# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:12:50 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=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
 R15  R15  N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)  ligand  61  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R15
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
 R15  S1    S   S     0   1.398   8.3925  60.4417  30.8885
 R15  S2    S   S     0   1.399  17.0602  58.3951  19.1081
 R15  N3    N   NC1   0  -0.847  16.1481  59.2018  20.2350
 R15  N5    N   NC1   0  -0.843   9.0807  60.6091  29.3856
 R15  C7    C   C     0   0.781   9.4833  59.5136  28.6212
 R15  C8    C   C     0   0.782  16.3496  59.0540  21.6063
 R15  C9    C   CR6   0  -0.204   6.8914  59.5470  30.5986
 R15  C10   C   CR6   0  -0.200  18.7021  59.0251  19.3187
 R15  O11   O   OS    0  -0.624   9.2526  59.6453  31.7358
 R15  O12   O   OS    0  -0.625  17.0664  56.9778  19.4010
 R15  O13   O   OS    0  -0.646  16.5456  58.8674  17.8359
 R15  O14   O   OS    0  -0.645   8.0528  61.7996  31.2710
 R15  C15   C   CR16  0  -0.173   6.8394  58.1927  30.8876
 R15  C17   C   CR16  0  -0.173  19.6464  58.2506  19.9732
 R15  O19   O   O     0  -0.499   9.4148  58.3828  29.0671
 R15  O20   O   O     0  -0.499  17.2611  58.3668  22.0301
 R15  N21   N   NH1   0  -0.656   9.9137  59.8365  27.3936
 R15  N22   N   NH1   0  -0.660  15.4835  59.7433  22.3623
 R15  C23   C   CR6   0  -0.031   5.6474  57.5263  30.6553
 R15  C24   C   CR6   0  -0.032  20.9273  58.7616  20.1008
 R15  CL25  CL  CL    0  -0.107   5.5459  55.8369  31.0079
 R15  CL26  CL  CL    0  -0.108  22.1312  57.8214  20.9105
 R15  C27   C   CR16  0  -0.220   5.7971  60.2373  30.0959
 R15  C29   C   CR16  0  -0.219  19.0054  60.2746  18.7964
 R15  C31   C   CR16  0  -0.252   4.6203  59.5420  29.8698
 R15  C33   C   CR16  0  -0.253  20.2944  60.7610  18.9447
 R15  C41   C   CR16  0  -0.191   4.5380  58.1851  30.1472
 R15  C43   C   CR16  0  -0.191  21.2619  60.0087  19.5950
 R15  C35   C   CH2   0  -0.281  15.5116  59.6724  23.8096
 R15  C38   C   CH2   0  -0.303  10.4429  58.8412  26.4817
 R15  C45   C   CH2   0  -0.444  14.7957  58.4489  24.3702
 R15  C48   C   CH2   0  -0.432  11.9240  58.5469  26.6858
 R15  C51   C   CH2   0  -0.451  14.9113  58.3367  25.8880
 R15  C54   C   CH2   0  -0.437  12.8186  59.7474  26.3991
 R15  C57   C   CH2   0  -0.441  14.2981  59.4946  26.6752
 R15  H5    H   HNC1  0   0.441   9.0082  61.5350  28.9807
 R15  H3    H   HNC1  0   0.442  15.4770  59.8619  19.8612
 R15  H21   H   HNH1  0   0.409   9.9964  60.8063  27.1352
 R15  H22   H   HNH1  0   0.407  14.6953  60.1969  21.9288
 R15  H15   H   HCR6  0   0.304   7.6963  57.6681  31.2840
 R15  H27   H   HCR6  0   0.294   5.8496  61.2958  29.8818
 R15  H17   H   HCR6  0   0.304  19.3976  57.2783  20.3721
 R15  H29   H   HCR6  0   0.294  18.2606  60.8650  18.2807
 R15  H381  H   HCH2  0   0.257   9.8571  57.9286  26.5860
 R15  H382  H   HCH2  0   0.251  10.2716  59.2095  25.4692
 R15  H351  H   HCH2  0   0.243  16.5514  59.6839  24.1398
 R15  H352  H   HCH2  0   0.253  15.0564  60.5913  24.1789
 R15  H41   H   HCR6  0   0.296   3.6166  57.6478  29.9697
 R15  H43   H   HCR6  0   0.295  22.2678  60.3902  19.7042
 R15  H31   H   HCR6  0   0.286   3.7553  60.0597  29.4793
 R15  H33   H   HCR6  0   0.286  20.5522  61.7323  18.5463
 R15  H451  H   HCH2  0   0.223  13.7451  58.4759  24.0646
 R15  H452  H   HCH2  0   0.238  15.2238  57.5514  23.9176
 R15  H481  H   HCH2  0   0.224  12.0879  58.1921  27.7080
 R15  H482  H   HCH2  0   0.231  12.1872  57.7138  26.0276
 R15  H511  H   HCH2  0   0.230  14.4508  57.3967  26.2025
 R15  H512  H   HCH2  0   0.228  15.9686  58.2506  26.1582
 R15  H541  H   HCH2  0   0.214  12.6755  60.0585  25.3585
 R15  H542  H   HCH2  0   0.226  12.4966  60.5969  27.0091
 R15  H571  H   HCH2  0   0.225  14.4301  59.2935  27.7427
 R15  H572  H   HCH2  0   0.225  14.8562  60.4142  26.4771

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
 R15  S1   N5    single    1.661  0.020  1.661
 R15  S1   C9    single    1.771  0.020  1.771
 R15  S1   O11   double    1.446  0.020  1.446
 R15  S1   O14   double    1.451  0.020  1.451
 R15  S2   N3    single    1.659  0.020  1.659
 R15  S2   C10   single    1.771  0.020  1.771
 R15  S2   O12   double    1.447  0.020  1.447
 R15  S2   O13   double    1.451  0.020  1.451
 R15  N3   C8    single    1.394  0.020  1.394
 R15  N5   C7    single    1.395  0.020  1.395
 R15  C7   O19   double    1.217  0.020  1.217
 R15  C7   N21   single    1.340  0.020  1.340
 R15  C8   O20   double    1.218  0.020  1.218
 R15  C8   N22   single    1.340  0.020  1.340
 R15  C9   C15   aromatic  1.386  0.020  1.386
 R15  C9   C27   aromatic  1.388  0.020  1.388
 R15  C10  C17   aromatic  1.386  0.020  1.386
 R15  C10  C29   aromatic  1.388  0.020  1.388
 R15  C15  C23   aromatic  1.385  0.020  1.385
 R15  C17  C24   aromatic  1.385  0.020  1.385
 R15  N21  C38   single    1.450  0.020  1.450
 R15  N22  C35   single    1.449  0.020  1.449
 R15  C23  CL25  single    1.729  0.020  1.729
 R15  C23  C41   aromatic  1.387  0.020  1.387
 R15  C24  CL26  single    1.729  0.020  1.729
 R15  C24  C43   aromatic  1.387  0.020  1.387
 R15  C27  C31   aromatic  1.385  0.020  1.385
 R15  C29  C33   aromatic  1.386  0.020  1.386
 R15  C31  C41   aromatic  1.387  0.020  1.387
 R15  C33  C43   aromatic  1.387  0.020  1.387
 R15  C35  C45   single    1.524  0.020  1.524
 R15  C38  C48   single    1.524  0.020  1.524
 R15  C45  C51   single    1.526  0.020  1.526
 R15  C48  C54   single    1.524  0.020  1.524
 R15  C51  C57   single    1.529  0.020  1.529
 R15  C54  C57   single    1.526  0.020  1.526
 R15  N5   H5    single    0.860  0.020  1.020
 R15  N3   H3    single    0.860  0.020  1.020
 R15  N21  H21   single    0.860  0.020  1.020
 R15  N22  H22   single    0.860  0.020  1.020
 R15  C15  H15   single    0.930  0.020  1.080
 R15  C27  H27   single    0.930  0.020  1.080
 R15  C17  H17   single    0.930  0.020  1.080
 R15  C29  H29   single    0.930  0.020  1.080
 R15  C38  H381  single    0.970  0.020  1.090
 R15  C38  H382  single    0.970  0.020  1.090
 R15  C35  H351  single    0.970  0.020  1.090
 R15  C35  H352  single    0.970  0.020  1.090
 R15  C41  H41   single    0.930  0.020  1.080
 R15  C43  H43   single    0.930  0.020  1.080
 R15  C31  H31   single    0.930  0.020  1.080
 R15  C33  H33   single    0.930  0.020  1.080
 R15  C45  H451  single    0.970  0.020  1.090
 R15  C45  H452  single    0.970  0.020  1.090
 R15  C48  H481  single    0.970  0.020  1.090
 R15  C48  H482  single    0.970  0.020  1.090
 R15  C51  H511  single    0.970  0.020  1.090
 R15  C51  H512  single    0.970  0.020  1.090
 R15  C54  H541  single    0.970  0.020  1.090
 R15  C54  H542  single    0.970  0.020  1.090
 R15  C57  H571  single    0.970  0.020  1.090
 R15  C57  H572  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
 R15  O14   S1   O11   120.01  3.000
 R15  O14   S1   C9    108.50  3.000
 R15  O11   S1   C9    108.77  3.000
 R15  O14   S1   N5    103.95  3.000
 R15  O11   S1   N5    109.82  3.000
 R15  C9    S1   N5    104.70  3.000
 R15  O13   S2   O12   119.84  3.000
 R15  O13   S2   C10   108.49  3.000
 R15  O12   S2   C10   108.68  3.000
 R15  O13   S2   N3    104.02  3.000
 R15  O12   S2   N3    109.94  3.000
 R15  C10   S2   N3    104.83  3.000
 R15  H3    N3   C8    121.87  3.000
 R15  H3    N3   S2    115.50  3.000
 R15  C8    N3   S2    122.49  3.000
 R15  H5    N5   C7    121.28  3.000
 R15  H5    N5   S1    115.09  3.000
 R15  C7    N5   S1    122.41  3.000
 R15  N21   C7   O19   125.25  3.000
 R15  N21   C7   N5    113.91  3.000
 R15  O19   C7   N5    120.83  3.000
 R15  N22   C8   O20   125.29  3.000
 R15  N22   C8   N3    114.01  3.000
 R15  O20   C8   N3    120.69  3.000
 R15  C27   C9   C15   122.14  3.000
 R15  C27   C9   S1    118.44  3.000
 R15  C15   C9   S1    119.42  3.000
 R15  C29   C10  C17   122.14  3.000
 R15  C29   C10  S2    118.56  3.000
 R15  C17   C10  S2    119.28  3.000
 R15  H15   C15  C23   120.71  3.000
 R15  H15   C15  C9    121.42  3.000
 R15  C23   C15  C9    117.87  3.000
 R15  H17   C17  C24   120.75  3.000
 R15  H17   C17  C10   121.37  3.000
 R15  C24   C17  C10   117.88  3.000
 R15  H21   N21  C38   118.01  3.000
 R15  H21   N21  C7    119.56  3.000
 R15  C38   N21  C7    121.86  3.000
 R15  H22   N22  C35   117.83  3.000
 R15  H22   N22  C8    119.63  3.000
 R15  C35   N22  C8    121.70  3.000
 R15  C41   C23  CL25  119.48  3.000
 R15  C41   C23  C15   121.42  3.000
 R15  CL25  C23  C15   119.10  3.000
 R15  C43   C24  CL26  119.47  3.000
 R15  C43   C24  C17   121.42  3.000
 R15  CL26  C24  C17   119.11  3.000
 R15  H27   C27  C31   120.02  3.000
 R15  H27   C27  C9    121.35  3.000
 R15  C31   C27  C9    118.63  3.000
 R15  H29   C29  C33   120.01  3.000
 R15  H29   C29  C10   121.37  3.000
 R15  C33   C29  C10   118.62  3.000
 R15  H31   C31  C41   119.55  3.000
 R15  H31   C31  C27   119.89  3.000
 R15  C41   C31  C27   120.57  3.000
 R15  H33   C33  C43   119.57  3.000
 R15  H33   C33  C29   119.86  3.000
 R15  C43   C33  C29   120.57  3.000
 R15  H41   C41  C31   120.25  3.000
 R15  H41   C41  C23   120.38  3.000
 R15  C31   C41  C23   119.38  3.000
 R15  H43   C43  C33   120.32  3.000
 R15  H43   C43  C24   120.32  3.000
 R15  C33   C43  C24   119.36  3.000
 R15  H352  C35  H351  106.66  3.000
 R15  H352  C35  C45   110.85  3.000
 R15  H351  C35  C45   110.17  3.000
 R15  H352  C35  N22   106.80  3.000
 R15  H351  C35  N22   108.67  3.000
 R15  C45   C35  N22   113.41  3.000
 R15  H382  C38  H381  106.69  3.000
 R15  H382  C38  C48   110.01  3.000
 R15  H381  C38  C48   110.37  3.000
 R15  H382  C38  N21   107.14  3.000
 R15  H381  C38  N21   108.58  3.000
 R15  C48   C38  N21   113.78  3.000
 R15  H452  C45  H451  106.30  3.000
 R15  H452  C45  C51   108.77  3.000
 R15  H451  C45  C51   110.62  3.000
 R15  H452  C45  C35   108.85  3.000
 R15  H451  C45  C35   109.17  3.000
 R15  C51   C45  C35   112.90  3.000
 R15  H482  C48  H481  106.21  3.000
 R15  H482  C48  C54   110.21  3.000
 R15  H481  C48  C54   110.06  3.000
 R15  H482  C48  C38   107.48  3.000
 R15  H481  C48  C38   109.47  3.000
 R15  C54   C48  C38   113.15  3.000
 R15  H512  C51  H511  105.56  3.000
 R15  H512  C51  C57   108.65  3.000
 R15  H511  C51  C57   109.52  3.000
 R15  H512  C51  C45   108.93  3.000
 R15  H511  C51  C45   108.51  3.000
 R15  C57   C51  C45   115.22  3.000
 R15  H542  C54  H541  105.70  3.000
 R15  H542  C54  C57   108.24  3.000
 R15  H541  C54  C57   110.21  3.000
 R15  H542  C54  C48   109.50  3.000
 R15  H541  C54  C48   109.01  3.000
 R15  C57   C54  C48   113.85  3.000
 R15  H572  C57  H571  105.64  3.000
 R15  H572  C57  C54   108.82  3.000
 R15  H571  C57  C54   108.90  3.000
 R15  H572  C57  C51   109.81  3.000
 R15  H571  C57  C51   108.35  3.000
 R15  C54   C57  C51   114.91  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
 R15  CONST_01  C41   C23  C15  C9      0.00   0.0  0
 R15  CONST_02  C41   C31  C27  C9      0.00   0.0  0
 R15  CONST_03  C43   C24  C17  C10     0.00   0.0  0
 R15  CONST_04  C43   C33  C29  C10     0.00   0.0  0
 R15  CONST_05  C31   C27  C9   C15     0.00   0.0  0
 R15  CONST_06  C31   C41  C23  C15     0.00   0.0  0
 R15  CONST_07  C33   C29  C10  C17     0.00   0.0  0
 R15  CONST_08  C33   C43  C24  C17     0.00   0.0  0
 R15  CONST_09  C27   C9   C15  C23     0.00   0.0  0
 R15  CONST_10  C27   C31  C41  C23     0.00   0.0  0
 R15  CONST_11  C29   C10  C17  C24     0.00   0.0  0
 R15  CONST_12  C29   C33  C43  C24     0.00   0.0  0
 R15  CONST_13  C23   C15  C9   S1    180.00   0.0  0
 R15  CONST_14  C31   C27  C9   S1    180.00   0.0  0
 R15  CONST_15  C24   C17  C10  S2    180.00   0.0  0
 R15  CONST_16  C33   C29  C10  S2    180.00   0.0  0
 R15  CONST_17  CL25  C23  C15  C9    180.00   0.0  0
 R15  CONST_18  CL26  C24  C17  C10   180.00   0.0  0
 R15  CONST_19  C31   C41  C23  CL25  180.00   0.0  0
 R15  CONST_20  C33   C43  C24  CL26  180.00   0.0  0
 R15  CONST_21  H31   C31  C27  C9    180.00   0.0  0
 R15  CONST_22  H33   C33  C29  C10   180.00   0.0  0
 R15  CONST_23  H27   C27  C9   C15   180.00   0.0  0
 R15  CONST_24  H41   C41  C23  C15   180.00   0.0  0
 R15  CONST_25  H29   C29  C10  C17   180.00   0.0  0
 R15  CONST_26  H43   C43  C24  C17   180.00   0.0  0
 R15  CONST_27  H15   C15  C9   C27   180.00   0.0  0
 R15  CONST_28  H17   C17  C10  C29   180.00   0.0  0
 R15  CONST_29  O19   C7   N5   S1      0.00   0.0  0
 R15  CONST_30  O20   C8   N3   S2      0.00   0.0  0
 R15  CONST_31  C38   N21  C7   O19     0.00   0.0  0
 R15  CONST_32  C35   N22  C8   O20     0.00   0.0  0
 R15  CONST_33  N21   C7   N5   S1    180.00   0.0  0
 R15  CONST_34  N22   C8   N3   S2    180.00   0.0  0
 R15  CONST_35  C35   N22  C8   N3    180.00   0.0  0
 R15  CONST_36  C38   N21  C7   N5    180.00   0.0  0
 R15  CONST_37  H5    N5   C7   O19   180.00   0.0  0
 R15  CONST_38  H21   N21  C7   O19   180.00   0.0  0
 R15  CONST_39  H3    N3   C8   O20   180.00   0.0  0
 R15  CONST_40  H22   N22  C8   O20   180.00   0.0  0
 R15  Var_01    C17   C10  S2   N3    103.75  30.0  2
 R15  Var_02    C15   C9   S1   N5    102.20  30.0  2
 R15  Var_03    C9    S1   N5   C7    -62.44  30.0  1
 R15  Var_04    C10   S2   N3   C8    -64.52  30.0  1
 R15  Var_05    C48   C38  N21  C7    -84.84  30.0  3
 R15  Var_06    C45   C35  N22  C8    -81.84  30.0  3
 R15  Var_07    C54   C48  C38  N21   -64.17  30.0  3
 R15  Var_08    C51   C45  C35  N22   176.20  30.0  3
 R15  Var_09    C57   C51  C45  C35    61.63  30.0  3
 R15  Var_10    C57   C54  C48  C38   176.68  30.0  3
 R15  Var_11    C54   C57  C51  C45    57.16  30.0  3
 R15  Var_12    C51   C57  C54  C48    58.40  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
 R15  plan-1  S1    0.020
 R15  plan-1  C9    0.020
 R15  plan-1  C15   0.020
 R15  plan-1  C23   0.020
 R15  plan-1  CL25  0.020
 R15  plan-1  C27   0.020
 R15  plan-1  C31   0.020
 R15  plan-1  C41   0.020
 R15  plan-1  H15   0.020
 R15  plan-1  H27   0.020
 R15  plan-1  H41   0.020
 R15  plan-1  H31   0.020
 R15  plan-2  S2    0.020
 R15  plan-2  C10   0.020
 R15  plan-2  C17   0.020
 R15  plan-2  C24   0.020
 R15  plan-2  CL26  0.020
 R15  plan-2  C29   0.020
 R15  plan-2  C33   0.020
 R15  plan-2  C43   0.020
 R15  plan-2  H17   0.020
 R15  plan-2  H29   0.020
 R15  plan-2  H43   0.020
 R15  plan-2  H33   0.020
 R15  plan-3  S1    0.020
 R15  plan-3  N5    0.020
 R15  plan-3  C7    0.020
 R15  plan-3  O19   0.020
 R15  plan-3  N21   0.020
 R15  plan-3  C38   0.020
 R15  plan-3  H5    0.020
 R15  plan-3  H21   0.020
 R15  plan-4  S2    0.020
 R15  plan-4  N3    0.020
 R15  plan-4  C8    0.020
 R15  plan-4  O20   0.020
 R15  plan-4  N22   0.020
 R15  plan-4  C35   0.020
 R15  plan-4  H3    0.020
 R15  plan-4  H22   0.020

