# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:56:32 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  25  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  -0.229   1.7597  -1.0972   2.6458
 M28  C2    C  CR16   0  -0.217   0.7502  -0.4595   1.9399
 M28  C3    C  CR16   0  -0.300   0.8242  -0.4098   0.5564
 M28  C4    C  CR6    0   0.149   1.8934  -0.9795  -0.1314
 M28  C5    C  CR16   0  -0.300   2.8962  -1.6104   0.6069
 M28  C6    C  CR16   0  -0.204   2.8384  -1.6752   1.9873
 M28  S     S  S      0   1.358   1.6919  -1.1736   4.4078
 M28  O1    O  OS     0  -0.670   3.0414  -1.1279   4.9540
 M28  O2    O  OS     0  -0.655   0.7300  -0.1791   4.8666
 M28  N3    N  NC2    0  -0.887   1.1686  -2.7257   4.6415
 M28  C7    C  CH2    0  -0.501   1.9455  -0.9610  -1.6308
 M28  C8    C  CH2    0  -0.578   1.2608  -2.1905  -2.2238
 M28  C9    C  C      0   0.417   1.2897  -2.2775  -3.7618
 M28  O4    O  O      0  -0.605   1.8250  -1.3417  -4.3864
 M28  O5    O  OC    -1  -0.627   0.7617  -3.2951  -4.2556
 M28  H2    H  HCR6   0   0.279  -0.0853  -0.0026   2.4523
 M28  H3    H  HCR6   0   0.260   0.0364   0.0878   0.0043
 M28  H5    H  HCR6   0   0.261   3.7405  -2.0529   0.0930
 M28  H6    H  HCR6   0   0.280   3.6305  -2.1648   2.5380
 M28  HN31  H  HNC2   0   0.417   1.3173  -3.0227   5.6021
 M28  HN32  H  HNC2   0   0.414   0.1922  -2.8468   4.3912
 M28  H71   H  HCH2   0   0.237   1.4654  -0.0552  -2.0054
 M28  H72   H  HCH2   0   0.237   2.9860  -0.9250  -1.9593
 M28  H81   H  HCH2   0   0.232   1.7148  -3.0992  -1.8147
 M28  H82   H  HCH2   0   0.233   0.2154  -2.2221  -1.8969

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    1.765  0.020  1.765
 M28  C1  C2    aromatic  1.387  0.020  1.387
 M28  C1  C6    aromatic  1.390  0.020  1.390
 M28  C2  C3    aromatic  1.386  0.020  1.386
 M28  C2  H2    single    0.930  0.020  1.080
 M28  C3  C4    aromatic  1.393  0.020  1.393
 M28  C3  H3    single    0.930  0.020  1.080
 M28  C4  C5    aromatic  1.396  0.020  1.396
 M28  C4  C7    single    1.500  0.020  1.500
 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    1.457  0.020  1.457
 M28  S   O2    double    1.458  0.020  1.458
 M28  S   N3    single    1.655  0.020  1.655
 M28  N3  HN31  single    0.890  0.020  1.040
 M28  N3  HN32  single    0.890  0.020  1.040
 M28  C7  C8    single    1.527  0.020  1.527
 M28  C7  H71   single    0.970  0.020  1.090
 M28  C7  H72   single    0.970  0.020  1.090
 M28  C8  C9    single    1.541  0.020  1.541
 M28  C8  H81   single    0.970  0.020  1.090
 M28  C8  H82   single    0.970  0.020  1.090
 M28  C9  O4    deloc     1.246  0.020  1.246
 M28  C9  O5    deloc     1.248  0.020  1.248

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    119.00  3.000
 M28  C6    C1  C2    120.99  3.000
 M28  S     C1  C2    120.00  3.000
 M28  H2    C2  C3    119.93  3.000
 M28  H2    C2  C1    121.02  3.000
 M28  C3    C2  C1    119.04  3.000
 M28  H3    C3  C4    119.63  3.000
 M28  H3    C3  C2    119.10  3.000
 M28  C4    C3  C2    121.27  3.000
 M28  C7    C4  C5    120.61  3.000
 M28  C7    C4  C3    120.99  3.000
 M28  C5    C4  C3    118.36  3.000
 M28  H5    C5  C6    119.15  3.000
 M28  H5    C5  C4    119.58  3.000
 M28  C6    C5  C4    121.27  3.000
 M28  H6    C6  C5    119.91  3.000
 M28  H6    C6  C1    121.02  3.000
 M28  C5    C6  C1    119.07  3.000
 M28  N3    S   O2    112.76  3.000
 M28  N3    S   O1    105.64  3.000
 M28  O2    S   O1    118.16  3.000
 M28  N3    S   C1    101.17  3.000
 M28  O2    S   C1    108.06  3.000
 M28  O1    S   C1    109.72  3.000
 M28  HN32  N3  HN31  109.81  3.000
 M28  HN32  N3  S     112.41  3.000
 M28  HN31  N3  S     111.18  3.000
 M28  H72   C7  H71   106.78  3.000
 M28  H72   C7  C8    109.69  3.000
 M28  H71   C7  C8    109.73  3.000
 M28  H72   C7  C4    109.53  3.000
 M28  H71   C7  C4    109.76  3.000
 M28  C8    C7  C4    111.26  3.000
 M28  H82   C8  H81   105.08  3.000
 M28  H82   C8  C9    108.31  3.000
 M28  H81   C8  C9    108.56  3.000
 M28  H82   C8  C7    109.58  3.000
 M28  H81   C8  C7    109.70  3.000
 M28  C9    C8  C7    115.13  3.000
 M28  O5    C9  O4    126.57  3.000
 M28  O5    C9  C8    115.65  3.000
 M28  O4    C9  C8    117.78  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  Var_01    O1    S   C1  C2  -146.77  30.0  2
 M28  Var_02    C8    C7  C4  C3   -89.29  30.0  2
 M28  Var_03    C9    C8  C7  C4  -178.72  30.0  3
 M28  Var_04    HN31  N3  S   C1   164.28  30.0  3
 M28  Var_05    O4    C9  C8  C7    -1.86  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

