# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 00:10:59 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=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
 5KZ  5KZ  (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol  ligand  69  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5KZ
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
 5KZ  C1   C  CH1   0  -0.164   2.1737   0.8864  -0.2162
 5KZ  C2   C  CH1   0   0.019   3.5107   0.9205   0.5245
 5KZ  C3   C  CH1   0  -0.089   4.2172  -0.4181   0.3388
 5KZ  C4   C  CH1   0   0.021   3.2901  -1.5705   0.7140
 5KZ  O2   O  O2    0  -0.463   4.3415   1.9274  -0.0155
 5KZ  CBJ  C  C     0   0.581   4.5904   3.0341   0.7011
 5KZ  OBL  O  O     0  -0.437   4.2126   3.1901   1.8308
 5KZ  O3   O  O2    0  -0.460   4.5590  -0.5457  -1.0331
 5KZ  CBC  C  C     0   0.582   5.8226  -0.8112  -1.3836
 5KZ  OBH  O  O     0  -0.439   6.7247  -0.9210  -0.5966
 5KZ  CBD  C  CH3   0  -0.780   5.9647  -0.9643  -2.8668
 5KZ  O4   O  O2    0  -0.467   3.9573  -2.7683   0.3520
 5KZ  CAZ  C  C     0   0.568   4.0524  -3.7757   1.2340
 5KZ  OBF  O  O     0  -0.433   3.5354  -3.7552   2.3186
 5KZ  CBB  C  CH3   0  -0.771   4.8733  -4.8936   0.6730
 5KZ  C5   C  CH1   0  -0.024   1.9596  -1.4568  -0.0356
 5KZ  CAY  C  C     0   0.579  -1.2612  -3.0864  -0.1447
 5KZ  OBE  O  O     0  -0.451  -1.2781  -3.9133   0.7318
 5KZ  CBA  C  CH3   0  -0.783  -2.3903  -2.8271  -1.0962
 5KZ  O5   O  O2    0  -0.475   1.4141  -0.1799   0.2537
 5KZ  SAL  S  S     0   1.380   1.1654   2.3641   0.1226
 5KZ  OAM  O  OS    0  -0.655   0.9070   2.3930   1.5518
 5KZ  OAN  O  OS    0  -0.655   1.8448   3.4753  -0.5237
 5KZ  NAK  N  NC1   0  -0.734  -0.2569   2.1536  -0.6407
 5KZ  CAJ  C  CH2   0  -0.262  -1.3225   1.2980  -0.1236
 5KZ  CAI  C  CH2   0  -0.437  -2.6736   1.7943  -0.6103
 5KZ  CAH  C  CH2   0  -0.443  -3.8091   0.9510  -0.0446
 5KZ  CAG  C  CH2   0  -0.464  -5.1718   1.4024  -0.5564
 5KZ  CAF  C  CH2   0  -0.165  -6.2754   0.5557   0.0364
 5KZ  OAA  O  OC2   0  -0.582  -7.5223   0.9955  -0.5492
 5KZ  SAB  S  S     0   1.578  -8.8874   0.4235   0.0283
 5KZ  OAC  O  OS    0  -0.641  -9.8792   0.9429  -0.8850
 5KZ  OAD  O  OS    0  -0.660  -8.7899  -1.0038   0.2431
 5KZ  NAE  N  NC2   0  -0.898  -8.9304   1.1210   1.5097
 5KZ  H1   H  HCH1  0   0.302   2.3197   0.8604  -1.3049
 5KZ  H2   H  HCH1  0   0.304   3.3319   1.0706   1.5929
 5KZ  H3   H  HCH1  0   0.313   5.1076  -0.4425   0.9710
 5KZ  H4   H  HCH1  0   0.291   3.1051  -1.5272   1.7912
 5KZ  H7   H  HCH3  0   0.264   5.7207   3.6474  -1.0407
 5KZ  H8   H  HCH3  0   0.280   4.7804   4.9167  -0.2442
 5KZ  H9   H  HCH3  0   0.277   6.2576   4.3372   0.5047
 5KZ  H10  H  HCH3  0   0.264   5.0693  -0.6778  -3.4112
 5KZ  H11  H  HCH3  0   0.277   6.8071  -0.3686  -3.2154
 5KZ  H12  H  HCH3  0   0.281   6.1920  -2.0068  -3.0932
 5KZ  H13  H  HCH3  0   0.277   5.8900  -4.5497   0.4794
 5KZ  H14  H  HCH3  0   0.268   4.9062  -5.7267   1.3685
 5KZ  H15  H  HCH3  0   0.278   4.4604  -5.2317  -0.2774
 5KZ  H16  H  HCH1  0   0.268   2.1276  -1.5656  -1.1157
 5KZ  H17  H  HCH3  0   0.289  -2.4021  -3.6154  -1.8510
 5KZ  H18  H  HCH3  0   0.271  -3.3391  -2.8716  -0.5652
 5KZ  H19  H  HCH3  0   0.261  -2.3028  -1.8724  -1.6088
 5KZ  H20  H  HNC1  0   0.419  -0.1791   2.1990  -1.6508
 5KZ  H21  H  HCH2  0   0.242  -1.1689   0.2596  -0.4209
 5KZ  H22  H  HCH2  0   0.253  -1.2903   1.3328   0.9645
 5KZ  H23  H  HCH2  0   0.236  -2.8037   2.8392  -0.3170
 5KZ  H24  H  HCH2  0   0.231  -2.7065   1.7650  -1.7040
 5KZ  H25  H  HCH2  0   0.224  -3.6551  -0.1010  -0.3055
 5KZ  H26  H  HCH2  0   0.232  -3.7871   1.0015   1.0485
 5KZ  H27  H  HCH2  0   0.241  -5.3335   2.4523  -0.2996
 5KZ  H28  H  HCH2  0   0.241  -5.1961   1.3264  -1.6468
 5KZ  H29  H  HCH2  0   0.244  -6.1246  -0.5006  -0.1950
 5KZ  H30  H  HCH2  0   0.245  -6.3155   0.6740   1.1218
 5KZ  H31  H  HNC2  0   0.422  -9.1894   2.1011   1.4916
 5KZ  H32  H  HNC2  0   0.427  -9.4980   0.6013   2.1693
 5KZ  C6   C  CH2   0  -0.178   0.9496  -2.4846   0.4210
 5KZ  O6   O  O2    0  -0.452  -0.2085  -2.3113  -0.3916
 5KZ  CBK  C  CH3   0  -0.779   5.3913   4.0286  -0.0786
 5KZ  H5   H  HCH2  0   0.257   1.3471  -3.4921   0.2863
 5KZ  H6   H  HCH2  0   0.255   0.7091  -2.3445   1.4779

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
 5KZ  CBB  CAZ  single  1.496  0.020  1.496
 5KZ  OBH  CBC  double  1.202  0.020  1.202
 5KZ  CAZ  O4   single  1.342  0.020  1.342
 5KZ  CAZ  OBF  double  1.202  0.020  1.202
 5KZ  O4   C4   single  1.418  0.020  1.418
 5KZ  CBD  CBC  single  1.498  0.020  1.498
 5KZ  CBC  O3   single  1.338  0.020  1.338
 5KZ  C6   C5   single  1.512  0.020  1.512
 5KZ  C6   O6   single  1.425  0.020  1.425
 5KZ  C5   C4   single  1.531  0.020  1.531
 5KZ  C5   O5   single  1.418  0.020  1.418
 5KZ  C4   C3   single  1.526  0.020  1.526
 5KZ  CBA  CAY  single  1.499  0.020  1.499
 5KZ  O3   C3   single  1.420  0.020  1.420
 5KZ  C3   C2   single  1.525  0.020  1.525
 5KZ  O2   C2   single  1.413  0.020  1.413
 5KZ  O2   CBJ  single  1.342  0.020  1.342
 5KZ  O6   CAY  single  1.330  0.020  1.330
 5KZ  CAY  OBE  double  1.205  0.020  1.205
 5KZ  C1   O5   single  1.391  0.020  1.391
 5KZ  C1   C2   single  1.529  0.020  1.529
 5KZ  C1   SAL  single  1.821  0.020  1.821
 5KZ  CBK  CBJ  single  1.496  0.020  1.496
 5KZ  CAJ  CAI  single  1.519  0.020  1.519
 5KZ  CAJ  NAK  single  1.461  0.020  1.461
 5KZ  CBJ  OBL  double  1.201  0.020  1.201
 5KZ  CAI  CAH  single  1.523  0.020  1.523
 5KZ  NAK  SAL  single  1.628  0.020  1.628
 5KZ  SAL  OAN  double  1.454  0.020  1.454
 5KZ  SAL  OAM  double  1.453  0.020  1.453
 5KZ  CAH  CAG  single  1.524  0.020  1.524
 5KZ  CAG  CAF  single  1.512  0.020  1.512
 5KZ  OAA  CAF  single  1.446  0.020  1.446
 5KZ  OAA  SAB  single  1.589  0.020  1.589
 5KZ  NAE  SAB  single  1.638  0.020  1.638
 5KZ  OAC  SAB  deloc   1.445  0.020  1.445
 5KZ  SAB  OAD  deloc   1.447  0.020  1.447
 5KZ  C1   H1   single  0.970  0.020  1.090
 5KZ  C2   H2   single  0.970  0.020  1.090
 5KZ  C3   H3   single  0.970  0.020  1.090
 5KZ  C4   H4   single  0.970  0.020  1.090
 5KZ  C6   H5   single  0.970  0.020  1.090
 5KZ  C6   H6   single  0.970  0.020  1.090
 5KZ  CBK  H7   single  0.970  0.020  1.090
 5KZ  CBK  H8   single  0.970  0.020  1.090
 5KZ  CBK  H9   single  0.970  0.020  1.090
 5KZ  CBD  H10  single  0.970  0.020  1.090
 5KZ  CBD  H11  single  0.970  0.020  1.090
 5KZ  CBD  H12  single  0.970  0.020  1.090
 5KZ  CBB  H13  single  0.970  0.020  1.090
 5KZ  CBB  H14  single  0.970  0.020  1.090
 5KZ  CBB  H15  single  0.970  0.020  1.090
 5KZ  C5   H16  single  0.970  0.020  1.090
 5KZ  CBA  H17  single  0.970  0.020  1.090
 5KZ  CBA  H18  single  0.970  0.020  1.090
 5KZ  CBA  H19  single  0.970  0.020  1.090
 5KZ  NAK  H20  single  0.890  0.020  1.040
 5KZ  CAJ  H21  single  0.970  0.020  1.090
 5KZ  CAJ  H22  single  0.970  0.020  1.090
 5KZ  CAI  H23  single  0.970  0.020  1.090
 5KZ  CAI  H24  single  0.970  0.020  1.090
 5KZ  CAH  H25  single  0.970  0.020  1.090
 5KZ  CAH  H26  single  0.970  0.020  1.090
 5KZ  CAG  H27  single  0.970  0.020  1.090
 5KZ  CAG  H28  single  0.970  0.020  1.090
 5KZ  CAF  H29  single  0.970  0.020  1.090
 5KZ  CAF  H30  single  0.970  0.020  1.090
 5KZ  NAE  H31  single  0.890  0.020  1.040
 5KZ  NAE  H32  single  0.890  0.020  1.040

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
 5KZ  H1   C1   SAL  106.09  3.000
 5KZ  H1   C1   O5   112.91  3.000
 5KZ  SAL  C1   O5   104.88  3.000
 5KZ  H1   C1   C2   111.37  3.000
 5KZ  SAL  C1   C2   112.08  3.000
 5KZ  O5   C1   C2   109.33  3.000
 5KZ  H2   C2   O2   111.83  3.000
 5KZ  H2   C2   C3   108.37  3.000
 5KZ  O2   C2   C3   107.86  3.000
 5KZ  H2   C2   C1   109.48  3.000
 5KZ  O2   C2   C1   110.19  3.000
 5KZ  C3   C2   C1   109.06  3.000
 5KZ  H3   C3   O3   111.17  3.000
 5KZ  H3   C3   C4   109.64  3.000
 5KZ  O3   C3   C4   108.43  3.000
 5KZ  H3   C3   C2   109.07  3.000
 5KZ  O3   C3   C2   107.94  3.000
 5KZ  C4   C3   C2   110.58  3.000
 5KZ  H4   C4   C5   109.40  3.000
 5KZ  H4   C4   O4   111.37  3.000
 5KZ  C5   C4   O4   110.28  3.000
 5KZ  H4   C4   C3   108.36  3.000
 5KZ  C5   C4   C3   110.58  3.000
 5KZ  O4   C4   C3   106.81  3.000
 5KZ  CBJ  O2   C2   119.53  3.000
 5KZ  OBL  CBJ  CBK  124.90  3.000
 5KZ  OBL  CBJ  O2   123.43  3.000
 5KZ  CBK  CBJ  O2   111.67  3.000
 5KZ  CBC  O3   C3   119.90  3.000
 5KZ  CBD  CBC  OBH  124.59  3.000
 5KZ  CBD  CBC  O3   111.68  3.000
 5KZ  OBH  CBC  O3   123.74  3.000
 5KZ  H12  CBD  H11  107.17  3.000
 5KZ  H12  CBD  H10  108.65  3.000
 5KZ  H11  CBD  H10  109.45  3.000
 5KZ  H12  CBD  CBC  108.84  3.000
 5KZ  H11  CBD  CBC  109.54  3.000
 5KZ  H10  CBD  CBC  113.02  3.000
 5KZ  CAZ  O4   C4   119.97  3.000
 5KZ  CBB  CAZ  OBF  125.97  3.000
 5KZ  OBF  CAZ  O4   123.35  3.000
 5KZ  CBB  CAZ  O4   110.69  3.000
 5KZ  H15  CBB  H14  109.39  3.000
 5KZ  H15  CBB  H13  107.23  3.000
 5KZ  H14  CBB  H13  109.11  3.000
 5KZ  H15  CBB  CAZ  110.54  3.000
 5KZ  H14  CBB  CAZ  110.47  3.000
 5KZ  H13  CBB  CAZ  110.03  3.000
 5KZ  H16  C5   O5   110.40  3.000
 5KZ  H16  C5   C6   109.38  3.000
 5KZ  O5   C5   C6   107.07  3.000
 5KZ  H16  C5   C4   109.94  3.000
 5KZ  O5   C5   C4   107.53  3.000
 5KZ  C6   C5   C4   112.47  3.000
 5KZ  CBA  CAY  OBE  124.73  3.000
 5KZ  OBE  CAY  O6   123.09  3.000
 5KZ  CBA  CAY  O6   112.17  3.000
 5KZ  H19  CBA  H18  109.64  3.000
 5KZ  H19  CBA  H17  108.00  3.000
 5KZ  H18  CBA  H17  107.37  3.000
 5KZ  H19  CBA  CAY  112.99  3.000
 5KZ  H18  CBA  CAY  109.88  3.000
 5KZ  H17  CBA  CAY  108.80  3.000
 5KZ  C5   O5   C1   114.28  3.000
 5KZ  NAK  SAL  OAN  107.38  3.000
 5KZ  OAN  SAL  OAM  120.35  3.000
 5KZ  NAK  SAL  OAM  107.97  3.000
 5KZ  OAM  SAL  C1   107.32  3.000
 5KZ  OAN  SAL  C1   106.19  3.000
 5KZ  NAK  SAL  C1   106.95  3.000
 5KZ  H20  NAK  CAJ  115.76  3.000
 5KZ  H20  NAK  SAL  113.22  3.000
 5KZ  CAJ  NAK  SAL  123.16  3.000
 5KZ  H22  CAJ  H21  107.37  3.000
 5KZ  H22  CAJ  CAI  109.63  3.000
 5KZ  H21  CAJ  CAI  110.42  3.000
 5KZ  H22  CAJ  NAK  108.25  3.000
 5KZ  H21  CAJ  NAK  110.99  3.000
 5KZ  CAI  CAJ  NAK  110.11  3.000
 5KZ  H24  CAI  H23  106.86  3.000
 5KZ  H24  CAI  CAH  109.50  3.000
 5KZ  H23  CAI  CAH  109.93  3.000
 5KZ  H24  CAI  CAJ  109.76  3.000
 5KZ  H23  CAI  CAJ  109.40  3.000
 5KZ  CAH  CAI  CAJ  111.29  3.000
 5KZ  H26  CAH  H25  106.23  3.000
 5KZ  H26  CAH  CAG  109.86  3.000
 5KZ  H25  CAH  CAG  109.29  3.000
 5KZ  H26  CAH  CAI  109.29  3.000
 5KZ  H25  CAH  CAI  109.79  3.000
 5KZ  CAG  CAH  CAI  112.20  3.000
 5KZ  H28  CAG  H27  107.33  3.000
 5KZ  H28  CAG  CAF  109.63  3.000
 5KZ  H27  CAG  CAF  109.75  3.000
 5KZ  H28  CAG  CAH  109.52  3.000
 5KZ  H27  CAG  CAH  109.75  3.000
 5KZ  CAF  CAG  CAH  110.80  3.000
 5KZ  H30  CAF  H29  108.69  3.000
 5KZ  H30  CAF  OAA  109.74  3.000
 5KZ  H29  CAF  OAA  109.12  3.000
 5KZ  H30  CAF  CAG  110.83  3.000
 5KZ  H29  CAF  CAG  110.97  3.000
 5KZ  OAA  CAF  CAG  107.47  3.000
 5KZ  SAB  OAA  CAF  118.96  3.000
 5KZ  NAE  SAB  OAD  106.72  3.000
 5KZ  OAD  SAB  OAC  119.66  3.000
 5KZ  NAE  SAB  OAC  113.62  3.000
 5KZ  OAD  SAB  OAA  110.56  3.000
 5KZ  OAC  SAB  OAA  103.33  3.000
 5KZ  NAE  SAB  OAA  101.42  3.000
 5KZ  H32  NAE  H31  111.36  3.000
 5KZ  H32  NAE  SAB  112.64  3.000
 5KZ  H31  NAE  SAB  113.72  3.000
 5KZ  H6   C6   H5   108.53  3.000
 5KZ  H6   C6   O6   110.91  3.000
 5KZ  H5   C6   O6   109.74  3.000
 5KZ  H6   C6   C5   110.61  3.000
 5KZ  H5   C6   C5   110.31  3.000
 5KZ  O6   C6   C5   106.74  3.000
 5KZ  CAY  O6   C6   117.79  3.000
 5KZ  H9   CBK  H8   107.23  3.000
 5KZ  H9   CBK  H7   109.43  3.000
 5KZ  H8   CBK  H7   108.74  3.000
 5KZ  H9   CBK  CBJ  109.58  3.000
 5KZ  H8   CBK  CBJ  108.70  3.000
 5KZ  H7   CBK  CBJ  113.00  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
 5KZ  Var_01  CAJ  NAK  SAL  C1     78.11  30.0  1
 5KZ  Var_02  CBK  CBJ  O2   C2   -175.23  30.0  3
 5KZ  Var_03  OBH  CBC  O3   C3     -1.94  30.0  1
 5KZ  Var_04  CBB  CAZ  O4   C4   -176.10  30.0  1
 5KZ  Var_05  CBA  CAY  O6   C6   -178.31  30.0  3
 5KZ  Var_06  CAI  CAJ  NAK  SAL   152.42  30.0  1
 5KZ  Var_07  CAH  CAI  CAJ  NAK  -177.91  30.0  3
 5KZ  Var_08  CAG  CAH  CAI  CAJ  -178.11  30.0  3
 5KZ  Var_09  CAF  CAG  CAH  CAI  -179.34  30.0  3
 5KZ  Var_10  OAA  CAF  CAG  CAH  -176.97  30.0  3
 5KZ  Var_11  NAE  SAB  OAA  CAF    68.81  30.0  3
 5KZ  Var_12  H7   CBK  CBJ  O2     -6.07  30.0  3
 5KZ  Var_13  H10  CBD  CBC  O3      9.35  30.0  3
 5KZ  Var_14  H13  CBB  CAZ  O4     62.33  30.0  3
 5KZ  Var_15  H17  CBA  CAY  O6    101.81  30.0  3
 5KZ  Var_16  H5   C6   O6   CAY    62.52  30.0  1
 5KZ  Var_17  H31  NAE  SAB  OAA    76.17  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5KZ  chir_01  C1  O5  C2  SAL  positiv
 5KZ  chir_02  C2  O2  C3  C1   positiv
 5KZ  chir_03  C3  O3  C4  C2   positiv
 5KZ  chir_04  C4  O4  C5  C3   positiv
 5KZ  chir_05  C5  O5  C4  C6   negativ

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
 5KZ  plan-1  O3   0.020
 5KZ  plan-1  CBC  0.020
 5KZ  plan-1  OBH  0.020
 5KZ  plan-1  CBD  0.020
 5KZ  plan-2  O4   0.020
 5KZ  plan-2  CAZ  0.020
 5KZ  plan-2  OBF  0.020
 5KZ  plan-2  CBB  0.020
 5KZ  plan-3  CAY  0.020
 5KZ  plan-3  OBE  0.020
 5KZ  plan-3  CBA  0.020
 5KZ  plan-3  O6   0.020
 5KZ  plan-4  O2   0.020
 5KZ  plan-4  CBJ  0.020
 5KZ  plan-4  OBL  0.020
 5KZ  plan-4  CBK  0.020

