# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:37:28 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4ccc(OC)nc4
#
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
 A74  A74  2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide  ligand  46  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A74
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
 A74  C     C   CR16  0  -0.202   4.1178  -1.1615  -2.1744
 A74  C1    C   CR16  0  -0.197   4.8751  -0.0172  -1.9912
 A74  C2    C   CR6   0  -0.024   4.8841   0.6076  -0.7545
 A74  C3    C   CR16  0  -0.188   4.1497   0.1005   0.3024
 A74  C4    C   CR6   0  -0.136   3.4027  -1.0530   0.1136
 A74  C5    C   CR6   0  -0.010   3.3808  -1.6874  -1.1257
 A74  S     S   S     0   1.397   2.5266  -1.6970   1.5155
 A74  O1    O   OS    0  -0.619   2.8007  -3.1075   1.6664
 A74  O2    O   OS    0  -0.605   2.7323  -0.7915   2.6213
 A74  N     N   NC1   0  -0.875   0.9289  -1.6280   1.0464
 A74  C6    C   CR5   0   0.756   0.2805  -0.4565   0.8021
 A74  N1    N   N     0  -0.479   0.7923   0.7200   0.7658
 A74  C7    C   CR56  0   0.225  -0.2904   1.5336   0.4735
 A74  C8    C   CR16  0  -0.478  -0.3627   2.9131   0.3308
 A74  C9    C   CR6   0   0.408  -1.6207   3.4449   0.0589
 A74  C10   C   CR16  0  -0.446  -2.7497   2.6199  -0.0663
 A74  C11   C   CR6   0   0.044  -2.6844   1.2356   0.0698
 A74  C12   C   CR56  0   0.261  -1.4196   0.7424   0.3409
 A74  O3    O   O     0  -0.448  -1.0328  -0.5538   0.5647
 A74  CL2   CL  CL    0  -0.095   5.8170   2.0396  -0.5250
 A74  CL1   CL  CL    0  -0.078   2.4382  -3.0966  -1.4128
 A74  O4    O   O2    0  -0.474  -1.8541   4.7606  -0.1091
 A74  C13   C   CH3   0  -0.440  -0.7650   5.6562  -0.0139
 A74  C14   C   CR16  0  -0.382  -6.2123  -0.0322   0.3565
 A74  C15   C   CR6   0   0.536  -6.0548  -1.2402  -0.3357
 A74  N2    N   N     0  -0.457  -4.9094  -1.6211  -0.8591
 A74  C16   C   CR16  0  -0.092  -3.8512  -0.8274  -0.7197
 A74  C17   C   CR6   0  -0.022  -3.8783   0.3866  -0.0507
 A74  C18   C   CR16  0  -0.180  -5.1099   0.7763   0.4929
 A74  C19   C   CH3   0  -0.418  -6.9908  -3.2515  -1.1490
 A74  H     H   HCR6  0   0.308   4.1025  -1.6458  -3.1406
 A74  H1    H   HCR6  0   0.307   5.4501   0.3814  -2.8154
 A74  H3    H   HCR6  0   0.314   4.1586   0.5983   1.2613
 A74  HN    H   HNC1  0   0.458   0.4407  -2.5095   0.9385
 A74  H8    H   HCR6  0   0.289   0.5246   3.5217   0.4324
 A74  H10   H   HCR6  0   0.268  -3.6999   3.0854  -0.2983
 A74  H131  H   HCH3  0   0.263  -1.1680   6.6514  -0.1836
 A74  H132  H   HCH3  0   0.230  -0.2988   5.6300   0.9746
 A74  H133  H   HCH3  0   0.230  -0.0012   5.4517  -0.7689
 A74  H14   H   HCR6  0   0.278  -7.1703   0.2450   0.7748
 A74  H16   H   HCR6  0   0.262  -2.9396  -1.1796  -1.1890
 A74  H18   H   HCR6  0   0.273  -5.1947   1.7092   1.0360
 A74  H191  H   HCH3  0   0.231  -6.6848  -3.1026  -2.1851
 A74  H192  H   HCH3  0   0.231  -6.2701  -3.9104  -0.6631
 A74  H193  H   HCH3  0   0.247  -7.9735  -3.7153  -1.1275
 A74  O5    O   O2    0  -0.470  -7.1288  -2.0183  -0.4565

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
 A74  C    C1    aromatic  1.384  0.020  1.384
 A74  C    C5    aromatic  1.385  0.020  1.385
 A74  C    H     single    0.930  0.020  1.080
 A74  C1   C2    aromatic  1.386  0.020  1.386
 A74  C1   H1    single    0.930  0.020  1.080
 A74  C2   C3    aromatic  1.383  0.020  1.383
 A74  C2   CL2   single    1.724  0.020  1.724
 A74  C3   C4    aromatic  1.387  0.020  1.387
 A74  C3   H3    single    0.930  0.020  1.080
 A74  C4   C5    aromatic  1.392  0.020  1.392
 A74  C4   S     single    1.774  0.020  1.774
 A74  C5   CL1   single    1.720  0.020  1.720
 A74  S    O1    double    1.445  0.020  1.445
 A74  S    O2    double    1.444  0.020  1.444
 A74  S    N     single    1.666  0.020  1.666
 A74  N    C6    single    1.361  0.020  1.361
 A74  N    HN    single    0.860  0.020  1.020
 A74  C6   N1    aromatic  1.283  0.020  1.283
 A74  C6   O3    aromatic  1.338  0.020  1.338
 A74  N1   C7    aromatic  1.386  0.020  1.386
 A74  C7   C8    aromatic  1.389  0.020  1.389
 A74  C7   C12   aromatic  1.385  0.020  1.385
 A74  C8   C9    aromatic  1.393  0.020  1.393
 A74  C8   H8    single    0.930  0.020  1.080
 A74  C9   C10   aromatic  1.404  0.020  1.404
 A74  C9   O4    single    1.347  0.020  1.347
 A74  C10  C11   aromatic  1.393  0.020  1.393
 A74  C10  H10   single    0.930  0.020  1.080
 A74  C11  C12   aromatic  1.384  0.020  1.384
 A74  C11  C17   single    1.470  0.020  1.470
 A74  C12  O3    aromatic  1.371  0.020  1.371
 A74  O4   C13   single    1.413  0.020  1.413
 A74  C13  H131  single    0.970  0.020  1.090
 A74  C13  H132  single    0.970  0.020  1.090
 A74  C13  H133  single    0.970  0.020  1.090
 A74  C14  C15   aromatic  1.401  0.020  1.401
 A74  C14  C18   aromatic  1.374  0.020  1.374
 A74  C14  H14   single    0.930  0.020  1.080
 A74  C15  N2    aromatic  1.316  0.020  1.316
 A74  C15  O5    single    1.332  0.020  1.332
 A74  N2   C16   aromatic  1.330  0.020  1.330
 A74  C16  C17   aromatic  1.386  0.020  1.386
 A74  C16  H16   single    0.930  0.020  1.080
 A74  C17  C18   aromatic  1.401  0.020  1.401
 A74  C18  H18   single    0.930  0.020  1.080
 A74  O5   C19   single    1.421  0.020  1.421
 A74  C19  H191  single    0.970  0.020  1.090
 A74  C19  H192  single    0.970  0.020  1.090
 A74  C19  H193  single    0.970  0.020  1.090

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
 A74  H     C    C5    119.93  3.000
 A74  H     C    C1    119.76  3.000
 A74  C5    C    C1    120.31  3.000
 A74  H1    C1   C2    120.71  3.000
 A74  H1    C1   C     119.66  3.000
 A74  C2    C1   C     119.63  3.000
 A74  CL2   C2   C3    119.33  3.000
 A74  CL2   C2   C1    119.79  3.000
 A74  C3    C2   C1    120.88  3.000
 A74  H3    C3   C4    120.56  3.000
 A74  H3    C3   C2    120.32  3.000
 A74  C4    C3   C2    119.12  3.000
 A74  S     C4   C5    122.01  3.000
 A74  S     C4   C3    117.40  3.000
 A74  C5    C4   C3    120.56  3.000
 A74  CL1   C5   C4    122.05  3.000
 A74  CL1   C5   C     118.44  3.000
 A74  C4    C5   C     119.50  3.000
 A74  N     S    O2    109.04  3.000
 A74  N     S    O1    104.58  3.000
 A74  O2    S    O1    120.35  3.000
 A74  N     S    C4    103.65  3.000
 A74  O2    S    C4    107.89  3.000
 A74  O1    S    C4    110.07  3.000
 A74  HN    N    C6    120.00  3.000
 A74  HN    N    S     117.11  3.000
 A74  C6    N    S     122.88  3.000
 A74  O3    C6   N1    116.94  3.000
 A74  O3    C6   N     115.90  3.000
 A74  N1    C6   N     127.16  3.000
 A74  C7    N1   C6    103.45  3.000
 A74  C12   C7   C8    121.00  3.000
 A74  C12   C7   N1    108.77  3.000
 A74  C8    C7   N1    130.22  3.000
 A74  H8    C8   C9    123.02  3.000
 A74  H8    C8   C7    120.47  3.000
 A74  C9    C8   C7    116.52  3.000
 A74  O4    C9   C10   115.06  3.000
 A74  O4    C9   C8    123.65  3.000
 A74  C10   C9   C8    121.30  3.000
 A74  H10   C10  C11   119.29  3.000
 A74  H10   C10  C9    118.17  3.000
 A74  C11   C10  C9    122.53  3.000
 A74  C17   C11  C12   123.53  3.000
 A74  C17   C11  C10   121.88  3.000
 A74  C12   C11  C10   114.59  3.000
 A74  O3    C12  C11   128.79  3.000
 A74  O3    C12  C7    107.12  3.000
 A74  C11   C12  C7    124.06  3.000
 A74  C12   O3   C6    103.71  3.000
 A74  C13   O4   C9    118.49  3.000
 A74  H133  C13  H132  108.78  3.000
 A74  H133  C13  H131  108.81  3.000
 A74  H132  C13  H131  108.73  3.000
 A74  H133  C13  O4    111.92  3.000
 A74  H132  C13  O4    111.99  3.000
 A74  H131  C13  O4    106.50  3.000
 A74  H14   C14  C18   121.44  3.000
 A74  H14   C14  C15   120.77  3.000
 A74  C18   C14  C15   117.79  3.000
 A74  O5    C15  N2    119.79  3.000
 A74  O5    C15  C14   117.25  3.000
 A74  N2    C15  C14   122.95  3.000
 A74  C16   N2   C15   118.57  3.000
 A74  H16   C16  C17   120.65  3.000
 A74  H16   C16  N2    115.45  3.000
 A74  C17   C16  N2    123.89  3.000
 A74  C18   C17  C16   116.61  3.000
 A74  C18   C17  C11   121.42  3.000
 A74  C16   C17  C11   121.97  3.000
 A74  H18   C18  C17   120.19  3.000
 A74  H18   C18  C14   119.60  3.000
 A74  C17   C18  C14   120.20  3.000
 A74  H193  C19  H192  109.32  3.000
 A74  H193  C19  H191  109.31  3.000
 A74  H192  C19  H191  108.68  3.000
 A74  H193  C19  O5    105.83  3.000
 A74  H192  C19  O5    111.80  3.000
 A74  H191  C19  O5    111.82  3.000
 A74  C19   O5   C15   118.22  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
 A74  CONST_01  C3    C2   C1   C       0.00   0.0  0
 A74  CONST_02  C3    C4   C5   C       0.00   0.0  0
 A74  CONST_03  C4    C5   C    C1      0.00   0.0  0
 A74  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 A74  CONST_05  C5    C    C1   C2      0.00   0.0  0
 A74  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 A74  CONST_07  C8    C7   N1   C6    180.00   0.0  0
 A74  CONST_08  C12   C7   N1   C6      0.00   0.0  0
 A74  CONST_09  C7    C12  O3   C6      0.00   0.0  0
 A74  CONST_10  C11   C12  O3   C6    180.00   0.0  0
 A74  CONST_11  C12   O3   C6   N1      0.00   0.0  0
 A74  CONST_12  C9    C8   C7   N1    180.00   0.0  0
 A74  CONST_13  C11   C12  C7   N1    180.00   0.0  0
 A74  CONST_14  O3    C12  C7   N1      0.00   0.0  0
 A74  CONST_15  O3    C6   N1   C7      0.00   0.0  0
 A74  CONST_16  C10   C9   C8   C7      0.00   0.0  0
 A74  CONST_17  C10   C11  C12  C7      0.00   0.0  0
 A74  CONST_18  C17   C11  C12  C7    180.00   0.0  0
 A74  CONST_19  C11   C12  C7   C8      0.00   0.0  0
 A74  CONST_20  O3    C12  C7   C8    180.00   0.0  0
 A74  CONST_21  C11   C10  C9   C8      0.00   0.0  0
 A74  CONST_22  C12   C7   C8   C9      0.00   0.0  0
 A74  CONST_23  C12   C11  C10  C9      0.00   0.0  0
 A74  CONST_24  C17   C11  C10  C9    180.00   0.0  0
 A74  CONST_25  O3    C12  C11  C10   180.00   0.0  0
 A74  CONST_28  N2    C16  C17  C11   180.00   0.0  0
 A74  CONST_29  C14   C18  C17  C11   180.00   0.0  0
 A74  CONST_32  C17   C11  C12  O3      0.00   0.0  0
 A74  CONST_33  C16   N2   C15  C14     0.00   0.0  0
 A74  CONST_34  C16   C17  C18  C14     0.00   0.0  0
 A74  CONST_35  C17   C18  C14  C15     0.00   0.0  0
 A74  CONST_36  C17   C16  N2   C15     0.00   0.0  0
 A74  CONST_37  C18   C14  C15  N2      0.00   0.0  0
 A74  CONST_38  C18   C17  C16  N2      0.00   0.0  0
 A74  CONST_39  CL2   C2   C1   C     180.00   0.0  0
 A74  CONST_40  S     C4   C5   C     180.00   0.0  0
 A74  CONST_41  CL1   C5   C    C1    180.00   0.0  0
 A74  CONST_42  S     C4   C3   C2    180.00   0.0  0
 A74  CONST_43  CL1   C5   C4   C3    180.00   0.0  0
 A74  CONST_44  CL2   C2   C3   C4    180.00   0.0  0
 A74  CONST_45  C7    N1   C6   N     180.00   0.0  0
 A74  CONST_46  C12   O3   C6   N     180.00   0.0  0
 A74  CONST_47  O4    C9   C8   C7    180.00   0.0  0
 A74  CONST_48  O4    C9   C10  C11   180.00   0.0  0
 A74  CONST_49  O5    C15  N2   C16   180.00   0.0  0
 A74  CONST_50  O5    C15  C14  C18   180.00   0.0  0
 A74  CONST_51  H3    C3   C2   C1    180.00   0.0  0
 A74  CONST_52  H     C    C1   C2    180.00   0.0  0
 A74  CONST_53  H1    C1   C2   C3    180.00   0.0  0
 A74  CONST_54  H8    C8   C7   N1      0.00   0.0  0
 A74  CONST_55  H10   C10  C9   C8    180.00   0.0  0
 A74  CONST_56  H16   C16  C17  C11     0.00   0.0  0
 A74  CONST_57  H18   C18  C17  C11     0.00   0.0  0
 A74  CONST_58  H14   C14  C15  N2    180.00   0.0  0
 A74  CONST_59  N1    C6   N    S       0.00   0.0  0
 A74  CONST_60  O3    C6   N    S     180.00   0.0  0
 A74  CONST_61  HN    N    C6   N1    180.00   0.0  0
 A74  Var_01    O1    S    C4   C3   -130.13  30.0  2
 A74  Var_02    C6    N    S    C4    -64.83  30.0  3
 A74  Var_03    H131  C13  O4   C9    179.75  30.0  3
 A74  Var_04    H191  C19  O5   C15   -61.07  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
 A74  plan-1  C    0.020
 A74  plan-1  C1   0.020
 A74  plan-1  C2   0.020
 A74  plan-1  C3   0.020
 A74  plan-1  C4   0.020
 A74  plan-1  C5   0.020
 A74  plan-1  S    0.020
 A74  plan-1  CL2  0.020
 A74  plan-1  CL1  0.020
 A74  plan-1  H    0.020
 A74  plan-1  H1   0.020
 A74  plan-1  H3   0.020
 A74  plan-2  C11  0.020
 A74  plan-2  C14  0.020
 A74  plan-2  C15  0.020
 A74  plan-2  N2   0.020
 A74  plan-2  C16  0.020
 A74  plan-2  C17  0.020
 A74  plan-2  C18  0.020
 A74  plan-2  H14  0.020
 A74  plan-2  H16  0.020
 A74  plan-2  H18  0.020
 A74  plan-2  O5   0.020
 A74  plan-3  N    0.020
 A74  plan-3  C6   0.020
 A74  plan-3  N1   0.020
 A74  plan-3  C7   0.020
 A74  plan-3  C8   0.020
 A74  plan-3  C9   0.020
 A74  plan-3  C10  0.020
 A74  plan-3  C11  0.020
 A74  plan-3  C12  0.020
 A74  plan-3  O3   0.020
 A74  plan-3  O4   0.020
 A74  plan-3  C17  0.020
 A74  plan-3  H8   0.020
 A74  plan-3  H10  0.020
 A74  plan-4  S    0.020
 A74  plan-4  N    0.020
 A74  plan-4  C6   0.020
 A74  plan-4  HN   0.020

