# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:28:41 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-(but-2-ynylsulfamoyl)-4-sulfamoyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCN[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
 51J  51J  '2-(but-2-ynylsulfamoyl)-4-sulfamoyl-benzoic acid'  ligand  33  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_51J
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
 51J  O14   O  OS    0  -0.635   1.7532   1.7184  -1.9679
 51J  S13   S  S     0   1.377   1.3058   0.4246  -1.4915
 51J  O15   O  OS    0  -0.636   0.8575  -0.5848  -2.4330
 51J  N16   N  NC1   0  -0.730   2.5338  -0.2391  -0.6289
 51J  C19   C  CH2   0  -0.461   2.3371  -1.5731  -0.0531
 51J  C20   C  CSP   0   0.105   3.5929  -2.0430   0.5134
 51J  C21   C  CSP   0   0.018   4.6259  -2.4214   0.9986
 51J  C29   C  CH3   0  -0.818   5.8750  -2.8769   1.5865
 51J  C11   C  CR6   0  -0.207  -0.0513   0.7121  -0.3597
 51J  C10   C  CR6   0   0.034  -0.0890   1.8319   0.4779
 51J  C9    C  CR16  0  -0.234  -1.2136   2.0495   1.2596
 51J  C17   C  C     0   0.490   1.0725   2.7599   0.6424
 51J  O17   O  OH1   0  -0.567   0.7037   4.0206   0.5793
 51J  O18   O  O     0  -0.422   2.1927   2.3788   0.8665
 51J  C12   C  CR16  0  -0.205  -1.1114  -0.1737  -0.4022
 51J  C7    C  CR6   0  -0.182  -2.2097   0.0513   0.4163
 51J  C8    C  CR16  0  -0.210  -2.2778   1.1577   1.2390
 51J  S1    S  S     0   1.374  -3.5597  -1.1062   0.3614
 51J  O6    O  OS    0  -0.638  -4.7089  -0.4525   0.9653
 51J  O5    O  OS    0  -0.654  -3.6630  -1.6293  -0.9907
 51J  N7    N  NC2   0  -0.886  -2.9618  -2.3272   1.2861
 51J  H16   H  HNC1  0   0.425   2.9343   0.4293   0.0234
 51J  H191  H  HCH2  0   0.278   1.5637  -1.5767   0.7233
 51J  H192  H  HCH2  0   0.300   2.0100  -2.2512  -0.8416
 51J  H291  H  HCH3  0   0.270   5.6888  -3.5033   2.4588
 51J  H292  H  HCH3  0   0.269   6.4586  -3.4578   0.8728
 51J  H293  H  HCH3  0   0.271   6.4826  -2.0309   1.9081
 51J  H12   H  HCR6  0   0.319  -1.0922  -1.0225  -1.0721
 51J  H9    H  HCR6  0   0.301  -1.2662   2.9131   1.9077
 51J  H8    H  HCR6  0   0.304  -3.1412   1.3442   1.8620
 51J  H17   H  HOH1  0   0.500   1.4567   4.6067   0.7571
 51J  H7A   H  HNC2  0   0.423  -3.0798  -2.1748   2.2820
 51J  H7B   H  HNC2  0   0.426  -3.3283  -3.2323   1.0092

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
 51J  O14  S13   double    1.449  0.020  1.449
 51J  S13  O15   double    1.451  0.020  1.451
 51J  S13  N16   single    1.641  0.020  1.641
 51J  S13  C11   single    1.790  0.020  1.790
 51J  N16  C19   single    1.466  0.020  1.466
 51J  C19  C20   single    1.456  0.020  1.456
 51J  C20  C21   triple    1.202  0.020  1.202
 51J  C21  C29   single    1.454  0.020  1.454
 51J  C11  C10   aromatic  1.399  0.020  1.399
 51J  C11  C12   aromatic  1.382  0.020  1.382
 51J  C10  C9    aromatic  1.387  0.020  1.387
 51J  C10  C17   single    1.496  0.020  1.496
 51J  C9   C8    aromatic  1.389  0.020  1.389
 51J  C17  O17   single    1.315  0.020  1.315
 51J  C17  O18   double    1.204  0.020  1.204
 51J  C12  C7    aromatic  1.388  0.020  1.388
 51J  C7   C8    aromatic  1.380  0.020  1.380
 51J  C7   S1    single    1.779  0.020  1.779
 51J  S1   O6    double    1.453  0.020  1.453
 51J  S1   O5    double    1.453  0.020  1.453
 51J  S1   N7    single    1.644  0.020  1.644
 51J  N16  H16   single    0.890  0.020  1.040
 51J  C19  H191  single    0.970  0.020  1.090
 51J  C19  H192  single    0.970  0.020  1.090
 51J  C29  H291  single    0.970  0.020  1.090
 51J  C29  H292  single    0.970  0.020  1.090
 51J  C29  H293  single    0.970  0.020  1.090
 51J  C12  H12   single    0.930  0.020  1.080
 51J  C9   H9    single    0.930  0.020  1.080
 51J  C8   H8    single    0.930  0.020  1.080
 51J  O17  H17   single    0.850  0.020  0.980
 51J  N7   H7A   single    0.890  0.020  1.040
 51J  N7   H7B   single    0.890  0.020  1.040

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
 51J  C11   S13  N16   107.45  3.000
 51J  C11   S13  O15   106.71  3.000
 51J  N16   S13  O15   106.91  3.000
 51J  C11   S13  O14   107.36  3.000
 51J  N16   S13  O14   107.63  3.000
 51J  O15   S13  O14   120.20  3.000
 51J  H16   N16  C19   113.53  3.000
 51J  H16   N16  S13   111.49  3.000
 51J  C19   N16  S13   118.30  3.000
 51J  H192  C19  H191  107.38  3.000
 51J  H192  C19  C20   109.85  3.000
 51J  H191  C19  C20   109.40  3.000
 51J  H192  C19  N16   108.79  3.000
 51J  H191  C19  N16   112.08  3.000
 51J  C20   C19  N16   109.32  3.000
 51J  C21   C20  C19   180.00  3.000
 51J  C29   C21  C20   180.00  3.000
 51J  H293  C29  H292  107.97  3.000
 51J  H293  C29  H291  107.76  3.000
 51J  H292  C29  H291  108.01  3.000
 51J  H293  C29  C21   110.80  3.000
 51J  H292  C29  C21   111.25  3.000
 51J  H291  C29  C21   110.92  3.000
 51J  C12   C11  C10   120.71  3.000
 51J  C12   C11  S13   117.33  3.000
 51J  C10   C11  S13   121.83  3.000
 51J  C17   C10  C9    118.06  3.000
 51J  C17   C10  C11   122.79  3.000
 51J  C9    C10  C11   119.01  3.000
 51J  H9    C9   C8    118.99  3.000
 51J  H9    C9   C10   120.18  3.000
 51J  C8    C9   C10   120.82  3.000
 51J  O18   C17  O17   124.98  3.000
 51J  O18   C17  C10   123.12  3.000
 51J  O17   C17  C10   111.82  3.000
 51J  H17   O17  C17   110.64  3.000
 51J  H12   C12  C7    120.43  3.000
 51J  H12   C12  C11   120.56  3.000
 51J  C7    C12  C11   119.01  3.000
 51J  S1    C7   C8    120.16  3.000
 51J  S1    C7   C12   118.47  3.000
 51J  C8    C7   C12   121.35  3.000
 51J  H8    C8   C7    121.41  3.000
 51J  H8    C8   C9    119.53  3.000
 51J  C7    C8   C9    119.06  3.000
 51J  N7    S1   O5    106.37  3.000
 51J  N7    S1   O6    112.82  3.000
 51J  O5    S1   O6    119.48  3.000
 51J  N7    S1   C7    100.95  3.000
 51J  O5    S1   C7    108.47  3.000
 51J  O6    S1   C7    107.13  3.000
 51J  H7B   N7   H7A   111.09  3.000
 51J  H7B   N7   S1    112.18  3.000
 51J  H7A   N7   S1    113.47  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
 51J  CONST_01  C8    C9   C10  C11     0.00   0.0  0
 51J  CONST_02  C8    C7   C12  C11     0.00   0.0  0
 51J  CONST_03  C7    C12  C11  C10     0.00   0.0  0
 51J  CONST_04  C7    C8   C9   C10     0.00   0.0  0
 51J  CONST_05  C12   C11  C10  C9      0.00   0.0  0
 51J  CONST_06  C12   C7   C8   C9      0.00   0.0  0
 51J  CONST_07  C9    C10  C11  S13   180.00   0.0  0
 51J  CONST_08  C7    C12  C11  S13   180.00   0.0  0
 51J  CONST_09  S1    C7   C12  C11   180.00   0.0  0
 51J  CONST_10  S1    C7   C8   C9    180.00   0.0  0
 51J  CONST_11  C12   C11  C10  C17   180.00   0.0  0
 51J  CONST_12  C8    C9   C10  C17   180.00   0.0  0
 51J  CONST_13  H9    C9   C10  C11   180.00   0.0  0
 51J  CONST_14  H12   C12  C11  C10   180.00   0.0  0
 51J  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 51J  CONST_16  H17   O17  C17  C10   180.00   0.0  0
 51J  Var_01    C10   C11  S13  O14   -34.68  30.0  2
 51J  Var_02    O17   C17  C10  C11   134.28  30.0  2
 51J  Var_03    O6    S1   C7   C12  -162.93  30.0  2
 51J  Var_04    C11   S13  N16  C19    65.67  30.0  1
 51J  Var_05    H7A   N7   S1   C7     82.64  30.0  3
 51J  Var_06    C20   C19  N16  S13   172.59  30.0  3
 51J  Var_07    H291  C29  C21  C20    93.63  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
 51J  plan-1  S13  0.020
 51J  plan-1  C11  0.020
 51J  plan-1  C10  0.020
 51J  plan-1  C9   0.020
 51J  plan-1  C17  0.020
 51J  plan-1  C12  0.020
 51J  plan-1  C7   0.020
 51J  plan-1  C8   0.020
 51J  plan-1  S1   0.020
 51J  plan-1  H12  0.020
 51J  plan-1  H9   0.020
 51J  plan-1  H8   0.020
 51J  plan-2  C10  0.020
 51J  plan-2  C17  0.020
 51J  plan-2  O17  0.020
 51J  plan-2  O18  0.020
 51J  plan-2  H17  0.020

