# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:13:13 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-[4-(methylsulfonylamino)phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(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
 GA6  GA6  '3-[4-(methylsulfonylamino)phenyl]benzoic acid'  ligand  32  20  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GA6
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
 GA6  N    N  NC1    0  -0.818   3.5780  -0.0289  -0.8043
 GA6  C    C  CH3    0  -0.795   4.5772   0.8109   1.6207
 GA6  O    O  O      0  -0.591  -4.7880  -1.9440  -1.4956
 GA6  C1   C  CR6    0   0.255   2.1957   0.1611  -0.5461
 GA6  C10  C  CR16   0  -0.304  -4.7407   1.0722   0.5194
 GA6  C11  C  CR6    0  -0.080  -4.2919  -0.0135  -0.2278
 GA6  C12  C  C      0   0.400  -5.2769  -1.0049  -0.8388
 GA6  C13  C  CR16   0  -0.362  -2.9237  -0.1751  -0.4155
 GA6  C2   C  CR16   0  -0.264   1.6610   1.4426  -0.4705
 GA6  C3   C  CR16   0  -0.314   0.3036   1.6213  -0.2602
 GA6  C4   C  CR16   0  -0.237   1.3577  -0.9384  -0.3986
 GA6  C5   C  CR16   0  -0.318   0.0059  -0.7499  -0.1667
 GA6  C6   C  CR6    0   0.095  -0.5500   0.5292  -0.0983
 GA6  C7   C  CR6    0   0.113  -1.9979   0.7188   0.1226
 GA6  C8   C  CR16   0  -0.321  -2.4725   1.7981   0.8698
 GA6  C9   C  CR16   0  -0.229  -3.8347   1.9707   1.0648
 GA6  O1   O  OC    -1  -0.593  -6.4853  -0.7897  -0.6275
 GA6  O2   O  OS     0  -0.655   3.9784  -1.6776   1.0518
 GA6  O3   O  OS     0  -0.664   5.9087  -0.6096  -0.1537
 GA6  S    S  S      0   1.317   4.5828  -0.5110   0.4322
 GA6  H1   H  HCH3   0   0.292   3.5609   0.9813   1.9694
 GA6  H    H  HCH3   0   0.310   5.2065   0.5092   2.4565
 GA6  H2   H  HCH3   0   0.296   4.9766   1.7107   1.1588
 GA6  H10  H  HCR6   0   0.245  -5.8021   1.2132   0.6737
 GA6  H12  H  HCR6   0   0.242  -2.5813  -1.0112  -1.0121
 GA6  H4   H  HCR6   0   0.271   2.3051   2.3057  -0.5887
 GA6  H5   H  HCR6   0   0.259  -0.0911   2.6292  -0.2331
 GA6  H6   H  HCR6   0   0.268   1.7558  -1.9405  -0.4747
 GA6  H7   H  HCR6   0   0.260  -0.6250  -1.6195  -0.0336
 GA6  H8   H  HCR6   0   0.251  -1.7776   2.4974   1.3185
 GA6  H9   H  HCR6   0   0.251  -4.1888   2.8098   1.6501
 GA6  H3   H  HNC1   0   0.421   4.0048   0.7039  -1.3626

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
 GA6  N    C1   single    1.419  0.020  1.419
 GA6  N    S    single    1.665  0.020  1.665
 GA6  C    S    single    1.778  0.020  1.778
 GA6  O    C12  deloc     1.246  0.020  1.246
 GA6  C1   C2   aromatic  1.391  0.020  1.391
 GA6  C1   C4   aromatic  1.390  0.020  1.390
 GA6  C10  C11  aromatic  1.392  0.020  1.392
 GA6  C10  C9   aromatic  1.388  0.020  1.388
 GA6  C11  C12  single    1.525  0.020  1.525
 GA6  C11  C13  aromatic  1.390  0.020  1.390
 GA6  C12  O1   deloc     1.245  0.020  1.245
 GA6  C13  C7   aromatic  1.395  0.020  1.395
 GA6  C2   C3   aromatic  1.385  0.020  1.385
 GA6  C3   C6   aromatic  1.396  0.020  1.396
 GA6  C4   C5   aromatic  1.384  0.020  1.384
 GA6  C5   C6   aromatic  1.396  0.020  1.396
 GA6  C6   C7   single    1.477  0.020  1.477
 GA6  C7   C8   aromatic  1.396  0.020  1.396
 GA6  C8   C9   aromatic  1.387  0.020  1.387
 GA6  O2   S    double    1.453  0.020  1.453
 GA6  O3   S    double    1.453  0.020  1.453
 GA6  N    H3   single    0.890  0.020  1.040
 GA6  C    H1   single    0.970  0.020  1.090
 GA6  C    H    single    0.970  0.020  1.090
 GA6  C    H2   single    0.970  0.020  1.090
 GA6  C10  H10  single    0.930  0.020  1.080
 GA6  C13  H12  single    0.930  0.020  1.080
 GA6  C2   H4   single    0.930  0.020  1.080
 GA6  C3   H5   single    0.930  0.020  1.080
 GA6  C4   H6   single    0.930  0.020  1.080
 GA6  C5   H7   single    0.930  0.020  1.080
 GA6  C8   H8   single    0.930  0.020  1.080
 GA6  C9   H9   single    0.930  0.020  1.080

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
 GA6  H3   N    S    111.33  3.000
 GA6  H3   N    C1   114.39  3.000
 GA6  S    N    C1   119.45  3.000
 GA6  H2   C    H    110.07  3.000
 GA6  H2   C    H1   110.46  3.000
 GA6  H    C    H1   109.71  3.000
 GA6  H2   C    S    109.28  3.000
 GA6  H    C    S    107.78  3.000
 GA6  H1   C    S    109.49  3.000
 GA6  C4   C1   C2   119.42  3.000
 GA6  C4   C1   N    120.04  3.000
 GA6  C2   C1   N    120.52  3.000
 GA6  H10  C10  C9   120.01  3.000
 GA6  H10  C10  C11  119.64  3.000
 GA6  C9   C10  C11  120.35  3.000
 GA6  C13  C11  C12  120.39  3.000
 GA6  C13  C11  C10  118.71  3.000
 GA6  C12  C11  C10  120.91  3.000
 GA6  O1   C12  C11  116.50  3.000
 GA6  O1   C12  O    126.90  3.000
 GA6  C11  C12  O    116.60  3.000
 GA6  H12  C13  C7   119.84  3.000
 GA6  H12  C13  C11  118.38  3.000
 GA6  C7   C13  C11  121.77  3.000
 GA6  H4   C2   C3   119.76  3.000
 GA6  H4   C2   C1   119.97  3.000
 GA6  C3   C2   C1   120.26  3.000
 GA6  H5   C3   C6   120.17  3.000
 GA6  H5   C3   C2   118.76  3.000
 GA6  C6   C3   C2   121.07  3.000
 GA6  H6   C4   C5   119.84  3.000
 GA6  H6   C4   C1   120.24  3.000
 GA6  C5   C4   C1   119.91  3.000
 GA6  H7   C5   C6   119.85  3.000
 GA6  H7   C5   C4   118.70  3.000
 GA6  C6   C5   C4   121.45  3.000
 GA6  C7   C6   C5   121.01  3.000
 GA6  C7   C6   C3   121.10  3.000
 GA6  C5   C6   C3   117.88  3.000
 GA6  C8   C7   C6   120.84  3.000
 GA6  C8   C7   C13  118.45  3.000
 GA6  C6   C7   C13  120.71  3.000
 GA6  H8   C8   C9   119.45  3.000
 GA6  H8   C8   C7   120.18  3.000
 GA6  C9   C8   C7   120.36  3.000
 GA6  H9   C9   C8   119.58  3.000
 GA6  H9   C9   C10  120.05  3.000
 GA6  C8   C9   C10  120.36  3.000
 GA6  O3   S    O2   119.82  3.000
 GA6  O3   S    C    108.84  3.000
 GA6  O2   S    C    108.11  3.000
 GA6  O3   S    N    105.72  3.000
 GA6  O2   S    N    107.35  3.000
 GA6  C    S    N    106.22  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
 GA6  CONST_01  C6   C3   C2   C1     0.00   0.0  0
 GA6  CONST_02  C6   C5   C4   C1     0.00   0.0  0
 GA6  CONST_03  C7   C13  C11  C10    0.00   0.0  0
 GA6  CONST_04  C7   C8   C9   C10    0.00   0.0  0
 GA6  CONST_05  C8   C9   C10  C11    0.00   0.0  0
 GA6  CONST_06  C6   C7   C13  C11  180.00   0.0  0
 GA6  CONST_07  C8   C7   C13  C11    0.00   0.0  0
 GA6  CONST_08  C9   C10  C11  C13    0.00   0.0  0
 GA6  CONST_11  C9   C8   C7   C13    0.00   0.0  0
 GA6  CONST_12  C5   C4   C1   C2     0.00   0.0  0
 GA6  CONST_13  C5   C6   C3   C2     0.00   0.0  0
 GA6  CONST_14  C7   C6   C3   C2   180.00   0.0  0
 GA6  CONST_15  C4   C1   C2   C3     0.00   0.0  0
 GA6  CONST_16  C4   C5   C6   C3     0.00   0.0  0
 GA6  CONST_18  C7   C6   C5   C4   180.00   0.0  0
 GA6  CONST_20  C9   C8   C7   C6   180.00   0.0  0
 GA6  CONST_21  C3   C2   C1   N    180.00   0.0  0
 GA6  CONST_22  C5   C4   C1   N    180.00   0.0  0
 GA6  CONST_23  C9   C10  C11  C12  180.00   0.0  0
 GA6  CONST_24  C7   C13  C11  C12  180.00   0.0  0
 GA6  CONST_25  H5   C3   C2   C1   180.00   0.0  0
 GA6  CONST_26  H7   C5   C4   C1   180.00   0.0  0
 GA6  CONST_27  H12  C13  C11  C10  180.00   0.0  0
 GA6  CONST_28  H8   C8   C9   C10  180.00   0.0  0
 GA6  CONST_29  H9   C9   C10  C11  180.00   0.0  0
 GA6  CONST_30  H10  C10  C11  C13  180.00   0.0  0
 GA6  CONST_31  H6   C4   C1   C2   180.00   0.0  0
 GA6  CONST_32  H4   C2   C1   C4   180.00   0.0  0
 GA6  Var_01    C10  C11  C12  O    179.77  30.0  2
 GA6  Var_02    C1   N    S    C    -64.38  30.0  2
 GA6  Var_03    H1   C    S    N     59.13  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
 GA6  plan-1  N    0.020
 GA6  plan-1  C1   0.020
 GA6  plan-1  C2   0.020
 GA6  plan-1  C3   0.020
 GA6  plan-1  C4   0.020
 GA6  plan-1  C5   0.020
 GA6  plan-1  C6   0.020
 GA6  plan-1  C7   0.020
 GA6  plan-1  H4   0.020
 GA6  plan-1  H5   0.020
 GA6  plan-1  H6   0.020
 GA6  plan-1  H7   0.020
 GA6  plan-2  C10  0.020
 GA6  plan-2  C11  0.020
 GA6  plan-2  C12  0.020
 GA6  plan-2  C13  0.020
 GA6  plan-2  C6   0.020
 GA6  plan-2  C7   0.020
 GA6  plan-2  C8   0.020
 GA6  plan-2  C9   0.020
 GA6  plan-2  H10  0.020
 GA6  plan-2  H12  0.020
 GA6  plan-2  H8   0.020
 GA6  plan-2  H9   0.020
 GA6  plan-3  N    0.020
 GA6  plan-3  C1   0.020
 GA6  plan-3  S    0.020
 GA6  plan-3  H3   0.020
 GA6  plan-4  O    0.020
 GA6  plan-4  C11  0.020
 GA6  plan-4  C12  0.020
 GA6  plan-4  O1   0.020

