# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 23:54:01 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(benzamidomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O
#
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
 QTW  QTW  '[(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(benzamidomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  78  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QTW
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
 QTW  CG   C  CH1   0  -0.223   -1.1304    1.3360  -30.3477
 QTW  CB   C  CH2   0  -0.431   -1.9145    0.1633  -29.7556
 QTW  CA   C  CH1   0  -0.201   -1.3164   -0.4163  -28.4667
 QTW  C    C  C     0   0.570   -2.2910   -1.4773  -27.9533
 QTW  O    O  O     0  -0.422   -3.3548   -1.2026  -27.4494
 QTW  N    N  NH2   0  -0.799    0.0478   -0.8192  -28.6775
 QTW  CD1  C  CH3   0  -0.653   -1.7906    1.7855  -31.6476
 QTW  CD2  C  CH3   0  -0.666   -1.0142    2.4989  -29.3690
 QTW  C1   C  CH2   0  -0.165   -7.0965   -4.4677  -29.1910
 QTW  C13  C  CR5   0   0.159  -11.4354   -5.5150  -25.3013
 QTW  C14  C  CR15  0  -0.084  -10.4059   -4.6672  -24.9800
 QTW  C15  C  CH2   0  -0.367  -11.6757   -6.9312  -24.8859
 QTW  C17  C  C     0   0.529   -9.7484   -7.7654  -23.6262
 QTW  C18  C  CR6   0  -0.027   -9.1785   -8.0184  -22.2676
 QTW  C19  C  CR16  0  -0.295   -9.5492   -7.2754  -21.1482
 QTW  C2   C  CH1   0  -0.290   -7.6195   -3.0880  -28.7918
 QTW  C20  C  CR16  0  -0.240   -8.9668   -7.5303  -19.9147
 QTW  C21  C  CR16  0  -0.251   -8.0161   -8.5337  -19.7870
 QTW  C22  C  CR16  0  -0.242   -7.6396   -9.2745  -20.9006
 QTW  C23  C  CR16  0  -0.269   -8.2092   -9.0107  -22.1363
 QTW  C3   C  CH1   0   0.015   -6.4672   -2.0934  -28.8338
 QTW  C4   C  CH1   0   0.011   -5.7204   -2.1703  -30.1746
 QTW  C5   C  CH1   0  -0.051   -5.3456   -3.5984  -30.5712
 QTW  C6   C  CH2   0  -0.225   -4.0475   -4.0994  -29.9625
 QTW  C9   C  CH2   0  -0.316   -9.9263   -2.3026  -25.7042
 QTW  N10  N  NR5   0  -0.243  -10.6976   -3.5328  -25.6390
 QTW  N11  N  N     0  -0.107  -11.8160   -3.6593  -26.3235
 QTW  N12  N  N     0  -0.321  -12.2723   -4.8511  -26.1240
 QTW  N16  N  NH1   0  -0.647  -10.9992   -7.2723  -23.6600
 QTW  N3S  N  NC1   0  -0.829   -1.8883   -2.7796  -28.1539
 QTW  O17  O  O     0  -0.483   -9.1054   -8.0066  -24.6383
 QTW  O1S  O  OS    0  -0.607   -3.1714   -4.0070  -26.3160
 QTW  O2S  O  OS    0  -0.632   -1.9755   -5.2417  -28.1412
 QTW  O3   O  OH1   0  -0.662   -6.9663   -0.7776  -28.6710
 QTW  O4   O  OH1   0  -0.675   -6.5297   -1.6657  -31.2106
 QTW  O5   O  O2    0  -0.481   -6.4242   -4.4865  -30.4330
 QTW  O6   O  OC2   0  -0.571   -4.0896   -3.9881  -28.5231
 QTW  S    S  S     0   1.639   -2.7548   -4.1183  -27.6849
 QTW  H1   H  HCH1  0   0.224   -0.1213    0.9867  -30.5840
 QTW  H2   H  HCH2  0   0.241   -2.9402    0.4847  -29.5534
 QTW  H3   H  HCH2  0   0.235   -1.9807   -0.6344  -30.5055
 QTW  H4   H  HCH1  0   0.281   -1.3322    0.3578  -27.6936
 QTW  H5   H  HNH2  0   0.369    0.4734   -1.2567  -27.8727
 QTW  H6   H  HNH2  0   0.359    0.1809   -1.4011  -29.4935
 QTW  H8   H  HCH3  0   0.228   -1.2278    2.5975  -32.1106
 QTW  H9   H  HCH3  0   0.225   -1.8488    0.9693  -32.3700
 QTW  H10  H  HCH3  0   0.214   -2.8072    2.1455  -31.4711
 QTW  H11  H  HCH3  0   0.231   -0.4565    2.2248  -28.4727
 QTW  H12  H  HCH3  0   0.231   -0.4934    3.3413  -29.8267
 QTW  H13  H  HCH3  0   0.215   -2.0006    2.8491  -29.0547
 QTW  H14  H  HCH2  0   0.246   -7.9401   -5.1512  -29.3024
 QTW  H15  H  HCH2  0   0.207   -6.4684   -4.8743  -28.3884
 QTW  H16  H  HCR5  0   0.304   -9.5331   -4.7684  -24.3585
 QTW  H17  H  HCH2  0   0.280  -12.7442   -7.0910  -24.7444
 QTW  H18  H  HCR6  0   0.261  -10.2728   -6.4734  -21.2267
 QTW  H19  H  HCH1  0   0.235   -8.3771   -2.7897  -29.5262
 QTW  H20  H  HCR6  0   0.265   -9.2519   -6.9383  -19.0551
 QTW  H21  H  HCR6  0   0.265   -7.5648   -8.7335  -18.8239
 QTW  H22  H  HCR6  0   0.264   -6.8975  -10.0562  -20.8078
 QTW  H23  H  HCR6  0   0.261   -7.9064   -9.5853  -23.0017
 QTW  H24  H  HCH1  0   0.232   -5.7705   -2.3298  -28.0244
 QTW  H25  H  HCH1  0   0.211   -4.7929   -1.5788  -30.0927
 QTW  H26  H  HCH1  0   0.281   -5.1203   -3.5821  -31.6438
 QTW  H27  H  HCH2  0   0.286   -3.8810   -5.1413  -30.2391
 QTW  H28  H  HCH2  0   0.257   -3.2252   -3.4977  -30.3596
 QTW  H29  H  HCH2  0   0.233   -8.8323   -4.1639  -27.4091
 QTW  H30  H  HCH2  0   0.224   -7.5166   -3.3046  -26.6428
 QTW  H31  H  HCH2  0   0.254   -8.7421   -1.1393  -27.0109
 QTW  H32  H  HCH2  0   0.233  -10.0247   -2.0034  -27.8287
 QTW  H33  H  HCH2  0   0.268   -9.1840   -2.3533  -24.9084
 QTW  H34  H  HCH2  0   0.283  -10.5967   -1.4738  -25.4791
 QTW  H35  H  HNC1  0   0.438   -0.9732   -2.9683  -28.5457
 QTW  H36  H  HOH1  0   0.452   -6.2454   -0.2124  -28.3735
 QTW  H37  H  HOH1  0   0.446   -6.9497   -0.8639  -30.8762
 QTW  H7   H  HCH2  0   0.271  -11.3585   -7.6162  -25.6739
 QTW  H38  H  HNH1  0   0.414  -11.5114   -7.1451  -22.8034
 QTW  C7   C  CH2   0  -0.434   -8.2858   -3.2144  -27.4185
 QTW  C8   C  CH2   0  -0.434   -9.2572   -2.0977  -27.0557

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
 QTW  CD1  CG   single    1.526  0.020  1.526
 QTW  O4   C4   single    1.408  0.020  1.408
 QTW  C5   O5   single    1.404  0.020  1.404
 QTW  C5   C4   single    1.529  0.020  1.529
 QTW  C5   C6   single    1.519  0.020  1.519
 QTW  CG   CB   single    1.530  0.020  1.530
 QTW  CG   CD2  single    1.524  0.020  1.524
 QTW  O5   C1   single    1.412  0.020  1.412
 QTW  C4   C3   single    1.537  0.020  1.537
 QTW  CB   CA   single    1.535  0.020  1.535
 QTW  C6   O6   single    1.444  0.020  1.444
 QTW  C1   C2   single    1.529  0.020  1.529
 QTW  C3   C2   single    1.523  0.020  1.523
 QTW  C3   O3   single    1.417  0.020  1.417
 QTW  C2   C7   single    1.532  0.020  1.532
 QTW  N    CA   single    1.438  0.020  1.438
 QTW  CA   C    single    1.529  0.020  1.529
 QTW  O6   S    single    1.582  0.020  1.582
 QTW  C    N3S  single    1.378  0.020  1.378
 QTW  C    O    double    1.209  0.020  1.209
 QTW  N3S  S    single    1.662  0.020  1.662
 QTW  C7   C8   single    1.524  0.020  1.524
 QTW  C8   C9   single    1.522  0.020  1.522
 QTW  O2S  S    double    1.441  0.020  1.441
 QTW  S    O1S  double    1.435  0.020  1.435
 QTW  C9   N10  single    1.454  0.020  1.454
 QTW  N11  N10  aromatic  1.317  0.020  1.317
 QTW  N11  N12  aromatic  1.292  0.020  1.292
 QTW  N10  C14  aromatic  1.344  0.020  1.344
 QTW  N12  C13  aromatic  1.348  0.020  1.348
 QTW  C14  C13  aromatic  1.372  0.020  1.372
 QTW  C13  C15  single    1.495  0.020  1.495
 QTW  C15  N16  single    1.441  0.020  1.441
 QTW  O17  C17  double    1.223  0.020  1.223
 QTW  N16  C17  single    1.345  0.020  1.345
 QTW  C17  C18  single    1.495  0.020  1.495
 QTW  C18  C23  aromatic  1.393  0.020  1.393
 QTW  C18  C19  aromatic  1.394  0.020  1.394
 QTW  C23  C22  aromatic  1.386  0.020  1.386
 QTW  C19  C20  aromatic  1.388  0.020  1.388
 QTW  C22  C21  aromatic  1.389  0.020  1.389
 QTW  C20  C21  aromatic  1.388  0.020  1.388
 QTW  CG   H1   single    0.970  0.020  1.090
 QTW  CB   H2   single    0.970  0.020  1.090
 QTW  CB   H3   single    0.970  0.020  1.090
 QTW  CA   H4   single    0.970  0.020  1.090
 QTW  N    H5   single    0.890  0.020  1.040
 QTW  N    H6   single    0.890  0.020  1.040
 QTW  CD1  H8   single    0.970  0.020  1.090
 QTW  CD1  H9   single    0.970  0.020  1.090
 QTW  CD1  H10  single    0.970  0.020  1.090
 QTW  CD2  H11  single    0.970  0.020  1.090
 QTW  CD2  H12  single    0.970  0.020  1.090
 QTW  CD2  H13  single    0.970  0.020  1.090
 QTW  C1   H14  single    0.970  0.020  1.090
 QTW  C1   H15  single    0.970  0.020  1.090
 QTW  C14  H16  single    0.930  0.020  1.080
 QTW  C15  H17  single    0.970  0.020  1.090
 QTW  C19  H18  single    0.930  0.020  1.080
 QTW  C2   H19  single    0.970  0.020  1.090
 QTW  C20  H20  single    0.930  0.020  1.080
 QTW  C21  H21  single    0.930  0.020  1.080
 QTW  C22  H22  single    0.930  0.020  1.080
 QTW  C23  H23  single    0.930  0.020  1.080
 QTW  C3   H24  single    0.970  0.020  1.090
 QTW  C4   H25  single    0.970  0.020  1.090
 QTW  C5   H26  single    0.970  0.020  1.090
 QTW  C6   H27  single    0.970  0.020  1.090
 QTW  C6   H28  single    0.970  0.020  1.090
 QTW  C7   H29  single    0.970  0.020  1.090
 QTW  C7   H30  single    0.970  0.020  1.090
 QTW  C8   H31  single    0.970  0.020  1.090
 QTW  C8   H32  single    0.970  0.020  1.090
 QTW  C9   H33  single    0.970  0.020  1.090
 QTW  C9   H34  single    0.970  0.020  1.090
 QTW  N3S  H35  single    0.860  0.020  1.020
 QTW  O3   H36  single    0.850  0.020  0.980
 QTW  O4   H37  single    0.850  0.020  0.980
 QTW  C15  H7   single    0.970  0.020  1.090
 QTW  N16  H38  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
 QTW  H1   CG   CD2  108.18  3.000
 QTW  H1   CG   CD1  108.02  3.000
 QTW  CD2  CG   CD1  110.81  3.000
 QTW  H1   CG   CB   108.17  3.000
 QTW  CD2  CG   CB   112.04  3.000
 QTW  CD1  CG   CB   109.50  3.000
 QTW  H3   CB   H2   106.47  3.000
 QTW  H3   CB   CA   108.84  3.000
 QTW  H2   CB   CA   108.74  3.000
 QTW  H3   CB   CG   108.89  3.000
 QTW  H2   CB   CG   109.09  3.000
 QTW  CA   CB   CG   114.51  3.000
 QTW  H4   CA   N    108.39  3.000
 QTW  H4   CA   C    104.15  3.000
 QTW  N    CA   C    117.35  3.000
 QTW  H4   CA   CB   108.70  3.000
 QTW  C    CA   CB   107.19  3.000
 QTW  N    CA   CB   110.64  3.000
 QTW  N3S  C    O    122.19  3.000
 QTW  O    C    CA   122.89  3.000
 QTW  N3S  C    CA   114.87  3.000
 QTW  H6   N    H5   109.78  3.000
 QTW  H6   N    CA   113.85  3.000
 QTW  H5   N    CA   113.84  3.000
 QTW  H10  CD1  H9   107.68  3.000
 QTW  H10  CD1  H8   107.65  3.000
 QTW  H9   CD1  H8   107.65  3.000
 QTW  H10  CD1  CG   111.22  3.000
 QTW  H9   CD1  CG   111.51  3.000
 QTW  H8   CD1  CG   110.95  3.000
 QTW  H13  CD2  H12  107.70  3.000
 QTW  H13  CD2  H11  107.80  3.000
 QTW  H12  CD2  H11  107.15  3.000
 QTW  H13  CD2  CG   111.12  3.000
 QTW  H12  CD2  CG   110.86  3.000
 QTW  H11  CD2  CG   112.01  3.000
 QTW  H15  C1   H14  106.57  3.000
 QTW  H15  C1   O5   111.45  3.000
 QTW  H14  C1   O5   105.65  3.000
 QTW  H15  C1   C2   109.83  3.000
 QTW  H14  C1   C2   109.11  3.000
 QTW  O5   C1   C2   113.86  3.000
 QTW  N12  C13  C15  122.42  3.000
 QTW  C15  C13  C14  129.86  3.000
 QTW  N12  C13  C14  107.72  3.000
 QTW  H16  C14  N10  122.59  3.000
 QTW  H16  C14  C13  133.29  3.000
 QTW  N10  C14  C13  104.12  3.000
 QTW  H7   C15  H17  106.66  3.000
 QTW  H7   C15  N16  109.23  3.000
 QTW  H17  C15  N16  108.37  3.000
 QTW  H7   C15  C13  110.32  3.000
 QTW  H17  C15  C13  109.42  3.000
 QTW  N16  C15  C13  112.64  3.000
 QTW  O17  C17  N16  122.71  3.000
 QTW  N16  C17  C18  116.07  3.000
 QTW  O17  C17  C18  121.21  3.000
 QTW  C23  C18  C19  119.28  3.000
 QTW  C19  C18  C17  122.57  3.000
 QTW  C23  C18  C17  118.13  3.000
 QTW  H18  C19  C20  118.74  3.000
 QTW  H18  C19  C18  120.95  3.000
 QTW  C20  C19  C18  120.29  3.000
 QTW  H19  C2   C7   108.81  3.000
 QTW  H19  C2   C3   109.07  3.000
 QTW  C7   C2   C3   114.07  3.000
 QTW  H19  C2   C1   107.88  3.000
 QTW  C7   C2   C1   107.97  3.000
 QTW  C3   C2   C1   108.87  3.000
 QTW  H20  C20  C21  120.19  3.000
 QTW  H20  C20  C19  119.67  3.000
 QTW  C21  C20  C19  120.13  3.000
 QTW  H21  C21  C22  120.12  3.000
 QTW  H21  C21  C20  120.06  3.000
 QTW  C22  C21  C20  119.82  3.000
 QTW  H22  C22  C23  119.72  3.000
 QTW  H22  C22  C21  120.16  3.000
 QTW  C23  C22  C21  120.12  3.000
 QTW  H23  C23  C22  119.81  3.000
 QTW  H23  C23  C18  119.83  3.000
 QTW  C22  C23  C18  120.36  3.000
 QTW  H24  C3   O3   109.88  3.000
 QTW  H24  C3   C4   108.99  3.000
 QTW  O3   C3   C4   108.54  3.000
 QTW  H24  C3   C2   108.69  3.000
 QTW  O3   C3   C2   109.68  3.000
 QTW  C4   C3   C2   111.05  3.000
 QTW  H25  C4   O4   110.23  3.000
 QTW  H25  C4   C5   108.30  3.000
 QTW  O4   C4   C5   106.55  3.000
 QTW  H25  C4   C3   108.48  3.000
 QTW  C5   C4   C3   113.09  3.000
 QTW  O4   C4   C3   110.16  3.000
 QTW  H26  C5   O5   105.29  3.000
 QTW  H26  C5   C6   102.79  3.000
 QTW  O5   C5   C6   114.11  3.000
 QTW  H26  C5   C4   106.88  3.000
 QTW  C6   C5   C4   114.44  3.000
 QTW  O5   C5   C4   112.15  3.000
 QTW  H28  C6   H27  108.58  3.000
 QTW  H28  C6   O6   109.97  3.000
 QTW  H27  C6   O6   109.32  3.000
 QTW  H28  C6   C5   108.40  3.000
 QTW  H27  C6   C5   110.11  3.000
 QTW  O6   C6   C5   110.43  3.000
 QTW  H34  C9   H33  107.68  3.000
 QTW  H34  C9   N10  107.94  3.000
 QTW  H33  C9   N10  106.82  3.000
 QTW  H34  C9   C8   110.58  3.000
 QTW  H33  C9   C8   110.82  3.000
 QTW  N10  C9   C8   112.78  3.000
 QTW  N11  N10  C9   120.56  3.000
 QTW  N11  N10  C14  110.98  3.000
 QTW  C9   N10  C14  128.40  3.000
 QTW  N12  N11  N10  107.95  3.000
 QTW  N11  N12  C13  109.23  3.000
 QTW  H38  N16  C17  119.90  3.000
 QTW  H38  N16  C15  117.08  3.000
 QTW  C17  N16  C15  123.01  3.000
 QTW  H35  N3S  S    115.46  3.000
 QTW  H35  N3S  C    119.76  3.000
 QTW  S    N3S  C    124.60  3.000
 QTW  H36  O3   C3   108.47  3.000
 QTW  H37  O4   C4   107.03  3.000
 QTW  C5   O5   C1   116.35  3.000
 QTW  S    O6   C6   119.82  3.000
 QTW  O6   S    O2S  110.65  3.000
 QTW  O2S  S    O1S  121.29  3.000
 QTW  O6   S    O1S  104.72  3.000
 QTW  O1S  S    N3S  110.98  3.000
 QTW  O2S  S    N3S  104.86  3.000
 QTW  O6   S    N3S  102.95  3.000
 QTW  H30  C7   H29  105.82  3.000
 QTW  H30  C7   C8   109.82  3.000
 QTW  H29  C7   C8   108.37  3.000
 QTW  H30  C7   C2   109.63  3.000
 QTW  H29  C7   C2   107.23  3.000
 QTW  C8   C7   C2   115.48  3.000
 QTW  H32  C8   H31  106.57  3.000
 QTW  H32  C8   C9   109.31  3.000
 QTW  H31  C8   C9   106.85  3.000
 QTW  H32  C8   C7   110.02  3.000
 QTW  H31  C8   C7   110.69  3.000
 QTW  C9   C8   C7   113.14  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
 QTW  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 QTW  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 QTW  CONST_03  N12  N11  N10  C14     0.00   0.0  0
 QTW  CONST_04  N11  N12  C13  C14     0.00   0.0  0
 QTW  CONST_05  C21  C22  C23  C18     0.00   0.0  0
 QTW  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 QTW  CONST_07  C22  C23  C18  C19     0.00   0.0  0
 QTW  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 QTW  CONST_09  C23  C18  C19  C20     0.00   0.0  0
 QTW  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 QTW  CONST_11  N12  C13  C14  N10     0.00   0.0  0
 QTW  CONST_12  C9   N10  C14  C13   180.00   0.0  0
 QTW  CONST_13  N11  N12  C13  C15   180.00   0.0  0
 QTW  CONST_14  N10  C14  C13  C15   180.00   0.0  0
 QTW  CONST_15  C22  C23  C18  C17   180.00   0.0  0
 QTW  CONST_16  C20  C19  C18  C17   180.00   0.0  0
 QTW  CONST_17  N12  N11  N10  C9    180.00   0.0  0
 QTW  CONST_18  H22  C22  C23  C18   180.00   0.0  0
 QTW  CONST_19  H20  C20  C19  C18   180.00   0.0  0
 QTW  CONST_20  H23  C23  C18  C19   180.00   0.0  0
 QTW  CONST_21  H21  C21  C20  C19   180.00   0.0  0
 QTW  CONST_22  H18  C19  C20  C21   180.00   0.0  0
 QTW  CONST_23  H16  C14  N10  N11   180.00   0.0  0
 QTW  CONST_24  C18  C17  N16  C15   180.00   0.0  0
 QTW  CONST_25  H38  N16  C17  C18     0.00   0.0  0
 QTW  CONST_26  S    N3S  C    CA    180.00   0.0  0
 QTW  CONST_27  S    N3S  C    O       0.00   0.0  0
 QTW  CONST_28  O17  C17  N16  C15     0.00   0.0  0
 QTW  CONST_29  H35  N3S  C    CA      0.00   0.0  0
 QTW  Var_01    H14  C1   O5   C5    175.41  30.0  1
 QTW  Var_02    C8   C9   N10  C14   107.16  30.0  2
 QTW  Var_03    N16  C15  C13  C14    23.03  30.0  2
 QTW  Var_04    O17  C17  C18  C19   151.03  30.0  2
 QTW  Var_05    C17  N16  C15  C13   -89.64  30.0  3
 QTW  Var_06    C9   C8   C7   C2    177.88  30.0  3
 QTW  Var_07    N10  C9   C8   C7    -60.04  30.0  3
 QTW  Var_08    CD1  CG   CB   CA    177.80  30.0  2
 QTW  Var_09    O6   S    N3S  C      62.17  30.0  3
 QTW  Var_10    N3S  S    O6   C6     65.86  30.0  3
 QTW  Var_11    H8   CD1  CG   CB   -177.84  30.0  3
 QTW  Var_12    H11  CD2  CG   CB     63.06  30.0  3
 QTW  Var_13    H27  C6   O6   S      73.14  30.0  2

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
 QTW  chir_01  CA  CB  N   C   positiv
 QTW  chir_02  C2  C1  C3  C7  positiv
 QTW  chir_03  C3  O3  C2  C4  negativ
 QTW  chir_04  C4  O4  C5  C3  positiv
 QTW  chir_05  C5  O5  C6  C4  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
 QTW  plan-1  C13  0.020
 QTW  plan-1  C14  0.020
 QTW  plan-1  C15  0.020
 QTW  plan-1  C9   0.020
 QTW  plan-1  N10  0.020
 QTW  plan-1  N11  0.020
 QTW  plan-1  N12  0.020
 QTW  plan-1  H16  0.020
 QTW  plan-2  C17  0.020
 QTW  plan-2  C18  0.020
 QTW  plan-2  C19  0.020
 QTW  plan-2  C20  0.020
 QTW  plan-2  C21  0.020
 QTW  plan-2  C22  0.020
 QTW  plan-2  C23  0.020
 QTW  plan-2  H18  0.020
 QTW  plan-2  H20  0.020
 QTW  plan-2  H21  0.020
 QTW  plan-2  H22  0.020
 QTW  plan-2  H23  0.020
 QTW  plan-3  CA   0.020
 QTW  plan-3  C    0.020
 QTW  plan-3  O    0.020
 QTW  plan-3  N3S  0.020
 QTW  plan-3  S    0.020
 QTW  plan-3  H35  0.020
 QTW  plan-4  C15  0.020
 QTW  plan-4  C17  0.020
 QTW  plan-4  C18  0.020
 QTW  plan-4  N16  0.020
 QTW  plan-4  O17  0.020
 QTW  plan-4  H38  0.020

