# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 19:03:22 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]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)NCc3ccccc3)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
 OW2  OW2  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  83  42  .  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_OW2
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
 OW2  C9   C  CH2   0  -0.320  -10.2530  -2.0154  -25.0961
 OW2  C8   C  CH2   0  -0.426   -9.1539  -2.1950  -26.1382
 OW2  C7   C  CH2   0  -0.438   -8.3667  -3.4878  -25.9528
 OW2  C1   C  CH2   0  -0.170   -6.9647  -5.3180  -26.8298
 OW2  C2   C  CH1   0  -0.290   -7.4539  -3.8967  -27.1098
 OW2  C3   C  CH1   0   0.017   -6.2290  -3.0132  -27.3008
 OW2  C4   C  CH1   0   0.003   -5.2969  -3.6059  -28.3705
 OW2  C5   C  CH1   0  -0.044   -4.9796  -5.0827  -28.1342
 OW2  C6   C  CH2   0  -0.230   -3.8120  -5.3167  -27.1877
 OW2  CA   C  CH1   0  -0.201   -1.4395  -1.0960  -27.4225
 OW2  CB   C  CH2   0  -0.433   -2.2022  -0.9182  -28.7421
 OW2  N    N  NH2   0  -0.800   -0.1215  -1.6152  -27.6600
 OW2  C    C  C     0   0.578   -2.3484  -1.8841  -26.4758
 OW2  O    O  O     0  -0.429   -3.4136  -1.4618  -26.0885
 OW2  CG   C  CH1   0  -0.218   -1.4830  -0.0630  -29.7853
 OW2  CD1  C  CH3   0  -0.652   -2.3512   0.0398  -31.0359
 OW2  CD2  C  CH3   0  -0.667   -1.1388   1.3227  -29.2513
 OW2  C13  C  CR5   0   0.161  -12.3045  -4.9296  -25.0479
 OW2  C14  C  CR15  0  -0.084  -11.3226  -4.1935  -24.4364
 OW2  C15  C  CH2   0  -0.353  -12.8124  -6.2947  -24.7173
 OW2  C17  C  C     0   0.737  -10.7077  -7.5193  -24.9209
 OW2  C19  C  CH2   0  -0.331   -8.5380  -8.6511  -24.7957
 OW2  C20  C  CR6   0   0.082   -7.4574  -7.7522  -24.2343
 OW2  C21  C  CR16  0  -0.283   -6.1236  -8.0364  -24.5243
 OW2  C22  C  CR16  0  -0.243   -5.1029  -7.2375  -24.0332
 OW2  C23  C  CR16  0  -0.261   -5.4007  -6.1383  -23.2359
 OW2  C24  C  CR16  0  -0.238   -6.7241  -5.8453  -22.9472
 OW2  C25  C  CR16  0  -0.293   -7.7457  -6.6465  -23.4448
 OW2  N10  N  NR5   0  -0.236  -11.2485  -3.0701  -25.1700
 OW2  N11  N  N     0  -0.114  -12.1181  -3.0961  -26.1604
 OW2  N12  N  N     0  -0.326  -12.7642  -4.2133  -26.0918
 OW2  N16  N  NH1   0  -0.684  -11.7860  -7.1517  -24.1811
 OW2  N18  N  NH1   0  -0.677   -9.8602  -8.3888  -24.2996
 OW2  N3S  N  NC1   0  -0.831   -1.8788  -3.1310  -26.1250
 OW2  O17  O  O     0  -0.521  -10.5295  -7.1111  -26.0622
 OW2  O1S  O  OS    0  -0.630   -1.8093  -5.3309  -25.0017
 OW2  O2S  O  OS    0  -0.605   -3.1754  -3.5019  -23.9631
 OW2  O3   O  OH1   0  -0.663   -6.6156  -1.7147  -27.7144
 OW2  O4   O  OH1   0  -0.674   -5.8964  -3.5150  -29.6413
 OW2  O5   O  O2    0  -0.481   -6.1273  -5.8337  -27.8452
 OW2  O6   O  OC2   0  -0.565   -3.9674  -4.5644  -25.9617
 OW2  S    S  S     0   1.637   -2.6808  -4.1891  -25.1223
 OW2  H1   H  HCH2  0   0.266   -9.8427  -2.0289  -24.0867
 OW2  H2   H  HCH2  0   0.282  -10.7619  -1.0623  -25.2329
 OW2  H3   H  HCH2  0   0.247   -8.5003  -1.3268  -26.0681
 OW2  H4   H  HCH2  0   0.229   -9.6040  -2.1668  -27.1339
 OW2  H5   H  HCH2  0   0.243   -9.0740  -4.3130  -25.8181
 OW2  H6   H  HCH2  0   0.222   -7.7833  -3.4404  -25.0262
 OW2  H7   H  HCH2  0   0.241   -7.8174  -5.9964  -26.7687
 OW2  H8   H  HCH2  0   0.226   -6.4681  -5.3454  -25.8524
 OW2  H9   H  HCH1  0   0.230   -8.0428  -3.9031  -28.0350
 OW2  H10  H  HCH1  0   0.229   -5.6958  -2.9611  -26.3474
 OW2  H11  H  HCH1  0   0.211   -4.3497  -3.0424  -28.3589
 OW2  H12  H  HCH1  0   0.278   -4.6055  -5.4852  -29.0827
 OW2  H13  H  HCH2  0   0.283   -3.7255  -6.3758  -26.9431
 OW2  H14  H  HCH2  0   0.259   -2.9007  -5.0008  -27.7026
 OW2  H15  H  HCH1  0   0.285   -1.3370  -0.1164  -26.9454
 OW2  H16  H  HCH2  0   0.239   -3.1769  -0.4728  -28.5240
 OW2  H17  H  HCH2  0   0.236   -2.4035  -1.9070  -29.1729
 OW2  H18  H  HNH2  0   0.370    0.4394  -1.7162  -26.8265
 OW2  H19  H  HNH2  0   0.359   -0.1054  -2.4707  -28.1983
 OW2  H21  H  HCH1  0   0.224   -0.5503  -0.5660  -30.0560
 OW2  H22  H  HCH3  0   0.228   -1.8464   0.6052  -31.8205
 OW2  H23  H  HCH3  0   0.225   -2.5922  -0.9457  -31.4390
 OW2  H24  H  HCH3  0   0.214   -3.2943   0.5465  -30.8165
 OW2  H25  H  HCH3  0   0.231   -0.4302   1.2783  -28.4236
 OW2  H26  H  HCH3  0   0.230   -0.6871   1.9362  -30.0324
 OW2  H27  H  HCH3  0   0.215   -2.0342   1.8423  -28.8998
 OW2  H28  H  HCR5  0   0.301  -10.6893  -4.3782  -23.5856
 OW2  H29  H  HCH2  0   0.273  -13.5975  -6.2358  -23.9628
 OW2  H30  H  HCH2  0   0.254  -13.2729  -6.7251  -25.6107
 OW2  H31  H  HCH2  0   0.262   -8.2864  -9.6911  -24.5771
 OW2  H32  H  HCR6  0   0.244   -5.8812  -8.8945  -25.1416
 OW2  H33  H  HCR6  0   0.246   -4.0734  -7.4730  -24.2728
 OW2  H34  H  HCR6  0   0.244   -4.6093  -5.5136  -22.8461
 OW2  H35  H  HCR6  0   0.248   -6.9675  -4.9874  -22.3333
 OW2  H36  H  HCR6  0   0.234   -8.7722  -6.3990  -23.2059
 OW2  H37  H  HNH1  0   0.400  -11.9147  -7.5152  -23.2524
 OW2  H38  H  HNC1  0   0.440   -0.9575  -3.4167  -26.4371
 OW2  H39  H  HOH1  0   0.449   -5.8950  -1.1082  -27.5124
 OW2  H40  H  HOH1  0   0.445   -6.3137  -2.6469  -29.6959
 OW2  H20  H  HCH2  0   0.264   -8.5528  -8.5655  -25.8827
 OW2  H41  H  HNH1  0   0.392  -10.0312  -8.6180  -23.3332

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
 OW2  CD1  CG   single    1.526  0.020  1.526
 OW2  O4   C4   single    1.408  0.020  1.408
 OW2  CG   CB   single    1.529  0.020  1.529
 OW2  CG   CD2  single    1.524  0.020  1.524
 OW2  C5   O5   single    1.402  0.020  1.402
 OW2  C5   C4   single    1.529  0.020  1.529
 OW2  C5   C6   single    1.521  0.020  1.521
 OW2  O5   C1   single    1.414  0.020  1.414
 OW2  C4   C3   single    1.538  0.020  1.538
 OW2  CB   CA   single    1.535  0.020  1.535
 OW2  C6   O6   single    1.447  0.020  1.447
 OW2  C1   C2   single    1.529  0.020  1.529
 OW2  C2   C3   single    1.522  0.020  1.522
 OW2  C2   C7   single    1.529  0.020  1.529
 OW2  C3   O3   single    1.417  0.020  1.417
 OW2  N    CA   single    1.436  0.020  1.436
 OW2  CA   C    single    1.531  0.020  1.531
 OW2  O6   S    single    1.581  0.020  1.581
 OW2  C    N3S  single    1.378  0.020  1.378
 OW2  C    O    double    1.209  0.020  1.209
 OW2  N3S  S    single    1.664  0.020  1.664
 OW2  C7   C8   single    1.525  0.020  1.525
 OW2  C8   C9   single    1.525  0.020  1.525
 OW2  S    O1S  double    1.442  0.020  1.442
 OW2  S    O2S  double    1.435  0.020  1.435
 OW2  N11  N12  aromatic  1.292  0.020  1.292
 OW2  N11  N10  aromatic  1.318  0.020  1.318
 OW2  C9   N10  single    1.452  0.020  1.452
 OW2  N12  C13  aromatic  1.347  0.020  1.347
 OW2  N10  C14  aromatic  1.344  0.020  1.344
 OW2  C13  C14  aromatic  1.371  0.020  1.371
 OW2  C13  C15  single    1.494  0.020  1.494
 OW2  C15  N16  single    1.441  0.020  1.441
 OW2  O17  C17  double    1.225  0.020  1.225
 OW2  N16  C17  single    1.358  0.020  1.358
 OW2  C17  N18  single    1.364  0.020  1.364
 OW2  N18  C19  single    1.436  0.020  1.436
 OW2  C19  C20  single    1.514  0.020  1.514
 OW2  C25  C20  aromatic  1.389  0.020  1.389
 OW2  C25  C24  aromatic  1.390  0.020  1.390
 OW2  C20  C21  aromatic  1.394  0.020  1.394
 OW2  C24  C23  aromatic  1.386  0.020  1.386
 OW2  C21  C22  aromatic  1.386  0.020  1.386
 OW2  C23  C22  aromatic  1.390  0.020  1.390
 OW2  C9   H1   single    0.970  0.020  1.090
 OW2  C9   H2   single    0.970  0.020  1.090
 OW2  C8   H3   single    0.970  0.020  1.090
 OW2  C8   H4   single    0.970  0.020  1.090
 OW2  C7   H5   single    0.970  0.020  1.090
 OW2  C7   H6   single    0.970  0.020  1.090
 OW2  C1   H7   single    0.970  0.020  1.090
 OW2  C1   H8   single    0.970  0.020  1.090
 OW2  C2   H9   single    0.970  0.020  1.090
 OW2  C3   H10  single    0.970  0.020  1.090
 OW2  C4   H11  single    0.970  0.020  1.090
 OW2  C5   H12  single    0.970  0.020  1.090
 OW2  C6   H13  single    0.970  0.020  1.090
 OW2  C6   H14  single    0.970  0.020  1.090
 OW2  CA   H15  single    0.970  0.020  1.090
 OW2  CB   H16  single    0.970  0.020  1.090
 OW2  CB   H17  single    0.970  0.020  1.090
 OW2  N    H18  single    0.890  0.020  1.040
 OW2  N    H19  single    0.890  0.020  1.040
 OW2  CG   H21  single    0.970  0.020  1.090
 OW2  CD1  H22  single    0.970  0.020  1.090
 OW2  CD1  H23  single    0.970  0.020  1.090
 OW2  CD1  H24  single    0.970  0.020  1.090
 OW2  CD2  H25  single    0.970  0.020  1.090
 OW2  CD2  H26  single    0.970  0.020  1.090
 OW2  CD2  H27  single    0.970  0.020  1.090
 OW2  C14  H28  single    0.930  0.020  1.080
 OW2  C15  H29  single    0.970  0.020  1.090
 OW2  C15  H30  single    0.970  0.020  1.090
 OW2  C19  H31  single    0.970  0.020  1.090
 OW2  C21  H32  single    0.930  0.020  1.080
 OW2  C22  H33  single    0.930  0.020  1.080
 OW2  C23  H34  single    0.930  0.020  1.080
 OW2  C24  H35  single    0.930  0.020  1.080
 OW2  C25  H36  single    0.930  0.020  1.080
 OW2  N16  H37  single    0.860  0.020  1.020
 OW2  N3S  H38  single    0.860  0.020  1.020
 OW2  O3   H39  single    0.850  0.020  0.980
 OW2  O4   H40  single    0.850  0.020  0.980
 OW2  C19  H20  single    0.970  0.020  1.090
 OW2  N18  H41  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
 OW2  H2   C9   H1   107.65  3.000
 OW2  H2   C9   N10  107.99  3.000
 OW2  H1   C9   N10  107.24  3.000
 OW2  H2   C9   C8   110.73  3.000
 OW2  H1   C9   C8   111.11  3.000
 OW2  N10  C9   C8   111.95  3.000
 OW2  H4   C8   H3   106.57  3.000
 OW2  H4   C8   C7   110.19  3.000
 OW2  H3   C8   C7   110.99  3.000
 OW2  H4   C8   C9   108.83  3.000
 OW2  H3   C8   C9   107.14  3.000
 OW2  C7   C8   C9   112.88  3.000
 OW2  H6   C7   H5   105.80  3.000
 OW2  H6   C7   C2   109.48  3.000
 OW2  H5   C7   C2   106.09  3.000
 OW2  H6   C7   C8   109.93  3.000
 OW2  H5   C7   C8   108.69  3.000
 OW2  C2   C7   C8   116.28  3.000
 OW2  H8   C1   H7   106.76  3.000
 OW2  H8   C1   O5   111.28  3.000
 OW2  H7   C1   O5   106.04  3.000
 OW2  H8   C1   C2   109.35  3.000
 OW2  H7   C1   C2   109.76  3.000
 OW2  O5   C1   C2   113.40  3.000
 OW2  H9   C2   C3   109.24  3.000
 OW2  H9   C2   C1   108.71  3.000
 OW2  C3   C2   C1   107.76  3.000
 OW2  H9   C2   C7   108.62  3.000
 OW2  C3   C2   C7   114.84  3.000
 OW2  C1   C2   C7   107.51  3.000
 OW2  H10  C3   O3   110.12  3.000
 OW2  H10  C3   C4   109.23  3.000
 OW2  O3   C3   C4   108.40  3.000
 OW2  H10  C3   C2   108.09  3.000
 OW2  O3   C3   C2   110.43  3.000
 OW2  C4   C3   C2   110.57  3.000
 OW2  H11  C4   O4   110.02  3.000
 OW2  H11  C4   C5   108.29  3.000
 OW2  O4   C4   C5   106.87  3.000
 OW2  H11  C4   C3   108.45  3.000
 OW2  C5   C4   C3   113.00  3.000
 OW2  O4   C4   C3   110.18  3.000
 OW2  H12  C5   O5   105.14  3.000
 OW2  H12  C5   C6   102.71  3.000
 OW2  O5   C5   C6   114.70  3.000
 OW2  H12  C5   C4   106.96  3.000
 OW2  C6   C5   C4   113.83  3.000
 OW2  O5   C5   C4   112.29  3.000
 OW2  H14  C6   H13  108.68  3.000
 OW2  H14  C6   O6   109.78  3.000
 OW2  H13  C6   O6   108.87  3.000
 OW2  H14  C6   C5   107.60  3.000
 OW2  H13  C6   C5   110.48  3.000
 OW2  O6   C6   C5   111.40  3.000
 OW2  H15  CA   C    104.29  3.000
 OW2  H15  CA   N    108.03  3.000
 OW2  C    CA   N    117.45  3.000
 OW2  H15  CA   CB   108.53  3.000
 OW2  C    CA   CB   107.24  3.000
 OW2  N    CA   CB   110.84  3.000
 OW2  H17  CB   H16  106.37  3.000
 OW2  H17  CB   CG   108.82  3.000
 OW2  H16  CB   CG   109.12  3.000
 OW2  H17  CB   CA   108.93  3.000
 OW2  H16  CB   CA   108.58  3.000
 OW2  CG   CB   CA   114.69  3.000
 OW2  H19  N    H18  110.24  3.000
 OW2  H19  N    CA   114.12  3.000
 OW2  H18  N    CA   114.17  3.000
 OW2  N3S  C    O    122.32  3.000
 OW2  O    C    CA   122.76  3.000
 OW2  N3S  C    CA   114.90  3.000
 OW2  H21  CG   CD2  108.19  3.000
 OW2  H21  CG   CD1  108.26  3.000
 OW2  CD2  CG   CD1  110.75  3.000
 OW2  H21  CG   CB   108.23  3.000
 OW2  CD2  CG   CB   112.07  3.000
 OW2  CD1  CG   CB   109.22  3.000
 OW2  H24  CD1  H23  107.59  3.000
 OW2  H24  CD1  H22  107.67  3.000
 OW2  H23  CD1  H22  107.72  3.000
 OW2  H24  CD1  CG   110.96  3.000
 OW2  H23  CD1  CG   111.55  3.000
 OW2  H22  CD1  CG   111.17  3.000
 OW2  H27  CD2  H26  107.58  3.000
 OW2  H27  CD2  H25  107.91  3.000
 OW2  H26  CD2  H25  107.29  3.000
 OW2  H27  CD2  CG   111.08  3.000
 OW2  H26  CD2  CG   110.72  3.000
 OW2  H25  CD2  CG   112.06  3.000
 OW2  N12  C13  C15  122.80  3.000
 OW2  C15  C13  C14  129.46  3.000
 OW2  N12  C13  C14  107.73  3.000
 OW2  H28  C14  N10  122.85  3.000
 OW2  H28  C14  C13  132.97  3.000
 OW2  N10  C14  C13  104.17  3.000
 OW2  H30  C15  H29  106.46  3.000
 OW2  H30  C15  N16  111.72  3.000
 OW2  H29  C15  N16  106.71  3.000
 OW2  H30  C15  C13  108.79  3.000
 OW2  H29  C15  C13  110.40  3.000
 OW2  N16  C15  C13  112.57  3.000
 OW2  O17  C17  N18  123.12  3.000
 OW2  N18  C17  N16  114.69  3.000
 OW2  O17  C17  N16  122.18  3.000
 OW2  H20  C19  H31  106.10  3.000
 OW2  H20  C19  N18  108.52  3.000
 OW2  H31  C19  N18  108.47  3.000
 OW2  H20  C19  C20  109.44  3.000
 OW2  H31  C19  C20  109.08  3.000
 OW2  N18  C19  C20  114.87  3.000
 OW2  C25  C20  C21  118.62  3.000
 OW2  C21  C20  C19  119.00  3.000
 OW2  C25  C20  C19  122.37  3.000
 OW2  H32  C21  C22  119.55  3.000
 OW2  H32  C21  C20  119.57  3.000
 OW2  C22  C21  C20  120.89  3.000
 OW2  H33  C22  C23  120.17  3.000
 OW2  H33  C22  C21  119.75  3.000
 OW2  C23  C22  C21  120.08  3.000
 OW2  H34  C23  C24  120.12  3.000
 OW2  H34  C23  C22  120.46  3.000
 OW2  C24  C23  C22  119.42  3.000
 OW2  H35  C24  C25  119.63  3.000
 OW2  H35  C24  C23  120.02  3.000
 OW2  C25  C24  C23  120.35  3.000
 OW2  H36  C25  C24  119.08  3.000
 OW2  H36  C25  C20  120.28  3.000
 OW2  C24  C25  C20  120.64  3.000
 OW2  N11  N10  C14  110.94  3.000
 OW2  C14  N10  C9   128.11  3.000
 OW2  N11  N10  C9   120.32  3.000
 OW2  N12  N11  N10  107.87  3.000
 OW2  N11  N12  C13  109.29  3.000
 OW2  H37  N16  C17  120.45  3.000
 OW2  H37  N16  C15  117.88  3.000
 OW2  C17  N16  C15  121.59  3.000
 OW2  H41  N18  C19  116.49  3.000
 OW2  H41  N18  C17  118.45  3.000
 OW2  C19  N18  C17  122.07  3.000
 OW2  H38  N3S  S    116.38  3.000
 OW2  H38  N3S  C    119.10  3.000
 OW2  S    N3S  C    124.38  3.000
 OW2  H39  O3   C3   108.16  3.000
 OW2  H40  O4   C4   107.06  3.000
 OW2  C5   O5   C1   115.96  3.000
 OW2  S    O6   C6   119.06  3.000
 OW2  O6   S    O2S  105.19  3.000
 OW2  O2S  S    O1S  121.33  3.000
 OW2  O6   S    O1S  110.38  3.000
 OW2  O2S  S    N3S  110.39  3.000
 OW2  O1S  S    N3S  105.23  3.000
 OW2  O6   S    N3S  102.90  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
 OW2  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 OW2  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 OW2  CONST_03  N12  N11  N10  C14     0.00   0.0  0
 OW2  CONST_04  N11  N12  C13  C14     0.00   0.0  0
 OW2  CONST_05  C23  C24  C25  C20     0.00   0.0  0
 OW2  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 OW2  CONST_07  C24  C25  C20  C21     0.00   0.0  0
 OW2  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 OW2  CONST_09  C25  C20  C21  C22     0.00   0.0  0
 OW2  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 OW2  CONST_11  N12  C13  C14  N10     0.00   0.0  0
 OW2  CONST_12  N12  N11  N10  C9    180.00   0.0  0
 OW2  CONST_13  C13  C14  N10  C9    180.00   0.0  0
 OW2  CONST_14  N11  N12  C13  C15   180.00   0.0  0
 OW2  CONST_15  N10  C14  C13  C15   180.00   0.0  0
 OW2  CONST_16  C24  C25  C20  C19   180.00   0.0  0
 OW2  CONST_17  C22  C21  C20  C19   180.00   0.0  0
 OW2  CONST_18  H35  C24  C25  C20   180.00   0.0  0
 OW2  CONST_19  H33  C22  C21  C20   180.00   0.0  0
 OW2  CONST_20  H36  C25  C20  C21   180.00   0.0  0
 OW2  CONST_21  H34  C23  C22  C21   180.00   0.0  0
 OW2  CONST_22  H32  C21  C22  C23   180.00   0.0  0
 OW2  CONST_23  H28  C14  N10  N11   180.00   0.0  0
 OW2  CONST_24  S    N3S  C    CA    180.00   0.0  0
 OW2  CONST_25  S    N3S  C    O       0.00   0.0  0
 OW2  CONST_26  O17  C17  N16  C15     0.00   0.0  0
 OW2  CONST_28  N18  C17  N16  C15   180.00   0.0  0
 OW2  CONST_29  N16  C17  N18  C19   180.00   0.0  0
 OW2  CONST_30  H38  N3S  C    CA      0.00   0.0  0
 OW2  CONST_31  H37  N16  C17  O17   180.00   0.0  0
 OW2  CONST_32  H41  N18  C17  O17   180.00   0.0  0
 OW2  Var_01    H7   C1   O5   C5    177.66  30.0  1
 OW2  Var_02    N11  N10  C9   C8    -73.38  30.0  2
 OW2  Var_03    N16  C15  C13  C14   -32.58  30.0  2
 OW2  Var_04    N18  C19  C20  C21   172.00  30.0  2
 OW2  Var_05    C2   C7   C8   C9    167.44  30.0  1
 OW2  Var_06    N10  C9   C8   C7    -62.02  30.0  3
 OW2  Var_07    C17  N16  C15  C13   -64.05  30.0  3
 OW2  Var_08    C20  C19  N18  C17    90.80  30.0  3
 OW2  Var_09    N3S  S    O6   C6     66.46  30.0  3
 OW2  Var_10    CD1  CG   CB   CA   -179.58  30.0  1
 OW2  Var_11    O6   S    N3S  C      66.27  30.0  3
 OW2  Var_12    H22  CD1  CG   CB   -177.29  30.0  3
 OW2  Var_13    H25  CD2  CG   CB     64.03  30.0  3
 OW2  Var_14    H13  C6   O6   S      82.35  30.0  1

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
 OW2  chir_01  C2  C1  C3  C7  positiv
 OW2  chir_02  C3  O3  C2  C4  negativ
 OW2  chir_03  C4  O4  C5  C3  positiv
 OW2  chir_04  C5  O5  C6  C4  positiv
 OW2  chir_05  CA  N   CB  C   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
 OW2  plan-1  C9   0.020
 OW2  plan-1  C13  0.020
 OW2  plan-1  C14  0.020
 OW2  plan-1  C15  0.020
 OW2  plan-1  N10  0.020
 OW2  plan-1  N11  0.020
 OW2  plan-1  N12  0.020
 OW2  plan-1  H28  0.020
 OW2  plan-2  C19  0.020
 OW2  plan-2  C20  0.020
 OW2  plan-2  C21  0.020
 OW2  plan-2  C22  0.020
 OW2  plan-2  C23  0.020
 OW2  plan-2  C24  0.020
 OW2  plan-2  C25  0.020
 OW2  plan-2  H32  0.020
 OW2  plan-2  H33  0.020
 OW2  plan-2  H34  0.020
 OW2  plan-2  H35  0.020
 OW2  plan-2  H36  0.020
 OW2  plan-3  C15  0.020
 OW2  plan-3  C17  0.020
 OW2  plan-3  C19  0.020
 OW2  plan-3  N16  0.020
 OW2  plan-3  N18  0.020
 OW2  plan-3  O17  0.020
 OW2  plan-3  H37  0.020
 OW2  plan-3  H41  0.020
 OW2  plan-4  CA   0.020
 OW2  plan-4  C    0.020
 OW2  plan-4  O    0.020
 OW2  plan-4  N3S  0.020
 OW2  plan-4  S    0.020
 OW2  plan-4  H38  0.020

