# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:34:08 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-(pentylsulfamoyl)-4-sulfamoyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[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
 IW7  IW7  '2-(pentylsulfamoyl)-4-sulfamoyl-benzoic acid'  ligand  39  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IW7
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
 IW7  O5    O  OS     0  -0.662  -3.6396   2.4816  -1.3212
 IW7  S1    S  S      0   1.367  -3.4276   1.7778  -0.0658
 IW7  O6    O  OS     0  -0.647  -2.9113   2.5279   1.0707
 IW7  N7    N  NC2    0  -0.886  -4.8425   0.9961   0.2604
 IW7  C7    C  CR6    0  -0.205  -2.3412   0.4066  -0.3376
 IW7  C8    C  CR16   0  -0.195  -2.5012  -0.3695  -1.4769
 IW7  C9    C  CR16   0  -0.274  -1.6484  -1.4362  -1.6890
 IW7  C10   C  CR6    0   0.016  -0.6125  -1.7314  -0.8033
 IW7  C17   C  C      0   0.400   0.3079  -2.8983  -1.1643
 IW7  O18   O  O      0  -0.585   1.5338  -2.6608  -1.1644
 IW7  O17   O  OC    -1  -0.553  -0.2622  -3.9475  -1.4765
 IW7  C12   C  CR16   0  -0.228  -1.3423   0.1327   0.5787
 IW7  C11   C  CR6    0  -0.227  -0.4848  -0.9307   0.3342
 IW7  S13   S  S      0   1.372   0.7703  -1.2662   1.5604
 IW7  O15   O  OS     0  -0.659   0.5523  -0.3489   2.6698
 IW7  O14   O  OS     0  -0.658   0.7599  -2.6965   1.8176
 IW7  N16   N  NC1    0  -0.742   2.2140  -0.8999   0.8767
 IW7  C19   C  CH2    0  -0.285   2.4931   0.5013   0.5578
 IW7  C20   C  CH2    0  -0.437   3.9305   0.6251   0.0785
 IW7  C21   C  CH2    0  -0.415   4.2956   2.0569  -0.2878
 IW7  C29   C  CH2    0  -0.419   5.7434   2.1952  -0.7427
 IW7  C30   C  CH3    0  -0.663   6.1117   3.6234  -1.1175
 IW7  H7A   H  HNC2   0   0.418  -4.8593   0.5806   1.1863
 IW7  H7B   H  HNC2   0   0.422  -5.6449   1.6056   0.1307
 IW7  H8    H  HCR6   0   0.293  -3.2868  -0.1597  -2.1908
 IW7  H12   H  HCR6   0   0.303  -1.2345   0.7357   1.4695
 IW7  H9    H  HCR6   0   0.281  -1.7810  -2.0506  -2.5691
 IW7  H16   H  HNC1   0   0.417   2.3060  -1.5157   0.0569
 IW7  H191  H  HCH2   0   0.229   1.8117   0.8857  -0.2117
 IW7  H192  H  HCH2   0   0.253   2.3514   1.1067   1.4528
 IW7  H201  H  HCH2   0   0.229   4.5999   0.2582   0.8617
 IW7  H202  H  HCH2   0   0.225   4.0814  -0.0228  -0.7909
 IW7  H211  H  HCH2   0   0.215   3.6297   2.4153  -1.0802
 IW7  H212  H  HCH2   0   0.214   4.1232   2.7113   0.5733
 IW7  H291  H  HCH2   0   0.213   6.4059   1.8411   0.0531
 IW7  H292  H  HCH2   0   0.213   5.9182   1.5343  -1.5970
 IW7  H301  H  HCH3   0   0.227   7.1500   3.6961  -1.4429
 IW7  H302  H  HCH3   0   0.217   5.4837   3.9923  -1.9306
 IW7  H303  H  HCH3   0   0.217   5.9827   4.2996  -0.2706

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
 IW7  O5   S1    double    1.455  0.020  1.455
 IW7  S1   O6    double    1.456  0.020  1.456
 IW7  S1   N7    single    1.649  0.020  1.649
 IW7  S1   C7    single    1.770  0.020  1.770
 IW7  C7   C8    aromatic  1.388  0.020  1.388
 IW7  C7   C12   aromatic  1.383  0.020  1.383
 IW7  C8   C9    aromatic  1.382  0.020  1.382
 IW7  C9   C10   aromatic  1.395  0.020  1.395
 IW7  C10  C17   single    1.529  0.020  1.529
 IW7  C10  C11   aromatic  1.397  0.020  1.397
 IW7  C17  O18   deloc     1.249  0.020  1.249
 IW7  C17  O17   deloc     1.234  0.020  1.234
 IW7  C12  C11   aromatic  1.388  0.020  1.388
 IW7  C11  S13   single    1.786  0.020  1.786
 IW7  S13  O15   double    1.456  0.020  1.456
 IW7  S13  O14   double    1.453  0.020  1.453
 IW7  S13  N16   single    1.639  0.020  1.639
 IW7  N16  C19   single    1.464  0.020  1.464
 IW7  C19  C20   single    1.520  0.020  1.520
 IW7  C20  C21   single    1.522  0.020  1.522
 IW7  C21  C29   single    1.524  0.020  1.524
 IW7  C29  C30   single    1.522  0.020  1.522
 IW7  N7   H7A   single    0.890  0.020  1.040
 IW7  N7   H7B   single    0.890  0.020  1.040
 IW7  C8   H8    single    0.930  0.020  1.080
 IW7  C12  H12   single    0.930  0.020  1.080
 IW7  C9   H9    single    0.930  0.020  1.080
 IW7  N16  H16   single    0.890  0.020  1.040
 IW7  C19  H191  single    0.970  0.020  1.090
 IW7  C19  H192  single    0.970  0.020  1.090
 IW7  C20  H201  single    0.970  0.020  1.090
 IW7  C20  H202  single    0.970  0.020  1.090
 IW7  C21  H211  single    0.970  0.020  1.090
 IW7  C21  H212  single    0.970  0.020  1.090
 IW7  C29  H291  single    0.970  0.020  1.090
 IW7  C29  H292  single    0.970  0.020  1.090
 IW7  C30  H301  single    0.970  0.020  1.090
 IW7  C30  H302  single    0.970  0.020  1.090
 IW7  C30  H303  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
 IW7  C7    S1   N7    100.94  3.000
 IW7  C7    S1   O6    107.53  3.000
 IW7  N7    S1   O6    113.20  3.000
 IW7  C7    S1   O5    109.37  3.000
 IW7  N7    S1   O5    105.96  3.000
 IW7  O6    S1   O5    118.42  3.000
 IW7  H7B   N7   H7A   110.43  3.000
 IW7  H7B   N7   S1    111.60  3.000
 IW7  H7A   N7   S1    112.87  3.000
 IW7  C12   C7   C8    121.09  3.000
 IW7  C12   C7   S1    119.67  3.000
 IW7  C8    C7   S1    119.24  3.000
 IW7  H8    C8   C9    119.76  3.000
 IW7  H8    C8   C7    121.13  3.000
 IW7  C9    C8   C7    119.11  3.000
 IW7  H9    C9   C10   119.19  3.000
 IW7  H9    C9   C8    119.19  3.000
 IW7  C10   C9   C8    121.62  3.000
 IW7  C11   C10  C17   125.07  3.000
 IW7  C11   C10  C9    117.63  3.000
 IW7  C17   C10  C9    117.29  3.000
 IW7  O17   C17  O18   127.96  3.000
 IW7  O17   C17  C10   115.49  3.000
 IW7  O18   C17  C10   116.46  3.000
 IW7  H12   C12  C11   120.72  3.000
 IW7  H12   C12  C7    120.50  3.000
 IW7  C11   C12  C7    118.78  3.000
 IW7  S13   C11  C12   117.20  3.000
 IW7  S13   C11  C10   121.03  3.000
 IW7  C12   C11  C10   121.75  3.000
 IW7  N16   S13  O14   107.46  3.000
 IW7  N16   S13  O15   108.00  3.000
 IW7  O14   S13  O15   118.96  3.000
 IW7  N16   S13  C11   106.89  3.000
 IW7  O14   S13  C11   107.53  3.000
 IW7  O15   S13  C11   107.43  3.000
 IW7  H16   N16  C19   112.46  3.000
 IW7  H16   N16  S13   106.10  3.000
 IW7  C19   N16  S13   118.22  3.000
 IW7  H192  C19  H191  107.50  3.000
 IW7  H192  C19  C20   109.67  3.000
 IW7  H191  C19  C20   109.72  3.000
 IW7  H192  C19  N16   109.15  3.000
 IW7  H191  C19  N16   111.69  3.000
 IW7  C20   C19  N16   109.08  3.000
 IW7  H202  C20  H201  106.61  3.000
 IW7  H202  C20  C21   109.42  3.000
 IW7  H201  C20  C21   109.94  3.000
 IW7  H202  C20  C19   109.42  3.000
 IW7  H201  C20  C19   109.01  3.000
 IW7  C21   C20  C19   112.28  3.000
 IW7  H212  C21  H211  106.11  3.000
 IW7  H212  C21  C29   109.27  3.000
 IW7  H211  C21  C29   109.38  3.000
 IW7  H212  C21  C20   109.58  3.000
 IW7  H211  C21  C20   109.64  3.000
 IW7  C29   C21  C20   112.65  3.000
 IW7  H292  C29  H291  106.00  3.000
 IW7  H292  C29  C30   109.63  3.000
 IW7  H291  C29  C30   109.65  3.000
 IW7  H292  C29  C21   109.27  3.000
 IW7  H291  C29  C21   109.19  3.000
 IW7  C30   C29  C21   112.87  3.000
 IW7  H303  C30  H302  107.49  3.000
 IW7  H303  C30  H301  107.62  3.000
 IW7  H302  C30  H301  107.64  3.000
 IW7  H303  C30  C29   111.21  3.000
 IW7  H302  C30  C29   111.19  3.000
 IW7  H301  C30  C29   111.50  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
 IW7  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 IW7  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 IW7  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 IW7  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 IW7  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 IW7  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 IW7  CONST_07  C9    C8   C7   S1    180.00   0.0  0
 IW7  CONST_08  C11   C12  C7   S1    180.00   0.0  0
 IW7  CONST_09  S13   C11  C12  C7    180.00   0.0  0
 IW7  CONST_10  C17   C10  C9   C8    180.00   0.0  0
 IW7  CONST_11  S13   C11  C10  C9    180.00   0.0  0
 IW7  CONST_12  C12   C11  C10  C17   180.00   0.0  0
 IW7  CONST_13  H9    C9   C8   C7    180.00   0.0  0
 IW7  CONST_14  H12   C12  C7   C8    180.00   0.0  0
 IW7  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 IW7  Var_01    C8    C7   S1   O5    -41.49  30.0  2
 IW7  Var_02    O18   C17  C10  C9    127.53  30.0  2
 IW7  Var_03    O15   S13  C11  C10  -174.33  30.0  2
 IW7  Var_04    C19   N16  S13  C11    66.76  30.0  3
 IW7  Var_05    H7A   N7   S1   C7     74.57  30.0  3
 IW7  Var_06    C20   C19  N16  S13   173.91  30.0  3
 IW7  Var_07    C21   C20  C19  N16   179.43  30.0  3
 IW7  Var_08    C29   C21  C20  C19   178.84  30.0  3
 IW7  Var_09    C30   C29  C21  C20   179.68  30.0  3
 IW7  Var_10    H301  C30  C29  C21  -179.79  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
 IW7  plan-1  S1   0.020
 IW7  plan-1  C7   0.020
 IW7  plan-1  C8   0.020
 IW7  plan-1  C9   0.020
 IW7  plan-1  C10  0.020
 IW7  plan-1  C17  0.020
 IW7  plan-1  C12  0.020
 IW7  plan-1  C11  0.020
 IW7  plan-1  S13  0.020
 IW7  plan-1  H8   0.020
 IW7  plan-1  H12  0.020
 IW7  plan-1  H9   0.020
 IW7  plan-2  C10  0.020
 IW7  plan-2  C17  0.020
 IW7  plan-2  O18  0.020
 IW7  plan-2  O17  0.020

