# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:08:58 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2
#
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
 Z12  Z12  2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide  ligand  43  31  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z12
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
 Z12  CL32  CL  CL    0  -0.073  -4.0936   0.7578  -2.4077
 Z12  C31   C   CR6   0  -0.036  -4.0336  -0.1918  -0.9714
 Z12  C30   C   CR16  0  -0.143  -4.2040  -1.5590  -1.0961
 Z12  C28   C   CR6   0  -0.041  -4.1358  -2.3505   0.0405
 Z12  CL29  CL  CL    0  -0.084  -4.3495  -4.0508  -0.1157
 Z12  C27   C   CR16  0  -0.183  -3.8938  -1.8024   1.2893
 Z12  C26   C   CR16  0  -0.252  -3.7231  -0.4339   1.3985
 Z12  C25   C   CR6   0  -0.135  -3.7954   0.3808   0.2762
 Z12  S20   S   S     0   1.377  -3.5683   2.1321   0.4922
 Z12  O21   O   OS    0  -0.626  -4.6199   2.8599  -0.1835
 Z12  O22   O   OS    0  -0.622  -3.3278   2.3463   1.9046
 Z12  N23   N   NC1   0  -0.810  -2.1578   2.4909  -0.3169
 Z12  C13   C   CR6   0   0.282  -1.0111   1.7100  -0.0475
 Z12  C14   C   CR16  0  -0.245  -0.5416   0.8198  -1.0064
 Z12  C15   C   CR6   0  -0.115   0.5783   0.0564  -0.7326
 Z12  CL16  CL  CL    0  -0.067   1.1811  -1.0460  -1.9051
 Z12  C17   C   CR6   0   0.435   1.2195   0.1424   0.4978
 Z12  C18   C   CR6   0  -0.124   0.7415   1.0493   1.4364
 Z12  CL19  CL  CL    0  -0.070   1.5677   1.1925   2.9366
 Z12  C12   C   CR16  0  -0.231  -0.3659   1.8365   1.1760
 Z12  O11   O   O2    0  -0.482   2.2622  -0.6670   0.7996
 Z12  C8    C   CR6   0   0.308   3.5216  -0.3369   0.3861
 Z12  C7    C   CR16  0  -0.270   4.5119  -1.2580   0.5700
 Z12  C6    C   CR66  0   0.088   5.8203  -0.9334   0.1639
 Z12  C1    C   CR16  0  -0.312   6.9100  -1.8223   0.3169
 Z12  C9    C   CR16  0  -0.146   3.8321   0.9094  -0.2022
 Z12  N10   N   N     0  -0.418   5.0359   1.2276  -0.5897
 Z12  C5    C   CR66  0   0.202   6.0399   0.3378  -0.4236
 Z12  C4    C   CR16  0  -0.285   7.3426   0.6895  -0.8460
 Z12  C3    C   CR16  0  -0.262   8.3783  -0.1892  -0.6862
 Z12  C2    C   CR16  0  -0.252   8.1596  -1.4550  -0.0994
 Z12  H30   H   HCR6  0   0.318  -4.3874  -1.9971  -2.0671
 Z12  H27   H   HCR6  0   0.303  -3.8385  -2.4278   2.1686
 Z12  H26   H   HCR6  0   0.305  -3.5303  -0.0057   2.3715
 Z12  HN23  H   HNC1  0   0.427  -2.3186   2.6992  -1.2969
 Z12  H14   H   HCR6  0   0.296  -1.0378   0.7262  -1.9633
 Z12  H12   H   HCR6  0   0.307  -0.7052   2.5530   1.9090
 Z12  H7    H   HCR6  0   0.287   4.2990  -2.2208   1.0188
 Z12  H1    H   HCR6  0   0.264   6.7415  -2.7926   0.7677
 Z12  H9    H   HCR6  0   0.285   3.0597   1.6577  -0.3517
 Z12  H4    H   HCR6  0   0.264   7.4967   1.6629  -1.2938
 Z12  H3    H   HCR6  0   0.265   9.3744   0.0833  -1.0086
 Z12  H2    H   HCR6  0   0.266   8.9913  -2.1364   0.0211

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
 Z12  CL32  C31   single    1.723  0.020  1.723
 Z12  C31   C30   aromatic  1.383  0.020  1.383
 Z12  C31   C25   aromatic  1.393  0.020  1.393
 Z12  C30   C28   aromatic  1.387  0.020  1.387
 Z12  C28   CL29  single    1.721  0.020  1.721
 Z12  C28   C27   aromatic  1.385  0.020  1.385
 Z12  C27   C26   aromatic  1.383  0.020  1.383
 Z12  C26   C25   aromatic  1.389  0.020  1.389
 Z12  C25   S20   single    1.779  0.020  1.779
 Z12  S20   O21   double    1.446  0.020  1.446
 Z12  S20   O22   double    1.449  0.020  1.449
 Z12  S20   N23   single    1.665  0.020  1.665
 Z12  N23   C13   single    1.413  0.020  1.413
 Z12  C13   C14   aromatic  1.390  0.020  1.390
 Z12  C13   C12   aromatic  1.389  0.020  1.389
 Z12  C14   C15   aromatic  1.383  0.020  1.383
 Z12  C15   CL16  single    1.719  0.020  1.719
 Z12  C15   C17   aromatic  1.390  0.020  1.390
 Z12  C17   C18   aromatic  1.390  0.020  1.390
 Z12  C17   O11   single    1.354  0.020  1.354
 Z12  C18   CL19  single    1.719  0.020  1.719
 Z12  C18   C12   aromatic  1.383  0.020  1.383
 Z12  O11   C8    single    1.366  0.020  1.366
 Z12  C8    C7    aromatic  1.365  0.020  1.365
 Z12  C8    C9    aromatic  1.413  0.020  1.413
 Z12  C7    C6    aromatic  1.408  0.020  1.408
 Z12  C6    C1    aromatic  1.414  0.020  1.414
 Z12  C6    C5    aromatic  1.418  0.020  1.418
 Z12  C1    C2    aromatic  1.367  0.020  1.367
 Z12  C9    N10   aromatic  1.304  0.020  1.304
 Z12  N10   C5    aromatic  1.352  0.020  1.352
 Z12  C5    C4    aromatic  1.414  0.020  1.414
 Z12  C4    C3    aromatic  1.368  0.020  1.368
 Z12  C3    C2    aromatic  1.412  0.020  1.412
 Z12  C30   H30   single    0.930  0.020  1.080
 Z12  C27   H27   single    0.930  0.020  1.080
 Z12  C26   H26   single    0.930  0.020  1.080
 Z12  N23   HN23  single    0.890  0.020  1.040
 Z12  C14   H14   single    0.930  0.020  1.080
 Z12  C12   H12   single    0.930  0.020  1.080
 Z12  C7    H7    single    0.930  0.020  1.080
 Z12  C1    H1    single    0.930  0.020  1.080
 Z12  C9    H9    single    0.930  0.020  1.080
 Z12  C4    H4    single    0.930  0.020  1.080
 Z12  C3    H3    single    0.930  0.020  1.080
 Z12  C2    H2    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
 Z12  C25   C31  C30   120.52  3.000
 Z12  C25   C31  CL32  121.73  3.000
 Z12  C30   C31  CL32  117.73  3.000
 Z12  H30   C30  C28   120.89  3.000
 Z12  H30   C30  C31   120.16  3.000
 Z12  C28   C30  C31   118.96  3.000
 Z12  C27   C28  CL29  119.64  3.000
 Z12  C27   C28  C30   121.45  3.000
 Z12  CL29  C28  C30   118.91  3.000
 Z12  H27   C27  C26   120.13  3.000
 Z12  H27   C27  C28   120.91  3.000
 Z12  C26   C27  C28   118.96  3.000
 Z12  H26   C26  C25   120.31  3.000
 Z12  H26   C26  C27   119.02  3.000
 Z12  C25   C26  C27   120.67  3.000
 Z12  S20   C25  C26   118.21  3.000
 Z12  S20   C25  C31   122.35  3.000
 Z12  C26   C25  C31   119.44  3.000
 Z12  N23   S20  O22   107.53  3.000
 Z12  N23   S20  O21   106.29  3.000
 Z12  O22   S20  O21   120.11  3.000
 Z12  N23   S20  C25   105.14  3.000
 Z12  O22   S20  C25   106.56  3.000
 Z12  O21   S20  C25   110.23  3.000
 Z12  HN23  N23  C13   115.21  3.000
 Z12  HN23  N23  S20   112.29  3.000
 Z12  C13   N23  S20   118.40  3.000
 Z12  C12   C13  C14   120.60  3.000
 Z12  C12   C13  N23   119.64  3.000
 Z12  C14   C13  N23   119.76  3.000
 Z12  H14   C14  C15   119.92  3.000
 Z12  H14   C14  C13   120.71  3.000
 Z12  C15   C14  C13   119.37  3.000
 Z12  C17   C15  CL16  118.80  3.000
 Z12  C17   C15  C14   120.98  3.000
 Z12  CL16  C15  C14   120.21  3.000
 Z12  O11   C17  C18   120.29  3.000
 Z12  O11   C17  C15   121.03  3.000
 Z12  C18   C17  C15   118.65  3.000
 Z12  C12   C18  CL19  120.11  3.000
 Z12  C12   C18  C17   121.30  3.000
 Z12  CL19  C18  C17   118.59  3.000
 Z12  H12   C12  C18   120.09  3.000
 Z12  H12   C12  C13   120.83  3.000
 Z12  C18   C12  C13   119.07  3.000
 Z12  C8    O11  C17   119.87  3.000
 Z12  C9    C8   C7    119.47  3.000
 Z12  C9    C8   O11   122.81  3.000
 Z12  C7    C8   O11   117.71  3.000
 Z12  H7    C7   C6    120.46  3.000
 Z12  H7    C7   C8    120.86  3.000
 Z12  C6    C7   C8    118.68  3.000
 Z12  C5    C6   C1    119.28  3.000
 Z12  C5    C6   C7    118.05  3.000
 Z12  C1    C6   C7    122.67  3.000
 Z12  H1    C1   C2    120.63  3.000
 Z12  H1    C1   C6    119.22  3.000
 Z12  C2    C1   C6    120.15  3.000
 Z12  H9    C9   N10   116.60  3.000
 Z12  H9    C9   C8    120.59  3.000
 Z12  N10   C9   C8    122.81  3.000
 Z12  C5    N10  C9    119.24  3.000
 Z12  C4    C5   N10   118.94  3.000
 Z12  C4    C5   C6    119.31  3.000
 Z12  N10   C5   C6    121.75  3.000
 Z12  H4    C4   C3    121.22  3.000
 Z12  H4    C4   C5    118.58  3.000
 Z12  C3    C4   C5    120.20  3.000
 Z12  H3    C3   C2    119.49  3.000
 Z12  H3    C3   C4    120.04  3.000
 Z12  C2    C3   C4    120.48  3.000
 Z12  H2    C2   C3    119.45  3.000
 Z12  H2    C2   C1    119.97  3.000
 Z12  C3    C2   C1    120.58  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
 Z12  CONST_01  C27   C28  C30  C31      0.00   0.0  0
 Z12  CONST_02  C27   C26  C25  C31      0.00   0.0  0
 Z12  CONST_03  C26   C25  C31  C30      0.00   0.0  0
 Z12  CONST_04  C26   C27  C28  C30      0.00   0.0  0
 Z12  CONST_05  C25   C31  C30  C28      0.00   0.0  0
 Z12  CONST_06  C25   C26  C27  C28      0.00   0.0  0
 Z12  CONST_07  C17   C15  C14  C13      0.00   0.0  0
 Z12  CONST_08  C17   C18  C12  C13      0.00   0.0  0
 Z12  CONST_09  C18   C12  C13  C14      0.00   0.0  0
 Z12  CONST_10  C18   C17  C15  C14      0.00   0.0  0
 Z12  CONST_11  C12   C13  C14  C15      0.00   0.0  0
 Z12  CONST_12  C12   C18  C17  C15      0.00   0.0  0
 Z12  CONST_13  C1    C6   C7   C8     180.00   0.0  0
 Z12  CONST_14  C5    C6   C7   C8       0.00   0.0  0
 Z12  CONST_15  C5    N10  C9   C8       0.00   0.0  0
 Z12  CONST_16  N10   C9   C8   C7       0.00   0.0  0
 Z12  CONST_17  C2    C1   C6   C7     180.00   0.0  0
 Z12  CONST_18  N10   C5   C6   C7       0.00   0.0  0
 Z12  CONST_19  C4    C5   C6   C7     180.00   0.0  0
 Z12  CONST_20  C9    C8   C7   C6       0.00   0.0  0
 Z12  CONST_21  C3    C2   C1   C6       0.00   0.0  0
 Z12  CONST_22  C9    N10  C5   C6       0.00   0.0  0
 Z12  CONST_23  C3    C4   C5   C6       0.00   0.0  0
 Z12  CONST_24  N10   C5   C6   C1     180.00   0.0  0
 Z12  CONST_25  C4    C5   C6   C1       0.00   0.0  0
 Z12  CONST_26  C4    C3   C2   C1       0.00   0.0  0
 Z12  CONST_27  C4    C5   N10  C9     180.00   0.0  0
 Z12  CONST_28  C3    C4   C5   N10    180.00   0.0  0
 Z12  CONST_29  C2    C1   C6   C5       0.00   0.0  0
 Z12  CONST_30  C2    C3   C4   C5       0.00   0.0  0
 Z12  CONST_31  C28   C30  C31  CL32   180.00   0.0  0
 Z12  CONST_32  C26   C25  C31  CL32   180.00   0.0  0
 Z12  CONST_33  CL29  C28  C30  C31    180.00   0.0  0
 Z12  CONST_34  S20   C25  C31  C30    180.00   0.0  0
 Z12  CONST_35  C26   C27  C28  CL29   180.00   0.0  0
 Z12  CONST_36  S20   C25  C26  C27    180.00   0.0  0
 Z12  CONST_37  C15   C14  C13  N23    180.00   0.0  0
 Z12  CONST_38  C18   C12  C13  N23    180.00   0.0  0
 Z12  CONST_39  CL16  C15  C14  C13    180.00   0.0  0
 Z12  CONST_40  CL19  C18  C12  C13    180.00   0.0  0
 Z12  CONST_41  O11   C17  C15  C14    180.00   0.0  0
 Z12  CONST_42  CL19  C18  C17  C15    180.00   0.0  0
 Z12  CONST_43  C18   C17  C15  CL16   180.00   0.0  0
 Z12  CONST_44  O11   C17  C18  C12    180.00   0.0  0
 Z12  CONST_45  C6    C7   C8   O11    180.00   0.0  0
 Z12  CONST_46  N10   C9   C8   O11    180.00   0.0  0
 Z12  CONST_47  H26   C26  C25  C31    180.00   0.0  0
 Z12  CONST_48  H27   C27  C28  C30    180.00   0.0  0
 Z12  CONST_49  H30   C30  C28  C27    180.00   0.0  0
 Z12  CONST_50  H12   C12  C13  C14    180.00   0.0  0
 Z12  CONST_51  H14   C14  C15  C17    180.00   0.0  0
 Z12  CONST_52  H9    C9   C8   C7     180.00   0.0  0
 Z12  CONST_53  H1    C1   C6   C7       0.00   0.0  0
 Z12  CONST_54  H2    C2   C1   C6     180.00   0.0  0
 Z12  CONST_55  H4    C4   C5   C6     180.00   0.0  0
 Z12  CONST_56  H7    C7   C6   C1       0.00   0.0  0
 Z12  CONST_57  H3    C3   C2   C1     180.00   0.0  0
 Z12  Var_01    C7    C8   O11  C17   -172.18  30.0  2
 Z12  Var_02    O21   S20  C25  C31     48.93  30.0  2
 Z12  Var_03    C13   N23  S20  C25    -50.38  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
 Z12  plan-1  CL32  0.020
 Z12  plan-1  C31   0.020
 Z12  plan-1  C30   0.020
 Z12  plan-1  C28   0.020
 Z12  plan-1  CL29  0.020
 Z12  plan-1  C27   0.020
 Z12  plan-1  C26   0.020
 Z12  plan-1  C25   0.020
 Z12  plan-1  S20   0.020
 Z12  plan-1  H30   0.020
 Z12  plan-1  H27   0.020
 Z12  plan-1  H26   0.020
 Z12  plan-2  N23   0.020
 Z12  plan-2  C13   0.020
 Z12  plan-2  C14   0.020
 Z12  plan-2  C15   0.020
 Z12  plan-2  CL16  0.020
 Z12  plan-2  C17   0.020
 Z12  plan-2  C18   0.020
 Z12  plan-2  CL19  0.020
 Z12  plan-2  C12   0.020
 Z12  plan-2  O11   0.020
 Z12  plan-2  H14   0.020
 Z12  plan-2  H12   0.020
 Z12  plan-3  O11   0.020
 Z12  plan-3  C8    0.020
 Z12  plan-3  C7    0.020
 Z12  plan-3  C6    0.020
 Z12  plan-3  C1    0.020
 Z12  plan-3  C9    0.020
 Z12  plan-3  N10   0.020
 Z12  plan-3  C5    0.020
 Z12  plan-3  C4    0.020
 Z12  plan-3  C3    0.020
 Z12  plan-3  C2    0.020
 Z12  plan-3  H7    0.020
 Z12  plan-3  H1    0.020
 Z12  plan-3  H9    0.020
 Z12  plan-3  H4    0.020
 Z12  plan-3  H3    0.020
 Z12  plan-3  H2    0.020
 Z12  plan-4  S20   0.020
 Z12  plan-4  N23   0.020
 Z12  plan-4  C13   0.020
 Z12  plan-4  HN23  0.020

