# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:51:19 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  48  28  .  2021-08-05  2021-08-05  
;
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    0  -0.700  -3.4675   4.0869  -0.3072
 4KU  SBA  S  S     0   1.461  -2.1659   3.1654  -0.3488
 4KU  OAA  O  OS    0  -0.640  -1.5813   3.4317  -1.6450
 4KU  OAB  O  OS    0  -0.638  -1.3854   3.3994   0.8494
 4KU  CAY  C  CR6   0  -0.274  -2.8039   1.5049  -0.3225
 4KU  CAO  C  CR16  0  -0.312  -4.1737   1.3237  -0.3876
 4KU  CAU  C  CR6   0   0.384  -4.7212   0.0357  -0.3844
 4KU  NAS  N  NH1   0  -0.672  -6.0821  -0.1127  -0.4896
 4KU  CAI  C  CH2   0  -0.419  -6.7468  -1.3508  -0.3065
 4KU  SAG  S  S2    0  -0.273  -6.6998  -1.8829   1.4708
 4KU  CAK  C  CR16  0  -0.293  -3.8394  -1.0421  -0.3125
 4KU  CAM  C  CR16  0  -0.325  -2.4708  -0.8288  -0.2646
 4KU  CAW  C  CR6   0   0.180  -1.8948   0.4363  -0.2690
 4KU  CAQ  C  CH2   0  -0.547  -0.3981   0.6428  -0.2224
 4KU  CAR  C  CH2   0  -0.551   0.4172  -0.6346  -0.3546
 4KU  CAX  C  CR6   0   0.180   1.9143  -0.4261  -0.3355
 4KU  CAN  C  CR16  0  -0.326   2.4885   0.8398  -0.3419
 4KU  CAL  C  CR16  0  -0.294   3.8576   1.0552  -0.3452
 4KU  CAV  C  CR6   0   0.386   4.7430  -0.0218  -0.3585
 4KU  NAT  N  NH1   0  -0.672   6.1061   0.1269  -0.4202
 4KU  CAJ  C  CH2   0  -0.419   6.7627   1.3725  -0.2631
 4KU  SAH  S  S2    0  -0.273   6.6685   1.9677   1.4923
 4KU  CAP  C  CR16  0  -0.313   4.1974  -1.3108  -0.3447
 4KU  CAZ  C  CR6   0  -0.273   2.8267  -1.4937  -0.3273
 4KU  SBB  S  S     0   1.463   2.1894  -3.1543  -0.2966
 4KU  OAF  O  OS    0  -0.640   1.5078  -3.3850   0.9619
 4KU  OAD  O  OS    0  -0.640   1.4992  -3.4203  -1.5393
 4KU  OAC  O  OS    0  -0.701   3.4896  -4.0766  -0.3568
 4KU  H1   H  HCR6  0   0.288  -4.8454   2.1689  -0.4487
 4KU  H2   H  HNH1  0   0.398  -6.6326   0.7098  -0.3029
 4KU  H3   H  HCH2  0   0.303  -7.7835  -1.2363  -0.6102
 4KU  H4   H  HCH2  0   0.280  -6.2964  -2.1341  -0.9135
 4KU  H5   H  HSH1  0   0.222  -7.2767  -3.0780   1.2977
 4KU  H6   H  HCR6  0   0.279  -4.2038  -2.0599  -0.2867
 4KU  H7   H  HCR6  0   0.265  -1.8383  -1.7041  -0.2178
 4KU  H8   H  HCH2  0   0.253  -0.1187   1.3270  -1.0271
 4KU  H9   H  HCH2  0   0.271  -0.1289   1.1382   0.7129
 4KU  H10  H  HCH2  0   0.259   0.1472  -1.3107   0.4589
 4KU  H11  H  HCH2  0   0.268   0.1388  -1.1398  -1.2830
 4KU  H12  H  HCR6  0   0.266   1.8537   1.7147  -0.3387
 4KU  H13  H  HCR6  0   0.279   4.2191   2.0742  -0.3325
 4KU  H14  H  HNH1  0   0.399   6.6531  -0.6887  -0.1970
 4KU  H15  H  HCH2  0   0.303   7.8070   1.2513  -0.5363
 4KU  H16  H  HCH2  0   0.280   6.3257   2.1333  -0.9076
 4KU  H17  H  HSH1  0   0.222   7.1964   3.1793   1.2818
 4KU  H18  H  HCR6  0   0.287   4.8727  -2.1550  -0.3553
 4KU  H19  H  H     0   0.509  -3.8070   4.2097   0.5954
 4KU  H20  H  H     0   0.510   3.8757  -4.2329   0.5214

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  double    1.447  0.020  1.447
 4KU  NAS  CAI  single    1.417  0.020  1.417
 4KU  NAS  CAU  single    1.373  0.020  1.373
 4KU  CAI  SAG  single    1.856  0.020  1.856
 4KU  CAO  CAU  aromatic  1.400  0.020  1.400
 4KU  CAO  CAY  aromatic  1.383  0.020  1.383
 4KU  CAU  CAK  aromatic  1.394  0.020  1.394
 4KU  SBA  OAB  double    1.449  0.020  1.449
 4KU  SBA  CAY  single    1.779  0.020  1.779
 4KU  SBA  OAE  single    1.595  0.020  1.595
 4KU  CAY  CAW  aromatic  1.404  0.020  1.404
 4KU  CAK  CAM  aromatic  1.386  0.020  1.386
 4KU  CAW  CAM  aromatic  1.390  0.020  1.390
 4KU  CAW  CAQ  single    1.512  0.020  1.512
 4KU  CAQ  CAR  single    1.521  0.020  1.521
 4KU  CAR  CAX  single    1.512  0.020  1.512
 4KU  OAD  SBB  double    1.446  0.020  1.446
 4KU  CAX  CAN  aromatic  1.390  0.020  1.390
 4KU  CAX  CAZ  aromatic  1.404  0.020  1.404
 4KU  CAN  CAL  aromatic  1.386  0.020  1.386
 4KU  SBB  CAZ  single    1.779  0.020  1.779
 4KU  SBB  OAF  double    1.450  0.020  1.450
 4KU  SBB  OAC  single    1.595  0.020  1.595
 4KU  CAZ  CAP  aromatic  1.383  0.020  1.383
 4KU  CAL  CAV  aromatic  1.394  0.020  1.394
 4KU  CAP  CAV  aromatic  1.400  0.020  1.400
 4KU  CAV  NAT  single    1.373  0.020  1.373
 4KU  NAT  CAJ  single    1.417  0.020  1.417
 4KU  SAH  CAJ  single    1.856  0.020  1.856
 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
 4KU  OAE  H19  single    0.850  0.020  0.980
 4KU  OAC  H20  single    0.850  0.020  0.980

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  H19  OAE  SBA  112.47  3.000
 4KU  CAY  SBA  OAB  109.37  3.000
 4KU  CAY  SBA  OAA  109.27  3.000
 4KU  OAB  SBA  OAA  119.57  3.000
 4KU  CAY  SBA  OAE  104.25  3.000
 4KU  OAB  SBA  OAE  108.94  3.000
 4KU  OAA  SBA  OAE  104.28  3.000
 4KU  CAW  CAY  CAO  122.91  3.000
 4KU  CAW  CAY  SBA  118.60  3.000
 4KU  CAO  CAY  SBA  118.47  3.000
 4KU  H1   CAO  CAU  118.46  3.000
 4KU  H1   CAO  CAY  121.02  3.000
 4KU  CAU  CAO  CAY  120.52  3.000
 4KU  CAK  CAU  NAS  123.18  3.000
 4KU  CAK  CAU  CAO  117.65  3.000
 4KU  NAS  CAU  CAO  119.14  3.000
 4KU  H2   NAS  CAI  115.66  3.000
 4KU  H2   NAS  CAU  116.06  3.000
 4KU  CAI  NAS  CAU  123.33  3.000
 4KU  H4   CAI  H3   108.35  3.000
 4KU  H4   CAI  SAG  108.50  3.000
 4KU  H3   CAI  SAG  108.79  3.000
 4KU  H4   CAI  NAS  111.25  3.000
 4KU  H3   CAI  NAS  108.63  3.000
 4KU  SAG  CAI  NAS  111.25  3.000
 4KU  H5   SAG  CAI   96.96  3.000
 4KU  H6   CAK  CAM  118.48  3.000
 4KU  H6   CAK  CAU  121.04  3.000
 4KU  CAM  CAK  CAU  120.48  3.000
 4KU  H7   CAM  CAW  119.65  3.000
 4KU  H7   CAM  CAK  117.04  3.000
 4KU  CAW  CAM  CAK  123.31  3.000
 4KU  CAQ  CAW  CAM  122.31  3.000
 4KU  CAQ  CAW  CAY  122.57  3.000
 4KU  CAM  CAW  CAY  115.12  3.000
 4KU  H9   CAQ  H8   106.47  3.000
 4KU  H9   CAQ  CAR  108.86  3.000
 4KU  H8   CAQ  CAR  108.96  3.000
 4KU  H9   CAQ  CAW  109.41  3.000
 4KU  H8   CAQ  CAW  108.42  3.000
 4KU  CAR  CAQ  CAW  114.42  3.000
 4KU  H11  CAR  H10  106.48  3.000
 4KU  H11  CAR  CAX  109.07  3.000
 4KU  H10  CAR  CAX  108.72  3.000
 4KU  H11  CAR  CAQ  108.99  3.000
 4KU  H10  CAR  CAQ  108.83  3.000
 4KU  CAX  CAR  CAQ  114.45  3.000
 4KU  CAZ  CAX  CAN  115.09  3.000
 4KU  CAZ  CAX  CAR  122.59  3.000
 4KU  CAN  CAX  CAR  122.32  3.000
 4KU  H12  CAN  CAL  117.02  3.000
 4KU  H12  CAN  CAX  119.64  3.000
 4KU  CAL  CAN  CAX  123.34  3.000
 4KU  H13  CAL  CAV  121.05  3.000
 4KU  H13  CAL  CAN  118.47  3.000
 4KU  CAV  CAL  CAN  120.48  3.000
 4KU  CAP  CAV  NAT  119.16  3.000
 4KU  NAT  CAV  CAL  123.18  3.000
 4KU  CAP  CAV  CAL  117.63  3.000
 4KU  H14  NAT  CAJ  115.83  3.000
 4KU  H14  NAT  CAV  116.21  3.000
 4KU  CAJ  NAT  CAV  123.40  3.000
 4KU  H16  CAJ  H15  108.36  3.000
 4KU  H16  CAJ  SAH  108.39  3.000
 4KU  H15  CAJ  SAH  108.81  3.000
 4KU  H16  CAJ  NAT  111.27  3.000
 4KU  H15  CAJ  NAT  108.64  3.000
 4KU  SAH  CAJ  NAT  111.30  3.000
 4KU  H17  SAH  CAJ   96.98  3.000
 4KU  H18  CAP  CAZ  121.06  3.000
 4KU  H18  CAP  CAV  118.39  3.000
 4KU  CAZ  CAP  CAV  120.55  3.000
 4KU  SBB  CAZ  CAP  118.61  3.000
 4KU  CAP  CAZ  CAX  122.91  3.000
 4KU  SBB  CAZ  CAX  118.49  3.000
 4KU  OAC  SBB  OAD  104.49  3.000
 4KU  OAC  SBB  OAF  108.90  3.000
 4KU  OAD  SBB  OAF  119.50  3.000
 4KU  OAC  SBB  CAZ  104.30  3.000
 4KU  OAF  SBB  CAZ  109.39  3.000
 4KU  OAD  SBB  CAZ  109.14  3.000
 4KU  H20  OAC  SBB  112.50  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  CONST_36  H14  NAT  CAV  CAL   180.00   0.0  0
 4KU  Var_01    CAO  CAY  SBA  OAE     5.29  30.0  2
 4KU  Var_02    CAR  CAQ  CAW  CAY  -172.25  30.0  2
 4KU  Var_03    CAX  CAR  CAQ  CAW   178.85  30.0  3
 4KU  Var_04    CAN  CAX  CAR  CAQ    -6.57  30.0  2
 4KU  Var_05    OAD  SBB  CAZ  CAX    66.46  30.0  2
 4KU  Var_06    SAG  CAI  NAS  CAU    69.98  30.0  3
 4KU  Var_07    SAH  CAJ  NAT  CAV    70.62  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

