# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:11:35 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sccc1n2c(Cl)ccc2Cl
#
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
 6W6  6W6  '3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid'  ligand  19  15  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6W6
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
 6W6  O01   O   O      0  -0.564   0.2105   0.0337   2.2897
 6W6  C02   C   C      0   0.414   1.3354   0.0584   1.7701
 6W6  O03   O   OC    -1  -0.595   2.4500   0.1037   2.3243
 6W6  C04   C   CR5    0  -0.338   1.3887   0.0260   0.2627
 6W6  C05   C   CR5    0   0.325   0.3956  -0.0094  -0.6749
 6W6  N06   N   NR5    0  -0.527  -0.9772  -0.0080  -0.3566
 6W6  C07   C   CR5    0   0.218  -1.7651  -1.1085  -0.1733
 6W6  CL1   CL  CL     0  -0.105  -1.1351  -2.6731  -0.4096
 6W6  C09   C   CR15   0  -0.324  -3.0210  -0.7203   0.1915
 6W6  C10   C   CR15   0  -0.325  -3.0061   0.6983   0.2502
 6W6  C11   C   CR5    0   0.226  -1.7419   1.0893  -0.0813
 6W6  CL2   CL  CL     0  -0.106  -1.0814   2.6550  -0.1892
 6W6  C13   C   CR15   0  -0.172   0.8653  -0.0393  -2.0143
 6W6  C14   C   CR15   0  -0.477   2.2247  -0.0252  -2.0693
 6W6  S15   S   S2     0   0.235   2.9195   0.0262  -0.5043
 6W6  H091  H   HCR5   0   0.270  -3.8565  -1.3708   0.3916
 6W6  H101  H   HCR5   0   0.270  -3.8284   1.3471   0.5031
 6W6  H131  H   HCR5   0   0.277   0.2167  -0.0689  -2.8783
 6W6  H141  H   HCR5   0   0.296   2.8482  -0.0422  -2.9498

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
 6W6  O01  C02   deloc     1.239  0.020  1.239
 6W6  C02  O03   deloc     1.246  0.020  1.246
 6W6  C02  C04   single    1.509  0.020  1.509
 6W6  C04  C05   aromatic  1.366  0.020  1.366
 6W6  C04  S15   aromatic  1.712  0.020  1.712
 6W6  C05  N06   single    1.409  0.020  1.409
 6W6  C05  C13   aromatic  1.420  0.020  1.420
 6W6  N06  C07   aromatic  1.366  0.020  1.366
 6W6  N06  C11   aromatic  1.366  0.020  1.366
 6W6  C07  CL1   single    1.703  0.020  1.703
 6W6  C07  C09   aromatic  1.364  0.020  1.364
 6W6  C09  C10   aromatic  1.420  0.020  1.420
 6W6  C10  C11   aromatic  1.364  0.020  1.364
 6W6  C11  CL2   single    1.703  0.020  1.703
 6W6  C13  C14   aromatic  1.361  0.020  1.361
 6W6  C14  S15   aromatic  1.713  0.020  1.713
 6W6  C09  H091  single    0.930  0.020  1.080
 6W6  C10  H101  single    0.930  0.020  1.080
 6W6  C13  H131  single    0.930  0.020  1.080
 6W6  C14  H141  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
 6W6  C04   C02  O03  114.44  3.000
 6W6  C04   C02  O01  116.78  3.000
 6W6  O03   C02  O01  128.79  3.000
 6W6  S15   C04  C05  110.03  3.000
 6W6  S15   C04  C02  118.63  3.000
 6W6  C05   C04  C02  131.34  3.000
 6W6  C13   C05  N06  122.37  3.000
 6W6  C13   C05  C04  114.05  3.000
 6W6  N06   C05  C04  123.58  3.000
 6W6  C11   N06  C07  107.30  3.000
 6W6  C11   N06  C05  126.29  3.000
 6W6  C07   N06  C05  126.26  3.000
 6W6  C09   C07  CL1  129.72  3.000
 6W6  C09   C07  N06  109.73  3.000
 6W6  CL1   C07  N06  120.54  3.000
 6W6  H091  C09  C10  127.12  3.000
 6W6  H091  C09  C07  126.28  3.000
 6W6  C10   C09  C07  106.60  3.000
 6W6  H101  C10  C11  126.27  3.000
 6W6  H101  C10  C09  127.10  3.000
 6W6  C11   C10  C09  106.62  3.000
 6W6  CL2   C11  C10  129.68  3.000
 6W6  CL2   C11  N06  120.59  3.000
 6W6  C10   C11  N06  109.73  3.000
 6W6  H131  C13  C14  124.58  3.000
 6W6  H131  C13  C05  123.79  3.000
 6W6  C14   C13  C05  111.62  3.000
 6W6  H141  C14  S15  120.77  3.000
 6W6  H141  C14  C13  127.60  3.000
 6W6  S15   C14  C13  111.63  3.000
 6W6  C14   S15  C04   92.67  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
 6W6  CONST_03  C14   C13  C05  C04    0.00   0.0  0
 6W6  CONST_04  C13   C14  S15  C04    0.00   0.0  0
 6W6  CONST_05  C14   S15  C04  C05    0.00   0.0  0
 6W6  CONST_06  C09   C07  N06  C05  180.00   0.0  0
 6W6  CONST_07  C10   C11  N06  C05  180.00   0.0  0
 6W6  CONST_08  S15   C14  C13  C05    0.00   0.0  0
 6W6  CONST_09  S15   C04  C05  N06  180.00   0.0  0
 6W6  CONST_10  C14   C13  C05  N06  180.00   0.0  0
 6W6  CONST_11  C10   C09  C07  N06    0.00   0.0  0
 6W6  CONST_12  C09   C10  C11  N06    0.00   0.0  0
 6W6  CONST_14  C10   C11  N06  C07    0.00   0.0  0
 6W6  CONST_15  C11   C10  C09  C07    0.00   0.0  0
 6W6  CONST_16  C11   N06  C07  C09    0.00   0.0  0
 6W6  CONST_18  S15   C04  C05  C13    0.00   0.0  0
 6W6  CONST_19  N06   C05  C04  C02    0.00   0.0  0
 6W6  CONST_20  C13   C05  C04  C02  180.00   0.0  0
 6W6  CONST_21  C14   S15  C04  C02  180.00   0.0  0
 6W6  CONST_22  CL1   C07  N06  C05    0.00   0.0  0
 6W6  CONST_23  CL2   C11  N06  C05    0.00   0.0  0
 6W6  CONST_24  CL2   C11  N06  C07  180.00   0.0  0
 6W6  CONST_25  C11   N06  C07  CL1  180.00   0.0  0
 6W6  CONST_26  C10   C09  C07  CL1  180.00   0.0  0
 6W6  CONST_27  CL2   C11  C10  C09  180.00   0.0  0
 6W6  CONST_28  H131  C13  C05  C04  180.00   0.0  0
 6W6  CONST_29  H141  C14  S15  C04  180.00   0.0  0
 6W6  CONST_30  H091  C09  C07  N06  180.00   0.0  0
 6W6  CONST_31  H101  C10  C11  N06  180.00   0.0  0
 6W6  Var_01    C05   C04  C02  O01    1.01  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
 6W6  plan-1  C02   0.020
 6W6  plan-1  C04   0.020
 6W6  plan-1  C05   0.020
 6W6  plan-1  N06   0.020
 6W6  plan-1  C13   0.020
 6W6  plan-1  C14   0.020
 6W6  plan-1  S15   0.020
 6W6  plan-1  H131  0.020
 6W6  plan-1  H141  0.020
 6W6  plan-2  C05   0.020
 6W6  plan-2  N06   0.020
 6W6  plan-2  C07   0.020
 6W6  plan-2  CL1   0.020
 6W6  plan-2  C09   0.020
 6W6  plan-2  C10   0.020
 6W6  plan-2  C11   0.020
 6W6  plan-2  CL2   0.020
 6W6  plan-2  H091  0.020
 6W6  plan-2  H101  0.020
 6W6  plan-3  O01   0.020
 6W6  plan-3  C02   0.020
 6W6  plan-3  O03   0.020
 6W6  plan-3  C04   0.020

