# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:26:18 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4
#
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
 870  870  N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide  ligand  45  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_870
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
 870  C     C   CR16  0  -0.201   3.8557  -0.6650  -2.1712
 870  C1    C   CR16  0  -0.198   4.4557   0.5599  -1.9348
 870  C2    C   CR6   0  -0.024   4.4348   1.0983  -0.6581
 870  C3    C   CR16  0  -0.186   3.8220   0.4275   0.3850
 870  C4    C   CR6   0  -0.140   3.2311  -0.8036   0.1414
 870  C5    C   CR6   0  -0.010   3.2444  -1.3550  -1.1372
 870  S     S   S     0   1.400   2.4996  -1.6464   1.5216
 870  O1    O   OS    0  -0.619   2.9723  -3.0105   1.5794
 870  O2    O   OS    0  -0.606   2.6128  -0.7856   2.6755
 870  N     N   NC1   0  -0.873   0.8940  -1.7757   1.0927
 870  C6    C   CR5   0   0.751   0.1054  -0.6928   0.8479
 870  N1    N   N     0  -0.478   0.4397   0.5436   0.9294
 870  C7    C   CR56  0   0.225  -0.7136   1.2134   0.5542
 870  C8    C   CR16  0  -0.478  -0.9688   2.5757   0.4695
 870  C9    C   CR6   0   0.406  -2.2542   2.9438   0.0810
 870  C10   C   CR16  0  -0.441  -3.2321   1.9789  -0.2085
 870  C11   C   CR6   0   0.038  -2.9844   0.6108  -0.1289
 870  C12   C   CR56  0   0.262  -1.6963   0.2822   0.2590
 870  O3    O   O     0  -0.447  -1.1471  -0.9586   0.4620
 870  CL2   CL  CL    0  -0.095   5.1744   2.6272  -0.3612
 870  CL1   CL  CL    0  -0.078   2.4935  -2.8615  -1.4893
 870  O4    O   O2    0  -0.475  -2.6564   4.2227  -0.0522
 870  C13   C   CH3   0  -0.439  -1.7314   5.2519   0.2339
 870  C14   C   CR16  0  -0.234  -4.7473  -2.4526  -1.4167
 870  C15   C   CR16  0  -0.334  -6.0400  -2.2378  -0.9711
 870  C19   C   CR6   0   0.329  -6.3524  -1.0834  -0.2423
 870  C16   C   CR16  0  -0.384  -5.3282  -0.1697   0.0245
 870  C17   C   CR6   0   0.101  -4.0287  -0.3887  -0.4242
 870  C18   C   CR16  0  -0.345  -3.7340  -1.5417  -1.1529
 870  H     H   HCR6  0   0.308   3.8652  -1.0831  -3.1680
 870  H1    H   HCR6  0   0.307   4.9327   1.0879  -2.7486
 870  H3    H   HCR6  0   0.314   3.8040   0.8580   1.3755
 870  HN    H   HNC1  0   0.457   0.5362  -2.7091   0.9258
 870  H8    H   HCR6  0   0.288  -0.1923   3.2920   0.6978
 870  H10   H   HCR6  0   0.267  -4.2094   2.3202  -0.5263
 870  H131  H   HCH3  0   0.229  -1.3901   5.2167   1.2719
 870  H132  H   HCH3  0   0.229  -0.8589   5.2109  -0.4239
 870  H133  H   HCH3  0   0.263  -2.2523   6.1916   0.0679
 870  H14   H   HCR6  0   0.255  -4.5260  -3.3467  -1.9858
 870  H15   H   HCR6  0   0.258  -6.8158  -2.9630  -1.1867
 870  H16   H   HCR6  0   0.257  -5.5517   0.7152   0.6097
 870  H18   H   HCR6  0   0.245  -2.7378  -1.7206  -1.5333
 870  HN21  H   HNH2  0   0.380  -8.2284  -1.6438   0.2878
 870  HN22  H   HNH2  0   0.379  -7.7475  -0.1793   0.9226
 870  N2    N   NH2   0  -0.862  -7.6452  -0.8320   0.1620

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
 870  C    C1    aromatic  1.384  0.020  1.384
 870  C    C5    aromatic  1.385  0.020  1.385
 870  C    H     single    0.930  0.020  1.080
 870  C1   C2    aromatic  1.386  0.020  1.386
 870  C1   H1    single    0.930  0.020  1.080
 870  C2   C3    aromatic  1.383  0.020  1.383
 870  C2   CL2   single    1.724  0.020  1.724
 870  C3   C4    aromatic  1.387  0.020  1.387
 870  C3   H3    single    0.930  0.020  1.080
 870  C4   C5    aromatic  1.393  0.020  1.393
 870  C4   S     single    1.775  0.020  1.775
 870  C5   CL1   single    1.720  0.020  1.720
 870  S    O1    double    1.445  0.020  1.445
 870  S    O2    double    1.444  0.020  1.444
 870  S    N     single    1.667  0.020  1.667
 870  N    C6    single    1.362  0.020  1.362
 870  N    HN    single    0.860  0.020  1.020
 870  C6   N1    aromatic  1.283  0.020  1.283
 870  C6   O3    aromatic  1.337  0.020  1.337
 870  N1   C7    aromatic  1.385  0.020  1.385
 870  C7   C8    aromatic  1.389  0.020  1.389
 870  C7   C12   aromatic  1.386  0.020  1.386
 870  C8   C9    aromatic  1.392  0.020  1.392
 870  C8   H8    single    0.930  0.020  1.080
 870  C9   C10   aromatic  1.404  0.020  1.404
 870  C9   O4    single    1.347  0.020  1.347
 870  C10  C11   aromatic  1.393  0.020  1.393
 870  C10  H10   single    0.930  0.020  1.080
 870  C11  C12   aromatic  1.385  0.020  1.385
 870  C11  C17   single    1.475  0.020  1.475
 870  C12  O3    aromatic  1.372  0.020  1.372
 870  O4   C13   single    1.413  0.020  1.413
 870  C13  H131  single    0.970  0.020  1.090
 870  C13  H132  single    0.970  0.020  1.090
 870  C13  H133  single    0.970  0.020  1.090
 870  C14  C15   aromatic  1.384  0.020  1.384
 870  C14  C18   aromatic  1.388  0.020  1.388
 870  C14  H14   single    0.930  0.020  1.080
 870  C15  C19   aromatic  1.400  0.020  1.400
 870  C15  H15   single    0.930  0.020  1.080
 870  C19  C16   aromatic  1.398  0.020  1.398
 870  C19  N2    single    1.378  0.020  1.378
 870  C16  C17   aromatic  1.392  0.020  1.392
 870  C16  H16   single    0.930  0.020  1.080
 870  C17  C18   aromatic  1.395  0.020  1.395
 870  C18  H18   single    0.930  0.020  1.080
 870  N2   HN21  single    0.890  0.020  1.040
 870  N2   HN22  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
 870  H     C    C5    119.97  3.000
 870  H     C    C1    119.73  3.000
 870  C5    C    C1    120.30  3.000
 870  H1    C1   C2    120.70  3.000
 870  H1    C1   C     119.66  3.000
 870  C2    C1   C     119.65  3.000
 870  CL2   C2   C3    119.36  3.000
 870  CL2   C2   C1    119.78  3.000
 870  C3    C2   C1    120.86  3.000
 870  H3    C3   C4    120.51  3.000
 870  H3    C3   C2    120.37  3.000
 870  C4    C3   C2    119.13  3.000
 870  S     C4   C5    122.00  3.000
 870  S     C4   C3    117.42  3.000
 870  C5    C4   C3    120.57  3.000
 870  CL1   C5   C4    122.05  3.000
 870  CL1   C5   C     118.44  3.000
 870  C4    C5   C     119.50  3.000
 870  N     S    O2    109.11  3.000
 870  N     S    O1    104.61  3.000
 870  O2    S    O1    120.35  3.000
 870  N     S    C4    103.52  3.000
 870  O2    S    C4    107.82  3.000
 870  O1    S    C4    110.15  3.000
 870  HN    N    C6    119.89  3.000
 870  HN    N    S     116.99  3.000
 870  C6    N    S     122.85  3.000
 870  O3    C6   N1    116.99  3.000
 870  O3    C6   N     115.86  3.000
 870  N1    C6   N     127.14  3.000
 870  C7    N1   C6    103.39  3.000
 870  C12   C7   C8    121.07  3.000
 870  C12   C7   N1    108.85  3.000
 870  C8    C7   N1    130.07  3.000
 870  H8    C8   C9    123.16  3.000
 870  H8    C8   C7    120.36  3.000
 870  C9    C8   C7    116.49  3.000
 870  O4    C9   C10   115.09  3.000
 870  O4    C9   C8    123.65  3.000
 870  C10   C9   C8    121.26  3.000
 870  H10   C10  C11   119.14  3.000
 870  H10   C10  C9    118.20  3.000
 870  C11   C10  C9    122.65  3.000
 870  C17   C11  C12   123.62  3.000
 870  C17   C11  C10   121.88  3.000
 870  C12   C11  C10   114.49  3.000
 870  O3    C12  C11   128.93  3.000
 870  O3    C12  C7    107.01  3.000
 870  C11   C12  C7    124.05  3.000
 870  C12   O3   C6    103.76  3.000
 870  C13   O4   C9    118.42  3.000
 870  H133  C13  H132  108.84  3.000
 870  H133  C13  H131  108.81  3.000
 870  H132  C13  H131  108.72  3.000
 870  H133  C13  O4    106.56  3.000
 870  H132  C13  O4    111.91  3.000
 870  H131  C13  O4    111.91  3.000
 870  H14   C14  C18   119.52  3.000
 870  H14   C14  C15   119.23  3.000
 870  C18   C14  C15   121.25  3.000
 870  H15   C15  C19   119.70  3.000
 870  H15   C15  C14   120.04  3.000
 870  C19   C15  C14   120.25  3.000
 870  N2    C19  C16   120.81  3.000
 870  N2    C19  C15   120.82  3.000
 870  C16   C19  C15   118.33  3.000
 870  H16   C16  C17   119.66  3.000
 870  H16   C16  C19   119.03  3.000
 870  C17   C16  C19   121.30  3.000
 870  C18   C17  C16   119.70  3.000
 870  C18   C17  C11   120.98  3.000
 870  C16   C17  C11   119.31  3.000
 870  H18   C18  C17   121.00  3.000
 870  H18   C18  C14   119.81  3.000
 870  C17   C18  C14   119.17  3.000
 870  HN22  N2   HN21  111.66  3.000
 870  HN22  N2   C19   115.79  3.000
 870  HN21  N2   C19   115.65  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
 870  CONST_01  C3    C2   C1   C       0.00   0.0  0
 870  CONST_02  C3    C4   C5   C       0.00   0.0  0
 870  CONST_03  C4    C5   C    C1      0.00   0.0  0
 870  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 870  CONST_05  C5    C    C1   C2      0.00   0.0  0
 870  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 870  CONST_07  C8    C7   N1   C6    180.00   0.0  0
 870  CONST_08  C12   C7   N1   C6      0.00   0.0  0
 870  CONST_09  C7    C12  O3   C6      0.00   0.0  0
 870  CONST_10  C11   C12  O3   C6    180.00   0.0  0
 870  CONST_11  C12   O3   C6   N1      0.00   0.0  0
 870  CONST_12  C9    C8   C7   N1    180.00   0.0  0
 870  CONST_13  C11   C12  C7   N1    180.00   0.0  0
 870  CONST_14  O3    C12  C7   N1      0.00   0.0  0
 870  CONST_15  O3    C6   N1   C7      0.00   0.0  0
 870  CONST_16  C10   C9   C8   C7      0.00   0.0  0
 870  CONST_17  C10   C11  C12  C7      0.00   0.0  0
 870  CONST_18  C17   C11  C12  C7    180.00   0.0  0
 870  CONST_19  C11   C12  C7   C8      0.00   0.0  0
 870  CONST_20  O3    C12  C7   C8    180.00   0.0  0
 870  CONST_21  C11   C10  C9   C8      0.00   0.0  0
 870  CONST_22  C12   C7   C8   C9      0.00   0.0  0
 870  CONST_23  C12   C11  C10  C9      0.00   0.0  0
 870  CONST_24  C17   C11  C10  C9    180.00   0.0  0
 870  CONST_25  O3    C12  C11  C10   180.00   0.0  0
 870  CONST_28  C19   C16  C17  C11   180.00   0.0  0
 870  CONST_29  C14   C18  C17  C11   180.00   0.0  0
 870  CONST_32  C17   C11  C12  O3      0.00   0.0  0
 870  CONST_33  C16   C19  C15  C14     0.00   0.0  0
 870  CONST_34  C16   C17  C18  C14     0.00   0.0  0
 870  CONST_35  C17   C18  C14  C15     0.00   0.0  0
 870  CONST_36  C17   C16  C19  C15     0.00   0.0  0
 870  CONST_37  C18   C14  C15  C19     0.00   0.0  0
 870  CONST_38  C18   C17  C16  C19     0.00   0.0  0
 870  CONST_39  CL2   C2   C1   C     180.00   0.0  0
 870  CONST_40  S     C4   C5   C     180.00   0.0  0
 870  CONST_41  CL1   C5   C    C1    180.00   0.0  0
 870  CONST_42  S     C4   C3   C2    180.00   0.0  0
 870  CONST_43  CL1   C5   C4   C3    180.00   0.0  0
 870  CONST_44  CL2   C2   C3   C4    180.00   0.0  0
 870  CONST_45  C7    N1   C6   N     180.00   0.0  0
 870  CONST_46  C12   O3   C6   N     180.00   0.0  0
 870  CONST_47  O4    C9   C8   C7    180.00   0.0  0
 870  CONST_48  O4    C9   C10  C11   180.00   0.0  0
 870  CONST_49  N2    C19  C15  C14   180.00   0.0  0
 870  CONST_50  N2    C19  C16  C17   180.00   0.0  0
 870  CONST_51  H3    C3   C2   C1    180.00   0.0  0
 870  CONST_52  H     C    C1   C2    180.00   0.0  0
 870  CONST_53  H1    C1   C2   C3    180.00   0.0  0
 870  CONST_54  H8    C8   C7   N1      0.00   0.0  0
 870  CONST_55  H10   C10  C9   C8    180.00   0.0  0
 870  CONST_56  H16   C16  C17  C11     0.00   0.0  0
 870  CONST_57  H18   C18  C17  C11     0.00   0.0  0
 870  CONST_58  H14   C14  C15  C19   180.00   0.0  0
 870  CONST_59  H15   C15  C19  C16   180.00   0.0  0
 870  CONST_60  N1    C6   N    S       0.00   0.0  0
 870  CONST_61  O3    C6   N    S     180.00   0.0  0
 870  CONST_62  HN    N    C6   N1    180.00   0.0  0
 870  Var_01    O1    S    C4   C3   -129.75  30.0  2
 870  Var_02    C6    N    S    C4    -60.24  30.0  3
 870  Var_03    H131  C13  O4   C9    -61.02  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
 870  plan-1  C     0.020
 870  plan-1  C1    0.020
 870  plan-1  C2    0.020
 870  plan-1  C3    0.020
 870  plan-1  C4    0.020
 870  plan-1  C5    0.020
 870  plan-1  S     0.020
 870  plan-1  CL2   0.020
 870  plan-1  CL1   0.020
 870  plan-1  H     0.020
 870  plan-1  H1    0.020
 870  plan-1  H3    0.020
 870  plan-2  C11   0.020
 870  plan-2  C14   0.020
 870  plan-2  C15   0.020
 870  plan-2  C19   0.020
 870  plan-2  C16   0.020
 870  plan-2  C17   0.020
 870  plan-2  C18   0.020
 870  plan-2  H14   0.020
 870  plan-2  H15   0.020
 870  plan-2  H16   0.020
 870  plan-2  H18   0.020
 870  plan-2  N2    0.020
 870  plan-3  N     0.020
 870  plan-3  C6    0.020
 870  plan-3  N1    0.020
 870  plan-3  C7    0.020
 870  plan-3  C8    0.020
 870  plan-3  C9    0.020
 870  plan-3  C10   0.020
 870  plan-3  C11   0.020
 870  plan-3  C12   0.020
 870  plan-3  O3    0.020
 870  plan-3  O4    0.020
 870  plan-3  C17   0.020
 870  plan-3  H8    0.020
 870  plan-3  H10   0.020
 870  plan-4  S     0.020
 870  plan-4  N     0.020
 870  plan-4  C6    0.020
 870  plan-4  HN    0.020
 870  plan-5  C19   0.020
 870  plan-5  HN21  0.020
 870  plan-5  HN22  0.020
 870  plan-5  N2    0.020

