# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:05:47 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
#
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
 IQK  IQK  N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)  ligand  56  34  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IQK
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
 IQK  C1    C  CH3   0  -0.441  -4.5027   2.5079  -2.7123
 IQK  N1    N  NC1   0  -0.814  -1.6480  -2.1665   1.9777
 IQK  O1    O  O2    0  -0.459  -4.6946   1.1070  -2.6157
 IQK  S1    S  S     0   1.358  -3.2818  -1.8949   2.2090
 IQK  C2    C  CR6   0   0.408  -4.3997   0.4916  -1.4668
 IQK  N2    N  NC1   0  -0.816   1.7465   2.3202   1.8194
 IQK  O2    O  O2    0  -0.459   4.6525  -1.2520  -2.6323
 IQK  S2    S  S     0   1.357   3.3827   2.0498   2.0335
 IQK  C3    C  CR16  0  -0.327  -4.6055  -0.8930  -1.4391
 IQK  O3    O  OS    0  -0.653   4.0005   3.3581   1.9038
 IQK  C4    C  CR16  0  -0.223  -4.3094  -1.6179  -0.3062
 IQK  O4    O  OS    0  -0.641   3.5241   1.2885   3.2605
 IQK  C5    C  CR6   0  -0.235  -3.8188  -0.9621   0.8207
 IQK  O5    O  OS    0  -0.653  -3.8903  -3.2133   2.1705
 IQK  C6    C  CR6   0   0.210  -0.7849  -1.0470   1.8847
 IQK  O6    O  OS    0  -0.642  -3.4035  -1.0637   3.3922
 IQK  C7    C  CR66  0   0.137  -0.3860  -0.5311   0.6184
 IQK  C8    C  CR16  0  -0.306  -0.7960  -1.1164  -0.6019
 IQK  C9    C  CR16  0  -0.239  -0.3960  -0.5990  -1.8014
 IQK  C10   C  CR16  0  -0.240   0.4370   0.5332  -1.8410
 IQK  C11   C  CR16  0  -0.301   0.8514   1.1220  -0.6801
 IQK  C12   C  CR66  0   0.138   0.4578   0.6120   0.5784
 IQK  C13   C  CR6   0   0.211   0.8754   1.2027   1.8054
 IQK  C14   C  CR6   0  -0.234   3.8843   1.0310   0.6930
 IQK  C15   C  CR16  0  -0.225   4.3424   1.6132  -0.4869
 IQK  C16   C  CR16  0  -0.326   4.6039   0.8178  -1.5803
 IQK  C17   C  CR6   0   0.408   4.3966  -0.5653  -1.5151
 IQK  C18   C  CH3   0  -0.441   4.4440  -2.6539  -2.6381
 IQK  C19   C  CR16  0  -0.363   3.9540  -1.1425  -0.3246
 IQK  C20   C  CR16  0  -0.201   3.6971  -0.3413   0.7746
 IQK  C21   C  CR16  0  -0.278   0.4658   0.6799   3.0026
 IQK  C22   C  CR16  0  -0.280  -0.3604  -0.4524   3.0426
 IQK  C23   C  CR16  0  -0.203  -3.6308   0.4127   0.8100
 IQK  C24   C  CR16  0  -0.362  -3.9202   1.1427  -0.3299
 IQK  H1    H  HCH3  0   0.234  -3.4571   2.7852  -2.5602
 IQK  H1A   H  HCH3  0   0.266  -4.7975   2.7885  -3.7195
 IQK  H1B   H  HCH3  0   0.236  -5.1231   3.0524  -1.9970
 IQK  HN1   H  HNC1  0   0.418  -1.4855  -2.9082   1.3046
 IQK  HN2   H  HNC1  0   0.417   1.5714   3.0319   1.1174
 IQK  H3    H  HCR6  0   0.278  -4.9951  -1.3912  -2.3173
 IQK  H4    H  HCR6  0   0.285  -4.4622  -2.6888  -0.3057
 IQK  H8    H  HCR6  0   0.238  -1.4411  -1.9839  -0.6033
 IQK  H9    H  HCR6  0   0.260  -0.7251  -1.0587  -2.7236
 IQK  H10   H  HCR6  0   0.261   0.7546   0.9360  -2.7934
 IQK  H11   H  HCR6  0   0.233   1.4963   1.9873  -0.7406
 IQK  H15   H  HCR6  0   0.286   4.4952   2.6816  -0.5592
 IQK  H16   H  HCR6  0   0.278   4.9655   1.2598  -2.4995
 IQK  H18   H  HCH3  0   0.266   4.6978  -2.9972  -3.6370
 IQK  H18A  H  HCH3  0   0.237   5.0858  -3.1624  -1.9153
 IQK  H18B  H  HCH3  0   0.233   3.4022  -2.9089  -2.4310
 IQK  H19   H  HCR6  0   0.292   3.7984  -2.2082  -0.2348
 IQK  H20   H  HCR6  0   0.287   3.3485  -0.8025   1.6887
 IQK  H21   H  HCR6  0   0.273   0.7798   1.1433   3.9271
 IQK  H22   H  HCR6  0   0.275  -0.6597  -0.8610   3.9971
 IQK  H23   H  HCR6  0   0.290  -3.2552   0.9301   1.6825
 IQK  H24   H  HCR6  0   0.293  -3.7603   2.2114  -0.3135

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
 IQK  C1   O1    single    1.417  0.020  1.417
 IQK  N1   S1    single    1.672  0.020  1.672
 IQK  N1   C6    single    1.417  0.020  1.417
 IQK  O1   C2    single    1.336  0.020  1.336
 IQK  S1   C5    single    1.757  0.020  1.757
 IQK  S1   O5    double    1.453  0.020  1.453
 IQK  S1   O6    double    1.451  0.020  1.451
 IQK  C2   C3    aromatic  1.400  0.020  1.400
 IQK  C2   C24   aromatic  1.395  0.020  1.395
 IQK  N2   S2    single    1.672  0.020  1.672
 IQK  N2   C13   single    1.417  0.020  1.417
 IQK  O2   C17   single    1.336  0.020  1.336
 IQK  O2   C18   single    1.417  0.020  1.417
 IQK  S2   O3    double    1.453  0.020  1.453
 IQK  S2   O4    double    1.451  0.020  1.451
 IQK  S2   C14   single    1.757  0.020  1.757
 IQK  C3   C4    aromatic  1.377  0.020  1.377
 IQK  C4   C5    aromatic  1.393  0.020  1.393
 IQK  C5   C23   aromatic  1.388  0.020  1.388
 IQK  C6   C7    aromatic  1.424  0.020  1.424
 IQK  C6   C22   aromatic  1.369  0.020  1.369
 IQK  C7   C8    aromatic  1.414  0.020  1.414
 IQK  C7   C12   aromatic  1.421  0.020  1.421
 IQK  C8   C9    aromatic  1.366  0.020  1.366
 IQK  C9   C10   aromatic  1.406  0.020  1.406
 IQK  C10  C11   aromatic  1.366  0.020  1.366
 IQK  C11  C12   aromatic  1.414  0.020  1.414
 IQK  C12  C13   aromatic  1.424  0.020  1.424
 IQK  C13  C21   aromatic  1.369  0.020  1.369
 IQK  C14  C15   aromatic  1.393  0.020  1.393
 IQK  C14  C20   aromatic  1.387  0.020  1.387
 IQK  C15  C16   aromatic  1.377  0.020  1.377
 IQK  C16  C17   aromatic  1.400  0.020  1.400
 IQK  C17  C19   aromatic  1.395  0.020  1.395
 IQK  C19  C20   aromatic  1.384  0.020  1.384
 IQK  C21  C22   aromatic  1.402  0.020  1.402
 IQK  C23  C24   aromatic  1.384  0.020  1.384
 IQK  C1   H1    single    0.970  0.020  1.090
 IQK  C1   H1A   single    0.970  0.020  1.090
 IQK  C1   H1B   single    0.970  0.020  1.090
 IQK  N1   HN1   single    0.890  0.020  1.040
 IQK  N2   HN2   single    0.890  0.020  1.040
 IQK  C3   H3    single    0.930  0.020  1.080
 IQK  C4   H4    single    0.930  0.020  1.080
 IQK  C8   H8    single    0.930  0.020  1.080
 IQK  C9   H9    single    0.930  0.020  1.080
 IQK  C10  H10   single    0.930  0.020  1.080
 IQK  C11  H11   single    0.930  0.020  1.080
 IQK  C15  H15   single    0.930  0.020  1.080
 IQK  C16  H16   single    0.930  0.020  1.080
 IQK  C18  H18   single    0.970  0.020  1.090
 IQK  C18  H18A  single    0.970  0.020  1.090
 IQK  C18  H18B  single    0.970  0.020  1.090
 IQK  C19  H19   single    0.930  0.020  1.080
 IQK  C20  H20   single    0.930  0.020  1.080
 IQK  C21  H21   single    0.930  0.020  1.080
 IQK  C22  H22   single    0.930  0.020  1.080
 IQK  C23  H23   single    0.930  0.020  1.080
 IQK  C24  H24   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
 IQK  H1B   C1   H1A   108.92  3.000
 IQK  H1B   C1   H1    109.02  3.000
 IQK  H1A   C1   H1    108.86  3.000
 IQK  H1B   C1   O1    111.79  3.000
 IQK  H1A   C1   O1    106.37  3.000
 IQK  H1    C1   O1    111.78  3.000
 IQK  HN1   N1   C6    115.88  3.000
 IQK  HN1   N1   S1    111.53  3.000
 IQK  C6    N1   S1    118.42  3.000
 IQK  C2    O1   C1    118.95  3.000
 IQK  O6    S1   O5    120.43  3.000
 IQK  O6    S1   C5    108.34  3.000
 IQK  O5    S1   C5    109.45  3.000
 IQK  O6    S1   N1    106.72  3.000
 IQK  O5    S1   N1    104.96  3.000
 IQK  C5    S1   N1    105.99  3.000
 IQK  C24   C2   C3    119.73  3.000
 IQK  C24   C2   O1    124.16  3.000
 IQK  C3    C2   O1    116.11  3.000
 IQK  HN2   N2   C13   116.12  3.000
 IQK  HN2   N2   S2    111.76  3.000
 IQK  C13   N2   S2    118.38  3.000
 IQK  C18   O2   C17   118.92  3.000
 IQK  C14   S2   O4    108.25  3.000
 IQK  C14   S2   O3    109.44  3.000
 IQK  O4    S2   O3    120.44  3.000
 IQK  C14   S2   N2    105.98  3.000
 IQK  O4    S2   N2    106.76  3.000
 IQK  O3    S2   N2    105.01  3.000
 IQK  H3    C3   C4    120.18  3.000
 IQK  H3    C3   C2    119.48  3.000
 IQK  C4    C3   C2    120.35  3.000
 IQK  H4    C4   C5    121.02  3.000
 IQK  H4    C4   C3    119.41  3.000
 IQK  C5    C4   C3    119.56  3.000
 IQK  C23   C5   C4    120.52  3.000
 IQK  C23   C5   S1    119.39  3.000
 IQK  C4    C5   S1    119.80  3.000
 IQK  C22   C6   C7    120.51  3.000
 IQK  C22   C6   N1    118.47  3.000
 IQK  C7    C6   N1    121.01  3.000
 IQK  C12   C7   C8    118.73  3.000
 IQK  C12   C7   C6    118.86  3.000
 IQK  C8    C7   C6    122.41  3.000
 IQK  H8    C8   C9    118.52  3.000
 IQK  H8    C8   C7    120.41  3.000
 IQK  C9    C8   C7    121.06  3.000
 IQK  H9    C9   C10   119.89  3.000
 IQK  H9    C9   C8    119.90  3.000
 IQK  C10   C9   C8    120.21  3.000
 IQK  H10   C10  C11   119.91  3.000
 IQK  H10   C10  C9    119.90  3.000
 IQK  C11   C10  C9    120.19  3.000
 IQK  H11   C11  C12   120.32  3.000
 IQK  H11   C11  C10   118.58  3.000
 IQK  C12   C11  C10   121.10  3.000
 IQK  C13   C12  C11   122.38  3.000
 IQK  C13   C12  C7    118.90  3.000
 IQK  C11   C12  C7    118.71  3.000
 IQK  C21   C13  C12   120.48  3.000
 IQK  C21   C13  N2    118.45  3.000
 IQK  C12   C13  N2    121.05  3.000
 IQK  C20   C14  C15   120.50  3.000
 IQK  C20   C14  S2    119.35  3.000
 IQK  C15   C14  S2    119.85  3.000
 IQK  H15   C15  C16   119.37  3.000
 IQK  H15   C15  C14   121.06  3.000
 IQK  C16   C15  C14   119.57  3.000
 IQK  H16   C16  C17   119.50  3.000
 IQK  H16   C16  C15   120.13  3.000
 IQK  C17   C16  C15   120.36  3.000
 IQK  C19   C17  C16   119.70  3.000
 IQK  C19   C17  O2    124.17  3.000
 IQK  C16   C17  O2    116.13  3.000
 IQK  H18B  C18  H18A  109.04  3.000
 IQK  H18B  C18  H18   108.87  3.000
 IQK  H18A  C18  H18   108.92  3.000
 IQK  H18B  C18  O2    111.75  3.000
 IQK  H18A  C18  O2    111.80  3.000
 IQK  H18   C18  O2    106.37  3.000
 IQK  H19   C19  C20   118.56  3.000
 IQK  H19   C19  C17   121.64  3.000
 IQK  C20   C19  C17   119.80  3.000
 IQK  H20   C20  C19   118.95  3.000
 IQK  H20   C20  C14   120.99  3.000
 IQK  C19   C20  C14   120.05  3.000
 IQK  H21   C21  C22   119.54  3.000
 IQK  H21   C21  C13   119.83  3.000
 IQK  C22   C21  C13   120.63  3.000
 IQK  H22   C22  C21   119.59  3.000
 IQK  H22   C22  C6    119.80  3.000
 IQK  C21   C22  C6    120.62  3.000
 IQK  H23   C23  C24   118.99  3.000
 IQK  H23   C23  C5    120.98  3.000
 IQK  C24   C23  C5    120.03  3.000
 IQK  H24   C24  C23   118.56  3.000
 IQK  H24   C24  C2    121.65  3.000
 IQK  C23   C24  C2    119.79  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
 IQK  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 IQK  CONST_02  C5   C23  C24  C2      0.00   0.0  0
 IQK  CONST_03  C23  C24  C2   C3      0.00   0.0  0
 IQK  CONST_04  C23  C5   C4   C3      0.00   0.0  0
 IQK  CONST_05  C24  C2   C3   C4      0.00   0.0  0
 IQK  CONST_06  C24  C23  C5   C4      0.00   0.0  0
 IQK  CONST_07  C9   C8   C7   C6    180.00   0.0  0
 IQK  CONST_08  C11  C12  C7   C6    180.00   0.0  0
 IQK  CONST_09  C13  C12  C7   C6      0.00   0.0  0
 IQK  CONST_10  C13  C21  C22  C6      0.00   0.0  0
 IQK  CONST_11  C21  C22  C6   C7      0.00   0.0  0
 IQK  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 IQK  CONST_13  C10  C11  C12  C7      0.00   0.0  0
 IQK  CONST_14  C21  C13  C12  C7      0.00   0.0  0
 IQK  CONST_15  C22  C6   C7   C8    180.00   0.0  0
 IQK  CONST_16  C11  C12  C7   C8      0.00   0.0  0
 IQK  CONST_17  C13  C12  C7   C8    180.00   0.0  0
 IQK  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 IQK  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 IQK  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 IQK  CONST_21  C13  C12  C11  C10   180.00   0.0  0
 IQK  CONST_22  C21  C13  C12  C11   180.00   0.0  0
 IQK  CONST_23  C22  C6   C7   C12     0.00   0.0  0
 IQK  CONST_24  C22  C21  C13  C12     0.00   0.0  0
 IQK  CONST_25  C17  C16  C15  C14     0.00   0.0  0
 IQK  CONST_26  C17  C19  C20  C14     0.00   0.0  0
 IQK  CONST_27  C19  C20  C14  C15     0.00   0.0  0
 IQK  CONST_28  C19  C17  C16  C15     0.00   0.0  0
 IQK  CONST_29  C20  C14  C15  C16     0.00   0.0  0
 IQK  CONST_30  C20  C19  C17  C16     0.00   0.0  0
 IQK  CONST_31  C8   C7   C6   N1      0.00   0.0  0
 IQK  CONST_32  C12  C7   C6   N1    180.00   0.0  0
 IQK  CONST_33  C21  C22  C6   N1    180.00   0.0  0
 IQK  CONST_34  C4   C3   C2   O1    180.00   0.0  0
 IQK  CONST_35  C23  C24  C2   O1    180.00   0.0  0
 IQK  CONST_36  C3   C4   C5   S1    180.00   0.0  0
 IQK  CONST_37  C24  C23  C5   S1    180.00   0.0  0
 IQK  CONST_38  C7   C12  C13  N2    180.00   0.0  0
 IQK  CONST_39  C11  C12  C13  N2      0.00   0.0  0
 IQK  CONST_40  C22  C21  C13  N2    180.00   0.0  0
 IQK  CONST_41  C15  C16  C17  O2    180.00   0.0  0
 IQK  CONST_42  C20  C19  C17  O2    180.00   0.0  0
 IQK  CONST_43  C16  C15  C14  S2    180.00   0.0  0
 IQK  CONST_44  C19  C20  C14  S2    180.00   0.0  0
 IQK  CONST_45  H4   C4   C3   C2    180.00   0.0  0
 IQK  CONST_46  H23  C23  C24  C2    180.00   0.0  0
 IQK  CONST_47  H24  C24  C2   C3    180.00   0.0  0
 IQK  CONST_48  H3   C3   C4   C5    180.00   0.0  0
 IQK  CONST_49  H8   C8   C7   C6      0.00   0.0  0
 IQK  CONST_50  H21  C21  C22  C6    180.00   0.0  0
 IQK  CONST_51  H22  C22  C6   C7    180.00   0.0  0
 IQK  CONST_52  H9   C9   C8   C7    180.00   0.0  0
 IQK  CONST_53  H11  C11  C12  C7    180.00   0.0  0
 IQK  CONST_54  H10  C10  C9   C8    180.00   0.0  0
 IQK  CONST_55  H16  C16  C15  C14   180.00   0.0  0
 IQK  CONST_56  H19  C19  C20  C14   180.00   0.0  0
 IQK  CONST_57  H20  C20  C14  C15   180.00   0.0  0
 IQK  CONST_58  H15  C15  C16  C17   180.00   0.0  0
 IQK  Var_01    C3   C2   O1   C1   -179.70  30.0  2
 IQK  Var_02    C4   C5   S1   N1     91.29  30.0  2
 IQK  Var_03    C15  C14  S2   N2     90.60  30.0  2
 IQK  Var_04    C6   N1   S1   C5     60.49  30.0  1
 IQK  Var_05    C14  S2   N2   C13    60.21  30.0  3
 IQK  Var_06    C19  C17  O2   C18     1.24  30.0  2
 IQK  Var_07    H1   C1   O1   C2     61.03  30.0  3
 IQK  Var_08    H18  C18  O2   C17   179.19  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
 IQK  plan-1  O1   0.020
 IQK  plan-1  S1   0.020
 IQK  plan-1  C2   0.020
 IQK  plan-1  C3   0.020
 IQK  plan-1  C4   0.020
 IQK  plan-1  C5   0.020
 IQK  plan-1  C23  0.020
 IQK  plan-1  C24  0.020
 IQK  plan-1  H3   0.020
 IQK  plan-1  H4   0.020
 IQK  plan-1  H23  0.020
 IQK  plan-1  H24  0.020
 IQK  plan-2  O2   0.020
 IQK  plan-2  S2   0.020
 IQK  plan-2  C14  0.020
 IQK  plan-2  C15  0.020
 IQK  plan-2  C16  0.020
 IQK  plan-2  C17  0.020
 IQK  plan-2  C19  0.020
 IQK  plan-2  C20  0.020
 IQK  plan-2  H15  0.020
 IQK  plan-2  H16  0.020
 IQK  plan-2  H19  0.020
 IQK  plan-2  H20  0.020
 IQK  plan-3  N1   0.020
 IQK  plan-3  N2   0.020
 IQK  plan-3  C6   0.020
 IQK  plan-3  C7   0.020
 IQK  plan-3  C8   0.020
 IQK  plan-3  C9   0.020
 IQK  plan-3  C10  0.020
 IQK  plan-3  C11  0.020
 IQK  plan-3  C12  0.020
 IQK  plan-3  C13  0.020
 IQK  plan-3  C21  0.020
 IQK  plan-3  C22  0.020
 IQK  plan-3  H8   0.020
 IQK  plan-3  H9   0.020
 IQK  plan-3  H10  0.020
 IQK  plan-3  H11  0.020
 IQK  plan-3  H21  0.020
 IQK  plan-3  H22  0.020
 IQK  plan-4  N1   0.020
 IQK  plan-4  S1   0.020
 IQK  plan-4  C6   0.020
 IQK  plan-4  HN1  0.020
 IQK  plan-5  N2   0.020
 IQK  plan-5  S2   0.020
 IQK  plan-5  C13  0.020
 IQK  plan-5  HN2  0.020

