# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:53:57 2021
#   Inital geometry file: a 195 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-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: CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2
#
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
 OW5  OW5  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  86  41  .  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_OW5
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
 OW5  C1   C  CH2   0  -0.178   -6.8001   -5.0265  -29.4091
 OW5  C2   C  CH1   0  -0.278   -7.5215   -3.6922  -29.2611
 OW5  C3   C  CH1   0   0.022   -6.4866   -2.5716  -29.3330
 OW5  C4   C  CH1   0   0.014   -5.6390   -2.6920  -30.6005
 OW5  C5   C  CH1   0  -0.052   -5.0835   -4.1064  -30.8034
 OW5  C6   C  CH2   0  -0.222   -3.7698   -4.3777  -30.0915
 OW5  C7   C  CH2   0  -0.461   -8.3271   -3.6751  -27.9547
 OW5  C8   C  CH2   0  -0.442   -9.6712   -2.9660  -28.0793
 OW5  C9   C  CH2   0  -0.314  -10.4157   -2.8388  -26.7596
 OW5  N    N  NH2   0  -0.800    0.1622   -0.9277  -29.0749
 OW5  CA   C  CH1   0  -0.202   -1.2048   -0.5145  -28.9117
 OW5  C    C  C     0   0.572   -2.1916   -1.5410  -28.3512
 OW5  O    O  O     0  -0.421   -3.2988   -1.2454  -27.9681
 OW5  CB   C  CH2   0  -0.426   -1.7768    0.0038  -30.2374
 OW5  CG   C  CH1   0  -0.222   -0.9813    1.1496  -30.8651
 OW5  CD1  C  CH3   0  -0.667   -0.8742    2.3505  -29.9320
 OW5  CD2  C  CH3   0  -0.653   -1.6222    1.5480  -32.1912
 OW5  C13  C  CR5   0   0.151  -10.5950   -5.8919  -24.9066
 OW5  C14  C  CR15  0  -0.089  -10.0909   -4.6149  -25.0081
 OW5  C15  C  CR6   0   0.049  -10.3475   -6.9143  -23.8942
 OW5  C16  C  CR16  0  -0.276  -10.7363   -8.2374  -24.1047
 OW5  C17  C  CR16  0  -0.297  -10.4910   -9.2063  -23.1450
 OW5  C18  C  CR6   0   0.127   -9.8548   -8.8938  -21.9455
 OW5  C19  C  CR16  0  -0.293   -9.4748   -7.5697  -21.7375
 OW5  C20  C  CR16  0  -0.319   -9.7170   -6.5949  -22.6916
 OW5  C21  C  CH2   0  -0.506   -9.5349   -9.9601  -20.9381
 OW5  C22  C  CH2   0  -0.410   -8.1752  -10.6099  -21.2046
 OW5  C23  C  CH2   0  -0.411   -7.8277  -11.6891  -20.1883
 OW5  C24  C  CH2   0  -0.419   -6.4730  -12.3378  -20.4447
 OW5  C25  C  CH3   0  -0.662   -6.1381  -13.4227  -19.4307
 OW5  N10  N  NR5   0  -0.253  -10.6432   -4.1287  -26.1290
 OW5  N11  N  N     0  -0.097  -11.4280   -5.0247  -26.6962
 OW5  N12  N  N     0  -0.322  -11.4079   -6.0884  -25.9694
 OW5  N3S  N  NC1   0  -0.832   -1.7398   -2.8430  -28.3445
 OW5  O1S  O  OS    0  -0.633   -1.7972   -5.2871  -28.0157
 OW5  O2S  O  OS    0  -0.609   -3.1072   -3.8477  -26.4378
 OW5  O3   O  OH1   0  -0.680   -7.0745   -1.2849  -29.3667
 OW5  O4   O  OH1   0  -0.677   -6.4085   -2.4000  -31.7461
 OW5  O5   O  O2    0  -0.482   -6.0479   -5.1085  -30.6034
 OW5  O6   O  OC2   0  -0.570   -3.9001   -4.1316  -28.6755
 OW5  S    S  S     0   1.639   -2.6132   -4.1277  -27.7561
 OW5  H1   H  HCH2  0   0.245   -7.5320   -5.8344  -29.4613
 OW5  H2   H  HCH2  0   0.210   -6.1781   -5.2183  -28.5254
 OW5  H3   H  HCH1  0   0.237   -8.2093   -3.5871  -30.1080
 OW5  H4   H  HCH1  0   0.231   -5.8225   -2.6560  -28.4668
 OW5  H5   H  HCH1  0   0.222   -4.7916   -1.9931  -30.5196
 OW5  H6   H  HCH1  0   0.281   -4.8036   -4.1823  -31.8606
 OW5  H7   H  HCH2  0   0.284   -3.4664   -5.4130  -30.2541
 OW5  H8   H  HCH2  0   0.256   -3.0035   -3.7213  -30.5123
 OW5  H9   H  HCH2  0   0.241   -8.5044   -4.7071  -27.6349
 OW5  H10  H  HCH2  0   0.233   -7.7350   -3.2186  -27.1529
 OW5  H11  H  HCH2  0   0.244   -9.5412   -1.9553  -28.4706
 OW5  H12  H  HCH2  0   0.245  -10.2971   -3.4950  -28.8024
 OW5  H13  H  HCH2  0   0.270   -9.8464   -2.2407  -26.0493
 OW5  H14  H  HCH2  0   0.286  -11.3808   -2.3538  -26.9032
 OW5  H16  H  HNH2  0   0.358    0.3092   -1.5790  -29.8339
 OW5  H18  H  HCH1  0   0.281   -1.2293    0.2991  -28.1799
 OW5  H19  H  HCH2  0   0.241   -2.8064    0.3327  -30.0713
 OW5  H20  H  HCH2  0   0.235   -1.8278   -0.8271  -30.9515
 OW5  H21  H  HCH1  0   0.223    0.0302    0.7893  -31.0731
 OW5  H22  H  HCH3  0   0.230   -0.3196    2.1129  -29.0236
 OW5  H23  H  HCH3  0   0.230   -0.3543    3.1760  -30.4202
 OW5  H24  H  HCH3  0   0.215   -1.8632    2.7094  -29.6360
 OW5  H25  H  HCH3  0   0.227   -1.0494    2.3375  -32.6802
 OW5  H26  H  HCH3  0   0.225   -1.6744    0.7024  -32.8793
 OW5  H27  H  HCH3  0   0.214   -2.6394    1.9192  -32.0437
 OW5  H28  H  HCR5  0   0.311   -9.4081   -4.0449  -24.4018
 OW5  H29  H  HCR6  0   0.249  -11.2293   -8.5139  -25.0278
 OW5  H30  H  HCR6  0   0.247  -10.7992  -10.2280  -23.3354
 OW5  H31  H  HCR6  0   0.247   -8.9878   -7.2904  -20.8103
 OW5  H32  H  HCR6  0   0.249   -9.4188   -5.5736  -22.4873
 OW5  H33  H  HCH2  0   0.237   -9.5377   -9.5344  -19.9307
 OW5  H34  H  HCH2  0   0.237  -10.3105  -10.7309  -20.9536
 OW5  H35  H  HCH2  0   0.219   -8.1725  -11.0388  -22.2122
 OW5  H36  H  HCH2  0   0.220   -7.4003   -9.8365  -21.2000
 OW5  H37  H  HCH2  0   0.210   -7.8379  -11.2578  -19.1809
 OW5  H38  H  HCH2  0   0.210   -8.6059  -12.4604  -20.1950
 OW5  H39  H  HCH2  0   0.211   -6.4601  -12.7603  -21.4543
 OW5  H40  H  HCH2  0   0.212   -5.6948  -11.5687  -20.4285
 OW5  H41  H  HCH3  0   0.226   -5.1673  -13.8765  -19.6328
 OW5  H42  H  HCH3  0   0.216   -6.1086  -13.0174  -18.4174
 OW5  H43  H  HCH3  0   0.216   -6.8845  -14.2192  -19.4430
 OW5  H44  H  HNC1  0   0.437   -0.7984   -3.0517  -28.6550
 OW5  H45  H  HOH1  0   0.461   -7.2728   -1.0053  -28.4691
 OW5  H46  H  HOH1  0   0.451   -6.8645   -1.5657  -31.5905
 OW5  H15  H  HNH2  0   0.369    0.5898   -1.2784  -28.2297

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
 OW5  CD2  CG   single    1.526  0.020  1.526
 OW5  O4   C4   single    1.411  0.020  1.411
 OW5  C5   O5   single    1.405  0.020  1.405
 OW5  C5   C4   single    1.533  0.020  1.533
 OW5  C5   C6   single    1.519  0.020  1.519
 OW5  O5   C1   single    1.414  0.020  1.414
 OW5  CG   CB   single    1.530  0.020  1.530
 OW5  CG   CD1  single    1.525  0.020  1.525
 OW5  C4   C3   single    1.530  0.020  1.530
 OW5  CB   CA   single    1.534  0.020  1.534
 OW5  C6   O6   single    1.443  0.020  1.443
 OW5  C1   C2   single    1.524  0.020  1.524
 OW5  C2   C3   single    1.527  0.020  1.527
 OW5  C2   C7   single    1.535  0.020  1.535
 OW5  C3   O3   single    1.415  0.020  1.415
 OW5  N    CA   single    1.437  0.020  1.437
 OW5  CA   C    single    1.530  0.020  1.530
 OW5  O6   S    single    1.582  0.020  1.582
 OW5  C8   C7   single    1.525  0.020  1.525
 OW5  C8   C9   single    1.521  0.020  1.521
 OW5  C    N3S  single    1.378  0.020  1.378
 OW5  C    O    double    1.208  0.020  1.208
 OW5  N3S  S    single    1.661  0.020  1.661
 OW5  O1S  S    double    1.441  0.020  1.441
 OW5  S    O2S  double    1.435  0.020  1.435
 OW5  C9   N10  single    1.454  0.020  1.454
 OW5  N11  N10  aromatic  1.319  0.020  1.319
 OW5  N11  N12  aromatic  1.288  0.020  1.288
 OW5  N10  C14  aromatic  1.341  0.020  1.341
 OW5  N12  C13  aromatic  1.352  0.020  1.352
 OW5  C14  C13  aromatic  1.377  0.020  1.377
 OW5  C13  C15  single    1.460  0.020  1.460
 OW5  C16  C15  aromatic  1.395  0.020  1.395
 OW5  C16  C17  aromatic  1.386  0.020  1.386
 OW5  C15  C20  aromatic  1.395  0.020  1.395
 OW5  C17  C18  aromatic  1.393  0.020  1.393
 OW5  C20  C19  aromatic  1.385  0.020  1.385
 OW5  C18  C19  aromatic  1.393  0.020  1.393
 OW5  C18  C21  single    1.501  0.020  1.501
 OW5  C21  C22  single    1.530  0.020  1.530
 OW5  C22  C23  single    1.523  0.020  1.523
 OW5  C23  C24  single    1.524  0.020  1.524
 OW5  C24  C25  single    1.522  0.020  1.522
 OW5  C1   H1   single    0.970  0.020  1.090
 OW5  C1   H2   single    0.970  0.020  1.090
 OW5  C2   H3   single    0.970  0.020  1.090
 OW5  C3   H4   single    0.970  0.020  1.090
 OW5  C4   H5   single    0.970  0.020  1.090
 OW5  C5   H6   single    0.970  0.020  1.090
 OW5  C6   H7   single    0.970  0.020  1.090
 OW5  C6   H8   single    0.970  0.020  1.090
 OW5  C7   H9   single    0.970  0.020  1.090
 OW5  C7   H10  single    0.970  0.020  1.090
 OW5  C8   H11  single    0.970  0.020  1.090
 OW5  C8   H12  single    0.970  0.020  1.090
 OW5  C9   H13  single    0.970  0.020  1.090
 OW5  C9   H14  single    0.970  0.020  1.090
 OW5  N    H15  single    0.890  0.020  1.040
 OW5  N    H16  single    0.890  0.020  1.040
 OW5  CA   H18  single    0.970  0.020  1.090
 OW5  CB   H19  single    0.970  0.020  1.090
 OW5  CB   H20  single    0.970  0.020  1.090
 OW5  CG   H21  single    0.970  0.020  1.090
 OW5  CD1  H22  single    0.970  0.020  1.090
 OW5  CD1  H23  single    0.970  0.020  1.090
 OW5  CD1  H24  single    0.970  0.020  1.090
 OW5  CD2  H25  single    0.970  0.020  1.090
 OW5  CD2  H26  single    0.970  0.020  1.090
 OW5  CD2  H27  single    0.970  0.020  1.090
 OW5  C14  H28  single    0.930  0.020  1.080
 OW5  C16  H29  single    0.930  0.020  1.080
 OW5  C17  H30  single    0.930  0.020  1.080
 OW5  C19  H31  single    0.930  0.020  1.080
 OW5  C20  H32  single    0.930  0.020  1.080
 OW5  C21  H33  single    0.970  0.020  1.090
 OW5  C21  H34  single    0.970  0.020  1.090
 OW5  C22  H35  single    0.970  0.020  1.090
 OW5  C22  H36  single    0.970  0.020  1.090
 OW5  C23  H37  single    0.970  0.020  1.090
 OW5  C23  H38  single    0.970  0.020  1.090
 OW5  C24  H39  single    0.970  0.020  1.090
 OW5  C24  H40  single    0.970  0.020  1.090
 OW5  C25  H41  single    0.970  0.020  1.090
 OW5  C25  H42  single    0.970  0.020  1.090
 OW5  C25  H43  single    0.970  0.020  1.090
 OW5  N3S  H44  single    0.860  0.020  1.020
 OW5  O3   H45  single    0.850  0.020  0.980
 OW5  O4   H46  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
 OW5  H2   C1   H1   106.81  3.000
 OW5  H2   C1   O5   111.62  3.000
 OW5  H1   C1   O5   105.87  3.000
 OW5  H2   C1   C2   110.07  3.000
 OW5  H1   C1   C2   109.59  3.000
 OW5  O5   C1   C2   112.62  3.000
 OW5  H3   C2   C7   109.10  3.000
 OW5  H3   C2   C3   108.58  3.000
 OW5  C7   C2   C3   112.80  3.000
 OW5  H3   C2   C1   107.82  3.000
 OW5  C7   C2   C1   109.93  3.000
 OW5  C3   C2   C1   108.49  3.000
 OW5  H4   C3   O3   109.94  3.000
 OW5  H4   C3   C4   108.27  3.000
 OW5  O3   C3   C4   106.39  3.000
 OW5  H4   C3   C2   108.50  3.000
 OW5  O3   C3   C2   112.75  3.000
 OW5  C4   C3   C2   110.90  3.000
 OW5  H5   C4   O4   110.37  3.000
 OW5  H5   C4   C5   108.44  3.000
 OW5  O4   C4   C5   106.33  3.000
 OW5  H5   C4   C3   108.39  3.000
 OW5  C5   C4   C3   112.53  3.000
 OW5  O4   C4   C3   110.76  3.000
 OW5  H6   C5   O5   105.26  3.000
 OW5  H6   C5   C6   102.64  3.000
 OW5  O5   C5   C6   113.56  3.000
 OW5  H6   C5   C4   106.50  3.000
 OW5  C6   C5   C4   114.60  3.000
 OW5  O5   C5   C4   112.98  3.000
 OW5  H8   C6   H7   108.51  3.000
 OW5  H8   C6   O6   109.79  3.000
 OW5  H7   C6   O6   109.46  3.000
 OW5  H8   C6   C5   108.58  3.000
 OW5  H7   C6   C5   109.89  3.000
 OW5  O6   C6   C5   110.57  3.000
 OW5  H10  C7   H9   105.44  3.000
 OW5  H10  C7   C8   110.01  3.000
 OW5  H9   C7   C8   108.63  3.000
 OW5  H10  C7   C2   110.10  3.000
 OW5  H9   C7   C2   108.85  3.000
 OW5  C8   C7   C2   113.47  3.000
 OW5  H12  C8   H11  106.22  3.000
 OW5  H12  C8   C9   109.54  3.000
 OW5  H11  C8   C9   106.97  3.000
 OW5  H12  C8   C7   109.50  3.000
 OW5  H11  C8   C7   110.78  3.000
 OW5  C9   C8   C7   113.55  3.000
 OW5  H14  C9   H13  107.73  3.000
 OW5  H14  C9   N10  108.27  3.000
 OW5  H13  C9   N10  106.63  3.000
 OW5  H14  C9   C8   110.88  3.000
 OW5  H13  C9   C8   110.86  3.000
 OW5  N10  C9   C8   112.26  3.000
 OW5  H16  N    H15  110.05  3.000
 OW5  H16  N    CA   114.13  3.000
 OW5  H15  N    CA   114.04  3.000
 OW5  H18  CA   CB   108.56  3.000
 OW5  H18  CA   C    103.85  3.000
 OW5  CB   CA   C    107.62  3.000
 OW5  H18  CA   N    108.12  3.000
 OW5  C    CA   N    117.52  3.000
 OW5  CB   CA   N    110.71  3.000
 OW5  N3S  C    O    122.00  3.000
 OW5  O    C    CA   122.88  3.000
 OW5  N3S  C    CA   115.10  3.000
 OW5  H20  CB   H19  106.43  3.000
 OW5  H20  CB   CG   108.93  3.000
 OW5  H19  CB   CG   109.07  3.000
 OW5  H20  CB   CA   108.91  3.000
 OW5  H19  CB   CA   108.75  3.000
 OW5  CG   CB   CA   114.45  3.000
 OW5  H21  CG   CD2  108.01  3.000
 OW5  H21  CG   CD1  108.11  3.000
 OW5  CD2  CG   CD1  110.84  3.000
 OW5  H21  CG   CB   108.20  3.000
 OW5  CD1  CG   CB   112.04  3.000
 OW5  CD2  CG   CB   109.50  3.000
 OW5  H24  CD1  H23  107.69  3.000
 OW5  H24  CD1  H22  107.83  3.000
 OW5  H23  CD1  H22  107.17  3.000
 OW5  H24  CD1  CG   111.15  3.000
 OW5  H23  CD1  CG   110.83  3.000
 OW5  H22  CD1  CG   111.96  3.000
 OW5  H27  CD2  H26  107.68  3.000
 OW5  H27  CD2  H25  107.66  3.000
 OW5  H26  CD2  H25  107.64  3.000
 OW5  H27  CD2  CG   111.25  3.000
 OW5  H26  CD2  CG   111.45  3.000
 OW5  H25  CD2  CG   110.98  3.000
 OW5  N12  C13  C15  123.03  3.000
 OW5  C15  C13  C14  129.69  3.000
 OW5  N12  C13  C14  107.27  3.000
 OW5  H28  C14  N10  122.70  3.000
 OW5  H28  C14  C13  132.99  3.000
 OW5  N10  C14  C13  104.31  3.000
 OW5  C20  C15  C16  118.25  3.000
 OW5  C20  C15  C13  120.94  3.000
 OW5  C16  C15  C13  120.82  3.000
 OW5  H29  C16  C17  119.51  3.000
 OW5  H29  C16  C15  119.86  3.000
 OW5  C17  C16  C15  120.62  3.000
 OW5  H30  C17  C18  119.50  3.000
 OW5  H30  C17  C16  119.15  3.000
 OW5  C18  C17  C16  121.35  3.000
 OW5  C21  C18  C19  121.11  3.000
 OW5  C21  C18  C17  121.04  3.000
 OW5  C19  C18  C17  117.80  3.000
 OW5  H31  C19  C20  119.10  3.000
 OW5  H31  C19  C18  119.69  3.000
 OW5  C20  C19  C18  121.21  3.000
 OW5  H32  C20  C19  119.03  3.000
 OW5  H32  C20  C15  120.19  3.000
 OW5  C19  C20  C15  120.77  3.000
 OW5  H34  C21  H33  106.60  3.000
 OW5  H34  C21  C22  109.17  3.000
 OW5  H33  C21  C22  109.14  3.000
 OW5  H34  C21  C18  109.88  3.000
 OW5  H33  C21  C18  109.94  3.000
 OW5  C22  C21  C18  111.97  3.000
 OW5  H36  C22  H35  106.18  3.000
 OW5  H36  C22  C23  109.65  3.000
 OW5  H35  C22  C23  109.63  3.000
 OW5  H36  C22  C21  109.16  3.000
 OW5  H35  C22  C21  109.19  3.000
 OW5  C23  C22  C21  112.80  3.000
 OW5  H38  C23  H37  106.03  3.000
 OW5  H38  C23  C24  109.31  3.000
 OW5  H37  C23  C24  109.30  3.000
 OW5  H38  C23  C22  109.43  3.000
 OW5  H37  C23  C22  109.42  3.000
 OW5  C24  C23  C22  113.10  3.000
 OW5  H40  C24  H39  106.05  3.000
 OW5  H40  C24  C25  109.55  3.000
 OW5  H39  C24  C25  109.68  3.000
 OW5  H40  C24  C23  109.30  3.000
 OW5  H39  C24  C23  109.27  3.000
 OW5  C25  C24  C23  112.76  3.000
 OW5  H43  C25  H42  107.45  3.000
 OW5  H43  C25  H41  107.64  3.000
 OW5  H42  C25  H41  107.60  3.000
 OW5  H43  C25  C24  111.22  3.000
 OW5  H42  C25  C24  111.07  3.000
 OW5  H41  C25  C24  111.65  3.000
 OW5  N11  N10  C14  110.99  3.000
 OW5  C14  N10  C9   128.31  3.000
 OW5  N11  N10  C9   120.62  3.000
 OW5  N12  N11  N10  108.00  3.000
 OW5  N11  N12  C13  109.44  3.000
 OW5  H44  N3S  S    115.97  3.000
 OW5  H44  N3S  C    119.85  3.000
 OW5  S    N3S  C    124.06  3.000
 OW5  H45  O3   C3   109.16  3.000
 OW5  H46  O4   C4   107.84  3.000
 OW5  C5   O5   C1   116.36  3.000
 OW5  S    O6   C6   119.83  3.000
 OW5  O6   S    O2S  104.74  3.000
 OW5  O2S  S    O1S  121.14  3.000
 OW5  O6   S    O1S  110.73  3.000
 OW5  O2S  S    N3S  110.82  3.000
 OW5  O1S  S    N3S  105.11  3.000
 OW5  O6   S    N3S  102.93  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
 OW5  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 OW5  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 OW5  CONST_03  C17  C16  C15  C13   180.00   0.0  0
 OW5  CONST_04  C19  C20  C15  C13   180.00   0.0  0
 OW5  CONST_05  N12  N11  N10  C14     0.00   0.0  0
 OW5  CONST_06  N11  N12  C13  C14     0.00   0.0  0
 OW5  CONST_07  C16  C15  C13  C14   180.00   0.0  0
 OW5  CONST_08  C20  C15  C13  C14     0.00   0.0  0
 OW5  CONST_09  N11  N12  C13  C15   180.00   0.0  0
 OW5  CONST_10  N10  C14  C13  C15   180.00   0.0  0
 OW5  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 OW5  CONST_12  C18  C19  C20  C15     0.00   0.0  0
 OW5  CONST_13  N12  C13  C15  C16     0.00   0.0  0
 OW5  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 OW5  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 OW5  CONST_16  C20  C15  C16  C17     0.00   0.0  0
 OW5  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 OW5  CONST_18  N12  C13  C15  C20   180.00   0.0  0
 OW5  CONST_19  N12  C13  C14  N10     0.00   0.0  0
 OW5  CONST_20  N12  N11  N10  C9    180.00   0.0  0
 OW5  CONST_21  C13  C14  N10  C9    180.00   0.0  0
 OW5  CONST_22  C21  C18  C17  C16   180.00   0.0  0
 OW5  CONST_23  C21  C18  C19  C20   180.00   0.0  0
 OW5  CONST_24  H29  C16  C15  C13     0.00   0.0  0
 OW5  CONST_25  H32  C20  C15  C13     0.00   0.0  0
 OW5  CONST_26  H28  C14  C13  C15     0.00   0.0  0
 OW5  CONST_27  H30  C17  C16  C15   180.00   0.0  0
 OW5  CONST_28  H31  C19  C20  C15   180.00   0.0  0
 OW5  CONST_29  S    N3S  C    CA    180.00   0.0  0
 OW5  CONST_30  S    N3S  C    O       0.00   0.0  0
 OW5  CONST_31  H44  N3S  C    CA      0.00   0.0  0
 OW5  Var_01    H1   C1   O5   C5    176.25  30.0  1
 OW5  Var_02    N11  N10  C9   C8    -65.39  30.0  2
 OW5  Var_03    C22  C21  C18  C17    87.67  30.0  2
 OW5  Var_04    C9   C8   C7   C2   -174.85  30.0  2
 OW5  Var_05    N10  C9   C8   C7    -57.05  30.0  3
 OW5  Var_06    C23  C22  C21  C18   179.65  30.0  3
 OW5  Var_07    N3S  S    O6   C6     63.71  30.0  3
 OW5  Var_08    CD2  CG   CB   CA    178.37  30.0  2
 OW5  Var_09    O6   S    N3S  C      60.91  30.0  3
 OW5  Var_10    C24  C23  C22  C21  -179.82  30.0  3
 OW5  Var_11    C25  C24  C23  C22  -179.56  30.0  3
 OW5  Var_12    H25  CD2  CG   CB   -177.68  30.0  3
 OW5  Var_13    H22  CD1  CG   CB     63.70  30.0  3
 OW5  Var_14    H41  C25  C24  C23   179.82  30.0  3
 OW5  Var_15    H7   C6   O6   S      68.26  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
 OW5  chir_01  C2  C1  C3  C7  positiv
 OW5  chir_02  C3  O3  C2  C4  negativ
 OW5  chir_03  C4  O4  C5  C3  positiv
 OW5  chir_04  C5  O5  C6  C4  positiv
 OW5  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
 OW5  plan-1  C9   0.020
 OW5  plan-1  C13  0.020
 OW5  plan-1  C14  0.020
 OW5  plan-1  C15  0.020
 OW5  plan-1  N10  0.020
 OW5  plan-1  N11  0.020
 OW5  plan-1  N12  0.020
 OW5  plan-1  H28  0.020
 OW5  plan-2  C13  0.020
 OW5  plan-2  C15  0.020
 OW5  plan-2  C16  0.020
 OW5  plan-2  C17  0.020
 OW5  plan-2  C18  0.020
 OW5  plan-2  C19  0.020
 OW5  plan-2  C20  0.020
 OW5  plan-2  C21  0.020
 OW5  plan-2  H29  0.020
 OW5  plan-2  H30  0.020
 OW5  plan-2  H31  0.020
 OW5  plan-2  H32  0.020
 OW5  plan-3  CA   0.020
 OW5  plan-3  C    0.020
 OW5  plan-3  O    0.020
 OW5  plan-3  N3S  0.020
 OW5  plan-3  S    0.020
 OW5  plan-3  H44  0.020

