# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:34:43 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)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
 5O0  5O0  '4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid'  ligand  47  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5O0
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
 5O0  C3   C   CR16  0  -0.262  -5.9811  -1.8791  -1.4626
 5O0  C4   C   CR16  0  -0.279  -4.9023  -1.0530  -1.7399
 5O0  C5   C   CR6   0   0.249  -4.6858   0.1208  -1.0373
 5O0  C1   C   CR16  0  -0.301  -6.6507  -0.3316   0.2793
 5O0  C2   C   CR6   0  -0.030  -6.8375  -1.4948  -0.4425
 5O0  C9   C   CR16  0  -0.232   1.9332   3.0925  -1.0038
 5O0  O5   O   OH1   0  -0.592   6.3078  -1.5706  -2.9349
 5O0  O1   O   OS    0  -0.616   1.1256   0.8850   3.3823
 5O0  O2   O   OS    0  -0.613   3.4322   1.6911   2.8005
 5O0  C13  C   CR16  0  -0.271   3.2324  -0.7946  -0.2923
 5O0  C18  C   CR16  0  -0.279   4.8284  -0.8407   1.5255
 5O0  C17  C   CR16  0  -0.255   5.8389  -1.1089   0.6194
 5O0  C19  C   CR16  0  -0.297   0.2858   1.4660   0.5509
 5O0  O4   O   O     0  -0.435   7.8264  -1.6633  -1.3049
 5O0  O3   O   OC2   0  -0.593   2.5036  -0.4716   1.9518
 5O0  C15  C   CR6   0  -0.081   5.5611  -1.2162  -0.7419
 5O0  C14  C   CR16  0  -0.255   4.2514  -1.0599  -1.1915
 5O0  C8   C   CR16  0  -0.326   0.6517   2.7931  -1.4199
 5O0  C10  C   CR16  0  -0.243   2.4276   2.5861   0.1907
 5O0  C11  C   CR6   0  -0.217   1.5822   1.7844   0.9370
 5O0  C12  C   CR6   0   0.325   3.5331  -0.6896   1.0564
 5O0  C7   C   CR6   0   0.404  -0.1932   1.9788  -0.6536
 5O0  N1   N   NH1   0  -0.781  -3.5978   0.9609  -1.3687
 5O0  O    O   O     0  -0.491  -2.3273   0.2914   0.3848
 5O0  CL   CL  CL    0  -0.133  -8.1989  -2.5007  -0.0592
 5O0  C    C   CR6   0   0.299  -5.5655   0.5054  -0.0097
 5O0  N2   N   NH1   0  -0.791  -1.4656   1.7501  -1.1544
 5O0  H1   H   HCR6  0   0.273  -6.1398  -2.7916  -2.0188
 5O0  H2   H   HCR6  0   0.270  -4.2094  -1.3257  -2.5260
 5O0  H3   H   HCR6  0   0.281  -7.3458  -0.0569   1.0625
 5O0  H4   H   HCR6  0   0.281   2.5578   3.7262  -1.6178
 5O0  H5   H   HOH1  0   0.490   7.0707  -1.7651  -3.4997
 5O0  H6   H   HCR6  0   0.286   2.2129  -0.6812  -0.6374
 5O0  H7   H   HCR6  0   0.288   5.0427  -0.7692   2.5830
 5O0  H8   H   HCR6  0   0.277   6.8512  -1.2343   0.9784
 5O0  H9   H   HCR6  0   0.314  -0.3363   0.8387   1.1680
 5O0  H10  H   HCR6  0   0.278   4.0093  -1.1417  -2.2416
 5O0  H11  H   HCR6  0   0.289   0.2925   3.1982  -2.3583
 5O0  H12  H   HCR6  0   0.291   3.4325   2.8162   0.5130
 5O0  H13  H   HNH1  0   0.410  -3.6104   1.4110  -2.2716
 5O0  H14  H   HNH2  0   0.389  -6.1470   2.0190   1.2043
 5O0  H15  H   HNH2  0   0.384  -4.7944   2.3582   0.2727
 5O0  H16  H   HNH1  0   0.418  -1.6724   2.2303  -2.0176
 5O0  N    N   NH2   0  -0.847  -5.3506   1.6445   0.7154
 5O0  C6   C   C     0   0.728  -2.4492   0.9452  -0.6352
 5O0  S    S   S     0   1.456   2.1883   1.0603   2.4233
 5O0  C16  C   C     0   0.540   6.6859  -1.5050  -1.6673

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
 5O0  CL   C2   single    1.736  0.020  1.736
 5O0  C1   C2   aromatic  1.382  0.020  1.382
 5O0  C1   C    aromatic  1.401  0.020  1.401
 5O0  N    C    single    1.367  0.020  1.367
 5O0  C2   C3   aromatic  1.386  0.020  1.386
 5O0  C    C5   aromatic  1.406  0.020  1.406
 5O0  C3   C4   aromatic  1.387  0.020  1.387
 5O0  C5   C4   aromatic  1.385  0.020  1.385
 5O0  C5   N1   single    1.414  0.020  1.414
 5O0  N1   C6   single    1.363  0.020  1.363
 5O0  C6   N2   single    1.373  0.020  1.373
 5O0  C6   O    double    1.218  0.020  1.218
 5O0  N2   C7   single    1.386  0.020  1.386
 5O0  C7   C8   aromatic  1.402  0.020  1.402
 5O0  C7   C19  aromatic  1.394  0.020  1.394
 5O0  C8   C9   aromatic  1.380  0.020  1.380
 5O0  C19  C11  aromatic  1.390  0.020  1.390
 5O0  C9   C10  aromatic  1.388  0.020  1.388
 5O0  C11  C10  aromatic  1.384  0.020  1.384
 5O0  C11  S    single    1.761  0.020  1.761
 5O0  O1   S    double    1.442  0.020  1.442
 5O0  C18  C17  aromatic  1.383  0.020  1.383
 5O0  C18  C12  aromatic  1.386  0.020  1.386
 5O0  S    O3   single    1.634  0.020  1.634
 5O0  S    O2   double    1.445  0.020  1.445
 5O0  C17  C15  aromatic  1.394  0.020  1.394
 5O0  O3   C12  single    1.382  0.020  1.382
 5O0  C12  C13  aromatic  1.386  0.020  1.386
 5O0  O4   C16  double    1.207  0.020  1.207
 5O0  C15  C16  single    1.485  0.020  1.485
 5O0  C15  C14  aromatic  1.394  0.020  1.394
 5O0  C16  O5   single    1.324  0.020  1.324
 5O0  C13  C14  aromatic  1.385  0.020  1.385
 5O0  C3   H1   single    0.930  0.020  1.080
 5O0  C4   H2   single    0.930  0.020  1.080
 5O0  C1   H3   single    0.930  0.020  1.080
 5O0  C9   H4   single    0.930  0.020  1.080
 5O0  O5   H5   single    0.850  0.020  0.980
 5O0  C13  H6   single    0.930  0.020  1.080
 5O0  C18  H7   single    0.930  0.020  1.080
 5O0  C17  H8   single    0.930  0.020  1.080
 5O0  C19  H9   single    0.930  0.020  1.080
 5O0  C14  H10  single    0.930  0.020  1.080
 5O0  C8   H11  single    0.930  0.020  1.080
 5O0  C10  H12  single    0.930  0.020  1.080
 5O0  N1   H13  single    0.860  0.020  1.020
 5O0  N    H14  single    0.890  0.020  1.040
 5O0  N    H15  single    0.890  0.020  1.040
 5O0  N2   H16  single    0.860  0.020  1.020

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
 5O0  H1   C3   C2   121.48  3.000
 5O0  H1   C3   C4   120.96  3.000
 5O0  C2   C3   C4   117.55  3.000
 5O0  H2   C4   C5   118.79  3.000
 5O0  H2   C4   C3   119.54  3.000
 5O0  C5   C4   C3   121.67  3.000
 5O0  C    C5   N1   119.35  3.000
 5O0  N1   C5   C4   120.33  3.000
 5O0  C    C5   C4   120.31  3.000
 5O0  H3   C1   C    119.68  3.000
 5O0  H3   C1   C2   120.31  3.000
 5O0  C    C1   C2   120.00  3.000
 5O0  CL   C2   C1   118.60  3.000
 5O0  C1   C2   C3   122.30  3.000
 5O0  CL   C2   C3   119.11  3.000
 5O0  H4   C9   C10  119.78  3.000
 5O0  H4   C9   C8   119.50  3.000
 5O0  C10  C9   C8   120.72  3.000
 5O0  H5   O5   C16  110.07  3.000
 5O0  H6   C13  C12  120.45  3.000
 5O0  H6   C13  C14  120.41  3.000
 5O0  C12  C13  C14  119.13  3.000
 5O0  H7   C18  C12  120.60  3.000
 5O0  H7   C18  C17  120.57  3.000
 5O0  C12  C18  C17  118.82  3.000
 5O0  H8   C17  C15  120.13  3.000
 5O0  H8   C17  C18  119.26  3.000
 5O0  C15  C17  C18  120.61  3.000
 5O0  H9   C19  C7   120.70  3.000
 5O0  H9   C19  C11  120.85  3.000
 5O0  C7   C19  C11  118.45  3.000
 5O0  C12  O3   S    118.61  3.000
 5O0  C14  C15  C16  122.18  3.000
 5O0  C14  C15  C17  119.60  3.000
 5O0  C16  C15  C17  118.22  3.000
 5O0  H10  C14  C15  121.03  3.000
 5O0  H10  C14  C13  118.73  3.000
 5O0  C15  C14  C13  120.24  3.000
 5O0  H11  C8   C7   119.41  3.000
 5O0  H11  C8   C9   119.20  3.000
 5O0  C7   C8   C9   121.39  3.000
 5O0  H12  C10  C11  122.07  3.000
 5O0  H12  C10  C9   120.68  3.000
 5O0  C11  C10  C9   117.25  3.000
 5O0  C10  C11  C19  123.57  3.000
 5O0  C10  C11  S    118.90  3.000
 5O0  C19  C11  S    117.48  3.000
 5O0  O3   C12  C18  119.62  3.000
 5O0  O3   C12  C13  118.75  3.000
 5O0  C18  C12  C13  121.60  3.000
 5O0  N2   C7   C8   116.85  3.000
 5O0  C8   C7   C19  118.62  3.000
 5O0  N2   C7   C19  124.53  3.000
 5O0  H13  N1   C6   119.82  3.000
 5O0  H13  N1   C5   117.72  3.000
 5O0  C6   N1   C5   121.03  3.000
 5O0  N    C    C1   120.67  3.000
 5O0  N    C    C5   121.13  3.000
 5O0  C1   C    C5   118.17  3.000
 5O0  H16  N2   C7   114.74  3.000
 5O0  H16  N2   C6   117.11  3.000
 5O0  C7   N2   C6   128.14  3.000
 5O0  H15  N    H14  112.75  3.000
 5O0  H15  N    C    116.35  3.000
 5O0  H14  N    C    116.30  3.000
 5O0  N2   C6   O    124.05  3.000
 5O0  O    C6   N1   122.78  3.000
 5O0  N2   C6   N1   113.17  3.000
 5O0  C11  S    O3   102.03  3.000
 5O0  O3   S    O2   108.58  3.000
 5O0  C11  S    O2   109.71  3.000
 5O0  O2   S    O1   120.92  3.000
 5O0  O3   S    O1   102.72  3.000
 5O0  C11  S    O1   110.96  3.000
 5O0  C15  C16  O4   123.65  3.000
 5O0  C15  C16  O5   112.95  3.000
 5O0  O4   C16  O5   123.40  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
 5O0  CONST_01  C    C1   C2   C3      0.00   0.0  0
 5O0  CONST_02  C    C5   C4   C3      0.00   0.0  0
 5O0  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 5O0  CONST_04  C1   C    C5   C4      0.00   0.0  0
 5O0  CONST_05  C2   C1   C    C5      0.00   0.0  0
 5O0  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 5O0  CONST_07  C19  C7   C8   C9      0.00   0.0  0
 5O0  CONST_08  C19  C11  C10  C9      0.00   0.0  0
 5O0  CONST_09  C17  C18  C12  C13     0.00   0.0  0
 5O0  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 5O0  CONST_11  C14  C15  C17  C18     0.00   0.0  0
 5O0  CONST_12  C14  C13  C12  C18     0.00   0.0  0
 5O0  CONST_13  C12  C18  C17  C15     0.00   0.0  0
 5O0  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 5O0  CONST_15  C11  C19  C7   C8      0.00   0.0  0
 5O0  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 5O0  CONST_17  C7   C8   C9   C10     0.00   0.0  0
 5O0  CONST_18  C7   C19  C11  C10     0.00   0.0  0
 5O0  CONST_19  N1   C5   C4   C3    180.00   0.0  0
 5O0  CONST_20  CL   C2   C3   C4    180.00   0.0  0
 5O0  CONST_21  N    C    C5   C4    180.00   0.0  0
 5O0  CONST_22  N1   C5   C    C1    180.00   0.0  0
 5O0  CONST_23  N    C    C1   C2    180.00   0.0  0
 5O0  CONST_24  N2   C7   C8   C9    180.00   0.0  0
 5O0  CONST_25  S    C11  C10  C9    180.00   0.0  0
 5O0  CONST_26  C7   C19  C11  S     180.00   0.0  0
 5O0  CONST_27  C16  C15  C14  C13   180.00   0.0  0
 5O0  CONST_28  C16  C15  C17  C18   180.00   0.0  0
 5O0  CONST_29  O3   C12  C18  C17   180.00   0.0  0
 5O0  CONST_30  C14  C13  C12  O3    180.00   0.0  0
 5O0  CONST_31  N2   C7   C19  C11   180.00   0.0  0
 5O0  CONST_32  C    C1   C2   CL    180.00   0.0  0
 5O0  CONST_33  H3   C1   C2   C3    180.00   0.0  0
 5O0  CONST_34  H1   C3   C4   C5    180.00   0.0  0
 5O0  CONST_35  H2   C4   C3   C2    180.00   0.0  0
 5O0  CONST_36  H7   C18  C12  C13   180.00   0.0  0
 5O0  CONST_37  H6   C13  C12  C18   180.00   0.0  0
 5O0  CONST_38  H10  C14  C15  C17   180.00   0.0  0
 5O0  CONST_39  H11  C8   C7   C19   180.00   0.0  0
 5O0  CONST_40  H12  C10  C11  C19   180.00   0.0  0
 5O0  CONST_41  H8   C17  C15  C14   180.00   0.0  0
 5O0  CONST_42  H9   C19  C7   C8    180.00   0.0  0
 5O0  CONST_43  H4   C9   C10  C11   180.00   0.0  0
 5O0  CONST_46  C8   C7   N2   C6    180.00   0.0  0
 5O0  CONST_47  C19  C7   N2   C6      0.00   0.0  0
 5O0  CONST_51  H16  N2   C7   C19   180.00   0.0  0
 5O0  CONST_52  O    C6   N1   C5      0.00   0.0  0
 5O0  CONST_53  O    C6   N2   C7      0.00   0.0  0
 5O0  CONST_54  N2   C6   N1   C5    180.00   0.0  0
 5O0  CONST_55  N1   C6   N2   C7    180.00   0.0  0
 5O0  CONST_56  H5   O5   C16  C15   180.00   0.0  0
 5O0  Var_01    C17  C15  C16  O5   -179.32  30.0  3
 5O0  Var_02    C18  C12  O3   S      86.12  30.0  2
 5O0  Var_03    C19  C11  S    O1    -32.91  30.0  2

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
 5O0  plan-1  C3   0.020
 5O0  plan-1  C4   0.020
 5O0  plan-1  C5   0.020
 5O0  plan-1  C1   0.020
 5O0  plan-1  C2   0.020
 5O0  plan-1  N1   0.020
 5O0  plan-1  CL   0.020
 5O0  plan-1  C    0.020
 5O0  plan-1  H1   0.020
 5O0  plan-1  H2   0.020
 5O0  plan-1  H3   0.020
 5O0  plan-1  N    0.020
 5O0  plan-2  O5   0.020
 5O0  plan-2  O4   0.020
 5O0  plan-2  C15  0.020
 5O0  plan-2  H5   0.020
 5O0  plan-2  C16  0.020
 5O0  plan-3  C13  0.020
 5O0  plan-3  C18  0.020
 5O0  plan-3  C17  0.020
 5O0  plan-3  O3   0.020
 5O0  plan-3  C15  0.020
 5O0  plan-3  C14  0.020
 5O0  plan-3  C12  0.020
 5O0  plan-3  H6   0.020
 5O0  plan-3  H7   0.020
 5O0  plan-3  H8   0.020
 5O0  plan-3  H10  0.020
 5O0  plan-3  C16  0.020
 5O0  plan-4  C9   0.020
 5O0  plan-4  C19  0.020
 5O0  plan-4  C8   0.020
 5O0  plan-4  C10  0.020
 5O0  plan-4  C11  0.020
 5O0  plan-4  C7   0.020
 5O0  plan-4  N2   0.020
 5O0  plan-4  H4   0.020
 5O0  plan-4  H9   0.020
 5O0  plan-4  H11  0.020
 5O0  plan-4  H12  0.020
 5O0  plan-4  S    0.020
 5O0  plan-5  C5   0.020
 5O0  plan-5  C7   0.020
 5O0  plan-5  N1   0.020
 5O0  plan-5  O    0.020
 5O0  plan-5  N2   0.020
 5O0  plan-5  H13  0.020
 5O0  plan-5  H16  0.020
 5O0  plan-5  C6   0.020
 5O0  plan-6  C    0.020
 5O0  plan-6  H14  0.020
 5O0  plan-6  H15  0.020
 5O0  plan-6  N    0.020

