# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:24:48 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  26  17  .  2022-07-22  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_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  -0.261  -4.4038   1.5622   0.0842
 1XF  C02  C  CR16   0  -0.251  -3.3459   2.4590   0.0825
 1XF  C03  C  CR16   0  -0.321  -2.0358   2.0080   0.0786
 1XF  C04  C  CR6    0   0.350  -1.7621   0.6368   0.0763
 1XF  C05  C  CR6    0  -0.223  -2.8300  -0.2889   0.0778
 1XF  C06  C  CR16   0  -0.285  -4.1314   0.2041   0.0820
 1XF  C07  C  C      0   0.471  -2.6349  -1.8027   0.0746
 1XF  O08  O  OC    -1  -0.557  -3.6507  -2.5077   0.0797
 1XF  O09  O  O      0  -0.606  -1.4502  -2.2377   0.0665
 1XF  N10  N  NH1    0  -0.767  -0.4720   0.1115   0.0716
 1XF  C11  C  C      0   0.550   0.7174   0.7361   0.0743
 1XF  O12  O  O      0  -0.472   0.9066   1.9417   0.0780
 1XF  C13  C  CH2    0  -0.690   1.8764  -0.2461   0.0737
 1XF  S14  S  S2     0  -0.020   3.4132   0.7012   0.0369
 1XF  C15  C  C      0   0.422   4.5812  -0.6531   0.0477
 1XF  O16  O  O      0  -0.460   4.2438  -1.8188   0.0677
 1XF  N17  N  NH2    0  -0.802   5.8494  -0.2217   0.0235
 1XF  H1   H  HCR6   0   0.249  -5.4268   1.9151   0.0871
 1XF  H2   H  HCR6   0   0.255  -3.5332   3.5254   0.0842
 1XF  H3   H  HCR6   0   0.276  -1.2307   2.7237   0.0775
 1XF  H4   H  HCR6   0   0.251  -4.9474  -0.5053   0.0826
 1XF  H6   H  HNH1   0   0.435  -0.5231  -0.9307   0.0680
 1XF  H7   H  HCH2   0   0.315   1.8379  -0.8716   0.9668
 1XF  H8   H  HCH2   0   0.314   1.8141  -0.9025  -0.7951
 1XF  H9   H  HNH2   0   0.415   6.0928   0.7541   0.0445
 1XF  H10  H  HNH2   0   0.412   6.6022  -0.8895   0.0633

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    1.340  0.020  1.340
 1XF  O16  C15  double    1.214  0.020  1.214
 1XF  C15  S14  single    1.788  0.020  1.788
 1XF  S14  C13  single    1.806  0.020  1.806
 1XF  C13  C11  single    1.519  0.020  1.519
 1XF  O09  C07  deloc     1.262  0.020  1.262
 1XF  C11  O12  double    1.220  0.020  1.220
 1XF  C11  N10  single    1.343  0.020  1.343
 1XF  N10  C04  single    1.393  0.020  1.393
 1XF  C07  C05  single    1.526  0.020  1.526
 1XF  C07  O08  deloc     1.236  0.020  1.236
 1XF  C04  C05  aromatic  1.413  0.020  1.413
 1XF  C04  C03  aromatic  1.398  0.020  1.398
 1XF  C05  C06  aromatic  1.392  0.020  1.392
 1XF  C03  C02  aromatic  1.386  0.020  1.386
 1XF  C06  C01  aromatic  1.385  0.020  1.385
 1XF  C02  C01  aromatic  1.387  0.020  1.387
 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  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  120.38  3.000
 1XF  H1   C01  C02  120.68  3.000
 1XF  C06  C01  C02  118.94  3.000
 1XF  H2   C02  C03  118.96  3.000
 1XF  H2   C02  C01  120.32  3.000
 1XF  C03  C02  C01  120.72  3.000
 1XF  H3   C03  C04  120.35  3.000
 1XF  H3   C03  C02  119.37  3.000
 1XF  C04  C03  C02  120.29  3.000
 1XF  N10  C04  C05  116.93  3.000
 1XF  C05  C04  C03  119.63  3.000
 1XF  N10  C04  C03  123.44  3.000
 1XF  C07  C05  C06  118.09  3.000
 1XF  C06  C05  C04  118.34  3.000
 1XF  C07  C05  C04  123.57  3.000
 1XF  H4   C06  C05  118.25  3.000
 1XF  H4   C06  C01  119.66  3.000
 1XF  C05  C06  C01  122.09  3.000
 1XF  O09  C07  O08  125.08  3.000
 1XF  O08  C07  C05  117.42  3.000
 1XF  O09  C07  C05  117.50  3.000
 1XF  H6   N10  C11  120.52  3.000
 1XF  H6   N10  C04  109.34  3.000
 1XF  C11  N10  C04  130.14  3.000
 1XF  C13  C11  O12  121.36  3.000
 1XF  O12  C11  N10  126.62  3.000
 1XF  C13  C11  N10  112.01  3.000
 1XF  H8   C13  H7   107.76  3.000
 1XF  H8   C13  S14  110.37  3.000
 1XF  H7   C13  S14  110.33  3.000
 1XF  H8   C13  C11  110.23  3.000
 1XF  H7   C13  C11  110.09  3.000
 1XF  S14  C13  C11  108.07  3.000
 1XF  C15  S14  C13   99.12  3.000
 1XF  N17  C15  O16  124.94  3.000
 1XF  O16  C15  S14  123.08  3.000
 1XF  N17  C15  S14  111.98  3.000
 1XF  H10  N17  H9   117.49  3.000
 1XF  H10  N17  C15  119.56  3.000
 1XF  H9   N17  C15  122.75  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  H9   N17  C15  O16  180.00   0.0  0
 1XF  CONST_21  H10  N17  C15  O16    0.00   0.0  0
 1XF  Var_01    O09  C07  C05  C04   -0.19  30.0  3
 1XF  Var_02    S14  C13  C11  N10  178.65  30.0  2
 1XF  Var_03    N17  C15  S14  C13  179.98  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

