# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:32:52 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(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
 93Y  93Y  N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)  ligand  58  34  .  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_93Y
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
 93Y  C5    C   C     0   0.784  -5.4039  -1.2475  -0.4508
 93Y  C6    C   C     0   0.785   5.7214  -1.2486   0.0797
 93Y  C7    C   CR6   0  -0.200  -8.3556  -0.0625   0.2380
 93Y  C8    C   CR6   0  -0.200   8.5059   0.3935   0.5407
 93Y  C14   C   CR16  0  -0.175   8.7505   0.8640  -0.7392
 93Y  C13   C   CR16  0  -0.186  -8.3942   1.3139   0.0588
 93Y  C19   C   CR6   0  -0.030  -8.7032   2.1027   1.1525
 93Y  C20   C   CR6   0  -0.031   8.9226   2.2284  -0.9057
 93Y  C23   C   CR16  0  -0.207  -8.6242  -0.6544   1.4609
 93Y  C24   C   CR16  0  -0.218   8.4326   1.2404   1.6379
 93Y  C25   C   CR16  0  -0.253  -8.9408   0.1626   2.5366
 93Y  C26   C   CR16  0  -0.252   8.6009   2.6008   1.4382
 93Y  C27   C   CH2   0  -0.233   3.3327  -1.2605  -0.4197
 93Y  C28   C   CH2   0  -0.234  -3.0198  -1.2128   0.0839
 93Y  C29   C   CR16  0  -0.192  -8.9804   1.5403   2.3911
 93Y  C30   C   CR16  0  -0.192   8.8471   3.1025   0.1681
 93Y  C31   C   CH2   0  -0.470  -1.7129  -1.1058  -0.6847
 93Y  C32   C   CH2   0  -0.472   2.0288  -1.3743   0.3528
 93Y  C33   C   CH2   0  -0.419  -0.5004  -1.3029   0.2142
 93Y  C34   C   CH2   0  -0.419   0.8145  -1.1900  -0.5464
 93Y  N17   N   NH1   0  -0.673  -4.1415  -0.9721  -0.8035
 93Y  N18   N   NH1   0  -0.674   4.4594  -1.4673   0.4702
 93Y  N3    N   NC1   0  -0.847   6.6738  -1.5473   1.0537
 93Y  N4    N   NC1   0  -0.848  -6.3501  -0.8702  -1.4032
 93Y  O10   O   OS    0  -0.625   8.7027  -2.0474  -0.3982
 93Y  O11   O   OS    0  -0.646   8.8991  -1.6942   2.0784
 93Y  O12   O   OS    0  -0.624  -8.2749  -2.4468  -0.8479
 93Y  O15   O   O     0  -0.499  -5.7411  -1.7811   0.5900
 93Y  O16   O   O     0  -0.499   6.0523  -0.8163  -1.0091
 93Y  O9    O   OS    0  -0.646  -8.5781  -0.4580  -2.3457
 93Y  S1    S   S     0   1.398  -7.9815  -1.0679  -1.1712
 93Y  S2    S   S     0   1.397   8.3021  -1.3459   0.8024
 93Y  CL21  CL  CL    0  -0.106  -8.7549   3.8202   0.9666
 93Y  CL22  CL  CL    0  -0.107   9.2365   2.8491  -2.4882
 93Y  H1    H   HCR6  0   0.304   8.8087   0.1933  -1.5840
 93Y  H2    H   HCR6  0   0.309  -8.1883   1.7666  -0.9019
 93Y  H3    H   HCR6  0   0.289  -8.5929  -1.7272   1.5814
 93Y  H4    H   HCR6  0   0.294   8.2466   0.8584   2.6324
 93Y  H5    H   HCR6  0   0.286  -9.1595  -0.2775   3.4996
 93Y  H6    H   HCR6  0   0.287   8.5451   3.2798   2.2774
 93Y  H7    H   HCH2  0   0.234   3.3480  -1.9925  -1.2334
 93Y  H8    H   HCH2  0   0.240   3.4075  -0.2712  -0.8754
 93Y  H9    H   HCH2  0   0.241  -3.1135  -2.2084   0.5209
 93Y  H10   H   HCH2  0   0.233  -3.0250  -0.4955   0.9110
 93Y  H11   H   HCR6  0   0.295  -9.2264   2.1711   3.2342
 93Y  H12   H   HCR6  0   0.296   8.9800   4.1650   0.0181
 93Y  H13   H   HCH2  0   0.234  -1.7041  -1.8477  -1.4888
 93Y  H14   H   HCH2  0   0.229  -1.6528  -0.1228  -1.1640
 93Y  H15   H   HCH2  0   0.231   1.9777  -2.3546   0.8383
 93Y  H16   H   HCH2  0   0.234   2.0145  -0.6269   1.1520
 93Y  H17   H   HCH2  0   0.220  -0.5183  -0.5616   1.0201
 93Y  H18   H   HCH2  0   0.220  -0.5570  -2.2833   0.6985
 93Y  H19   H   HCH2  0   0.220   0.8669  -0.2122  -1.0366
 93Y  H20   H   HCH2  0   0.220   0.8355  -1.9360  -1.3477
 93Y  H21   H   HNH1  0   0.406  -3.9640  -0.4426  -1.6426
 93Y  H22   H   HNH1  0   0.407   4.2825  -1.9298   1.3480
 93Y  H23   H   HNC1  0   0.442   6.4061  -1.7739   2.0041
 93Y  H24   H   HNC1  0   0.442  -6.0901  -0.3522  -2.2342

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
 93Y  O12  S1    double    1.446  0.020  1.446
 93Y  C23  C25   aromatic  1.387  0.020  1.387
 93Y  C23  C7    aromatic  1.385  0.020  1.385
 93Y  C25  C29   aromatic  1.386  0.020  1.386
 93Y  S1   C7    single    1.771  0.020  1.771
 93Y  S1   O9    double    1.452  0.020  1.452
 93Y  S1   N4    single    1.660  0.020  1.660
 93Y  C7   C13   aromatic  1.389  0.020  1.389
 93Y  C29  C19   aromatic  1.388  0.020  1.388
 93Y  C13  C19   aromatic  1.383  0.020  1.383
 93Y  C19  CL21  single    1.728  0.020  1.728
 93Y  N4   C5    single    1.395  0.020  1.395
 93Y  C5   O15   double    1.217  0.020  1.217
 93Y  C5   N17   single    1.339  0.020  1.339
 93Y  N17  C28   single    1.450  0.020  1.450
 93Y  C28  C31   single    1.520  0.020  1.520
 93Y  C33  C31   single    1.522  0.020  1.522
 93Y  C33  C34   single    1.523  0.020  1.523
 93Y  C32  C34   single    1.522  0.020  1.522
 93Y  C32  C27   single    1.520  0.020  1.520
 93Y  C27  N18   single    1.451  0.020  1.451
 93Y  N18  C6    single    1.339  0.020  1.339
 93Y  C6   O16   double    1.217  0.020  1.217
 93Y  C6   N3    single    1.395  0.020  1.395
 93Y  N3   S2    single    1.660  0.020  1.660
 93Y  S2   C8    single    1.771  0.020  1.771
 93Y  S2   O10   double    1.447  0.020  1.447
 93Y  S2   O11   double    1.451  0.020  1.451
 93Y  C8   C24   aromatic  1.388  0.020  1.388
 93Y  C8   C14   aromatic  1.385  0.020  1.385
 93Y  C24  C26   aromatic  1.385  0.020  1.385
 93Y  C14  C20   aromatic  1.385  0.020  1.385
 93Y  C26  C30   aromatic  1.388  0.020  1.388
 93Y  C20  C30   aromatic  1.387  0.020  1.387
 93Y  C20  CL22  single    1.729  0.020  1.729
 93Y  C14  H1    single    0.930  0.020  1.080
 93Y  C13  H2    single    0.930  0.020  1.080
 93Y  C23  H3    single    0.930  0.020  1.080
 93Y  C24  H4    single    0.930  0.020  1.080
 93Y  C25  H5    single    0.930  0.020  1.080
 93Y  C26  H6    single    0.930  0.020  1.080
 93Y  C27  H7    single    0.970  0.020  1.090
 93Y  C27  H8    single    0.970  0.020  1.090
 93Y  C28  H9    single    0.970  0.020  1.090
 93Y  C28  H10   single    0.970  0.020  1.090
 93Y  C29  H11   single    0.930  0.020  1.080
 93Y  C30  H12   single    0.930  0.020  1.080
 93Y  C31  H13   single    0.970  0.020  1.090
 93Y  C31  H14   single    0.970  0.020  1.090
 93Y  C32  H15   single    0.970  0.020  1.090
 93Y  C32  H16   single    0.970  0.020  1.090
 93Y  C33  H17   single    0.970  0.020  1.090
 93Y  C33  H18   single    0.970  0.020  1.090
 93Y  C34  H19   single    0.970  0.020  1.090
 93Y  C34  H20   single    0.970  0.020  1.090
 93Y  N17  H21   single    0.860  0.020  1.020
 93Y  N18  H22   single    0.860  0.020  1.020
 93Y  N3   H23   single    0.860  0.020  1.020
 93Y  N4   H24   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
 93Y  O15   C5   N4   120.97  3.000
 93Y  O15   C5   N17  125.20  3.000
 93Y  N4    C5   N17  113.83  3.000
 93Y  O16   C6   N3   121.01  3.000
 93Y  N3    C6   N18  113.89  3.000
 93Y  O16   C6   N18  125.10  3.000
 93Y  S1    C7   C23  120.06  3.000
 93Y  S1    C7   C13  117.77  3.000
 93Y  C23   C7   C13  122.15  3.000
 93Y  S2    C8   C24  118.46  3.000
 93Y  C24   C8   C14  122.17  3.000
 93Y  S2    C8   C14  119.37  3.000
 93Y  H1    C14  C20  120.72  3.000
 93Y  H1    C14  C8   121.41  3.000
 93Y  C20   C14  C8   117.87  3.000
 93Y  H2    C13  C19  120.40  3.000
 93Y  H2    C13  C7   121.61  3.000
 93Y  C19   C13  C7   118.00  3.000
 93Y  CL21  C19  C29  119.51  3.000
 93Y  CL21  C19  C13  119.23  3.000
 93Y  C29   C19  C13  121.26  3.000
 93Y  CL22  C20  C30  119.50  3.000
 93Y  CL22  C20  C14  119.10  3.000
 93Y  C30   C20  C14  121.40  3.000
 93Y  H3    C23  C25  120.34  3.000
 93Y  H3    C23  C7   121.16  3.000
 93Y  C25   C23  C7   118.50  3.000
 93Y  H4    C24  C26  120.03  3.000
 93Y  H4    C24  C8   121.37  3.000
 93Y  C26   C24  C8   118.61  3.000
 93Y  H5    C25  C29  119.50  3.000
 93Y  H5    C25  C23  119.80  3.000
 93Y  C29   C25  C23  120.70  3.000
 93Y  H6    C26  C30  119.52  3.000
 93Y  H6    C26  C24  119.91  3.000
 93Y  C30   C26  C24  120.57  3.000
 93Y  H8    C27  H7   107.14  3.000
 93Y  H8    C27  N18  109.39  3.000
 93Y  H7    C27  N18  110.47  3.000
 93Y  H8    C27  C32  109.81  3.000
 93Y  H7    C27  C32  109.87  3.000
 93Y  N18   C27  C32  110.12  3.000
 93Y  H10   C28  H9   107.15  3.000
 93Y  H10   C28  N17  110.47  3.000
 93Y  H9    C28  N17  109.27  3.000
 93Y  H10   C28  C31  109.87  3.000
 93Y  H9    C28  C31  109.91  3.000
 93Y  N17   C28  C31  110.12  3.000
 93Y  H11   C29  C25  120.30  3.000
 93Y  H11   C29  C19  120.32  3.000
 93Y  C25   C29  C19  119.38  3.000
 93Y  H12   C30  C26  120.26  3.000
 93Y  H12   C30  C20  120.36  3.000
 93Y  C26   C30  C20  119.38  3.000
 93Y  H14   C31  H13  106.65  3.000
 93Y  H14   C31  C33  109.32  3.000
 93Y  H13   C31  C33  109.87  3.000
 93Y  H14   C31  C28  109.37  3.000
 93Y  H13   C31  C28  109.31  3.000
 93Y  C33   C31  C28  112.16  3.000
 93Y  H16   C32  H15  106.68  3.000
 93Y  H16   C32  C34  109.77  3.000
 93Y  H15   C32  C34  109.45  3.000
 93Y  H16   C32  C27  109.35  3.000
 93Y  H15   C32  C27  109.42  3.000
 93Y  C34   C32  C27  112.03  3.000
 93Y  H18   C33  H17  106.25  3.000
 93Y  H18   C33  C34  109.38  3.000
 93Y  H17   C33  C34  109.36  3.000
 93Y  H18   C33  C31  109.63  3.000
 93Y  H17   C33  C31  109.51  3.000
 93Y  C34   C33  C31  112.53  3.000
 93Y  H20   C34  H19  106.25  3.000
 93Y  H20   C34  C33  109.36  3.000
 93Y  H19   C34  C33  109.33  3.000
 93Y  H20   C34  C32  109.54  3.000
 93Y  H19   C34  C32  109.53  3.000
 93Y  C33   C34  C32  112.62  3.000
 93Y  H21   N17  C28  117.40  3.000
 93Y  H21   N17  C5   119.56  3.000
 93Y  C28   N17  C5   122.26  3.000
 93Y  H22   N18  C27  117.61  3.000
 93Y  H22   N18  C6   119.63  3.000
 93Y  C27   N18  C6   122.00  3.000
 93Y  H23   N3   S2   115.37  3.000
 93Y  H23   N3   C6   121.51  3.000
 93Y  S2    N3   C6   122.56  3.000
 93Y  H24   N4   S1   115.33  3.000
 93Y  H24   N4   C5   121.63  3.000
 93Y  S1    N4   C5   122.64  3.000
 93Y  O9    S1   O12  119.87  3.000
 93Y  O9    S1   N4   103.94  3.000
 93Y  O12   S1   N4   110.13  3.000
 93Y  N4    S1   C7   104.55  3.000
 93Y  O9    S1   C7   108.57  3.000
 93Y  O12   S1   C7   108.69  3.000
 93Y  O11   S2   O10  119.95  3.000
 93Y  O11   S2   N3   103.96  3.000
 93Y  O10   S2   N3   109.78  3.000
 93Y  O11   S2   C8   108.56  3.000
 93Y  O10   S2   C8   108.77  3.000
 93Y  N3    S2   C8   104.74  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
 93Y  CONST_01  C29   C25  C23  C7      0.00   0.0  0
 93Y  CONST_02  C29   C19  C13  C7      0.00   0.0  0
 93Y  CONST_03  C30   C26  C24  C8      0.00   0.0  0
 93Y  CONST_04  C30   C20  C14  C8      0.00   0.0  0
 93Y  CONST_05  C26   C24  C8   C14     0.00   0.0  0
 93Y  CONST_06  C26   C30  C20  C14     0.00   0.0  0
 93Y  CONST_07  C25   C23  C7   C13     0.00   0.0  0
 93Y  CONST_08  C25   C29  C19  C13     0.00   0.0  0
 93Y  CONST_09  C23   C25  C29  C19     0.00   0.0  0
 93Y  CONST_10  C23   C7   C13  C19     0.00   0.0  0
 93Y  CONST_11  C24   C8   C14  C20     0.00   0.0  0
 93Y  CONST_12  C24   C26  C30  C20     0.00   0.0  0
 93Y  CONST_13  CL21  C19  C13  C7    180.00   0.0  0
 93Y  CONST_14  CL22  C20  C14  C8    180.00   0.0  0
 93Y  CONST_15  S1    C7   C13  C19   180.00   0.0  0
 93Y  CONST_16  S2    C8   C14  C20   180.00   0.0  0
 93Y  CONST_17  S1    C7   C23  C25   180.00   0.0  0
 93Y  CONST_18  CL21  C19  C29  C25   180.00   0.0  0
 93Y  CONST_19  S2    C8   C24  C26   180.00   0.0  0
 93Y  CONST_20  CL22  C20  C30  C26   180.00   0.0  0
 93Y  CONST_21  H5    C25  C23  C7    180.00   0.0  0
 93Y  CONST_22  H6    C26  C24  C8    180.00   0.0  0
 93Y  CONST_23  H4    C24  C8   C14   180.00   0.0  0
 93Y  CONST_24  H12   C30  C20  C14   180.00   0.0  0
 93Y  CONST_25  H3    C23  C7   C13   180.00   0.0  0
 93Y  CONST_26  H11   C29  C19  C13   180.00   0.0  0
 93Y  CONST_27  H2    C13  C7   C23   180.00   0.0  0
 93Y  CONST_28  H1    C14  C8   C24   180.00   0.0  0
 93Y  CONST_29  O16   C6   N18  C27     0.00   0.0  0
 93Y  CONST_30  O15   C5   N17  C28     0.00   0.0  0
 93Y  CONST_31  S1    N4   C5   O15     0.00   0.0  0
 93Y  CONST_32  S2    N3   C6   O16     0.00   0.0  0
 93Y  CONST_33  N3    C6   N18  C27   180.00   0.0  0
 93Y  CONST_34  N4    C5   N17  C28   180.00   0.0  0
 93Y  CONST_35  S1    N4   C5   N17   180.00   0.0  0
 93Y  CONST_36  S2    N3   C6   N18   180.00   0.0  0
 93Y  CONST_37  H24   N4   C5   O15   180.00   0.0  0
 93Y  CONST_38  H21   N17  C5   O15   180.00   0.0  0
 93Y  CONST_39  H22   N18  C6   O16   180.00   0.0  0
 93Y  CONST_40  H23   N3   C6   O16   180.00   0.0  0
 93Y  Var_01    N3    S2   C8   C14  -105.81  30.0  3
 93Y  Var_02    O12   S1   C7   C13  -167.69  30.0  2
 93Y  Var_03    C7    S1   N4   C5     62.05  30.0  2
 93Y  Var_04    C8    S2   N3   C6     62.85  30.0  3
 93Y  Var_05    C31   C28  N17  C5    167.26  30.0  3
 93Y  Var_06    C32   C27  N18  C6   -171.13  30.0  2
 93Y  Var_07    C33   C34  C32  C27   179.95  30.0  3
 93Y  Var_08    C34   C33  C31  C28  -179.70  30.0  1
 93Y  Var_09    C32   C34  C33  C31   179.48  30.0  3
 93Y  Var_10    N17   C28  C31  C33   178.01  30.0  2
 93Y  Var_11    N18   C27  C32  C34  -178.93  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
 93Y  plan-1  C8    0.020
 93Y  plan-1  C14   0.020
 93Y  plan-1  C20   0.020
 93Y  plan-1  C24   0.020
 93Y  plan-1  C26   0.020
 93Y  plan-1  C30   0.020
 93Y  plan-1  S2    0.020
 93Y  plan-1  CL22  0.020
 93Y  plan-1  H1    0.020
 93Y  plan-1  H4    0.020
 93Y  plan-1  H6    0.020
 93Y  plan-1  H12   0.020
 93Y  plan-2  C7    0.020
 93Y  plan-2  C13   0.020
 93Y  plan-2  C19   0.020
 93Y  plan-2  C23   0.020
 93Y  plan-2  C25   0.020
 93Y  plan-2  C29   0.020
 93Y  plan-2  S1    0.020
 93Y  plan-2  CL21  0.020
 93Y  plan-2  H2    0.020
 93Y  plan-2  H3    0.020
 93Y  plan-2  H5    0.020
 93Y  plan-2  H11   0.020
 93Y  plan-3  C5    0.020
 93Y  plan-3  C28   0.020
 93Y  plan-3  N17   0.020
 93Y  plan-3  N4    0.020
 93Y  plan-3  O15   0.020
 93Y  plan-3  S1    0.020
 93Y  plan-3  H21   0.020
 93Y  plan-3  H24   0.020
 93Y  plan-4  C6    0.020
 93Y  plan-4  C27   0.020
 93Y  plan-4  N18   0.020
 93Y  plan-4  N3    0.020
 93Y  plan-4  O16   0.020
 93Y  plan-4  S2    0.020
 93Y  plan-4  H22   0.020
 93Y  plan-4  H23   0.020

