# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:40:08 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=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
 94J  94J  N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)  ligand  55  33  .  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_94J
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
 94J  C5    C   C     0   0.786  -4.6910  -1.0516  -0.8800
 94J  C6    C   C     0   0.785   4.8648   1.2292   0.0010
 94J  C7    C   CR6   0  -0.200  -7.7373  -0.3960   0.0536
 94J  C8    C   CR6   0  -0.198   8.0085   0.4109  -0.3175
 94J  C14   C   CR16  0  -0.176   8.2352  -0.2705   0.8670
 94J  C13   C   CR16  0  -0.187  -7.9911   0.9691   0.0398
 94J  C19   C   CR6   0  -0.030  -8.3336   1.5780   1.2342
 94J  C20   C   CR6   0  -0.031   8.7362  -1.5597   0.7872
 94J  C23   C   CR16  0  -0.218   8.2685  -0.1567  -1.5572
 94J  C24   C   CR16  0  -0.204  -7.8293  -1.1504   1.2114
 94J  C25   C   CR16  0  -0.253  -8.1841  -0.5132   2.3913
 94J  C26   C   CR16  0  -0.252   8.7620  -1.4502  -1.6047
 94J  C27   C   CH2   0  -0.232   2.5179   0.5732   0.1053
 94J  C28   C   CH2   0  -0.229  -2.3160  -0.7459  -0.4265
 94J  C29   C   CR16  0  -0.192  -8.4344   0.8499   2.4118
 94J  C30   C   CR16  0  -0.192   9.0007  -2.1580  -0.4353
 94J  C31   C   CH2   0  -0.473   1.3147   0.5615  -0.8230
 94J  C32   C   CH2   0  -0.477  -1.1232  -0.0595  -1.0706
 94J  C33   C   CH2   0  -0.424   0.1107  -0.1133  -0.1803
 94J  N17   N   NH1   0  -0.675  -3.4980  -0.5706  -1.2490
 94J  N18   N   NH1   0  -0.674   3.6386   1.2333  -0.5363
 94J  N3    N   NC1   0  -0.847   5.8068   1.9507  -0.7325
 94J  N4    N   NC1   0  -0.847  -5.7293  -0.7246  -1.7517
 94J  O10   O   OS    0  -0.624   7.4682   2.5553   1.0968
 94J  O11   O   OS    0  -0.646   8.0196   2.8241  -1.3369
 94J  O12   O   OS    0  -0.624  -7.3840  -2.6085  -1.3058
 94J  O15   O   O     0  -0.500  -4.8960  -1.7154   0.1200
 94J  O16   O   O     0  -0.499   5.1763   0.6529   1.0270
 94J  O9    O   OS    0  -0.647  -8.0386  -0.5308  -2.5510
 94J  S1    S   S     0   1.396  -7.3039  -1.1742  -1.4770
 94J  S2    S   S     0   1.397   7.3949   2.0713  -0.2649
 94J  CL21  CL  CL    0  -0.106  -8.6494   3.2771   1.2546
 94J  CL22  CL  CL    0  -0.107   9.0333  -2.4378   2.2467
 94J  H1    H   HCR6  0   0.303   8.0312   0.1830   1.8259
 94J  H2    H   HCR6  0   0.309  -7.9256   1.5504  -0.8701
 94J  H3    H   HCR6  0   0.294   8.0926   0.3882  -2.4746
 94J  H4    H   HCR6  0   0.289  -7.6336  -2.2123   1.2047
 94J  H5    H   HCR6  0   0.286  -8.2650  -1.0842   3.3059
 94J  H6    H   HCR6  0   0.287   8.9685  -1.9124  -2.5599
 94J  H7    H   HCH2  0   0.235   2.2582   1.0804   1.0397
 94J  H8    H   HCH2  0   0.240   2.8001  -0.4497   0.3616
 94J  H9    H   HCH2  0   0.238  -2.1064  -1.8102  -0.2936
 94J  H10   H   HCH2  0   0.235  -2.4910  -0.3254   0.5677
 94J  H11   H   HCR6  0   0.296  -8.7077   1.3409   3.3356
 94J  H12   H   HCR6  0   0.296   9.3902  -3.1660  -0.4779
 94J  H13   H   HCH2  0   0.233   1.0531   1.5899  -1.0931
 94J  H14   H   HCH2  0   0.237   1.5755   0.0471  -1.7525
 94J  H15   H   HCH2  0   0.237  -0.9051  -0.5280  -2.0352
 94J  H16   H   HCH2  0   0.234  -1.3749   0.9858  -1.2757
 94J  H17   H   HCH2  0   0.227   0.3557  -1.1546   0.0502
 94J  H18   H   HCH2  0   0.226  -0.1131   0.3708   0.7757
 94J  H19   H   HNH1  0   0.408  -3.4130  -0.0289  -2.0945
 94J  H20   H   HNH1  0   0.407   3.4474   1.8110  -1.3393
 94J  H21   H   HNC1  0   0.442   5.5962   2.3128  -1.6551
 94J  H22   H   HNC1  0   0.442  -5.5970  -0.0582  -2.5031

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
 94J  O12  S1    double    1.447  0.020  1.447
 94J  C25  C24   aromatic  1.387  0.020  1.387
 94J  C25  C29   aromatic  1.386  0.020  1.386
 94J  C24  C7    aromatic  1.385  0.020  1.385
 94J  C29  C19   aromatic  1.388  0.020  1.388
 94J  C7   S1    single    1.771  0.020  1.771
 94J  C7   C13   aromatic  1.389  0.020  1.389
 94J  S1   O9    double    1.452  0.020  1.452
 94J  S1   N4    single    1.660  0.020  1.660
 94J  C19  C13   aromatic  1.384  0.020  1.384
 94J  C19  CL21  single    1.728  0.020  1.728
 94J  N4   C5    single    1.395  0.020  1.395
 94J  C5   O15   double    1.218  0.020  1.218
 94J  C5   N17   single    1.338  0.020  1.338
 94J  N17  C28   single    1.451  0.020  1.451
 94J  C28  C32   single    1.519  0.020  1.519
 94J  C31  C27   single    1.520  0.020  1.520
 94J  C31  C33   single    1.522  0.020  1.522
 94J  C32  C33   single    1.523  0.020  1.523
 94J  C27  N18   single    1.450  0.020  1.450
 94J  N18  C6    single    1.339  0.020  1.339
 94J  C6   O16   double    1.217  0.020  1.217
 94J  C6   N3    single    1.395  0.020  1.395
 94J  N3   S2    single    1.660  0.020  1.660
 94J  S2   C8    single    1.771  0.020  1.771
 94J  S2   O10   double    1.447  0.020  1.447
 94J  S2   O11   double    1.451  0.020  1.451
 94J  C8   C23   aromatic  1.388  0.020  1.388
 94J  C8   C14   aromatic  1.385  0.020  1.385
 94J  C23  C26   aromatic  1.385  0.020  1.385
 94J  C26  C30   aromatic  1.388  0.020  1.388
 94J  C14  C20   aromatic  1.385  0.020  1.385
 94J  C20  C30   aromatic  1.387  0.020  1.387
 94J  C20  CL22  single    1.729  0.020  1.729
 94J  C14  H1    single    0.930  0.020  1.080
 94J  C13  H2    single    0.930  0.020  1.080
 94J  C23  H3    single    0.930  0.020  1.080
 94J  C24  H4    single    0.930  0.020  1.080
 94J  C25  H5    single    0.930  0.020  1.080
 94J  C26  H6    single    0.930  0.020  1.080
 94J  C27  H7    single    0.970  0.020  1.090
 94J  C27  H8    single    0.970  0.020  1.090
 94J  C28  H9    single    0.970  0.020  1.090
 94J  C28  H10   single    0.970  0.020  1.090
 94J  C29  H11   single    0.930  0.020  1.080
 94J  C30  H12   single    0.930  0.020  1.080
 94J  C31  H13   single    0.970  0.020  1.090
 94J  C31  H14   single    0.970  0.020  1.090
 94J  C32  H15   single    0.970  0.020  1.090
 94J  C32  H16   single    0.970  0.020  1.090
 94J  C33  H17   single    0.970  0.020  1.090
 94J  C33  H18   single    0.970  0.020  1.090
 94J  N17  H19   single    0.860  0.020  1.020
 94J  N18  H20   single    0.860  0.020  1.020
 94J  N3   H21   single    0.860  0.020  1.020
 94J  N4   H22   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
 94J  O15   C5   N4   121.05  3.000
 94J  O15   C5   N17  124.93  3.000
 94J  N4    C5   N17  114.02  3.000
 94J  O16   C6   N3   121.02  3.000
 94J  N3    C6   N18  113.95  3.000
 94J  O16   C6   N18  125.04  3.000
 94J  S1    C7   C24  119.96  3.000
 94J  S1    C7   C13  117.92  3.000
 94J  C24   C7   C13  122.12  3.000
 94J  S2    C8   C23  118.35  3.000
 94J  C23   C8   C14  122.13  3.000
 94J  S2    C8   C14  119.51  3.000
 94J  H1    C14  C20  120.67  3.000
 94J  H1    C14  C8   121.44  3.000
 94J  C20   C14  C8   117.88  3.000
 94J  H2    C13  C19  120.30  3.000
 94J  H2    C13  C7   121.71  3.000
 94J  C19   C13  C7   117.99  3.000
 94J  CL21  C19  C29  119.50  3.000
 94J  CL21  C19  C13  119.21  3.000
 94J  C29   C19  C13  121.29  3.000
 94J  CL22  C20  C30  119.49  3.000
 94J  CL22  C20  C14  119.09  3.000
 94J  C30   C20  C14  121.42  3.000
 94J  H3    C23  C26  119.95  3.000
 94J  H3    C23  C8   121.41  3.000
 94J  C26   C23  C8   118.64  3.000
 94J  H4    C24  C25  120.23  3.000
 94J  H4    C24  C7   121.23  3.000
 94J  C25   C24  C7   118.55  3.000
 94J  H5    C25  C29  119.56  3.000
 94J  H5    C25  C24  119.74  3.000
 94J  C29   C25  C24  120.70  3.000
 94J  H6    C26  C30  119.58  3.000
 94J  H6    C26  C23  119.84  3.000
 94J  C30   C26  C23  120.57  3.000
 94J  H8    C27  H7   107.16  3.000
 94J  H8    C27  N18  109.30  3.000
 94J  H7    C27  N18  110.50  3.000
 94J  H8    C27  C31  109.93  3.000
 94J  H7    C27  C31  109.71  3.000
 94J  N18   C27  C31  110.18  3.000
 94J  H10   C28  H9   107.14  3.000
 94J  H10   C28  N17  109.80  3.000
 94J  H9    C28  N17  110.06  3.000
 94J  H10   C28  C32  109.71  3.000
 94J  H9    C28  C32  109.93  3.000
 94J  N17   C28  C32  110.16  3.000
 94J  H11   C29  C25  120.32  3.000
 94J  H11   C29  C19  120.33  3.000
 94J  C25   C29  C19  119.35  3.000
 94J  H12   C30  C26  120.28  3.000
 94J  H12   C30  C20  120.38  3.000
 94J  C26   C30  C20  119.35  3.000
 94J  H14   C31  H13  106.80  3.000
 94J  H14   C31  C33  109.81  3.000
 94J  H13   C31  C33  109.36  3.000
 94J  H14   C31  C27  109.50  3.000
 94J  H13   C31  C27  109.43  3.000
 94J  C33   C31  C27  111.82  3.000
 94J  H16   C32  H15  106.83  3.000
 94J  H16   C32  C33  109.25  3.000
 94J  H15   C32  C33  109.80  3.000
 94J  H16   C32  C28  109.29  3.000
 94J  H15   C32  C28  109.67  3.000
 94J  C33   C32  C28  111.86  3.000
 94J  H18   C33  H17  106.42  3.000
 94J  H18   C33  C32  109.22  3.000
 94J  H17   C33  C32  109.77  3.000
 94J  H18   C33  C31  109.53  3.000
 94J  H17   C33  C31  109.49  3.000
 94J  C32   C33  C31  112.23  3.000
 94J  H19   N17  C28  118.17  3.000
 94J  H19   N17  C5   119.98  3.000
 94J  C28   N17  C5   121.77  3.000
 94J  H20   N18  C27  117.84  3.000
 94J  H20   N18  C6   119.69  3.000
 94J  C27   N18  C6   121.92  3.000
 94J  H21   N3   S2   115.43  3.000
 94J  H21   N3   C6   121.55  3.000
 94J  S2    N3   C6   122.38  3.000
 94J  H22   N4   S1   115.13  3.000
 94J  H22   N4   C5   121.37  3.000
 94J  S1    N4   C5   122.63  3.000
 94J  O9    S1   O12  119.93  3.000
 94J  O9    S1   N4   103.74  3.000
 94J  O12   S1   N4   109.91  3.000
 94J  N4    S1   C7   104.84  3.000
 94J  O9    S1   C7   108.71  3.000
 94J  O12   S1   C7   108.65  3.000
 94J  O11   S2   O10  119.99  3.000
 94J  O11   S2   N3   103.97  3.000
 94J  O10   S2   N3   109.75  3.000
 94J  O11   S2   C8   108.37  3.000
 94J  O10   S2   C8   108.90  3.000
 94J  N3    S2   C8   104.77  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
 94J  CONST_01  C29   C25  C24  C7      0.00   0.0  0
 94J  CONST_02  C29   C19  C13  C7      0.00   0.0  0
 94J  CONST_03  C30   C26  C23  C8      0.00   0.0  0
 94J  CONST_04  C30   C20  C14  C8      0.00   0.0  0
 94J  CONST_05  C26   C23  C8   C14     0.00   0.0  0
 94J  CONST_06  C26   C30  C20  C14     0.00   0.0  0
 94J  CONST_07  C25   C24  C7   C13     0.00   0.0  0
 94J  CONST_08  C25   C29  C19  C13     0.00   0.0  0
 94J  CONST_09  C24   C25  C29  C19     0.00   0.0  0
 94J  CONST_10  C24   C7   C13  C19     0.00   0.0  0
 94J  CONST_11  C23   C8   C14  C20     0.00   0.0  0
 94J  CONST_12  C23   C26  C30  C20     0.00   0.0  0
 94J  CONST_13  CL21  C19  C13  C7    180.00   0.0  0
 94J  CONST_14  CL22  C20  C14  C8    180.00   0.0  0
 94J  CONST_15  S1    C7   C13  C19   180.00   0.0  0
 94J  CONST_16  S2    C8   C14  C20   180.00   0.0  0
 94J  CONST_17  S1    C7   C24  C25   180.00   0.0  0
 94J  CONST_18  CL21  C19  C29  C25   180.00   0.0  0
 94J  CONST_19  S2    C8   C23  C26   180.00   0.0  0
 94J  CONST_20  CL22  C20  C30  C26   180.00   0.0  0
 94J  CONST_21  H5    C25  C24  C7    180.00   0.0  0
 94J  CONST_22  H6    C26  C23  C8    180.00   0.0  0
 94J  CONST_23  H3    C23  C8   C14   180.00   0.0  0
 94J  CONST_24  H12   C30  C20  C14   180.00   0.0  0
 94J  CONST_25  H4    C24  C7   C13   180.00   0.0  0
 94J  CONST_26  H11   C29  C19  C13   180.00   0.0  0
 94J  CONST_27  H1    C14  C8   C23   180.00   0.0  0
 94J  CONST_28  H2    C13  C7   C24   180.00   0.0  0
 94J  CONST_29  O16   C6   N18  C27     0.00   0.0  0
 94J  CONST_30  O15   C5   N17  C28     0.00   0.0  0
 94J  CONST_31  S1    N4   C5   O15     0.00   0.0  0
 94J  CONST_32  S2    N3   C6   O16     0.00   0.0  0
 94J  CONST_33  N3    C6   N18  C27   180.00   0.0  0
 94J  CONST_34  N4    C5   N17  C28   180.00   0.0  0
 94J  CONST_35  S1    N4   C5   N17   180.00   0.0  0
 94J  CONST_36  S2    N3   C6   N18   180.00   0.0  0
 94J  CONST_37  H22   N4   C5   O15   180.00   0.0  0
 94J  CONST_38  H19   N17  C5   O15   180.00   0.0  0
 94J  CONST_39  H20   N18  C6   O16   180.00   0.0  0
 94J  CONST_40  H21   N3   C6   O16   180.00   0.0  0
 94J  Var_01    N3    S2   C8   C14  -106.30  30.0  2
 94J  Var_02    O12   S1   C7   C13  -167.07  30.0  2
 94J  Var_03    C7    S1   N4   C5     61.14  30.0  2
 94J  Var_04    C8    S2   N3   C6     62.91  30.0  3
 94J  Var_05    C32   C28  N17  C5   -178.12  30.0  3
 94J  Var_06    C31   C27  N18  C6   -171.48  30.0  1
 94J  Var_07    C32   C33  C31  C27   176.71  30.0  3
 94J  Var_08    C31   C33  C32  C28   179.49  30.0  3
 94J  Var_09    N18   C27  C31  C33  -179.49  30.0  3
 94J  Var_10    N17   C28  C32  C33   174.95  30.0  2

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
 94J  plan-1  C8    0.020
 94J  plan-1  C14   0.020
 94J  plan-1  C20   0.020
 94J  plan-1  C23   0.020
 94J  plan-1  C26   0.020
 94J  plan-1  C30   0.020
 94J  plan-1  S2    0.020
 94J  plan-1  CL22  0.020
 94J  plan-1  H1    0.020
 94J  plan-1  H3    0.020
 94J  plan-1  H6    0.020
 94J  plan-1  H12   0.020
 94J  plan-2  C7    0.020
 94J  plan-2  C13   0.020
 94J  plan-2  C19   0.020
 94J  plan-2  C24   0.020
 94J  plan-2  C25   0.020
 94J  plan-2  C29   0.020
 94J  plan-2  S1    0.020
 94J  plan-2  CL21  0.020
 94J  plan-2  H2    0.020
 94J  plan-2  H4    0.020
 94J  plan-2  H5    0.020
 94J  plan-2  H11   0.020
 94J  plan-3  C5    0.020
 94J  plan-3  C28   0.020
 94J  plan-3  N17   0.020
 94J  plan-3  N4    0.020
 94J  plan-3  O15   0.020
 94J  plan-3  S1    0.020
 94J  plan-3  H19   0.020
 94J  plan-3  H22   0.020
 94J  plan-4  C6    0.020
 94J  plan-4  C27   0.020
 94J  plan-4  N18   0.020
 94J  plan-4  N3    0.020
 94J  plan-4  O16   0.020
 94J  plan-4  S2    0.020
 94J  plan-4  H20   0.020
 94J  plan-4  H21   0.020

