# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:25:01 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O
#
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
 4KU  4KU  '2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}'  ligand  46  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KU
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
 4KU  OAE  O  OS    -1  -0.741  -3.4972   3.9881  -0.2989
 4KU  SBA  S  S      0   1.423  -2.2712   3.1691  -0.3226
 4KU  OAA  O  OS     0  -0.752  -1.5038   3.3354  -1.5705
 4KU  OAB  O  OS     0  -0.750  -1.4578   3.3307   0.8950
 4KU  CAY  C  CR6    0  -0.284  -2.8253   1.4545  -0.3166
 4KU  CAO  C  CR16   0  -0.343  -4.1901   1.2346  -0.3557
 4KU  CAU  C  CR6    0   0.369  -4.7221  -0.0597  -0.3617
 4KU  NAS  N  NH1    0  -0.668  -6.0903  -0.2221  -0.4531
 4KU  CAI  C  CH2    0  -0.417  -6.7357  -1.4611  -0.2272
 4KU  SAG  S  S2     0  -0.282  -6.6404  -1.9671   1.5605
 4KU  CAK  C  CR16   0  -0.309  -3.8296  -1.1272  -0.3152
 4KU  CAM  C  CR16   0  -0.328  -2.4619  -0.8890  -0.2819
 4KU  CAW  C  CR6    0   0.148  -1.9104   0.3873  -0.2820
 4KU  CAQ  C  CH2    0  -0.528  -0.4165   0.6113  -0.2393
 4KU  CAR  C  CH2    0  -0.528   0.4228  -0.6470  -0.3947
 4KU  CAX  C  CR6    0   0.148   1.9168  -0.4213  -0.3681
 4KU  CAN  C  CR16   0  -0.327   2.4670   0.8555  -0.3708
 4KU  CAL  C  CR16   0  -0.311   3.8348   1.0954  -0.3566
 4KU  CAV  C  CR6    0   0.371   4.7295   0.0288  -0.3494
 4KU  NAT  N  NH1    0  -0.669   6.0993   0.1913  -0.3946
 4KU  CAJ  C  CH2    0  -0.416   6.7362   1.4404  -0.2069
 4KU  SAH  S  S2     0  -0.282   6.6027   2.0206   1.5557
 4KU  CAP  C  CR16   0  -0.342   4.1988  -1.2661  -0.3357
 4KU  CAZ  C  CR6    0  -0.286   2.8336  -1.4875  -0.3440
 4KU  SBB  S  S      0   1.424   2.2818  -3.2028  -0.3211
 4KU  OAF  O  OS     0  -0.753   1.5255  -3.3628   0.9345
 4KU  OAD  O  OS     0  -0.751   1.4583  -3.3720  -1.5309
 4KU  OAC  O  OS    -1  -0.741   3.5084  -4.0206  -0.3499
 4KU  H1   H  HCR6   0   0.270  -4.8673   2.0786  -0.3864
 4KU  H2   H  HNH1   0   0.390  -6.6366   0.5929  -0.2247
 4KU  H3   H  HCH2   0   0.299  -7.7831  -1.3666  -0.5002
 4KU  H4   H  HCH2   0   0.275  -6.2938  -2.2515  -0.8312
 4KU  H5   H  HSH1   0   0.219  -7.3210  -3.1130   1.4398
 4KU  H6   H  HCR6   0   0.264  -4.1796  -2.1507  -0.2956
 4KU  H7   H  HCR6   0   0.253  -1.8125  -1.7533  -0.2498
 4KU  H8   H  HCH2   0   0.243  -0.1618   1.3244  -1.0249
 4KU  H9   H  HCH2   0   0.249  -0.1576   1.1062   0.6997
 4KU  H10  H  HCH2   0   0.243   0.1740  -1.3572   0.3954
 4KU  H11  H  HCH2   0   0.248   0.1573  -1.1458  -1.3298
 4KU  H12  H  HCR6   0   0.253   1.8162   1.7194  -0.3782
 4KU  H13  H  HCR6   0   0.264   4.1825   2.1197  -0.3432
 4KU  H14  H  HNH1   0   0.391   6.6412  -0.6140  -0.1255
 4KU  H15  H  HCH2   0   0.298   7.7891   1.3391  -0.4550
 4KU  H16  H  HCH2   0   0.276   6.3032   2.2037  -0.8509
 4KU  H17  H  HSH1   0   0.218   7.2370   3.1873   1.3899
 4KU  H18  H  HCR6   0   0.270   4.8772  -2.1095  -0.3225

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
 4KU  OAA  SBA  deloc     1.474  0.020  1.474
 4KU  NAS  CAI  single    1.415  0.020  1.415
 4KU  NAS  CAU  single    1.381  0.020  1.381
 4KU  CAI  SAG  single    1.860  0.020  1.860
 4KU  CAO  CAU  aromatic  1.399  0.020  1.399
 4KU  CAO  CAY  aromatic  1.383  0.020  1.383
 4KU  CAU  CAK  aromatic  1.392  0.020  1.392
 4KU  SBA  OAB  deloc     1.473  0.020  1.473
 4KU  SBA  CAY  single    1.802  0.020  1.802
 4KU  SBA  OAE  deloc     1.475  0.020  1.475
 4KU  CAY  CAW  aromatic  1.406  0.020  1.406
 4KU  CAK  CAM  aromatic  1.389  0.020  1.389
 4KU  CAW  CAM  aromatic  1.390  0.020  1.390
 4KU  CAW  CAQ  single    1.511  0.020  1.511
 4KU  CAQ  CAR  single    1.521  0.020  1.521
 4KU  CAR  CAX  single    1.511  0.020  1.511
 4KU  OAD  SBB  deloc     1.473  0.020  1.473
 4KU  CAX  CAN  aromatic  1.390  0.020  1.390
 4KU  CAX  CAZ  aromatic  1.406  0.020  1.406
 4KU  CAN  CAL  aromatic  1.389  0.020  1.389
 4KU  SBB  CAZ  single    1.802  0.020  1.802
 4KU  SBB  OAF  deloc     1.474  0.020  1.474
 4KU  SBB  OAC  deloc     1.474  0.020  1.474
 4KU  CAZ  CAP  aromatic  1.383  0.020  1.383
 4KU  CAL  CAV  aromatic  1.392  0.020  1.392
 4KU  CAP  CAV  aromatic  1.400  0.020  1.400
 4KU  CAV  NAT  single    1.380  0.020  1.380
 4KU  NAT  CAJ  single    1.415  0.020  1.415
 4KU  SAH  CAJ  single    1.860  0.020  1.860
 4KU  CAO  H1   single    0.930  0.020  1.080
 4KU  NAS  H2   single    0.890  0.020  1.040
 4KU  CAI  H3   single    0.970  0.020  1.090
 4KU  CAI  H4   single    0.970  0.020  1.090
 4KU  SAG  H5   single    1.200  0.020  1.300
 4KU  CAK  H6   single    0.930  0.020  1.080
 4KU  CAM  H7   single    0.930  0.020  1.080
 4KU  CAQ  H8   single    0.970  0.020  1.090
 4KU  CAQ  H9   single    0.970  0.020  1.090
 4KU  CAR  H10  single    0.970  0.020  1.090
 4KU  CAR  H11  single    0.970  0.020  1.090
 4KU  CAN  H12  single    0.930  0.020  1.080
 4KU  CAL  H13  single    0.930  0.020  1.080
 4KU  NAT  H14  single    0.890  0.020  1.040
 4KU  CAJ  H15  single    0.970  0.020  1.090
 4KU  CAJ  H16  single    0.970  0.020  1.090
 4KU  SAH  H17  single    1.200  0.020  1.300
 4KU  CAP  H18  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
 4KU  CAY  SBA  OAB  105.75  3.000
 4KU  CAY  SBA  OAA  105.68  3.000
 4KU  OAB  SBA  OAA  113.56  3.000
 4KU  CAY  SBA  OAE  105.83  3.000
 4KU  OAB  SBA  OAE  112.63  3.000
 4KU  OAA  SBA  OAE  112.56  3.000
 4KU  CAW  CAY  CAO  121.47  3.000
 4KU  CAW  CAY  SBA  121.48  3.000
 4KU  CAO  CAY  SBA  117.04  3.000
 4KU  H1   CAO  CAU  118.90  3.000
 4KU  H1   CAO  CAY  119.61  3.000
 4KU  CAU  CAO  CAY  121.49  3.000
 4KU  CAK  CAU  NAS  123.18  3.000
 4KU  CAK  CAU  CAO  117.74  3.000
 4KU  NAS  CAU  CAO  119.06  3.000
 4KU  H2   NAS  CAI  115.14  3.000
 4KU  H2   NAS  CAU  115.29  3.000
 4KU  CAI  NAS  CAU  122.98  3.000
 4KU  H4   CAI  H3   108.37  3.000
 4KU  H4   CAI  SAG  108.35  3.000
 4KU  H3   CAI  SAG  108.33  3.000
 4KU  H4   CAI  NAS  111.23  3.000
 4KU  H3   CAI  NAS  108.87  3.000
 4KU  SAG  CAI  NAS  111.60  3.000
 4KU  H5   SAG  CAI   96.90  3.000
 4KU  H6   CAK  CAM  118.71  3.000
 4KU  H6   CAK  CAU  121.25  3.000
 4KU  CAM  CAK  CAU  120.04  3.000
 4KU  H7   CAM  CAW  119.70  3.000
 4KU  H7   CAM  CAK  117.07  3.000
 4KU  CAW  CAM  CAK  123.24  3.000
 4KU  CAQ  CAW  CAM  121.88  3.000
 4KU  CAQ  CAW  CAY  122.10  3.000
 4KU  CAM  CAW  CAY  116.02  3.000
 4KU  H9   CAQ  H8   105.51  3.000
 4KU  H9   CAQ  CAR  109.39  3.000
 4KU  H8   CAQ  CAR  109.78  3.000
 4KU  H9   CAQ  CAW  109.01  3.000
 4KU  H8   CAQ  CAW  107.89  3.000
 4KU  CAR  CAQ  CAW  114.84  3.000
 4KU  H11  CAR  H10  105.50  3.000
 4KU  H11  CAR  CAX  108.87  3.000
 4KU  H10  CAR  CAX  108.05  3.000
 4KU  H11  CAR  CAQ  109.34  3.000
 4KU  H10  CAR  CAQ  109.80  3.000
 4KU  CAX  CAR  CAQ  114.85  3.000
 4KU  CAZ  CAX  CAN  116.00  3.000
 4KU  CAZ  CAX  CAR  122.11  3.000
 4KU  CAN  CAX  CAR  121.89  3.000
 4KU  H12  CAN  CAL  117.04  3.000
 4KU  H12  CAN  CAX  119.70  3.000
 4KU  CAL  CAN  CAX  123.25  3.000
 4KU  H13  CAL  CAV  121.25  3.000
 4KU  H13  CAL  CAN  118.70  3.000
 4KU  CAV  CAL  CAN  120.04  3.000
 4KU  CAP  CAV  NAT  119.05  3.000
 4KU  NAT  CAV  CAL  123.19  3.000
 4KU  CAP  CAV  CAL  117.72  3.000
 4KU  H14  NAT  CAJ  115.36  3.000
 4KU  H14  NAT  CAV  115.54  3.000
 4KU  CAJ  NAT  CAV  123.13  3.000
 4KU  H16  CAJ  H15  108.41  3.000
 4KU  H16  CAJ  SAH  108.26  3.000
 4KU  H15  CAJ  SAH  108.36  3.000
 4KU  H16  CAJ  NAT  111.20  3.000
 4KU  H15  CAJ  NAT  108.89  3.000
 4KU  SAH  CAJ  NAT  111.64  3.000
 4KU  H17  SAH  CAJ   96.92  3.000
 4KU  H18  CAP  CAZ  119.61  3.000
 4KU  H18  CAP  CAV  118.90  3.000
 4KU  CAZ  CAP  CAV  121.49  3.000
 4KU  SBB  CAZ  CAP  117.03  3.000
 4KU  CAP  CAZ  CAX  121.49  3.000
 4KU  SBB  CAZ  CAX  121.48  3.000
 4KU  OAC  SBB  OAD  112.66  3.000
 4KU  OAC  SBB  OAF  112.53  3.000
 4KU  OAD  SBB  OAF  113.58  3.000
 4KU  OAC  SBB  CAZ  105.84  3.000
 4KU  OAF  SBB  CAZ  105.73  3.000
 4KU  OAD  SBB  CAZ  105.67  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
 4KU  CONST_01  CAK  CAU  CAO  CAY     0.00   0.0  0
 4KU  CONST_02  CAK  CAM  CAW  CAY     0.00   0.0  0
 4KU  CONST_03  CAM  CAK  CAU  CAO     0.00   0.0  0
 4KU  CONST_04  CAM  CAW  CAY  CAO     0.00   0.0  0
 4KU  CONST_05  CAW  CAY  CAO  CAU     0.00   0.0  0
 4KU  CONST_06  CAW  CAM  CAK  CAU     0.00   0.0  0
 4KU  CONST_07  CAV  CAL  CAN  CAX     0.00   0.0  0
 4KU  CONST_08  CAV  CAP  CAZ  CAX     0.00   0.0  0
 4KU  CONST_09  CAP  CAZ  CAX  CAN     0.00   0.0  0
 4KU  CONST_10  CAP  CAV  CAL  CAN     0.00   0.0  0
 4KU  CONST_11  CAZ  CAX  CAN  CAL     0.00   0.0  0
 4KU  CONST_12  CAZ  CAP  CAV  CAL     0.00   0.0  0
 4KU  CONST_13  CAU  CAO  CAY  SBA   180.00   0.0  0
 4KU  CONST_14  CAM  CAW  CAY  SBA   180.00   0.0  0
 4KU  CONST_15  NAS  CAU  CAO  CAY   180.00   0.0  0
 4KU  CONST_16  CAQ  CAW  CAY  CAO   180.00   0.0  0
 4KU  CONST_17  CAM  CAK  CAU  NAS   180.00   0.0  0
 4KU  CONST_18  CAQ  CAW  CAM  CAK   180.00   0.0  0
 4KU  CONST_19  CAL  CAN  CAX  CAR   180.00   0.0  0
 4KU  CONST_20  CAP  CAZ  CAX  CAR   180.00   0.0  0
 4KU  CONST_21  SBB  CAZ  CAX  CAN   180.00   0.0  0
 4KU  CONST_22  NAT  CAV  CAL  CAN   180.00   0.0  0
 4KU  CONST_23  SBB  CAZ  CAP  CAV   180.00   0.0  0
 4KU  CONST_24  CAZ  CAP  CAV  NAT   180.00   0.0  0
 4KU  CONST_25  H7   CAM  CAW  CAY   180.00   0.0  0
 4KU  CONST_26  H6   CAK  CAU  CAO   180.00   0.0  0
 4KU  CONST_27  H1   CAO  CAU  CAK   180.00   0.0  0
 4KU  CONST_28  H13  CAL  CAN  CAX   180.00   0.0  0
 4KU  CONST_29  H18  CAP  CAZ  CAX   180.00   0.0  0
 4KU  CONST_30  H12  CAN  CAL  CAV   180.00   0.0  0
 4KU  CONST_31  CAI  NAS  CAU  CAO   180.00   0.0  0
 4KU  CONST_32  CAK  CAU  NAS  CAI     0.00   0.0  0
 4KU  CONST_33  CAJ  NAT  CAV  CAL     0.00   0.0  0
 4KU  CONST_34  CAP  CAV  NAT  CAJ   180.00   0.0  0
 4KU  Var_01    CAO  CAY  SBA  OAE     2.93  30.0  2
 4KU  Var_02    CAR  CAQ  CAW  CAY  -172.13  30.0  2
 4KU  Var_03    CAX  CAR  CAQ  CAW   179.32  30.0  3
 4KU  Var_04    CAN  CAX  CAR  CAQ    -7.70  30.0  2
 4KU  Var_05    OAD  SBB  CAZ  CAX    58.22  30.0  2
 4KU  Var_06    SAG  CAI  NAS  CAU    68.75  30.0  3
 4KU  Var_07    SAH  CAJ  NAT  CAV    69.93  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
 4KU  plan-1  SBA  0.020
 4KU  plan-1  CAY  0.020
 4KU  plan-1  CAO  0.020
 4KU  plan-1  CAU  0.020
 4KU  plan-1  NAS  0.020
 4KU  plan-1  CAK  0.020
 4KU  plan-1  CAM  0.020
 4KU  plan-1  CAW  0.020
 4KU  plan-1  CAQ  0.020
 4KU  plan-1  H1   0.020
 4KU  plan-1  H6   0.020
 4KU  plan-1  H7   0.020
 4KU  plan-2  CAR  0.020
 4KU  plan-2  CAX  0.020
 4KU  plan-2  CAN  0.020
 4KU  plan-2  CAL  0.020
 4KU  plan-2  CAV  0.020
 4KU  plan-2  NAT  0.020
 4KU  plan-2  CAP  0.020
 4KU  plan-2  CAZ  0.020
 4KU  plan-2  SBB  0.020
 4KU  plan-2  H12  0.020
 4KU  plan-2  H13  0.020
 4KU  plan-2  H18  0.020
 4KU  plan-3  CAU  0.020
 4KU  plan-3  NAS  0.020
 4KU  plan-3  CAI  0.020
 4KU  plan-3  H2   0.020
 4KU  plan-4  CAV  0.020
 4KU  plan-4  NAT  0.020
 4KU  plan-4  CAJ  0.020
 4KU  plan-4  H14  0.020

