# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:47:35 2021
#   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  33  20  .  2021-08-10  2022-11-17
;
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  -0.819  100.3860  246.8916  6.4626
 GA6  C    C  CH3   0  -0.795  102.2609  247.5172  4.5466
 GA6  O    O  O     0  -0.438   95.5469  255.7052  5.5483
 GA6  C1   C  CR6   0   0.264   99.4566  247.9285  6.2001
 GA6  C10  C  CR16  0  -0.269   94.7520  253.0636  4.9404
 GA6  C11  C  CR6   0  -0.061   96.0007  253.3720  5.4753
 GA6  C12  C  C     0   0.536   96.3148  254.7964  5.7548
 GA6  C13  C  CR16  0  -0.332   96.9190  252.3552  5.7215
 GA6  C2   C  CR16  0  -0.270   98.6292  247.8634  5.0838
 GA6  C3   C  CR16  0  -0.309   97.6977  248.8602  4.8473
 GA6  C4   C  CR16  0  -0.240   99.3421  249.0033  7.0757
 GA6  C5   C  CR16  0  -0.312   98.4239  250.0067  6.8193
 GA6  C6   C  CR6   0   0.091   97.5857  249.9547  5.7045
 GA6  C7   C  CR6   0   0.115   96.6058  251.0266  5.4425
 GA6  C8   C  CR16  0  -0.300   95.3495  250.7360  4.9092
 GA6  C9   C  CR16  0  -0.226   94.4327  251.7458  4.6597
 GA6  O1   O  OH1   0  -0.593   97.5290  254.9715  6.2558
 GA6  O2   O  OS    0  -0.653  102.3322  248.3850  7.0234
 GA6  O3   O  OS    0  -0.663  102.6780  245.9311  6.6063
 GA6  S    S  S     0   1.317  102.0166  247.1812  6.2746
 GA6  H1   H  HCH3  0   0.311  103.3188  247.7237  4.3938
 GA6  H    H  HCH3  0   0.297  101.9631  246.6453  3.9691
 GA6  H2   H  HCH3  0   0.292  101.6713  248.3839  4.2549
 GA6  H10  H  HCR6  0   0.268   94.0340  253.8483  4.7453
 GA6  H12  H  HCR6  0   0.269   97.8979  252.5931  6.1156
 GA6  H4   H  HCR6  0   0.274   98.7164  247.0330  4.3941
 GA6  H5   H  HCR6  0   0.264   97.0740  248.7947  3.9648
 GA6  H6   H  HCR6  0   0.271   99.9521  249.0461  7.9664
 GA6  H7   H  HCR6  0   0.263   98.3384  250.8264  7.5213
 GA6  H8   H  HCR6  0   0.267   95.0753  249.7090  4.7039
 GA6  H9   H  HCR6  0   0.268   93.4623  251.4998  4.2502
 GA6  H11  H  HOH1  0   0.489   97.6913  255.9141  6.4094
 GA6  H3   H  HNC1  0   0.422  100.1272  245.9892  6.0755

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    1.417  0.020  1.417
 GA6  N    S    single    1.667  0.020  1.667
 GA6  C    S    single    1.777  0.020  1.777
 GA6  O    C12  double    1.208  0.020  1.208
 GA6  C1   C2   aromatic  1.391  0.020  1.391
 GA6  C1   C4   aromatic  1.391  0.020  1.391
 GA6  C10  C11  aromatic  1.393  0.020  1.393
 GA6  C10  C9   aromatic  1.385  0.020  1.385
 GA6  C11  C12  single    1.485  0.020  1.485
 GA6  C11  C13  aromatic  1.392  0.020  1.392
 GA6  C12  O1   single    1.325  0.020  1.325
 GA6  C13  C7   aromatic  1.393  0.020  1.393
 GA6  C2   C3   aromatic  1.385  0.020  1.385
 GA6  C3   C6   aromatic  1.395  0.020  1.395
 GA6  C4   C5   aromatic  1.384  0.020  1.384
 GA6  C5   C6   aromatic  1.396  0.020  1.396
 GA6  C6   C7   single    1.476  0.020  1.476
 GA6  C7   C8   aromatic  1.395  0.020  1.395
 GA6  C8   C9   aromatic  1.387  0.020  1.387
 GA6  O2   S    double    1.452  0.020  1.452
 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
 GA6  O1   H11  single    0.850  0.020  0.980

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    111.15  3.000
 GA6  H3   N    C1   114.36  3.000
 GA6  S    N    C1   119.58  3.000
 GA6  H2   C    H    110.36  3.000
 GA6  H2   C    H1   109.75  3.000
 GA6  H    C    H1   110.10  3.000
 GA6  H2   C    S    109.68  3.000
 GA6  H    C    S    109.09  3.000
 GA6  H1   C    S    107.81  3.000
 GA6  C4   C1   C2   119.49  3.000
 GA6  C4   C1   N    120.19  3.000
 GA6  C2   C1   N    120.30  3.000
 GA6  H10  C10  C9   120.05  3.000
 GA6  H10  C10  C11  120.26  3.000
 GA6  C9   C10  C11  119.69  3.000
 GA6  C13  C11  C12  121.85  3.000
 GA6  C13  C11  C10  119.84  3.000
 GA6  C12  C11  C10  118.31  3.000
 GA6  O1   C12  C11  113.06  3.000
 GA6  O1   C12  O    123.22  3.000
 GA6  C11  C12  O    123.72  3.000
 GA6  H12  C13  C7   119.08  3.000
 GA6  H12  C13  C11  120.05  3.000
 GA6  C7   C13  C11  120.85  3.000
 GA6  H4   C2   C3   119.83  3.000
 GA6  H4   C2   C1   119.94  3.000
 GA6  C3   C2   C1   120.24  3.000
 GA6  H5   C3   C6   120.15  3.000
 GA6  H5   C3   C2   118.90  3.000
 GA6  C6   C3   C2   120.93  3.000
 GA6  H6   C4   C5   119.91  3.000
 GA6  H6   C4   C1   120.20  3.000
 GA6  C5   C4   C1   119.88  3.000
 GA6  H7   C5   C6   119.92  3.000
 GA6  H7   C5   C4   118.76  3.000
 GA6  C6   C5   C4   121.29  3.000
 GA6  C7   C6   C5   120.90  3.000
 GA6  C7   C6   C3   120.94  3.000
 GA6  C5   C6   C3   118.16  3.000
 GA6  C8   C7   C6   120.96  3.000
 GA6  C8   C7   C13  118.52  3.000
 GA6  C6   C7   C13  120.52  3.000
 GA6  H8   C8   C9   119.29  3.000
 GA6  H8   C8   C7   119.88  3.000
 GA6  C9   C8   C7   120.82  3.000
 GA6  H9   C9   C8   119.71  3.000
 GA6  H9   C9   C10  120.01  3.000
 GA6  C8   C9   C10  120.27  3.000
 GA6  H11  O1   C12  110.00  3.000
 GA6  O3   S    O2   119.78  3.000
 GA6  O3   S    C    108.79  3.000
 GA6  O2   S    C    108.34  3.000
 GA6  O3   S    N    105.67  3.000
 GA6  O2   S    N    107.37  3.000
 GA6  C    S    N    106.08  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  CONST_36  H11  O1   C12  C11  180.00   0.0  0
 GA6  Var_01    C10  C11  C12  O      0.21  30.0  2
 GA6  Var_02    C1   N    S    C    -64.10  30.0  1
 GA6  Var_03    H1   C    S    N    179.29  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
 GA6  plan-4  H11  0.020

