# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 18:46:00 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(4-sulfamoylphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCC(O)=O)cc1
#
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
 M28  M28  '3-(4-sulfamoylphenyl)propanoic acid'  ligand  26  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M28
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
 M28  C1    C  CR6   0  -0.224   1.7956  -1.1047   2.6334
 M28  C2    C  CR16  0  -0.217   0.7909  -0.4559   1.9321
 M28  C3    C  CR16  0  -0.294   0.8594  -0.4086   0.5478
 M28  C4    C  CR6   0   0.139   1.9195  -0.9929  -0.1390
 M28  C5    C  CR16  0  -0.294   2.9185  -1.6354   0.5920
 M28  C6    C  CR16  0  -0.203   2.8650  -1.6968   1.9729
 M28  S     S  S     0   1.360   1.7353  -1.1773   4.3980
 M28  O1    O  OS    0  -0.668   3.0879  -1.1320   4.9358
 M28  O2    O  OS    0  -0.653   0.7767  -0.1801   4.8563
 M28  N3    N  NC2   0  -0.887   1.2114  -2.7276   4.6341
 M28  C7    C  CH2   0  -0.513   1.9702  -0.9695  -1.6401
 M28  C8    C  CH2   0  -0.576   1.2634  -2.1907  -2.2198
 M28  C9    C  C     0   0.554   1.3123  -2.2425  -3.7223
 M28  O4    O  O     0  -0.443   1.8168  -1.4059  -4.4286
 M28  O5    O  OH1   0  -0.595   0.7243  -3.3360  -4.1958
 M28  H2    H  HCR6  0   0.282  -0.0373   0.0108   2.4473
 M28  H3    H  HCR6  0   0.265   0.0759   0.0975  -0.0024
 M28  H5    H  HCR6  0   0.265   3.7550  -2.0885   0.0748
 M28  H6    H  HCR6  0   0.283   3.6532  -2.1949   2.5213
 M28  HN31  H  HNC2  0   0.418   1.3759  -3.0305   5.5903
 M28  HN32  H  HNC2  0   0.415   0.2315  -2.8467   4.3973
 M28  H71   H  HCH2  0   0.263   1.4998  -0.0581  -2.0122
 M28  H72   H  HCH2  0   0.262   3.0101  -0.9521  -1.9708
 M28  H81   H  HCH2  0   0.290   1.7016  -3.1130  -1.8276
 M28  H82   H  HCH2  0   0.291   0.2137  -2.2093  -1.9108
 M28  HO5   H  HOH1  0   0.480   0.7707  -3.3454  -5.1635

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
 M28  C1  S     single    1.767  0.020  1.767
 M28  C1  C2    aromatic  1.386  0.020  1.386
 M28  C1  C6    aromatic  1.389  0.020  1.389
 M28  C2  C3    aromatic  1.387  0.020  1.387
 M28  C2  H2    single    0.930  0.020  1.080
 M28  C3  C4    aromatic  1.392  0.020  1.392
 M28  C3  H3    single    0.930  0.020  1.080
 M28  C4  C5    aromatic  1.395  0.020  1.395
 M28  C4  C7    single    1.502  0.020  1.502
 M28  C5  C6    aromatic  1.383  0.020  1.383
 M28  C5  H5    single    0.930  0.020  1.080
 M28  C6  H6    single    0.930  0.020  1.080
 M28  S   O1    double    1.456  0.020  1.456
 M28  S   O2    double    1.457  0.020  1.457
 M28  S   N3    single    1.653  0.020  1.653
 M28  N3  HN31  single    0.890  0.020  1.040
 M28  N3  HN32  single    0.890  0.020  1.040
 M28  C7  C8    single    1.525  0.020  1.525
 M28  C7  H71   single    0.970  0.020  1.090
 M28  C7  H72   single    0.970  0.020  1.090
 M28  C8  C9    single    1.504  0.020  1.504
 M28  C8  H81   single    0.970  0.020  1.090
 M28  C8  H82   single    0.970  0.020  1.090
 M28  C9  O4    double    1.206  0.020  1.206
 M28  C9  O5    single    1.329  0.020  1.329
 M28  O5  HO5   single    0.850  0.020  0.980

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
 M28  S     C1  C6    118.92  3.000
 M28  C6    C1  C2    121.11  3.000
 M28  S     C1  C2    119.97  3.000
 M28  H2    C2  C3    119.92  3.000
 M28  H2    C2  C1    121.07  3.000
 M28  C3    C2  C1    119.02  3.000
 M28  H3    C3  C4    119.77  3.000
 M28  H3    C3  C2    119.17  3.000
 M28  C4    C3  C2    121.06  3.000
 M28  C7    C4  C5    120.45  3.000
 M28  C7    C4  C3    120.82  3.000
 M28  C5    C4  C3    118.71  3.000
 M28  H5    C5  C6    119.22  3.000
 M28  H5    C5  C4    119.72  3.000
 M28  C6    C5  C4    121.06  3.000
 M28  H6    C6  C5    119.89  3.000
 M28  H6    C6  C1    121.07  3.000
 M28  C5    C6  C1    119.04  3.000
 M28  N3    S   O2    112.85  3.000
 M28  N3    S   O1    105.71  3.000
 M28  O2    S   O1    118.27  3.000
 M28  N3    S   C1    101.07  3.000
 M28  O2    S   C1    107.96  3.000
 M28  O1    S   C1    109.62  3.000
 M28  HN32  N3  HN31  109.92  3.000
 M28  HN32  N3  S     112.49  3.000
 M28  HN31  N3  S     111.25  3.000
 M28  H72   C7  H71   107.11  3.000
 M28  H72   C7  C8    109.82  3.000
 M28  H71   C7  C8    109.84  3.000
 M28  H72   C7  C4    109.59  3.000
 M28  H71   C7  C4    109.83  3.000
 M28  C8    C7  C4    110.59  3.000
 M28  H82   C8  H81   105.58  3.000
 M28  H82   C8  C9    108.22  3.000
 M28  H81   C8  C9    108.43  3.000
 M28  H82   C8  C7    110.53  3.000
 M28  H81   C8  C7    110.68  3.000
 M28  C9    C8  C7    113.09  3.000
 M28  O5    C9  O4    123.20  3.000
 M28  O5    C9  C8    111.71  3.000
 M28  O4    C9  C8    125.09  3.000
 M28  HO5   O5  C9    110.04  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
 M28  CONST_01  C4    C3  C2  C1     0.00   0.0  0
 M28  CONST_02  C4    C5  C6  C1     0.00   0.0  0
 M28  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 M28  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 M28  CONST_05  C6    C1  C2  C3     0.00   0.0  0
 M28  CONST_06  C6    C5  C4  C3     0.00   0.0  0
 M28  CONST_07  C7    C4  C3  C2   180.00   0.0  0
 M28  CONST_08  S     C1  C2  C3   180.00   0.0  0
 M28  CONST_09  S     C1  C6  C5   180.00   0.0  0
 M28  CONST_10  C7    C4  C5  C6   180.00   0.0  0
 M28  CONST_11  H3    C3  C2  C1   180.00   0.0  0
 M28  CONST_12  H5    C5  C6  C1   180.00   0.0  0
 M28  CONST_13  H6    C6  C1  C2   180.00   0.0  0
 M28  CONST_14  H2    C2  C3  C4   180.00   0.0  0
 M28  CONST_15  HO5   O5  C9  C8   180.00   0.0  0
 M28  Var_01    O1    S   C1  C2  -146.14  30.0  2
 M28  Var_02    C8    C7  C4  C3   -89.33  30.0  2
 M28  Var_03    C9    C8  C7  C4  -178.49  30.0  3
 M28  Var_04    HN31  N3  S   C1   163.40  30.0  3
 M28  Var_05    O4    C9  C8  C7    -1.91  30.0  3

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
 M28  plan-1  C1   0.020
 M28  plan-1  C2   0.020
 M28  plan-1  C3   0.020
 M28  plan-1  C4   0.020
 M28  plan-1  C5   0.020
 M28  plan-1  C6   0.020
 M28  plan-1  S    0.020
 M28  plan-1  C7   0.020
 M28  plan-1  H2   0.020
 M28  plan-1  H3   0.020
 M28  plan-1  H5   0.020
 M28  plan-1  H6   0.020
 M28  plan-2  C8   0.020
 M28  plan-2  C9   0.020
 M28  plan-2  O4   0.020
 M28  plan-2  O5   0.020
 M28  plan-2  HO5  0.020

