# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:33:20 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCOCCCNC(=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
 93S  93S  N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)  ligand  59  35  .  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_93S
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
 93S  C5    C   C     0   0.789    5.8774   1.2709  -0.0515
 93S  C6    C   C     0   0.787   -5.9525  -1.3096   0.0201
 93S  C7    C   CR6   0  -0.201    9.0544   0.5845   0.1653
 93S  C8    C   CR6   0  -0.199   -9.0794  -0.3094   0.1877
 93S  C14   C   CR16  0  -0.189   -9.3904   0.7261  -0.6838
 93S  C13   C   CR16  0  -0.187    9.4283  -0.4744  -0.6512
 93S  C19   C   CR6   0  -0.030    9.9576  -1.6026  -0.0499
 93S  C20   C   CR6   0  -0.029   -9.8274   1.9218  -0.1421
 93S  C23   C   CH2   0  -0.516   -2.3364  -0.6588  -0.4719
 93S  C24   C   CH2   0  -0.519    2.3193   0.3415  -0.5023
 93S  C25   C   CR16  0  -0.204   -9.2061  -0.1796   1.5609
 93S  C26   C   CR16  0  -0.204    9.2065   0.5431   1.5415
 93S  C28   C   CR16  0  -0.253    9.7477  -0.5986   2.1142
 93S  C29   C   CR16  0  -0.253   -9.6545   1.0291   2.0734
 93S  C30   C   CH2   0  -0.240   -3.5752  -0.9473   0.3601
 93S  C31   C   CH2   0  -0.238    3.5908   0.5323   0.3084
 93S  C32   C   CH2   0  -0.125   -1.1242  -0.5036   0.4252
 93S  C33   C   CH2   0  -0.123    1.1677  -0.0399   0.4073
 93S  C34   C   CR16  0  -0.191   10.1232  -1.6753   1.3264
 93S  C35   C   CR16  0  -0.192   -9.9649   2.0840   1.2296
 93S  N17   N   NH1   0  -0.674    4.6856   0.9268  -0.5557
 93S  N18   N   NH1   0  -0.673   -4.7273  -1.1430  -0.4973
 93S  N3    N   NC1   0  -0.847   -6.9407  -1.5696  -0.9282
 93S  N4    N   NC1   0  -0.848    6.8297   1.6108  -1.0110
 93S  O10   O   OS    0  -0.624   -8.5921  -2.8674   0.5050
 93S  O11   O   OS    0  -0.645   -9.1958  -2.0342  -1.7834
 93S  O12   O   OS    0  -0.624    8.3726   3.1076   0.3570
 93S  O15   O   O     0  -0.500    6.1463   1.2978   1.1355
 93S  O16   O   O     0  -0.498   -6.2218  -1.2372   1.2047
 93S  O27   O   O2    0  -0.490    0.0035  -0.2117  -0.3620
 93S  O9    O   OS    0  -0.646    9.0406   2.2165  -1.8904
 93S  S1    S   S     0   1.397    8.3856   2.0307  -0.6086
 93S  S2    S   S     0   1.396   -8.5257  -1.8399  -0.5109
 93S  CL21  CL  CL    0  -0.106   10.4285  -2.9416  -1.0360
 93S  CL22  CL  CL    0  -0.106  -10.2193   3.2328  -1.1978
 93S  H1    H   HCR6  0   0.309   -9.2974   0.6128  -1.7556
 93S  H2    H   HCR6  0   0.309    9.3123  -0.4295  -1.7258
 93S  H3    H   HCH2  0   0.243   -2.1657  -1.4754  -1.1796
 93S  H4    H   HCH2  0   0.246   -2.4862   0.2550  -1.0530
 93S  H5    H   HCH2  0   0.245    2.0778   1.2682  -1.0300
 93S  H6    H   HCH2  0   0.245    2.4702  -0.4385  -1.2540
 93S  H7    H   HCR6  0   0.289   -8.9659  -0.9966   2.2247
 93S  H8    H   HCR6  0   0.289    8.9135   1.3773   2.1613
 93S  H9    H   HCR6  0   0.286    9.8777  -0.6513   3.1862
 93S  H10   H   HCR6  0   0.286   -9.7637   1.1516   3.1420
 93S  H11   H   HCH2  0   0.237   -3.4090  -1.8328   0.9815
 93S  H12   H   HCH2  0   0.244   -3.7667  -0.1132   1.0381
 93S  H13   H   HCH2  0   0.242    3.4323   1.3004   1.0687
 93S  H14   H   HCH2  0   0.239    3.8404  -0.3940   0.8337
 93S  H15   H   HCH2  0   0.201   -1.3001   0.2992   1.1562
 93S  H16   H   HCH2  0   0.201   -0.9656  -1.4259   1.0029
 93S  H17   H   HCH2  0   0.201    1.4104  -0.9633   0.9527
 93S  H18   H   HCH2  0   0.200    1.0176   0.7437   1.1640
 93S  H19   H   HCR6  0   0.296   10.5425  -2.5630   1.7793
 93S  H20   H   HCR6  0   0.296  -10.3135   3.0236   1.6355
 93S  H21   H   HNH1  0   0.410    4.5426   0.9057  -1.5528
 93S  H22   H   HNH1  0   0.408   -4.5654  -1.3466  -1.4710
 93S  H23   H   HNC1  0   0.443   -6.7641  -1.4677  -1.9207
 93S  H24   H   HNC1  0   0.442    6.6550   1.4887  -2.0015

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
 93S  O11  S2    double    1.451  0.020  1.451
 93S  C25  C29   aromatic  1.387  0.020  1.387
 93S  C25  C8    aromatic  1.385  0.020  1.385
 93S  C29  C35   aromatic  1.386  0.020  1.386
 93S  S2   C8    single    1.771  0.020  1.771
 93S  S2   O10   double    1.446  0.020  1.446
 93S  S2   N3    single    1.661  0.020  1.661
 93S  C8   C14   aromatic  1.389  0.020  1.389
 93S  C35  C20   aromatic  1.388  0.020  1.388
 93S  C14  C20   aromatic  1.384  0.020  1.384
 93S  C20  CL22  single    1.728  0.020  1.728
 93S  N3   C6    single    1.394  0.020  1.394
 93S  C6   O16   double    1.217  0.020  1.217
 93S  C6   N18   single    1.340  0.020  1.340
 93S  N18  C30   single    1.449  0.020  1.449
 93S  C30  C23   single    1.520  0.020  1.520
 93S  O27  C32   single    1.406  0.020  1.406
 93S  O27  C33   single    1.406  0.020  1.406
 93S  C24  C33   single    1.516  0.020  1.516
 93S  C24  C31   single    1.520  0.020  1.520
 93S  C23  C32   single    1.516  0.020  1.516
 93S  C31  N17   single    1.449  0.020  1.449
 93S  N17  C5    single    1.339  0.020  1.339
 93S  C5   O15   double    1.217  0.020  1.217
 93S  C5   N4    single    1.394  0.020  1.394
 93S  N4   S1    single    1.661  0.020  1.661
 93S  S1   C7    single    1.771  0.020  1.771
 93S  S1   O9    double    1.451  0.020  1.451
 93S  S1   O12   double    1.446  0.020  1.446
 93S  C26  C7    aromatic  1.385  0.020  1.385
 93S  C26  C28   aromatic  1.387  0.020  1.387
 93S  C7   C13   aromatic  1.389  0.020  1.389
 93S  C28  C34   aromatic  1.386  0.020  1.386
 93S  C13  C19   aromatic  1.384  0.020  1.384
 93S  C34  C19   aromatic  1.388  0.020  1.388
 93S  C19  CL21  single    1.728  0.020  1.728
 93S  C14  H1    single    0.930  0.020  1.080
 93S  C13  H2    single    0.930  0.020  1.080
 93S  C23  H3    single    0.970  0.020  1.090
 93S  C23  H4    single    0.970  0.020  1.090
 93S  C24  H5    single    0.970  0.020  1.090
 93S  C24  H6    single    0.970  0.020  1.090
 93S  C25  H7    single    0.930  0.020  1.080
 93S  C26  H8    single    0.930  0.020  1.080
 93S  C28  H9    single    0.930  0.020  1.080
 93S  C29  H10   single    0.930  0.020  1.080
 93S  C30  H11   single    0.970  0.020  1.090
 93S  C30  H12   single    0.970  0.020  1.090
 93S  C31  H13   single    0.970  0.020  1.090
 93S  C31  H14   single    0.970  0.020  1.090
 93S  C32  H15   single    0.970  0.020  1.090
 93S  C32  H16   single    0.970  0.020  1.090
 93S  C33  H17   single    0.970  0.020  1.090
 93S  C33  H18   single    0.970  0.020  1.090
 93S  C34  H19   single    0.930  0.020  1.080
 93S  C35  H20   single    0.930  0.020  1.080
 93S  N17  H21   single    0.860  0.020  1.020
 93S  N18  H22   single    0.860  0.020  1.020
 93S  N3   H23   single    0.860  0.020  1.020
 93S  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
 93S  O15   C5   N4   120.99  3.000
 93S  N4    C5   N17  114.30  3.000
 93S  O15   C5   N17  124.71  3.000
 93S  O16   C6   N3   121.09  3.000
 93S  O16   C6   N18  124.80  3.000
 93S  N3    C6   N18  114.11  3.000
 93S  S1    C7   C26  120.00  3.000
 93S  C26   C7   C13  122.13  3.000
 93S  S1    C7   C13  117.87  3.000
 93S  S2    C8   C25  120.04  3.000
 93S  S2    C8   C14  117.83  3.000
 93S  C25   C8   C14  122.13  3.000
 93S  H1    C14  C20  120.37  3.000
 93S  H1    C14  C8   121.63  3.000
 93S  C20   C14  C8   118.00  3.000
 93S  H2    C13  C19  120.44  3.000
 93S  H2    C13  C7   121.57  3.000
 93S  C19   C13  C7   117.99  3.000
 93S  CL21  C19  C34  119.51  3.000
 93S  CL21  C19  C13  119.21  3.000
 93S  C34   C19  C13  121.28  3.000
 93S  CL22  C20  C35  119.51  3.000
 93S  CL22  C20  C14  119.21  3.000
 93S  C35   C20  C14  121.28  3.000
 93S  H4    C23  H3   107.55  3.000
 93S  H4    C23  C32  109.79  3.000
 93S  H3    C23  C32  109.55  3.000
 93S  H4    C23  C30  109.75  3.000
 93S  H3    C23  C30  109.85  3.000
 93S  C32   C23  C30  110.31  3.000
 93S  H6    C24  H5   107.65  3.000
 93S  H6    C24  C33  109.73  3.000
 93S  H5    C24  C33  109.57  3.000
 93S  H6    C24  C31  109.92  3.000
 93S  H5    C24  C31  109.62  3.000
 93S  C33   C24  C31  110.30  3.000
 93S  H7    C25  C29  120.27  3.000
 93S  H7    C25  C8   121.21  3.000
 93S  C29   C25  C8   118.52  3.000
 93S  H8    C26  C28  120.31  3.000
 93S  H8    C26  C7   121.16  3.000
 93S  C28   C26  C7   118.53  3.000
 93S  H9    C28  C34  119.54  3.000
 93S  H9    C28  C26  119.77  3.000
 93S  C34   C28  C26  120.69  3.000
 93S  H10   C29  C35  119.52  3.000
 93S  H10   C29  C25  119.77  3.000
 93S  C35   C29  C25  120.70  3.000
 93S  H12   C30  H11  106.99  3.000
 93S  H12   C30  N18  109.33  3.000
 93S  H11   C30  N18  110.32  3.000
 93S  H12   C30  C23  109.75  3.000
 93S  H11   C30  C23  109.92  3.000
 93S  N18   C30  C23  110.47  3.000
 93S  H14   C31  H13  107.12  3.000
 93S  H14   C31  N17  110.15  3.000
 93S  H13   C31  N17  109.46  3.000
 93S  H14   C31  C24  109.92  3.000
 93S  H13   C31  C24  109.76  3.000
 93S  N17   C31  C24  110.37  3.000
 93S  H16   C32  H15  106.62  3.000
 93S  H16   C32  O27  110.64  3.000
 93S  H15   C32  O27  110.42  3.000
 93S  H16   C32  C23  109.90  3.000
 93S  H15   C32  C23  109.89  3.000
 93S  O27   C32  C23  109.34  3.000
 93S  H18   C33  H17  106.69  3.000
 93S  H18   C33  O27  110.53  3.000
 93S  H17   C33  O27  110.58  3.000
 93S  H18   C33  C24  109.71  3.000
 93S  H17   C33  C24  109.95  3.000
 93S  O27   C33  C24  109.35  3.000
 93S  H19   C34  C28  120.32  3.000
 93S  H19   C34  C19  120.31  3.000
 93S  C28   C34  C19  119.38  3.000
 93S  H20   C35  C29  120.34  3.000
 93S  H20   C35  C20  120.29  3.000
 93S  C29   C35  C20  119.37  3.000
 93S  H21   N17  C31  118.49  3.000
 93S  H21   N17  C5   120.29  3.000
 93S  C31   N17  C5   121.18  3.000
 93S  H22   N18  C30  118.11  3.000
 93S  H22   N18  C6   119.65  3.000
 93S  C30   N18  C6   120.99  3.000
 93S  H23   N3   S2   115.39  3.000
 93S  H23   N3   C6   121.60  3.000
 93S  S2    N3   C6   122.40  3.000
 93S  H24   N4   S1   115.39  3.000
 93S  H24   N4   C5   121.72  3.000
 93S  S1    N4   C5   122.33  3.000
 93S  C33   O27  C32  112.53  3.000
 93S  O9    S1   O12  119.89  3.000
 93S  O12   S1   N4   109.97  3.000
 93S  O9    S1   N4   103.96  3.000
 93S  O12   S1   C7   108.63  3.000
 93S  O9    S1   C7   108.66  3.000
 93S  N4    S1   C7   104.66  3.000
 93S  O11   S2   O10  119.97  3.000
 93S  O10   S2   N3   109.63  3.000
 93S  O11   S2   N3   104.01  3.000
 93S  N3    S2   C8   104.88  3.000
 93S  O10   S2   C8   108.81  3.000
 93S  O11   S2   C8   108.49  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
 93S  CONST_01  C34   C28  C26  C7      0.00   0.0  0
 93S  CONST_02  C34   C19  C13  C7      0.00   0.0  0
 93S  CONST_03  C35   C29  C25  C8      0.00   0.0  0
 93S  CONST_04  C35   C20  C14  C8      0.00   0.0  0
 93S  CONST_05  C29   C25  C8   C14     0.00   0.0  0
 93S  CONST_06  C29   C35  C20  C14     0.00   0.0  0
 93S  CONST_07  C28   C26  C7   C13     0.00   0.0  0
 93S  CONST_08  C28   C34  C19  C13     0.00   0.0  0
 93S  CONST_09  C26   C7   C13  C19     0.00   0.0  0
 93S  CONST_10  C26   C28  C34  C19     0.00   0.0  0
 93S  CONST_11  C25   C29  C35  C20     0.00   0.0  0
 93S  CONST_12  C25   C8   C14  C20     0.00   0.0  0
 93S  CONST_13  CL21  C19  C13  C7    180.00   0.0  0
 93S  CONST_14  CL22  C20  C14  C8    180.00   0.0  0
 93S  CONST_15  S1    C7   C13  C19   180.00   0.0  0
 93S  CONST_16  S2    C8   C14  C20   180.00   0.0  0
 93S  CONST_17  S1    C7   C26  C28   180.00   0.0  0
 93S  CONST_18  CL21  C19  C34  C28   180.00   0.0  0
 93S  CONST_19  S2    C8   C25  C29   180.00   0.0  0
 93S  CONST_20  CL22  C20  C35  C29   180.00   0.0  0
 93S  CONST_21  H9    C28  C26  C7    180.00   0.0  0
 93S  CONST_22  H10   C29  C25  C8    180.00   0.0  0
 93S  CONST_23  H7    C25  C8   C14   180.00   0.0  0
 93S  CONST_24  H20   C35  C20  C14   180.00   0.0  0
 93S  CONST_25  H8    C26  C7   C13   180.00   0.0  0
 93S  CONST_26  H19   C34  C19  C13   180.00   0.0  0
 93S  CONST_27  H1    C14  C8   C25   180.00   0.0  0
 93S  CONST_28  H2    C13  C7   C26   180.00   0.0  0
 93S  CONST_29  O16   C6   N18  C30     0.00   0.0  0
 93S  CONST_30  O15   C5   N17  C31     0.00   0.0  0
 93S  CONST_31  S1    N4   C5   O15     0.00   0.0  0
 93S  CONST_32  S2    N3   C6   O16     0.00   0.0  0
 93S  CONST_33  N3    C6   N18  C30   180.00   0.0  0
 93S  CONST_34  N4    C5   N17  C31   180.00   0.0  0
 93S  CONST_35  S1    N4   C5   N17   180.00   0.0  0
 93S  CONST_36  S2    N3   C6   N18   180.00   0.0  0
 93S  CONST_37  H21   N17  C5   O15   180.00   0.0  0
 93S  CONST_38  H24   N4   C5   O15   180.00   0.0  0
 93S  CONST_39  H23   N3   C6   O16   180.00   0.0  0
 93S  CONST_40  H22   N18  C6   O16   180.00   0.0  0
 93S  Var_01    O11   S2   C8   C14   -33.19  30.0  2
 93S  Var_02    N4    S1   C7   C13    76.39  30.0  1
 93S  Var_03    C7    S1   N4   C5     62.52  30.0  3
 93S  Var_04    C8    S2   N3   C6     64.95  30.0  1
 93S  Var_05    C24   C31  N17  C5    173.85  30.0  2
 93S  Var_06    C23   C30  N18  C6   -174.86  30.0  3
 93S  Var_07    O27   C32  C23  C30  -178.86  30.0  3
 93S  Var_08    O27   C33  C24  C31  -179.98  30.0  3
 93S  Var_09    N18   C30  C23  C32  -177.99  30.0  2
 93S  Var_10    N17   C31  C24  C33  -178.70  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
 93S  plan-1  C8    0.020
 93S  plan-1  C14   0.020
 93S  plan-1  C20   0.020
 93S  plan-1  C25   0.020
 93S  plan-1  C29   0.020
 93S  plan-1  C35   0.020
 93S  plan-1  S2    0.020
 93S  plan-1  CL22  0.020
 93S  plan-1  H1    0.020
 93S  plan-1  H7    0.020
 93S  plan-1  H10   0.020
 93S  plan-1  H20   0.020
 93S  plan-2  C7    0.020
 93S  plan-2  C13   0.020
 93S  plan-2  C19   0.020
 93S  plan-2  C26   0.020
 93S  plan-2  C28   0.020
 93S  plan-2  C34   0.020
 93S  plan-2  S1    0.020
 93S  plan-2  CL21  0.020
 93S  plan-2  H2    0.020
 93S  plan-2  H8    0.020
 93S  plan-2  H9    0.020
 93S  plan-2  H19   0.020
 93S  plan-3  C5    0.020
 93S  plan-3  C31   0.020
 93S  plan-3  N17   0.020
 93S  plan-3  N4    0.020
 93S  plan-3  O15   0.020
 93S  plan-3  S1    0.020
 93S  plan-3  H21   0.020
 93S  plan-3  H24   0.020
 93S  plan-4  C6    0.020
 93S  plan-4  C30   0.020
 93S  plan-4  N18   0.020
 93S  plan-4  N3    0.020
 93S  plan-4  O16   0.020
 93S  plan-4  S2    0.020
 93S  plan-4  H22   0.020
 93S  plan-4  H23   0.020

