# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:36:21 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)SCC(=O)Nc1ccccc1C(O)=O
#
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
 1XF  1XF  '2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid'  ligand  27  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1XF
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
 1XF  C01  C  CR16  0  -0.254  -4.3800   1.5778   0.0428
 1XF  C02  C  CR16  0  -0.233  -3.2976   2.4446   0.0911
 1XF  C03  C  CR16  0  -0.317  -1.9993   1.9676   0.0905
 1XF  C04  C  CR6   0   0.388  -1.7450   0.5936   0.0412
 1XF  C05  C  CR6   0  -0.183  -2.8443  -0.2979  -0.0097
 1XF  C06  C  CR16  0  -0.264  -4.1432   0.2192  -0.0076
 1XF  C07  C  C     0   0.588  -2.6534  -1.7645  -0.0629
 1XF  O08  O  OH1   0  -0.583  -3.7852  -2.4399  -0.1389
 1XF  O09  O  O     0  -0.467  -1.5732  -2.3246  -0.0409
 1XF  N10  N  NH1   0  -0.771  -0.4568   0.0734   0.0419
 1XF  C11  C  C     0   0.571   0.7381   0.7163   0.0556
 1XF  O12  O  O     0  -0.446   0.9002   1.9198   0.0686
 1XF  C13  C  CH2   0  -0.702   1.9042  -0.2520   0.0548
 1XF  S14  S  S2    0  -0.014   3.4314   0.7099   0.0282
 1XF  C15  C  C     0   0.425   4.6114  -0.6387   0.0348
 1XF  O16  O  O     0  -0.458   4.2790  -1.8049   0.0586
 1XF  N17  N  NH2   0  -0.801   5.8736  -0.1962   0.0087
 1XF  H1   H  HCR6  0   0.266  -5.3934   1.9545   0.0445
 1XF  H2   H  HCR6  0   0.272  -3.4589   3.5140   0.1310
 1XF  H3   H  HCR6  0   0.294  -1.1839   2.6687   0.1293
 1XF  H4   H  HCR6  0   0.277  -4.9865  -0.4547  -0.0449
 1XF  H5   H  HOH1  0   0.494  -3.6013  -3.3910  -0.1629
 1XF  H6   H  HNH1  0   0.439  -0.4330  -0.9435   0.0262
 1XF  H7   H  HCH2  0   0.324   1.8648  -0.8818   0.9454
 1XF  H8   H  HCH2  0   0.321   1.8497  -0.9055  -0.8173
 1XF  H9   H  HNH2  0   0.417   6.1100   0.7819   0.0003
 1XF  H10  H  HNH2  0   0.413   6.6335  -0.8574   0.0229

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
 1XF  N17  C15  single    1.338  0.020  1.338
 1XF  O16  C15  double    1.213  0.020  1.213
 1XF  C15  S14  single    1.792  0.020  1.792
 1XF  S14  C13  single    1.805  0.020  1.805
 1XF  C13  C11  single    1.516  0.020  1.516
 1XF  O09  C07  double    1.217  0.020  1.217
 1XF  C11  O12  double    1.214  0.020  1.214
 1XF  C11  N10  single    1.357  0.020  1.357
 1XF  N10  C04  single    1.389  0.020  1.389
 1XF  C07  C05  single    1.480  0.020  1.480
 1XF  C07  O08  single    1.320  0.020  1.320
 1XF  C04  C05  aromatic  1.416  0.020  1.416
 1XF  C04  C03  aromatic  1.398  0.020  1.398
 1XF  C05  C06  aromatic  1.398  0.020  1.398
 1XF  C03  C02  aromatic  1.383  0.020  1.383
 1XF  C06  C01  aromatic  1.380  0.020  1.380
 1XF  C02  C01  aromatic  1.388  0.020  1.388
 1XF  C01  H1   single    0.930  0.020  1.080
 1XF  C02  H2   single    0.930  0.020  1.080
 1XF  C03  H3   single    0.930  0.020  1.080
 1XF  C06  H4   single    0.930  0.020  1.080
 1XF  O08  H5   single    0.850  0.020  0.980
 1XF  N10  H6   single    0.860  0.020  1.020
 1XF  C13  H7   single    0.970  0.020  1.090
 1XF  C13  H8   single    0.970  0.020  1.090
 1XF  N17  H9   single    0.860  0.020  1.020
 1XF  N17  H10  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
 1XF  H1   C01  C06  120.26  3.000
 1XF  H1   C01  C02  120.90  3.000
 1XF  C06  C01  C02  118.84  3.000
 1XF  H2   C02  C03  118.73  3.000
 1XF  H2   C02  C01  120.15  3.000
 1XF  C03  C02  C01  121.12  3.000
 1XF  H3   C03  C04  120.25  3.000
 1XF  H3   C03  C02  119.12  3.000
 1XF  C04  C03  C02  120.64  3.000
 1XF  N10  C04  C05  118.95  3.000
 1XF  C05  C04  C03  118.60  3.000
 1XF  N10  C04  C03  122.45  3.000
 1XF  C07  C05  C06  119.10  3.000
 1XF  C06  C05  C04  119.23  3.000
 1XF  C07  C05  C04  121.66  3.000
 1XF  H4   C06  C05  119.65  3.000
 1XF  H4   C06  C01  118.78  3.000
 1XF  C05  C06  C01  121.57  3.000
 1XF  O09  C07  O08  121.77  3.000
 1XF  O08  C07  C05  113.48  3.000
 1XF  O09  C07  C05  124.75  3.000
 1XF  H5   O08  C07  109.93  3.000
 1XF  H6   N10  C11  116.95  3.000
 1XF  H6   N10  C04  113.32  3.000
 1XF  C11  N10  C04  129.73  3.000
 1XF  C13  C11  O12  122.03  3.000
 1XF  O12  C11  N10  125.96  3.000
 1XF  C13  C11  N10  112.01  3.000
 1XF  H8   C13  H7   107.74  3.000
 1XF  H8   C13  S14  110.47  3.000
 1XF  H7   C13  S14  110.49  3.000
 1XF  H8   C13  C11  110.16  3.000
 1XF  H7   C13  C11  109.90  3.000
 1XF  S14  C13  C11  108.09  3.000
 1XF  C15  S14  C13   98.98  3.000
 1XF  N17  C15  O16  125.24  3.000
 1XF  O16  C15  S14  122.90  3.000
 1XF  N17  C15  S14  111.85  3.000
 1XF  H10  N17  H9   117.44  3.000
 1XF  H10  N17  C15  119.62  3.000
 1XF  H9   N17  C15  122.91  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
 1XF  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 1XF  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 1XF  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 1XF  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 1XF  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 1XF  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 1XF  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 1XF  CONST_08  N10  C04  C03  C02  180.00   0.0  0
 1XF  CONST_09  C07  C05  C04  C03  180.00   0.0  0
 1XF  CONST_10  N10  C04  C05  C06  180.00   0.0  0
 1XF  CONST_11  H3   C03  C02  C01  180.00   0.0  0
 1XF  CONST_12  H4   C06  C01  C02  180.00   0.0  0
 1XF  CONST_13  H1   C01  C02  C03  180.00   0.0  0
 1XF  CONST_14  H2   C02  C03  C04  180.00   0.0  0
 1XF  CONST_15  C11  N10  C04  C03    0.00   0.0  0
 1XF  CONST_16  C11  N10  C04  C05  180.00   0.0  0
 1XF  CONST_17  H6   N10  C04  C03  180.00   0.0  0
 1XF  CONST_18  C13  C11  N10  C04  180.00   0.0  0
 1XF  CONST_19  O12  C11  N10  C04    0.00   0.0  0
 1XF  CONST_20  H5   O08  C07  C05  180.00   0.0  0
 1XF  CONST_21  H9   N17  C15  O16  180.00   0.0  0
 1XF  CONST_22  H10  N17  C15  O16    0.00   0.0  0
 1XF  Var_01    O09  C07  C05  C04    1.54  30.0  2
 1XF  Var_02    S14  C13  C11  N10  178.48  30.0  1
 1XF  Var_03    N17  C15  S14  C13  179.60  30.0  1

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
 1XF  plan-1  C01  0.020
 1XF  plan-1  C02  0.020
 1XF  plan-1  C03  0.020
 1XF  plan-1  C04  0.020
 1XF  plan-1  C05  0.020
 1XF  plan-1  C06  0.020
 1XF  plan-1  C07  0.020
 1XF  plan-1  N10  0.020
 1XF  plan-1  H1   0.020
 1XF  plan-1  H2   0.020
 1XF  plan-1  H3   0.020
 1XF  plan-1  H4   0.020
 1XF  plan-2  C04  0.020
 1XF  plan-2  N10  0.020
 1XF  plan-2  C11  0.020
 1XF  plan-2  O12  0.020
 1XF  plan-2  C13  0.020
 1XF  plan-2  H6   0.020
 1XF  plan-3  S14  0.020
 1XF  plan-3  C15  0.020
 1XF  plan-3  O16  0.020
 1XF  plan-3  N17  0.020
 1XF  plan-3  H9   0.020
 1XF  plan-3  H10  0.020
 1XF  plan-4  C05  0.020
 1XF  plan-4  C07  0.020
 1XF  plan-4  O08  0.020
 1XF  plan-4  O09  0.020
 1XF  plan-4  H5   0.020

