# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 02:48:41 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
#   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
 4SN  4SN  (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol  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_4SN
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
 4SN  C1   C  CH1   0  -0.184   2.0477   0.9476   0.1353
 4SN  C2   C  CH1   0   0.018   3.4308   1.1413   0.7546
 4SN  C3   C  CH1   0  -0.085   4.1530  -0.2049   0.7743
 4SN  C4   C  CH1   0   0.033   3.2805  -1.2617   1.4370
 4SN  O2   O  O2    0  -0.448   4.1995   2.0264  -0.0322
 4SN  CBJ  C  C     0   0.629   4.4950   3.2465   0.4414
 4SN  OBL  O  O     0  -0.527   4.1880   3.6215   1.5408
 4SN  O3   O  O2    0  -0.538   4.4136  -0.5963  -0.5635
 4SN  CBC  C  C     0   0.573   5.6714  -0.6105  -1.0295
 4SN  OBH  O  O     0  -0.405   6.6295  -0.3222  -0.3654
 4SN  CBD  C  CH3   0  -0.746   5.6981  -1.0450  -2.4612
 4SN  O4   O  O2    0  -0.464   3.9593  -2.4968   1.2901
 4SN  CAZ  C  C     0   0.438   3.7495  -3.4601   2.2004
 4SN  OBF  O  O     0  -0.292   2.9818  -3.3373   3.1172
 4SN  CBB  C  CH3   0  -0.734   4.5763  -4.6703   1.9012
 4SN  C5   C  CH1   0  -0.053   1.8530  -1.3124   0.8700
 4SN  CAY  C  C     0   0.559  -0.0993  -2.4184  -1.9524
 4SN  OBE  O  O     0  -0.423   0.6493  -2.8978  -2.7649
 4SN  CBA  C  CH3   0  -0.760  -1.5729  -2.2193  -2.1406
 4SN  O5   O  O2    0  -0.421   1.3368   0.0090   0.8792
 4SN  SAL  S  S     0   1.330   1.0183   2.4487   0.2072
 4SN  OAM  O  OS    0  -0.679   0.7354   2.7129   1.6064
 4SN  OAN  O  OS    0  -0.557   1.6867   3.4463  -0.6115
 4SN  NAK  N  NC1   0  -0.757  -0.3863   2.0842  -0.5348
 4SN  CAJ  C  CH2   0  -0.174  -1.4245   1.2564   0.0782
 4SN  CAI  C  CH2   0  -0.488  -2.7381   1.4437  -0.6628
 4SN  CAH  C  CH2   0  -0.447  -3.8383   0.5950  -0.0385
 4SN  CAG  C  CH2   0  -0.472  -5.1537   0.6874  -0.8028
 4SN  CAF  C  CH2   0  -0.224  -6.2194  -0.1361  -0.1149
 4SN  OAA  O  OC2   0  -0.499  -7.4274  -0.0509  -0.9055
 4SN  SAB  S  S     0   1.548  -8.8056  -0.4689  -0.2329
 4SN  OAC  O  OS    0  -0.495  -9.7428  -0.4316  -1.3316
 4SN  OAD  O  OS    0  -0.783  -8.6450  -1.6845   0.5348
 4SN  NAE  N  NC2   0  -0.935  -9.0204   0.7468   0.8445
 4SN  H1   H  HCH1  0   0.316   2.1263   0.7036  -0.9323
 4SN  H2   H  HCH1  0   0.324   3.3246   1.4970   1.7830
 4SN  H3   H  HCH1  0   0.294   5.0827  -0.1053   1.3394
 4SN  H4   H  HCH1  0   0.265   3.1984  -0.9905   2.4944
 4SN  H7   H  HCH3  0   0.295   5.4539   3.5197  -1.4810
 4SN  H8   H  HCH3  0   0.325   4.6913   4.9605  -0.7890
 4SN  H9   H  HCH3  0   0.294   6.2027   4.3736  -0.1189
 4SN  H10  H  HCH3  0   0.288   5.3646  -2.0805  -2.5434
 4SN  H11  H  HCH3  0   0.225   5.0213  -0.4387  -3.0626
 4SN  H12  H  HCH3  0   0.316   6.7049  -0.9673  -2.8608
 4SN  H13  H  HCH3  0   0.291   5.6290  -4.4044   1.8091
 4SN  H14  H  HCH3  0   0.240   4.4574  -5.4120   2.6852
 4SN  H15  H  HCH3  0   0.300   4.2684  -5.1069   0.9502
 4SN  H16  H  HCH1  0   0.320   1.2262  -1.8534   1.5822
 4SN  H17  H  HCH3  0   0.244  -1.7613  -1.1748  -2.3986
 4SN  H18  H  HCH3  0   0.261  -1.9405  -2.8389  -2.9538
 4SN  H19  H  HCH3  0   0.262  -2.1294  -2.4404  -1.2315
 4SN  H20  H  HNC1  0   0.382  -0.2902   1.9967  -1.5405
 4SN  H21  H  HCH2  0   0.278  -1.1469   0.2012   0.0755
 4SN  H22  H  HCH2  0   0.168  -1.5417   1.5660   1.1162
 4SN  H23  H  HCH2  0   0.242  -3.0231   2.4985  -0.6506
 4SN  H24  H  HCH2  0   0.209  -2.6109   1.1620  -1.7136
 4SN  H25  H  HCH2  0   0.262  -3.5156  -0.4506   0.0028
 4SN  H26  H  HCH2  0   0.212  -3.9912   0.9087   0.9988
 4SN  H27  H  HCH2  0   0.240  -5.4774   1.7297  -0.8628
 4SN  H28  H  HCH2  0   0.252  -5.0101   0.3311  -1.8265
 4SN  H29  H  HCH2  0   0.253  -5.9193  -1.1829  -0.0399
 4SN  H30  H  HCH2  0   0.251  -6.4037   0.2481   0.8912
 4SN  H31  H  HNC2  0   0.425  -9.3512   1.6083   0.4239
 4SN  H32  H  HNC2  0   0.423  -9.5981   0.4739   1.6313
 4SN  C6   C  CH2   0  -0.308   1.7035  -1.9856  -0.4857
 4SN  O6   O  O2    0  -0.462   0.3056  -1.9651  -0.7679
 4SN  CBK  C  CH3   0  -0.812   5.2570   4.0578  -0.5584
 4SN  H5   H  HCH2  0   0.309   2.2532  -1.4825  -1.2811
 4SN  H6   H  HCH2  0   0.277   2.0667  -3.0136  -0.4306

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
 4SN  OBF  CAZ  double  1.202  0.020  1.202
 4SN  CBD  CBC  single  1.496  0.020  1.496
 4SN  CAZ  O4   single  1.342  0.020  1.342
 4SN  CAZ  CBB  single  1.496  0.020  1.496
 4SN  O4   C4   single  1.417  0.020  1.417
 4SN  CBC  OBH  double  1.201  0.020  1.201
 4SN  CBC  O3   single  1.341  0.020  1.341
 4SN  C6   C5   single  1.521  0.020  1.521
 4SN  C6   O6   single  1.426  0.020  1.426
 4SN  C4   C5   single  1.537  0.020  1.537
 4SN  C4   C3   single  1.522  0.020  1.522
 4SN  OBE  CAY  double  1.204  0.020  1.204
 4SN  O3   C3   single  1.418  0.020  1.418
 4SN  C5   O5   single  1.419  0.020  1.419
 4SN  C3   C2   single  1.528  0.020  1.528
 4SN  O6   CAY  single  1.331  0.020  1.331
 4SN  O2   C2   single  1.412  0.020  1.412
 4SN  O2   CBJ  single  1.342  0.020  1.342
 4SN  CAY  CBA  single  1.499  0.020  1.499
 4SN  C1   O5   single  1.393  0.020  1.393
 4SN  C1   C2   single  1.528  0.020  1.528
 4SN  C1   SAL  single  1.822  0.020  1.822
 4SN  CBK  CBJ  single  1.496  0.020  1.496
 4SN  CAJ  CAI  single  1.520  0.020  1.520
 4SN  CAJ  NAK  single  1.463  0.020  1.463
 4SN  CBJ  OBL  double  1.202  0.020  1.202
 4SN  CAI  CAH  single  1.523  0.020  1.523
 4SN  NAK  SAL  single  1.630  0.020  1.630
 4SN  SAL  OAM  double  1.452  0.020  1.452
 4SN  SAL  OAN  double  1.453  0.020  1.453
 4SN  CAH  CAG  single  1.524  0.020  1.524
 4SN  CAG  CAF  single  1.512  0.020  1.512
 4SN  OAA  CAF  single  1.446  0.020  1.446
 4SN  OAA  SAB  single  1.589  0.020  1.589
 4SN  NAE  SAB  single  1.639  0.020  1.639
 4SN  OAC  SAB  deloc   1.445  0.020  1.445
 4SN  SAB  OAD  deloc   1.447  0.020  1.447
 4SN  C1   H1   single  0.970  0.020  1.090
 4SN  C2   H2   single  0.970  0.020  1.090
 4SN  C3   H3   single  0.970  0.020  1.090
 4SN  C4   H4   single  0.970  0.020  1.090
 4SN  C6   H5   single  0.970  0.020  1.090
 4SN  C6   H6   single  0.970  0.020  1.090
 4SN  CBK  H7   single  0.970  0.020  1.090
 4SN  CBK  H8   single  0.970  0.020  1.090
 4SN  CBK  H9   single  0.970  0.020  1.090
 4SN  CBD  H10  single  0.970  0.020  1.090
 4SN  CBD  H11  single  0.970  0.020  1.090
 4SN  CBD  H12  single  0.970  0.020  1.090
 4SN  CBB  H13  single  0.970  0.020  1.090
 4SN  CBB  H14  single  0.970  0.020  1.090
 4SN  CBB  H15  single  0.970  0.020  1.090
 4SN  C5   H16  single  0.970  0.020  1.090
 4SN  CBA  H17  single  0.970  0.020  1.090
 4SN  CBA  H18  single  0.970  0.020  1.090
 4SN  CBA  H19  single  0.970  0.020  1.090
 4SN  NAK  H20  single  0.890  0.020  1.040
 4SN  CAJ  H21  single  0.970  0.020  1.090
 4SN  CAJ  H22  single  0.970  0.020  1.090
 4SN  CAI  H23  single  0.970  0.020  1.090
 4SN  CAI  H24  single  0.970  0.020  1.090
 4SN  CAH  H25  single  0.970  0.020  1.090
 4SN  CAH  H26  single  0.970  0.020  1.090
 4SN  CAG  H27  single  0.970  0.020  1.090
 4SN  CAG  H28  single  0.970  0.020  1.090
 4SN  CAF  H29  single  0.970  0.020  1.090
 4SN  CAF  H30  single  0.970  0.020  1.090
 4SN  NAE  H31  single  0.890  0.020  1.040
 4SN  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
 4SN  H1   C1   SAL  105.19  3.000
 4SN  H1   C1   O5   113.96  3.000
 4SN  SAL  C1   O5   104.23  3.000
 4SN  H1   C1   C2   110.95  3.000
 4SN  SAL  C1   C2   113.03  3.000
 4SN  O5   C1   C2   109.33  3.000
 4SN  H2   C2   O2   111.91  3.000
 4SN  H2   C2   C3   108.69  3.000
 4SN  O2   C2   C3   107.59  3.000
 4SN  H2   C2   C1   109.54  3.000
 4SN  O2   C2   C1   110.27  3.000
 4SN  C3   C2   C1   108.75  3.000
 4SN  H3   C3   O3   110.90  3.000
 4SN  H3   C3   C4   109.02  3.000
 4SN  O3   C3   C4   108.93  3.000
 4SN  H3   C3   C2   109.18  3.000
 4SN  O3   C3   C2   108.54  3.000
 4SN  C4   C3   C2   110.27  3.000
 4SN  H4   C4   C5   107.15  3.000
 4SN  H4   C4   O4   110.61  3.000
 4SN  C5   C4   O4   112.21  3.000
 4SN  H4   C4   C3   106.95  3.000
 4SN  C5   C4   C3   113.24  3.000
 4SN  O4   C4   C3   106.59  3.000
 4SN  CBJ  O2   C2   119.56  3.000
 4SN  OBL  CBJ  CBK  124.92  3.000
 4SN  OBL  CBJ  O2   123.40  3.000
 4SN  CBK  CBJ  O2   111.68  3.000
 4SN  CBC  O3   C3   120.20  3.000
 4SN  CBD  CBC  OBH  125.77  3.000
 4SN  OBH  CBC  O3   123.60  3.000
 4SN  CBD  CBC  O3   110.62  3.000
 4SN  H12  CBD  H11  109.45  3.000
 4SN  H12  CBD  H10  108.88  3.000
 4SN  H11  CBD  H10  107.26  3.000
 4SN  H12  CBD  CBC  110.35  3.000
 4SN  H11  CBD  CBC  110.82  3.000
 4SN  H10  CBD  CBC  110.01  3.000
 4SN  CAZ  O4   C4   118.72  3.000
 4SN  CBB  CAZ  OBF  126.02  3.000
 4SN  CBB  CAZ  O4   111.02  3.000
 4SN  OBF  CAZ  O4   122.95  3.000
 4SN  H15  CBB  H14  108.97  3.000
 4SN  H15  CBB  H13  107.25  3.000
 4SN  H14  CBB  H13  109.48  3.000
 4SN  H15  CBB  CAZ  110.01  3.000
 4SN  H14  CBB  CAZ  110.35  3.000
 4SN  H13  CBB  CAZ  110.70  3.000
 4SN  H16  C5   O5   104.38  3.000
 4SN  H16  C5   C6   107.79  3.000
 4SN  O5   C5   C6   112.48  3.000
 4SN  H16  C5   C4   107.99  3.000
 4SN  O5   C5   C4   107.75  3.000
 4SN  C6   C5   C4   115.77  3.000
 4SN  CBA  CAY  OBE  125.40  3.000
 4SN  CBA  CAY  O6   111.44  3.000
 4SN  OBE  CAY  O6   123.14  3.000
 4SN  H19  CBA  H18  109.65  3.000
 4SN  H19  CBA  H17  107.66  3.000
 4SN  H18  CBA  H17  108.08  3.000
 4SN  H19  CBA  CAY  111.76  3.000
 4SN  H18  CBA  CAY  110.55  3.000
 4SN  H17  CBA  CAY  109.04  3.000
 4SN  C5   O5   C1   116.01  3.000
 4SN  NAK  SAL  OAN  107.06  3.000
 4SN  OAN  SAL  OAM  120.51  3.000
 4SN  NAK  SAL  OAM  108.16  3.000
 4SN  OAN  SAL  C1   106.47  3.000
 4SN  OAM  SAL  C1   107.34  3.000
 4SN  NAK  SAL  C1   106.54  3.000
 4SN  H20  NAK  CAJ  115.73  3.000
 4SN  H20  NAK  SAL  112.90  3.000
 4SN  CAJ  NAK  SAL  123.20  3.000
 4SN  H22  CAJ  H21  107.73  3.000
 4SN  H22  CAJ  CAI  109.67  3.000
 4SN  H21  CAJ  CAI  109.75  3.000
 4SN  H22  CAJ  NAK  108.35  3.000
 4SN  H21  CAJ  NAK  111.45  3.000
 4SN  CAI  CAJ  NAK  109.84  3.000
 4SN  H24  CAI  H23  106.82  3.000
 4SN  H24  CAI  CAH  109.50  3.000
 4SN  H23  CAI  CAH  110.17  3.000
 4SN  H24  CAI  CAJ  109.62  3.000
 4SN  H23  CAI  CAJ  109.81  3.000
 4SN  CAH  CAI  CAJ  110.84  3.000
 4SN  H26  CAH  H25  106.21  3.000
 4SN  H26  CAH  CAG  109.71  3.000
 4SN  H25  CAH  CAG  109.34  3.000
 4SN  H26  CAH  CAI  109.25  3.000
 4SN  H25  CAH  CAI  109.55  3.000
 4SN  CAG  CAH  CAI  112.58  3.000
 4SN  H28  CAG  H27  107.36  3.000
 4SN  H28  CAG  CAF  109.94  3.000
 4SN  H27  CAG  CAF  109.61  3.000
 4SN  H28  CAG  CAH  109.65  3.000
 4SN  H27  CAG  CAH  109.93  3.000
 4SN  CAF  CAG  CAH  110.31  3.000
 4SN  H30  CAF  H29  108.68  3.000
 4SN  H30  CAF  OAA  109.98  3.000
 4SN  H29  CAF  OAA  108.89  3.000
 4SN  H30  CAF  CAG  110.26  3.000
 4SN  H29  CAF  CAG  111.08  3.000
 4SN  OAA  CAF  CAG  107.93  3.000
 4SN  SAB  OAA  CAF  118.52  3.000
 4SN  NAE  SAB  OAD  106.80  3.000
 4SN  OAD  SAB  OAC  119.82  3.000
 4SN  NAE  SAB  OAC  113.32  3.000
 4SN  OAD  SAB  OAA  110.44  3.000
 4SN  OAC  SAB  OAA  103.53  3.000
 4SN  NAE  SAB  OAA  101.35  3.000
 4SN  H32  NAE  H31  111.39  3.000
 4SN  H32  NAE  SAB  112.67  3.000
 4SN  H31  NAE  SAB  113.60  3.000
 4SN  H6   C6   H5   107.68  3.000
 4SN  H6   C6   O6   110.46  3.000
 4SN  H5   C6   O6   110.08  3.000
 4SN  H6   C6   C5   109.82  3.000
 4SN  H5   C6   C5   113.36  3.000
 4SN  O6   C6   C5   105.45  3.000
 4SN  CAY  O6   C6   117.99  3.000
 4SN  H9   CBK  H8   107.20  3.000
 4SN  H9   CBK  H7   109.20  3.000
 4SN  H8   CBK  H7   108.95  3.000
 4SN  H9   CBK  CBJ  109.25  3.000
 4SN  H8   CBK  CBJ  109.03  3.000
 4SN  H7   CBK  CBJ  113.04  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
 4SN  Var_01  CAJ  NAK  SAL  C1     75.22  30.0  2
 4SN  Var_02  CBK  CBJ  O2   C2   -177.27  30.0  3
 4SN  Var_03  CBD  CBC  O3   C3   -179.58  30.0  1
 4SN  Var_04  OBF  CAZ  O4   C4      2.13  30.0  1
 4SN  Var_05  OBE  CAY  O6   C6      3.51  30.0  3
 4SN  Var_06  CAI  CAJ  NAK  SAL   163.19  30.0  1
 4SN  Var_07  CAH  CAI  CAJ  NAK  -179.76  30.0  3
 4SN  Var_08  CAG  CAH  CAI  CAJ  -176.52  30.0  3
 4SN  Var_09  CAF  CAG  CAH  CAI  -178.14  30.0  3
 4SN  Var_10  OAA  CAF  CAG  CAH  -177.99  30.0  3
 4SN  Var_11  NAE  SAB  OAA  CAF    69.61  30.0  3
 4SN  Var_12  H7   CBK  CBJ  O2     -1.00  30.0  3
 4SN  Var_13  H10  CBD  CBC  O3    -65.05  30.0  3
 4SN  Var_14  H13  CBB  CAZ  O4     54.23  30.0  3
 4SN  Var_15  H17  CBA  CAY  O6     78.04  30.0  3
 4SN  Var_16  H5   C6   O6   CAY    52.94  30.0  1
 4SN  Var_17  H31  NAE  SAB  OAA    77.48  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
 4SN  chir_01  C1  O5  C2  SAL  positiv
 4SN  chir_02  C2  O2  C3  C1   positiv
 4SN  chir_03  C3  O3  C4  C2   positiv
 4SN  chir_04  C4  O4  C5  C3   positiv
 4SN  chir_05  C5  O5  C4  C6   positiv

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

