# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:50:28 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-phenyl-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(nn2)c3ccccc3)[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
 OVH  OVH  '[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-phenyl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate'  ligand  71  36  .  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_OVH
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
 OVH  N    N  NH2   0  -0.800   -0.8411  -2.2422  -27.6068
 OVH  CA   C  CH1   0  -0.196   -2.2647  -2.1450  -27.4407
 OVH  C    C  C     0   0.574   -3.1105  -3.3513  -27.8507
 OVH  O    O  O     0  -0.427   -4.2638  -3.4814  -27.5104
 OVH  CB   C  CH2   0  -0.436   -2.8164  -0.9237  -28.1872
 OVH  CG   C  CH1   0  -0.220   -2.2130   0.4124  -27.7530
 OVH  CD1  C  CH3   0  -0.654   -2.7995   1.5322  -28.6076
 OVH  CD2  C  CH3   0  -0.666   -2.4452   0.6886  -26.2718
 OVH  C1   C  CH2   0  -0.170   -7.1486  -4.7853  -31.5264
 OVH  C13  C  CR5   0   0.163   -9.5055  -5.0997  -25.2973
 OVH  C14  C  CR15  0  -0.082   -9.9146  -4.0531  -26.0927
 OVH  C15  C  CR6   0   0.064   -8.8827  -5.0846  -23.9761
 OVH  C16  C  CR16  0  -0.336   -8.5877  -3.8786  -23.3383
 OVH  C17  C  CR16  0  -0.235   -7.9931  -3.8678  -22.0861
 OVH  C18  C  CR16  0  -0.267   -7.6807  -5.0617  -21.4483
 OVH  C19  C  CR16  0  -0.238   -7.9715  -6.2664  -22.0753
 OVH  C2   C  CH1   0  -0.288   -7.7232  -3.6936  -30.6273
 OVH  C20  C  CR16  0  -0.291   -8.5666  -6.2796  -23.3276
 OVH  C3   C  CH1   0   0.007   -6.5614  -3.0266  -29.9047
 OVH  C4   C  CH1   0   0.007   -5.5104  -2.5296  -30.9062
 OVH  C5   C  CH1   0  -0.044   -5.0936  -3.6050  -31.9103
 OVH  C6   C  CH2   0  -0.227   -3.9668  -4.5008  -31.4266
 OVH  C9   C  CH2   0  -0.324  -10.9259  -4.0107  -28.3904
 OVH  N10  N  NR5   0  -0.251  -10.4158  -4.6442  -27.1866
 OVH  N11  N  N     0  -0.090  -10.3253  -5.9587  -27.0958
 OVH  N12  N  N     0  -0.327   -9.7827  -6.2436  -25.9642
 OVH  N3S  N  NC1   0  -0.830   -2.4764  -4.2612  -28.6665
 OVH  O1S  O  OS    0  -0.630   -2.1279  -6.3091  -29.9947
 OVH  O2S  O  OS    0  -0.605   -3.8468  -6.3540  -28.1667
 OVH  O3   O  OH1   0  -0.663   -7.0223  -1.9256  -29.1431
 OVH  O4   O  OH1   0  -0.674   -6.0187  -1.4465  -31.6487
 OVH  O5   O  O2    0  -0.482   -6.1899  -4.3009  -32.4466
 OVH  O6   O  OC2   0  -0.571   -4.3177  -5.1459  -30.1795
 OVH  S    S  S     0   1.634   -3.1664  -5.6687  -29.2278
 OVH  H1   H  HNH2  0   0.370   -0.4273  -3.0382  -27.1432
 OVH  H2   H  HNH2  0   0.359   -0.5312  -2.2011  -28.5682
 OVH  H4   H  HCH1  0   0.283   -2.4779  -2.0249  -26.3742
 OVH  H5   H  HCH2  0   0.234   -3.9008  -0.8834  -28.0466
 OVH  H6   H  HCH2  0   0.239   -2.6485  -1.0608  -29.2622
 OVH  H7   H  HCH1  0   0.226   -1.1344   0.3741  -27.9303
 OVH  H8   H  HCH3  0   0.228   -2.3703   2.4983  -28.3375
 OVH  H9   H  HCH3  0   0.226   -2.6076   1.3697  -29.6698
 OVH  H10  H  HCH3  0   0.214   -3.8820   1.6017  -28.4733
 OVH  H11  H  HCH3  0   0.231   -1.9469  -0.0400  -25.6312
 OVH  H12  H  HCH3  0   0.231   -2.0613   1.6723  -25.9977
 OVH  H13  H  HCH3  0   0.215   -3.5115   0.6713  -26.0323
 OVH  H14  H  HCH2  0   0.246   -7.9480  -5.2166  -32.1314
 OVH  H15  H  HCH2  0   0.208   -6.7414  -5.5995  -30.9129
 OVH  H16  H  HCR5  0   0.308   -9.8937  -2.9835  -25.9689
 OVH  H17  H  HCR6  0   0.248   -8.8198  -2.9357  -23.8179
 OVH  H18  H  HCR6  0   0.259   -7.7730  -2.9222  -21.6080
 OVH  H19  H  HCR6  0   0.258   -7.2149  -5.0527  -20.4715
 OVH  H20  H  HCR6  0   0.258   -7.7352  -7.2032  -21.5875
 OVH  H21  H  HCH1  0   0.235   -8.2226  -2.9594  -31.2705
 OVH  H22  H  HCR6  0   0.254   -8.7873  -7.2250  -23.8053
 OVH  H23  H  HCH1  0   0.235   -6.1006  -3.7684  -29.2470
 OVH  H24  H  HCH1  0   0.210   -4.6116  -2.2169  -30.3486
 OVH  H25  H  HCH1  0   0.281   -4.6383  -3.0852  -32.7613
 OVH  H26  H  HCH2  0   0.287   -3.7509  -5.2687  -32.1696
 OVH  H27  H  HCH2  0   0.259   -3.0758  -3.8814  -31.2935
 OVH  H28  H  HCH2  0   0.231   -9.2667  -5.1281  -30.2041
 OVH  H29  H  HCH2  0   0.228   -8.2435  -4.7740  -28.8331
 OVH  H30  H  HCH2  0   0.250   -9.3781  -2.5324  -28.6052
 OVH  H31  H  HCH2  0   0.246  -10.3019  -2.8595  -30.0530
 OVH  H32  H  HCH2  0   0.284  -11.6884  -3.2888  -28.0992
 OVH  H33  H  HCH2  0   0.275  -11.4125  -4.7941  -28.9696
 OVH  H34  H  HNC1  0   0.438   -1.4952  -4.1311  -28.8850
 OVH  H35  H  HOH1  0   0.450   -6.4114  -1.7868  -28.4126
 OVH  H36  H  HOH1  0   0.446   -6.4868  -0.8729  -31.0300
 OVH  C7   C  CH2   0  -0.427   -8.7579  -4.3104  -29.6805
 OVH  C8   C  CH2   0  -0.448   -9.8232  -3.3355  -29.1932

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
 OVH  CD1  CG   single    1.526  0.020  1.526
 OVH  O4   C4   single    1.408  0.020  1.408
 OVH  O5   C5   single    1.405  0.020  1.405
 OVH  O5   C1   single    1.414  0.020  1.414
 OVH  C5   C4   single    1.529  0.020  1.529
 OVH  C5   C6   single    1.519  0.020  1.519
 OVH  CG   CB   single    1.529  0.020  1.529
 OVH  CG   CD2  single    1.525  0.020  1.525
 OVH  C4   C3   single    1.534  0.020  1.534
 OVH  CB   CA   single    1.534  0.020  1.534
 OVH  C6   O6   single    1.447  0.020  1.447
 OVH  C1   C2   single    1.527  0.020  1.527
 OVH  C2   C3   single    1.522  0.020  1.522
 OVH  C2   C7   single    1.532  0.020  1.532
 OVH  C3   O3   single    1.416  0.020  1.416
 OVH  N    CA   single    1.437  0.020  1.437
 OVH  CA   C    single    1.529  0.020  1.529
 OVH  O6   S    single    1.583  0.020  1.583
 OVH  C    N3S  single    1.377  0.020  1.377
 OVH  C    O    double    1.209  0.020  1.209
 OVH  C7   C8   single    1.524  0.020  1.524
 OVH  N3S  S    single    1.665  0.020  1.665
 OVH  O1S  S    double    1.441  0.020  1.441
 OVH  S    O2S  double    1.435  0.020  1.435
 OVH  C8   C9   single    1.522  0.020  1.522
 OVH  C9   N10  single    1.453  0.020  1.453
 OVH  N11  N10  aromatic  1.321  0.020  1.321
 OVH  N11  N12  aromatic  1.287  0.020  1.287
 OVH  N10  C14  aromatic  1.341  0.020  1.341
 OVH  N12  C13  aromatic  1.353  0.020  1.353
 OVH  C14  C13  aromatic  1.377  0.020  1.377
 OVH  C13  C15  single    1.461  0.020  1.461
 OVH  C20  C15  aromatic  1.396  0.020  1.396
 OVH  C20  C19  aromatic  1.387  0.020  1.387
 OVH  C15  C16  aromatic  1.396  0.020  1.396
 OVH  C19  C18  aromatic  1.389  0.020  1.389
 OVH  C16  C17  aromatic  1.386  0.020  1.386
 OVH  C18  C17  aromatic  1.389  0.020  1.389
 OVH  N    H1   single    0.890  0.020  1.040
 OVH  N    H2   single    0.890  0.020  1.040
 OVH  CA   H4   single    0.970  0.020  1.090
 OVH  CB   H5   single    0.970  0.020  1.090
 OVH  CB   H6   single    0.970  0.020  1.090
 OVH  CG   H7   single    0.970  0.020  1.090
 OVH  CD1  H8   single    0.970  0.020  1.090
 OVH  CD1  H9   single    0.970  0.020  1.090
 OVH  CD1  H10  single    0.970  0.020  1.090
 OVH  CD2  H11  single    0.970  0.020  1.090
 OVH  CD2  H12  single    0.970  0.020  1.090
 OVH  CD2  H13  single    0.970  0.020  1.090
 OVH  C1   H14  single    0.970  0.020  1.090
 OVH  C1   H15  single    0.970  0.020  1.090
 OVH  C14  H16  single    0.930  0.020  1.080
 OVH  C16  H17  single    0.930  0.020  1.080
 OVH  C17  H18  single    0.930  0.020  1.080
 OVH  C18  H19  single    0.930  0.020  1.080
 OVH  C19  H20  single    0.930  0.020  1.080
 OVH  C2   H21  single    0.970  0.020  1.090
 OVH  C20  H22  single    0.930  0.020  1.080
 OVH  C3   H23  single    0.970  0.020  1.090
 OVH  C4   H24  single    0.970  0.020  1.090
 OVH  C5   H25  single    0.970  0.020  1.090
 OVH  C6   H26  single    0.970  0.020  1.090
 OVH  C6   H27  single    0.970  0.020  1.090
 OVH  C7   H28  single    0.970  0.020  1.090
 OVH  C7   H29  single    0.970  0.020  1.090
 OVH  C8   H30  single    0.970  0.020  1.090
 OVH  C8   H31  single    0.970  0.020  1.090
 OVH  C9   H32  single    0.970  0.020  1.090
 OVH  C9   H33  single    0.970  0.020  1.090
 OVH  N3S  H34  single    0.860  0.020  1.020
 OVH  O3   H35  single    0.850  0.020  0.980
 OVH  O4   H36  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
 OVH  H2   N    H1   110.06  3.000
 OVH  H2   N    CA   114.26  3.000
 OVH  H1   N    CA   113.97  3.000
 OVH  H4   CA   CB   108.47  3.000
 OVH  H4   CA   C    103.89  3.000
 OVH  CB   CA   C    107.38  3.000
 OVH  H4   CA   N    108.25  3.000
 OVH  C    CA   N    117.63  3.000
 OVH  CB   CA   N    110.73  3.000
 OVH  N3S  C    O    122.33  3.000
 OVH  O    C    CA   122.47  3.000
 OVH  N3S  C    CA   115.17  3.000
 OVH  H6   CB   H5   106.39  3.000
 OVH  H6   CB   CG   109.10  3.000
 OVH  H5   CB   CG   108.81  3.000
 OVH  H6   CB   CA   108.81  3.000
 OVH  H5   CB   CA   108.86  3.000
 OVH  CG   CB   CA   114.56  3.000
 OVH  H7   CG   CD2  108.30  3.000
 OVH  H7   CG   CD1  108.30  3.000
 OVH  CD2  CG   CD1  110.65  3.000
 OVH  H7   CG   CB   108.21  3.000
 OVH  CD2  CG   CB   111.97  3.000
 OVH  CD1  CG   CB   109.30  3.000
 OVH  H10  CD1  H9   107.65  3.000
 OVH  H10  CD1  H8   107.62  3.000
 OVH  H9   CD1  H8   107.68  3.000
 OVH  H10  CD1  CG   111.01  3.000
 OVH  H9   CD1  CG   111.61  3.000
 OVH  H8   CD1  CG   111.10  3.000
 OVH  H13  CD2  H12  107.61  3.000
 OVH  H13  CD2  H11  107.84  3.000
 OVH  H12  CD2  H11  107.10  3.000
 OVH  H13  CD2  CG   111.02  3.000
 OVH  H12  CD2  CG   110.73  3.000
 OVH  H11  CD2  CG   112.34  3.000
 OVH  H15  C1   H14  106.76  3.000
 OVH  H15  C1   O5   111.48  3.000
 OVH  H14  C1   O5   105.73  3.000
 OVH  H15  C1   C2   109.92  3.000
 OVH  H14  C1   C2   109.48  3.000
 OVH  O5   C1   C2   113.17  3.000
 OVH  N12  C13  C15  122.82  3.000
 OVH  C15  C13  C14  129.89  3.000
 OVH  N12  C13  C14  107.29  3.000
 OVH  H16  C14  N10  122.61  3.000
 OVH  H16  C14  C13  133.07  3.000
 OVH  N10  C14  C13  104.32  3.000
 OVH  C20  C15  C16  118.66  3.000
 OVH  C16  C15  C13  120.82  3.000
 OVH  C20  C15  C13  120.52  3.000
 OVH  H17  C16  C17  119.02  3.000
 OVH  H17  C16  C15  120.31  3.000
 OVH  C17  C16  C15  120.67  3.000
 OVH  H18  C17  C18  120.16  3.000
 OVH  H18  C17  C16  119.55  3.000
 OVH  C18  C17  C16  120.30  3.000
 OVH  H19  C18  C19  120.31  3.000
 OVH  H19  C18  C17  120.27  3.000
 OVH  C19  C18  C17  119.42  3.000
 OVH  H20  C19  C20  119.51  3.000
 OVH  H20  C19  C18  120.11  3.000
 OVH  C20  C19  C18  120.38  3.000
 OVH  H21  C2   C7   108.93  3.000
 OVH  H21  C2   C3   109.44  3.000
 OVH  C7   C2   C3   113.48  3.000
 OVH  H21  C2   C1   107.75  3.000
 OVH  C7   C2   C1   109.28  3.000
 OVH  C3   C2   C1   107.80  3.000
 OVH  H22  C20  C19  119.64  3.000
 OVH  H22  C20  C15  119.78  3.000
 OVH  C19  C20  C15  120.57  3.000
 OVH  H23  C3   O3   109.95  3.000
 OVH  H23  C3   C4   108.89  3.000
 OVH  O3   C3   C4   108.79  3.000
 OVH  H23  C3   C2   108.06  3.000
 OVH  O3   C3   C2   110.34  3.000
 OVH  C4   C3   C2   110.78  3.000
 OVH  H24  C4   O4   110.04  3.000
 OVH  H24  C4   C5   108.01  3.000
 OVH  O4   C4   C5   107.05  3.000
 OVH  H24  C4   C3   108.66  3.000
 OVH  C5   C4   C3   112.79  3.000
 OVH  O4   C4   C3   110.25  3.000
 OVH  H25  C5   O5   105.22  3.000
 OVH  H25  C5   C6   102.64  3.000
 OVH  O5   C5   C6   114.10  3.000
 OVH  H25  C5   C4   106.83  3.000
 OVH  C6   C5   C4   114.08  3.000
 OVH  O5   C5   C4   112.73  3.000
 OVH  H27  C6   H26  108.70  3.000
 OVH  H27  C6   O6   110.20  3.000
 OVH  H26  C6   O6   108.74  3.000
 OVH  H27  C6   C5   108.01  3.000
 OVH  H26  C6   C5   110.21  3.000
 OVH  O6   C6   C5   110.95  3.000
 OVH  H33  C9   H32  107.82  3.000
 OVH  H33  C9   N10  106.49  3.000
 OVH  H32  C9   N10  108.25  3.000
 OVH  H33  C9   C8   111.24  3.000
 OVH  H32  C9   C8   110.73  3.000
 OVH  N10  C9   C8   112.10  3.000
 OVH  N11  N10  C9   121.00  3.000
 OVH  N11  N10  C14  110.92  3.000
 OVH  C9   N10  C14  127.96  3.000
 OVH  N12  N11  N10  108.04  3.000
 OVH  N11  N12  C13  109.43  3.000
 OVH  H34  N3S  S    115.91  3.000
 OVH  H34  N3S  C    119.26  3.000
 OVH  S    N3S  C    124.58  3.000
 OVH  H35  O3   C3   108.29  3.000
 OVH  H36  O4   C4   107.12  3.000
 OVH  C5   O5   C1   116.75  3.000
 OVH  S    O6   C6   119.28  3.000
 OVH  O6   S    O2S  104.92  3.000
 OVH  O2S  S    O1S  121.54  3.000
 OVH  O6   S    O1S  110.55  3.000
 OVH  O2S  S    N3S  110.55  3.000
 OVH  O1S  S    N3S  104.86  3.000
 OVH  O6   S    N3S  103.00  3.000
 OVH  H29  C7   H28  105.78  3.000
 OVH  H29  C7   C8   110.61  3.000
 OVH  H28  C7   C8   107.78  3.000
 OVH  H29  C7   C2   109.37  3.000
 OVH  H28  C7   C2   108.58  3.000
 OVH  C8   C7   C2   114.34  3.000
 OVH  H31  C8   H30  106.39  3.000
 OVH  H31  C8   C9   106.91  3.000
 OVH  H30  C8   C9   109.76  3.000
 OVH  H31  C8   C7   109.46  3.000
 OVH  H30  C8   C7   110.99  3.000
 OVH  C9   C8   C7   113.03  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
 OVH  CONST_01  N10  N11  N12  C13     0.00   0.0  0
 OVH  CONST_02  N11  N10  C14  C13     0.00   0.0  0
 OVH  CONST_03  C19  C20  C15  C13   180.00   0.0  0
 OVH  CONST_04  C17  C16  C15  C13   180.00   0.0  0
 OVH  CONST_05  N12  N11  N10  C14     0.00   0.0  0
 OVH  CONST_06  N11  N12  C13  C14     0.00   0.0  0
 OVH  CONST_07  C20  C15  C13  C14   180.00   0.0  0
 OVH  CONST_08  C16  C15  C13  C14     0.00   0.0  0
 OVH  CONST_09  N11  N12  C13  C15   180.00   0.0  0
 OVH  CONST_10  N10  C14  C13  C15   180.00   0.0  0
 OVH  CONST_11  C18  C19  C20  C15     0.00   0.0  0
 OVH  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 OVH  CONST_13  N12  C13  C15  C16   180.00   0.0  0
 OVH  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 OVH  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 OVH  CONST_16  C20  C15  C16  C17     0.00   0.0  0
 OVH  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 OVH  CONST_18  N12  C13  C15  C20     0.00   0.0  0
 OVH  CONST_19  N12  C13  C14  N10     0.00   0.0  0
 OVH  CONST_20  C9   N10  C14  C13   180.00   0.0  0
 OVH  CONST_21  N12  N11  N10  C9    180.00   0.0  0
 OVH  CONST_22  H22  C20  C15  C13     0.00   0.0  0
 OVH  CONST_23  H17  C16  C15  C13     0.00   0.0  0
 OVH  CONST_24  H16  C14  C13  C15     0.00   0.0  0
 OVH  CONST_25  H20  C19  C20  C15   180.00   0.0  0
 OVH  CONST_26  H18  C17  C16  C15   180.00   0.0  0
 OVH  CONST_27  H19  C18  C17  C16   180.00   0.0  0
 OVH  CONST_28  S    N3S  C    CA    180.00   0.0  0
 OVH  CONST_29  S    N3S  C    O       0.00   0.0  0
 OVH  CONST_30  H34  N3S  C    CA      0.00   0.0  0
 OVH  Var_01    H14  C1   O5   C5    175.54  30.0  1
 OVH  Var_02    C8   C9   N10  C14    68.53  30.0  1
 OVH  Var_03    C9   C8   C7   C2    173.21  30.0  3
 OVH  Var_04    N10  C9   C8   C7     61.52  30.0  3
 OVH  Var_05    CD1  CG   CB   CA    177.62  30.0  3
 OVH  Var_06    O6   S    N3S  C      66.12  30.0  3
 OVH  Var_07    N3S  S    O6   C6     69.56  30.0  3
 OVH  Var_08    H8   CD1  CG   CB   -178.67  30.0  3
 OVH  Var_09    H11  CD2  CG   CB     63.79  30.0  3
 OVH  Var_10    H26  C6   O6   S      81.36  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
 OVH  chir_01  CA  CB  N   C   positiv
 OVH  chir_02  C2  C1  C3  C7  positiv
 OVH  chir_03  C3  O3  C2  C4  negativ
 OVH  chir_04  C4  O4  C5  C3  positiv
 OVH  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
 OVH  plan-1  C13  0.020
 OVH  plan-1  C14  0.020
 OVH  plan-1  C15  0.020
 OVH  plan-1  C9   0.020
 OVH  plan-1  N10  0.020
 OVH  plan-1  N11  0.020
 OVH  plan-1  N12  0.020
 OVH  plan-1  H16  0.020
 OVH  plan-2  C13  0.020
 OVH  plan-2  C15  0.020
 OVH  plan-2  C16  0.020
 OVH  plan-2  C17  0.020
 OVH  plan-2  C18  0.020
 OVH  plan-2  C19  0.020
 OVH  plan-2  C20  0.020
 OVH  plan-2  H17  0.020
 OVH  plan-2  H18  0.020
 OVH  plan-2  H19  0.020
 OVH  plan-2  H20  0.020
 OVH  plan-2  H22  0.020
 OVH  plan-3  CA   0.020
 OVH  plan-3  C    0.020
 OVH  plan-3  O    0.020
 OVH  plan-3  N3S  0.020
 OVH  plan-3  S    0.020
 OVH  plan-3  H34  0.020

