1.345
 5LA  C05  C06  aromatic  1.376  0.020  1.376
 5LA  N10  C06  aromatic  1.376  0.020  1.376
 5LA  C06  C07  single    1.500  0.020  1.500
 5LA  C07  O09  deloc     1.244  0.020  1.244
 5LA  C07  O08  deloc     1.248  0.020  1.248
 5LA  C03  H1   single    0.930  0.020  1.080
 5LA  C05  H2   single    0.930  0.020  1.080
 5LA  N10  H4   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
 5LA  S12  C02  C03  114.70  3.000
 5LA  S12  C02  CL1  118.23  3.000
 5LA  C03  C02  CL1  127.07  3.000
 5LA  H1   C03  C04  125.60  3.000
 5LA  H1   C03  C02  123.41  3.000
 5LA  C04  C03  C02  110.99  3.000
 5LA  C11  C04  C05  106.19  3.000
 5LA  C05  C04  C03  142.05  3.000
 5LA  C11  C04  C03  111.76  3.000
 5LA  H2   C05  C06  125.72  3.000
 5LA  H2   C05  C04  127.36  3.000
 5LA  C06  C05  C04  106.92  3.000
 5LA  N10  C06  C07  120.43  3.000
 5LA  C07  C06  C05  130.78  3.000
 5LA  N10  C06  C05  108.80  3.000
 5LA  O09  C07  O08  127.89  3.000
 5LA  O08  C07  C06  115.89  3.000
 5LA  O09  C07  C06  116.23  3.000
 5LA  H4   N10  C11  127.74  3.000
 5LA  H4   N10  C06  123.76  3.000
 5LA  C11  N10  C06  108.50  3.000
 5LA  S12  C11  N10  136.66  3.000
 5LA  N10  C11  C04  109.59  3.000
 5LA  S12  C11  C04  113.75  3.000
 5LA  C11  S12  C02   88.80  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
 5LA  CONST_01  C11  C04  C03  C02    0.00   0.0  0
 5LA  CONST_02  C05  C04  C03  C02  180.00   0.0  0
 5LA  CONST_03  C04  C11  S12  C02    0.00   0.0  0
 5LA  CONST_04  N10  C11  S12  C02  180.00   0.0  0
 5LA  CONST_05  C11  S12  C02  C03    0.00   0.0  0
 5LA  CONST_06  S12  C11  C04  C03    0.00   0.0  0
 5LA  CONST_07  N10  C11  C04  C03  180.00   0.0  0
 5LA  CONST_08  C06  C05  C04  C03  180.00   0.0  0
 5LA  CONST_09  S12  C02  C03  C04    0.00   0.0  0
 5LA  CONST_10  C06  N10  C11  C04    0.00   0.0  0
 5LA  CONST_11  N10  C06  C05  C04    0.00   0.0  0
 5LA  CONST_12  S12  C11  C04  C05  180.00   0.0  0
 5LA  CONST_13  N10  C11  C04  C05    0.00   0.0  0
 5LA  CONST_14  C11  N10  C06  C05    0.00   0.0  0
 5LA  CONST_15  C11  C04  C05  C06    0.00   0.0  0
 5LA  CONST_16  S12  C11  N10  C06  180.00   0.0  0
 5LA  CONST_17  C04  C03  C02  CL1  180.00   0.0  0
 5LA  CONST_18  C11  S12  C02  CL1  180.00   0.0  0
 5LA  CONST_19  C07  C06  C05  C04  180.00   0.0  0
 5LA  CONST_20  C11  N10  C06  C07  180.00   0.0  0
 5LA  CONST_21  H2   C05  C04  C03    0.00   0.0  0
 5LA  CONST_22  H4   N10  C11  C04  180.00   0.0  0
 5LA  CONST_23  H1   C03  C04  C05    0.00   0.0  0
 5LA  Var_01    O09  C07  C06  C05    0.02  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
 5LA  plan-1  CL1  0.020
 5LA  plan-1  C02  0.020
 5LA  plan-1  C03  0.020
 5LA  plan-1  C04  0.020
 5LA  plan-1  C05  0.020
 5LA  plan-1  C06  0.020
 5LA  plan-1  C07  0.020
 5LA  plan-1  N10  0.020
 5LA  plan-1  C11  0.020
 5LA  plan-1  S12  0.020
 5LA  plan-1  H1   0.020
 5LA  plan-1  H2   0.020
 5LA  plan-1  H4   0.020
 5LA  plan-2  C06  0.020
 5LA  plan-2  C07  0.020
 5LA  plan-2  O08  0.020
 5LA  plan-2  O09  0.020

