# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:27:30 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: ethyl 3-(4-sulfamoylphenyl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCc1ccc(cc1)[S](N)(=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
 M29  M29  'ethyl 3-(4-sulfamoylphenyl)propanoate'  ligand  32  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M29
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
 M29  C1    C  CR6   0  -0.222  3.5560  -3.6438   7.7490
 M29  C2    C  CR16  0  -0.222  2.5109  -2.9244   7.1909
 M29  C3    C  CR16  0  -0.292  2.5339  -2.6493   5.8314
 M29  C4    C  CR6   0   0.137  3.5855  -3.0809   5.0288
 M29  C5    C  CR16  0  -0.297  4.6229  -3.8053   5.6163
 M29  C6    C  CR16  0  -0.196  4.6190  -4.0857   6.9704
 M29  S     S  S     0   1.360  3.5887  -3.9611   9.4872
 M29  O1    O  OS    0  -0.669  4.9105  -3.6445  10.0106
 M29  O2    O  OS    0  -0.654  2.4370  -3.3023  10.0897
 M29  N     N  NC2   0  -0.887  3.4787  -5.6080   9.5166
 M29  C7    C  CH2   0  -0.511  3.5901  -2.8061   3.5524
 M29  C8    C  CH2   0  -0.577  2.8060  -3.8770   2.8003
 M29  C9    C  C     0   0.607  2.8090  -3.6670   1.3086
 M29  O3    O  O2    0  -0.458  2.1032  -4.6002   0.6868
 M29  O4    O  O     0  -0.454  3.3789  -2.7693   0.7391
 M29  C10   C  CH2   0  -0.182  2.0225  -4.5461  -0.7470
 M29  C11   C  CH3   0  -0.688  1.1314  -5.6756  -1.2025
 M29  H2    H  HCR6  0   0.281  1.6874  -2.5737   7.7975
 M29  H3    H  HCR6  0   0.264  1.7199  -2.0838   5.3942
 M29  H5    H  HCR6  0   0.265  5.4508  -4.1481   5.0079
 M29  H6    H  HCR6  0   0.283  5.4368  -4.6435   7.4074
 M29  HN1   H  HNC2  0   0.419  3.8055  -5.9884  10.3997
 M29  HN2   H  HNC2  0   0.416  2.5452  -5.9468   9.3081
 M29  H71   H  HCH2  0   0.262  3.1540  -1.8247   3.3580
 M29  H72   H  HCH2  0   0.261  4.6190  -2.7759   3.1906
 M29  H81   H  HCH2  0   0.286  1.7681  -3.9058   3.1445
 M29  H82   H  HCH2  0   0.288  3.2144  -4.8700   3.0105
 M29  H101  H  HCH2  0   0.235  1.6179  -3.5811  -1.0587
 M29  H102  H  HCH2  0   0.235  3.0236  -4.6440  -1.1721
 M29  H111  H  HCH3  0   0.239  1.0692  -5.6625  -2.2903
 M29  H112  H  HCH3  0   0.236  1.5265  -6.6460  -0.9025
 M29  H113  H  HCH3  0   0.236  0.1200  -5.5735  -0.8092

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
 M29  C1   S     single    1.767  0.020  1.767
 M29  C1   C2    aromatic  1.386  0.020  1.386
 M29  C1   C6    aromatic  1.390  0.020  1.390
 M29  C2   C3    aromatic  1.387  0.020  1.387
 M29  C2   H2    single    0.930  0.020  1.080
 M29  C3   C4    aromatic  1.392  0.020  1.392
 M29  C3   H3    single    0.930  0.020  1.080
 M29  C4   C5    aromatic  1.395  0.020  1.395
 M29  C4   C7    single    1.502  0.020  1.502
 M29  C5   C6    aromatic  1.383  0.020  1.383
 M29  C5   H5    single    0.930  0.020  1.080
 M29  C6   H6    single    0.930  0.020  1.080
 M29  S    O1    double    1.456  0.020  1.456
 M29  S    O2    double    1.457  0.020  1.457
 M29  S    N     single    1.651  0.020  1.651
 M29  N    HN1   single    0.890  0.020  1.040
 M29  N    HN2   single    0.890  0.020  1.040
 M29  C7   C8    single    1.526  0.020  1.526
 M29  C7   H71   single    0.970  0.020  1.090
 M29  C7   H72   single    0.970  0.020  1.090
 M29  C8   C9    single    1.506  0.020  1.506
 M29  C8   H81   single    0.970  0.020  1.090
 M29  C8   H82   single    0.970  0.020  1.090
 M29  C9   O3    single    1.325  0.020  1.325
 M29  C9   O4    double    1.206  0.020  1.206
 M29  O3   C10   single    1.437  0.020  1.437
 M29  C10  C11   single    1.509  0.020  1.509
 M29  C10  H101  single    0.970  0.020  1.090
 M29  C10  H102  single    0.970  0.020  1.090
 M29  C11  H111  single    0.970  0.020  1.090
 M29  C11  H112  single    0.970  0.020  1.090
 M29  C11  H113  single    0.970  0.020  1.090

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
 M29  S     C1   C6    118.68  3.000
 M29  C6    C1   C2    121.07  3.000
 M29  S     C1   C2    120.21  3.000
 M29  H2    C2   C3    119.87  3.000
 M29  H2    C2   C1    121.11  3.000
 M29  C3    C2   C1    119.01  3.000
 M29  H3    C3   C4    119.80  3.000
 M29  H3    C3   C2    119.12  3.000
 M29  C4    C3   C2    121.08  3.000
 M29  C7    C4   C5    120.45  3.000
 M29  C7    C4   C3    120.83  3.000
 M29  C5    C4   C3    118.70  3.000
 M29  H5    C5   C6    119.21  3.000
 M29  H5    C5   C4    119.75  3.000
 M29  C6    C5   C4    121.03  3.000
 M29  H6    C6   C5    119.86  3.000
 M29  H6    C6   C1    121.04  3.000
 M29  C5    C6   C1    119.10  3.000
 M29  N     S    O2    113.02  3.000
 M29  N     S    O1    105.72  3.000
 M29  O2    S    O1    118.06  3.000
 M29  N     S    C1    101.27  3.000
 M29  O2    S    C1    108.11  3.000
 M29  O1    S    C1    109.34  3.000
 M29  HN2   N    HN1   110.46  3.000
 M29  HN2   N    S     113.00  3.000
 M29  HN1   N    S     111.57  3.000
 M29  H72   C7   H71   107.04  3.000
 M29  H72   C7   C8    109.92  3.000
 M29  H71   C7   C8    109.76  3.000
 M29  H72   C7   C4    109.51  3.000
 M29  H71   C7   C4    109.78  3.000
 M29  C8    C7   C4    110.77  3.000
 M29  H82   C8   H81   105.66  3.000
 M29  H82   C8   C9    108.43  3.000
 M29  H81   C8   C9    108.49  3.000
 M29  H82   C8   C7    110.51  3.000
 M29  H81   C8   C7    110.55  3.000
 M29  C9    C8   C7    112.91  3.000
 M29  O4    C9   O3    123.66  3.000
 M29  O4    C9   C8    124.91  3.000
 M29  O3    C9   C8    111.43  3.000
 M29  C10   O3   C9    118.13  3.000
 M29  H102  C10  H101  107.93  3.000
 M29  H102  C10  C11   110.90  3.000
 M29  H101  C10  C11   110.89  3.000
 M29  H102  C10  O3    109.49  3.000
 M29  H101  C10  O3    109.81  3.000
 M29  C11   C10  O3    107.82  3.000
 M29  H113  C11  H112  108.69  3.000
 M29  H113  C11  H111  107.83  3.000
 M29  H112  C11  H111  107.83  3.000
 M29  H113  C11  C10   111.65  3.000
 M29  H112  C11  C10   111.67  3.000
 M29  H111  C11  C10   109.03  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
 M29  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 M29  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 M29  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 M29  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 M29  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 M29  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 M29  CONST_07  C7    C4   C3   C2   180.00   0.0  0
 M29  CONST_08  S     C1   C2   C3   180.00   0.0  0
 M29  CONST_09  S     C1   C6   C5   180.00   0.0  0
 M29  CONST_10  C7    C4   C5   C6   180.00   0.0  0
 M29  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 M29  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 M29  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 M29  CONST_14  H2    C2   C3   C4   180.00   0.0  0
 M29  Var_01    O1    S    C1   C2  -132.37  30.0  2
 M29  Var_02    C8    C7   C4   C3   -85.13  30.0  2
 M29  Var_03    C9    C8   C7   C4  -178.54  30.0  3
 M29  Var_04    HN1   N    S    C1   159.93  30.0  3
 M29  Var_05    O3    C9   C8   C7  -179.01  30.0  3
 M29  Var_06    C11   C10  O3   C9  -178.00  30.0  3
 M29  Var_07    H111  C11  C10  O3  -179.11  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
 M29  plan-1  C1  0.020
 M29  plan-1  C2  0.020
 M29  plan-1  C3  0.020
 M29  plan-1  C4  0.020
 M29  plan-1  C5  0.020
 M29  plan-1  C6  0.020
 M29  plan-1  S   0.020
 M29  plan-1  C7  0.020
 M29  plan-1  H2  0.020
 M29  plan-1  H3  0.020
 M29  plan-1  H5  0.020
 M29  plan-1  H6  0.020
 M29  plan-2  C8  0.020
 M29  plan-2  C9  0.020
 M29  plan-2  O3  0.020
 M29  plan-2  O4  0.020

