# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 20:57:43 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
#
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
 3O2  3O2  N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide  ligand  74  43  .  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_3O2
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
 3O2  C1    C  CT    0  -0.450    6.5403  -0.7697  -0.3169
 3O2  F1    F  F     0  -0.298  -11.6075  -0.7839   1.9566
 3O2  N1    N  NT    0  -0.409    8.6767   1.0722   0.4374
 3O2  O1    O  O2    0  -0.479    9.8146   2.5586   2.6262
 3O2  S1    S  S     0   1.231    5.5405  -2.2021   0.2675
 3O2  C2    C  CH2   0  -0.290    7.3109   1.5420   0.3220
 3O2  F2    F  F     0  -0.298  -12.3756   0.6023   0.5164
 3O2  O2    O  OS    0  -0.660    5.7850  -3.3022  -0.6666
 3O2  C3    C  CH2   0  -0.279    8.9263  -0.0095  -0.4928
 3O2  F3    F  F     0  -0.275  -12.8400   0.8595   2.6061
 3O2  N3    N  NR5   0  -0.101   -4.4333   0.2405  -1.9712
 3O2  O3    O  OS    0  -0.652    5.8497  -2.4061   1.6813
 3O2  C4    C  CH2   0  -0.440    8.0127  -1.1942  -0.2122
 3O2  N4    N  N     0  -0.053   -4.8578   1.1771  -2.7679
 3O2  O4    O  O2    0  -0.460   -0.0655  -0.5243  -0.0904
 3O2  C5    C  CH2   0  -0.419    6.3181   0.4226   0.6125
 3O2  N5    N  N     0  -0.339   -6.0075   1.5535  -2.3165
 3O2  C6    C  C     0   0.579    6.0665  -0.4423  -1.7439
 3O2  N6    N  N     0  -0.276   -5.2561  -0.0291  -0.9927
 3O2  O6    O  OH1   0  -0.536    6.0704  -1.1342  -3.9654
 3O2  C7    C  CH2   0  -0.302    9.6557   2.1298   0.2803
 3O2  O7    O  O2    0  -0.521  -10.8386   1.3048   1.9647
 3O2  C8    C  CH2   0  -0.166    9.6265   3.1724   1.3781
 3O2  C9    C  CH3   0  -0.395    9.8286   3.4865   3.6789
 3O2  C10   C  CR6   0  -0.189    3.8564  -1.7133   0.1332
 3O2  C11   C  CR6   0   0.417    1.2041  -0.9395  -0.0781
 3O2  C12   C  CR16  0  -0.203    3.1514  -1.9808  -1.0309
 3O2  C13   C  CR16  0  -0.212    3.2385  -1.0700   1.2040
 3O2  C14   C  CR16  0  -0.339    1.9217  -0.6819   1.0956
 3O2  C15   C  CR16  0  -0.375    1.8251  -1.5984  -1.1404
 3O2  C16   C  CH2   0  -0.185   -0.8649  -0.7599  -1.2397
 3O2  C17   C  CH2   0  -0.484   -2.2222  -0.1407  -0.9756
 3O2  C18   C  CH2   0  -0.271   -3.1554  -0.4226  -2.1436
 3O2  C19   C  CR5   0   0.380   -6.2488   0.8098  -1.2238
 3O2  C20   C  CR6   0   0.043   -7.4495   0.9186  -0.4024
 3O2  C21   C  CR6   0   0.316   -9.7242   1.1422   1.1525
 3O2  C22   C  CR16  0  -0.280   -7.5822   0.1653   0.7625
 3O2  C23   C  CR16  0  -0.278   -8.4717   1.7896  -0.7731
 3O2  C24   C  CR16  0  -0.282   -9.6136   1.9035   0.0015
 3O2  C25   C  CR16  0  -0.283   -8.7197   0.2736   1.5445
 3O2  C26   C  CT    0   1.074  -11.8918   0.5042   1.7554
 3O2  H2    H  HCH2  0   0.256    7.1310   2.3325   1.0512
 3O2  H2A   H  HCH2  0   0.206    7.1109   1.9758  -0.6713
 3O2  HN2   H  HNH1  0   0.417    7.0038  -2.1233  -2.5045
 3O2  H3    H  HCH2  0   0.201    8.8162   0.3116  -1.5440
 3O2  H3A   H  HCH2  0   0.256    9.9590  -0.3447  -0.3770
 3O2  H4    H  HCH2  0   0.271    8.2025  -1.5414   0.8055
 3O2  H4A   H  HCH2  0   0.266    8.2699  -2.0180  -0.8776
 3O2  H5    H  HCH2  0   0.270    5.3045   0.8112   0.5252
 3O2  H5A   H  HCH2  0   0.262    6.4643   0.0952   1.6433
 3O2  HO6   H  HOH1  0   0.482    6.7175  -0.6342  -4.4796
 3O2  H7    H  HCH2  0   0.238   10.6472   1.6686   0.2634
 3O2  H7A   H  HCH2  0   0.202    9.5459   2.6624  -0.6800
 3O2  H8    H  HCH2  0   0.202    8.6856   3.7415   1.3630
 3O2  H8A   H  HCH2  0   0.214   10.4235   3.9017   1.1712
 3O2  H9    H  HCH3  0   0.232    9.9556   2.9393   4.6127
 3O2  H9A   H  HCH3  0   0.202   10.6514   4.2057   3.5850
 3O2  H9B   H  HCH3  0   0.202    8.8927   4.0558   3.7382
 3O2  H12   H  HCR6  0   0.288    3.6172  -2.4947  -1.8608
 3O2  H13   H  HCR6  0   0.289    3.7745  -0.8734   2.1224
 3O2  H14   H  HCR6  0   0.281    1.4325  -0.1817   1.9210
 3O2  H15   H  HCR6  0   0.297    1.2954  -1.8266  -2.0546
 3O2  H16   H  HCH2  0   0.242   -0.4040  -0.3085  -2.1245
 3O2  H16A  H  HCH2  0   0.241   -0.9588  -1.8358  -1.4222
 3O2  H17   H  HCH2  0   0.265   -2.6447  -0.5545  -0.0582
 3O2  H17A  H  HCH2  0   0.265   -2.1160   0.9378  -0.8423
 3O2  H18   H  HCH2  0   0.290   -3.3440  -1.4902  -2.2541
 3O2  H18A  H  HCH2  0   0.285   -2.7473  -0.0517  -3.0819
 3O2  H22   H  HCR6  0   0.273   -6.7936  -0.5085   1.0690
 3O2  H23   H  HCR6  0   0.272   -8.3819   2.3859  -1.6710
 3O2  H24   H  HCR6  0   0.287  -10.3987   2.5911  -0.2830
 3O2  H25   H  HCR6  0   0.287   -8.8087  -0.3009   2.4565
 3O2  N2    N  NH1   0  -0.365    6.5848  -1.2270  -2.7074
 3O2  O5    O  O     0  -0.435    5.3003   0.4711  -1.9693

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
 3O2  C6   C1    single    1.539  0.020  1.539
 3O2  C5   C1    single    1.528  0.020  1.528
 3O2  C1   S1    single    1.842  0.020  1.842
 3O2  C1   C4    single    1.536  0.020  1.536
 3O2  F1   C26   single    1.334  0.020  1.334
 3O2  C2   N1    single    1.449  0.020  1.449
 3O2  C7   N1    single    1.450  0.020  1.450
 3O2  N1   C3    single    1.448  0.020  1.448
 3O2  C9   O1    single    1.403  0.020  1.403
 3O2  C8   O1    single    1.403  0.020  1.403
 3O2  C10  S1    single    1.759  0.020  1.759
 3O2  S1   O3    double    1.462  0.020  1.462
 3O2  S1   O2    double    1.464  0.020  1.464
 3O2  C2   C5    single    1.524  0.020  1.524
 3O2  C2   H2    single    0.970  0.020  1.090
 3O2  C2   H2A   single    0.970  0.020  1.090
 3O2  F2   C26   single    1.334  0.020  1.334
 3O2  O6   N2    single    1.362  0.020  1.362
 3O2  C6   N2    single    1.346  0.020  1.346
 3O2  N2   HN2   single    0.890  0.020  1.040
 3O2  C3   C4    single    1.522  0.020  1.522
 3O2  C3   H3    single    0.970  0.020  1.090
 3O2  C3   H3A   single    0.970  0.020  1.090
 3O2  C26  F3    single    1.323  0.020  1.323
 3O2  N6   N3    aromatic  1.307  0.020  1.307
 3O2  N3   C18   single    1.450  0.020  1.450
 3O2  N3   N4    aromatic  1.301  0.020  1.301
 3O2  C4   H4    single    0.970  0.020  1.090
 3O2  C4   H4A   single    0.970  0.020  1.090
 3O2  N5   N4    aromatic  1.291  0.020  1.291
 3O2  C16  O4    single    1.420  0.020  1.420
 3O2  O4   C11   single    1.336  0.020  1.336
 3O2  C5   H5    single    0.970  0.020  1.090
 3O2  C5   H5A   single    0.970  0.020  1.090
 3O2  C19  N5    aromatic  1.344  0.020  1.344
 3O2  O5   C6    double    1.213  0.020  1.213
 3O2  N6   C19   aromatic  1.320  0.020  1.320
 3O2  O6   HO6   single    0.850  0.020  0.980
 3O2  C7   C8    single    1.514  0.020  1.514
 3O2  C7   H7    single    0.970  0.020  1.090
 3O2  C7   H7A   single    0.970  0.020  1.090
 3O2  C26  O7    single    1.339  0.020  1.339
 3O2  O7   C21   single    1.388  0.020  1.388
 3O2  C8   H8    single    0.970  0.020  1.090
 3O2  C8   H8A   single    0.970  0.020  1.090
 3O2  C9   H9    single    0.970  0.020  1.090
 3O2  C9   H9A   single    0.970  0.020  1.090
 3O2  C9   H9B   single    0.970  0.020  1.090
 3O2  C13  C10   aromatic  1.394  0.020  1.394
 3O2  C12  C10   aromatic  1.387  0.020  1.387
 3O2  C11  C14   aromatic  1.400  0.020  1.400
 3O2  C11  C15   aromatic  1.396  0.020  1.396
 3O2  C15  C12   aromatic  1.385  0.020  1.385
 3O2  C12  H12   single    0.930  0.020  1.080
 3O2  C14  C13   aromatic  1.377  0.020  1.377
 3O2  C13  H13   single    0.930  0.020  1.080
 3O2  C14  H14   single    0.930  0.020  1.080
 3O2  C15  H15   single    0.930  0.020  1.080
 3O2  C17  C16   single    1.515  0.020  1.515
 3O2  C16  H16   single    0.970  0.020  1.090
 3O2  C16  H16A  single    0.970  0.020  1.090
 3O2  C18  C17   single    1.521  0.020  1.521
 3O2  C17  H17   single    0.970  0.020  1.090
 3O2  C17  H17A  single    0.970  0.020  1.090
 3O2  C18  H18   single    0.970  0.020  1.090
 3O2  C18  H18A  single    0.970  0.020  1.090
 3O2  C20  C19   single    1.459  0.020  1.459
 3O2  C22  C20   aromatic  1.394  0.020  1.394
 3O2  C20  C23   aromatic  1.393  0.020  1.393
 3O2  C25  C21   aromatic  1.385  0.020  1.385
 3O2  C21  C24   aromatic  1.384  0.020  1.384
 3O2  C25  C22   aromatic  1.385  0.020  1.385
 3O2  C22  H22   single    0.930  0.020  1.080
 3O2  C24  C23   aromatic  1.385  0.020  1.385
 3O2  C23  H23   single    0.930  0.020  1.080
 3O2  C24  H24   single    0.930  0.020  1.080
 3O2  C25  H25   single    0.930  0.020  1.080

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
 3O2  C6    C1   C5   110.69  3.000
 3O2  C5    C1   C4   108.28  3.000
 3O2  C6    C1   C4   114.65  3.000
 3O2  C4    C1   S1   106.49  3.000
 3O2  C5    C1   S1   109.57  3.000
 3O2  C6    C1   S1   107.01  3.000
 3O2  C7    N1   C3   111.04  3.000
 3O2  C3    N1   C2   110.70  3.000
 3O2  C7    N1   C2   113.04  3.000
 3O2  C9    O1   C8   112.29  3.000
 3O2  C10   S1   O3   108.37  3.000
 3O2  O3    S1   O2   118.50  3.000
 3O2  C10   S1   O2   108.67  3.000
 3O2  O2    S1   C1   106.94  3.000
 3O2  O3    S1   C1   107.49  3.000
 3O2  C10   S1   C1   106.23  3.000
 3O2  H2A   C2   H2   106.70  3.000
 3O2  H2A   C2   C5   110.03  3.000
 3O2  H2    C2   C5   107.31  3.000
 3O2  H2A   C2   N1   111.74  3.000
 3O2  H2    C2   N1   109.72  3.000
 3O2  C5    C2   N1   111.14  3.000
 3O2  H3A   C3   H3   106.52  3.000
 3O2  H3A   C3   C4   108.00  3.000
 3O2  H3    C3   C4   109.98  3.000
 3O2  H3A   C3   N1   108.92  3.000
 3O2  H3    C3   N1   112.15  3.000
 3O2  C4    C3   N1   111.07  3.000
 3O2  C18   N3   N6   123.34  3.000
 3O2  C18   N3   N4   122.96  3.000
 3O2  N6    N3   N4   113.69  3.000
 3O2  H4A   C4   H4   106.72  3.000
 3O2  H4A   C4   C3   109.52  3.000
 3O2  H4    C4   C3   108.36  3.000
 3O2  H4A   C4   C1   113.18  3.000
 3O2  H4    C4   C1   108.54  3.000
 3O2  C3    C4   C1   110.34  3.000
 3O2  N5    N4   N3   106.64  3.000
 3O2  C16   O4   C11  119.41  3.000
 3O2  H5A   C5   H5   107.91  3.000
 3O2  H5A   C5   C2   108.24  3.000
 3O2  H5    C5   C2   109.20  3.000
 3O2  H5A   C5   C1   108.72  3.000
 3O2  H5    C5   C1   111.41  3.000
 3O2  C2    C5   C1   111.25  3.000
 3O2  C19   N5   N4   106.43  3.000
 3O2  O5    C6   N2   123.30  3.000
 3O2  O5    C6   C1   121.79  3.000
 3O2  N2    C6   C1   114.91  3.000
 3O2  C19   N6   N3   102.20  3.000
 3O2  HO6   O6   N2   105.89  3.000
 3O2  H7A   C7   H7   106.27  3.000
 3O2  H7A   C7   C8   107.26  3.000
 3O2  H7    C7   C8   108.61  3.000
 3O2  H7A   C7   N1   112.28  3.000
 3O2  H7    C7   N1   107.83  3.000
 3O2  C8    C7   N1   114.25  3.000
 3O2  C26   O7   C21  118.02  3.000
 3O2  H8A   C8   H8   105.91  3.000
 3O2  H8A   C8   C7   107.83  3.000
 3O2  H8    C8   C7   111.28  3.000
 3O2  H8A   C8   O1   111.11  3.000
 3O2  H8    C8   O1   110.69  3.000
 3O2  C7    C8   O1   109.94  3.000
 3O2  H9B   C9   H9A  107.71  3.000
 3O2  H9B   C9   H9   108.28  3.000
 3O2  H9A   C9   H9   108.38  3.000
 3O2  H9B   C9   O1   112.03  3.000
 3O2  H9A   C9   O1   112.14  3.000
 3O2  H9    C9   O1   108.18  3.000
 3O2  C13   C10  C12  120.56  3.000
 3O2  C12   C10  S1   119.82  3.000
 3O2  C13   C10  S1   119.62  3.000
 3O2  C15   C11  C14  119.80  3.000
 3O2  C15   C11  O4   124.23  3.000
 3O2  C14   C11  O4   115.97  3.000
 3O2  H12   C12  C15  118.88  3.000
 3O2  H12   C12  C10  121.11  3.000
 3O2  C15   C12  C10  120.00  3.000
 3O2  H13   C13  C14  119.31  3.000
 3O2  H13   C13  C10  121.11  3.000
 3O2  C14   C13  C10  119.58  3.000
 3O2  H14   C14  C13  120.17  3.000
 3O2  H14   C14  C11  119.53  3.000
 3O2  C13   C14  C11  120.29  3.000
 3O2  H15   C15  C12  118.55  3.000
 3O2  H15   C15  C11  121.69  3.000
 3O2  C12   C15  C11  119.76  3.000
 3O2  H16A  C16  H16  107.85  3.000
 3O2  H16A  C16  C17  110.71  3.000
 3O2  H16   C16  C17  110.45  3.000
 3O2  H16A  C16  O4   110.26  3.000
 3O2  H16   C16  O4   110.41  3.000
 3O2  C17   C16  O4   107.19  3.000
 3O2  H17A  C17  H17  108.02  3.000
 3O2  H17A  C17  C18  109.66  3.000
 3O2  H17   C17  C18  109.73  3.000
 3O2  H17A  C17  C16  109.75  3.000
 3O2  H17   C17  C16  109.77  3.000
 3O2  C18   C17  C16  109.87  3.000
 3O2  H18A  C18  H18  108.14  3.000
 3O2  H18A  C18  C17  111.64  3.000
 3O2  H18   C18  C17  111.44  3.000
 3O2  H18A  C18  N3   106.08  3.000
 3O2  H18   C18  N3   107.91  3.000
 3O2  C17   C18  N3   111.38  3.000
 3O2  C20   C19  N6   124.60  3.000
 3O2  C20   C19  N5   124.36  3.000
 3O2  N6    C19  N5   111.04  3.000
 3O2  C23   C20  C22  119.38  3.000
 3O2  C23   C20  C19  120.04  3.000
 3O2  C22   C20  C19  120.58  3.000
 3O2  C25   C21  C24  121.49  3.000
 3O2  C24   C21  O7   119.08  3.000
 3O2  C25   C21  O7   119.35  3.000
 3O2  H22   C22  C25  119.19  3.000
 3O2  H22   C22  C20  120.28  3.000
 3O2  C25   C22  C20  120.53  3.000
 3O2  H23   C23  C24  119.19  3.000
 3O2  H23   C23  C20  120.31  3.000
 3O2  C24   C23  C20  120.51  3.000
 3O2  H24   C24  C23  120.24  3.000
 3O2  H24   C24  C21  120.68  3.000
 3O2  C23   C24  C21  119.07  3.000
 3O2  H25   C25  C22  120.16  3.000
 3O2  H25   C25  C21  120.81  3.000
 3O2  C22   C25  C21  119.02  3.000
 3O2  O7    C26  F3   107.62  3.000
 3O2  O7    C26  F2   112.73  3.000
 3O2  F3    C26  F2   108.52  3.000
 3O2  O7    C26  F1   112.70  3.000
 3O2  F3    C26  F1   108.37  3.000
 3O2  F2    C26  F1   106.76  3.000
 3O2  HN2   N2   O6   113.75  3.000
 3O2  HN2   N2   C6   122.21  3.000
 3O2  O6    N2   C6   118.41  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
 3O2  CONST_01  N5   C19  N6   N3      0.00   0.0  0
 3O2  CONST_02  C20  C19  N6   N3    180.00   0.0  0
 3O2  CONST_03  C19  N5   N4   N3      0.00   0.0  0
 3O2  CONST_04  C19  N6   N3   N4      0.00   0.0  0
 3O2  CONST_05  N6   C19  N5   N4      0.00   0.0  0
 3O2  CONST_06  C20  C19  N5   N4    180.00   0.0  0
 3O2  CONST_07  N6   N3   N4   N5      0.00   0.0  0
 3O2  CONST_08  C22  C20  C19  N5    180.00   0.0  0
 3O2  CONST_09  C23  C20  C19  N5      0.00   0.0  0
 3O2  CONST_10  C22  C20  C19  N6      0.00   0.0  0
 3O2  CONST_11  C23  C20  C19  N6    180.00   0.0  0
 3O2  CONST_12  C11  C14  C13  C10     0.00   0.0  0
 3O2  CONST_13  C11  C15  C12  C10     0.00   0.0  0
 3O2  CONST_14  C14  C13  C10  C12     0.00   0.0  0
 3O2  CONST_15  C14  C11  C15  C12     0.00   0.0  0
 3O2  CONST_16  C15  C12  C10  C13     0.00   0.0  0
 3O2  CONST_17  C15  C11  C14  C13     0.00   0.0  0
 3O2  CONST_18  C25  C22  C20  C19   180.00   0.0  0
 3O2  CONST_19  C24  C23  C20  C19   180.00   0.0  0
 3O2  CONST_20  C21  C25  C22  C20     0.00   0.0  0
 3O2  CONST_21  C21  C24  C23  C20     0.00   0.0  0
 3O2  CONST_22  C24  C23  C20  C22     0.00   0.0  0
 3O2  CONST_23  C24  C21  C25  C22     0.00   0.0  0
 3O2  CONST_24  C25  C22  C20  C23     0.00   0.0  0
 3O2  CONST_25  C25  C21  C24  C23     0.00   0.0  0
 3O2  CONST_26  C14  C13  C10  S1    180.00   0.0  0
 3O2  CONST_27  C15  C12  C10  S1    180.00   0.0  0
 3O2  CONST_28  C13  C14  C11  O4    180.00   0.0  0
 3O2  CONST_29  C12  C15  C11  O4    180.00   0.0  0
 3O2  CONST_30  C18  N3   N4   N5    180.00   0.0  0
 3O2  CONST_31  C22  C25  C21  O7    180.00   0.0  0
 3O2  CONST_32  C23  C24  C21  O7    180.00   0.0  0
 3O2  CONST_33  C19  N6   N3   C18   180.00   0.0  0
 3O2  CONST_34  H14  C14  C13  C10   180.00   0.0  0
 3O2  CONST_35  H15  C15  C12  C10   180.00   0.0  0
 3O2  CONST_36  H13  C13  C14  C11   180.00   0.0  0
 3O2  CONST_37  H12  C12  C15  C11   180.00   0.0  0
 3O2  CONST_38  H22  C22  C20  C19     0.00   0.0  0
 3O2  CONST_39  H23  C23  C20  C19     0.00   0.0  0
 3O2  CONST_40  H25  C25  C22  C20   180.00   0.0  0
 3O2  CONST_41  H24  C24  C23  C20   180.00   0.0  0
 3O2  CONST_42  O6   N2   C6   C1    180.00   0.0  0
 3O2  CONST_44  O6   N2   C6   O5      0.00   0.0  0
 3O2  Var_01    N1   C2   C5   C1    -57.08  30.0  1
 3O2  Var_02    N1   C3   C4   C1     58.83  30.0  1
 3O2  Var_03    C4   C3   N1   C2    -60.81  30.0  1
 3O2  Var_04    C5   C2   N1   C3     59.61  30.0  1
 3O2  Var_05    C13  C10  S1   C1    -89.13  30.0  2
 3O2  Var_06    C8   C7   N1   C2     65.76  30.0  1
 3O2  Var_07    C17  C18  N3   N4    115.68  30.0  2
 3O2  Var_08    O1   C8   C7   N1     57.15  30.0  3
 3O2  Var_09    C16  C17  C18  N3   -175.69  30.0  3
 3O2  Var_10    C17  C16  O4   C11  -178.11  30.0  1
 3O2  Var_11    C18  C17  C16  O4   -177.00  30.0  2
 3O2  Var_12    H9   C9   O1   C8    178.76  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
 3O2  chir_01  C1  C5  S1  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
 3O2  plan-1  N3   0.020
 3O2  plan-1  N4   0.020
 3O2  plan-1  N5   0.020
 3O2  plan-1  N6   0.020
 3O2  plan-1  C18  0.020
 3O2  plan-1  C19  0.020
 3O2  plan-1  C20  0.020
 3O2  plan-2  S1   0.020
 3O2  plan-2  O4   0.020
 3O2  plan-2  C10  0.020
 3O2  plan-2  C11  0.020
 3O2  plan-2  C12  0.020
 3O2  plan-2  C13  0.020
 3O2  plan-2  C14  0.020
 3O2  plan-2  C15  0.020
 3O2  plan-2  H12  0.020
 3O2  plan-2  H13  0.020
 3O2  plan-2  H14  0.020
 3O2  plan-2  H15  0.020
 3O2  plan-3  O7   0.020
 3O2  plan-3  C19  0.020
 3O2  plan-3  C20  0.020
 3O2  plan-3  C21  0.020
 3O2  plan-3  C22  0.020
 3O2  plan-3  C23  0.020
 3O2  plan-3  C24  0.020
 3O2  plan-3  C25  0.020
 3O2  plan-3  H22  0.020
 3O2  plan-3  H23  0.020
 3O2  plan-3  H24  0.020
 3O2  plan-3  H25  0.020
 3O2  plan-4  C1   0.020
 3O2  plan-4  C6   0.020
 3O2  plan-4  O6   0.020
 3O2  plan-4  HN2  0.020
 3O2  plan-4  N2   0.020
 3O2  plan-4  O5   0.020

