# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:57:22 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)/C=C/CCCCCCCCCCCCCCC
#
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
 ONX  ONX  N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide  ligand  122  43  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ONX
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
 ONX  CBD  C  CH2   0  -0.411  -12.9986   0.9983  -0.0043
 ONX  CAQ  C  CH2   0  -0.412    8.7012  -1.0896  -0.3725
 ONX  CBC  C  CH2   0  -0.413  -11.5054   0.9447  -0.3018
 ONX  CAP  C  CH2   0  -0.411    7.2663  -0.7461   0.0064
 ONX  CBB  C  CH2   0  -0.411  -10.9362  -0.4632  -0.1764
 ONX  CAO  C  CH2   0  -0.412    6.2672  -1.8637  -0.2670
 ONX  CBA  C  CH2   0  -0.413   -9.4431  -0.5603  -0.4637
 ONX  CAN  C  CH2   0  -0.412    4.8475  -1.4881   0.1384
 ONX  CAZ  C  CH2   0  -0.413   -8.9286  -1.9926  -0.3873
 ONX  CAM  C  CH2   0  -0.415    3.8280  -2.6002  -0.0721
 ONX  CAY  C  CH2   0  -0.417   -7.4332  -2.1267  -0.6453
 ONX  CAL  C  CH2   0  -0.410    2.4245  -2.1850   0.3521
 ONX  CAH  C  CH2   0  -0.484   -6.9725  -3.5851  -0.6254
 ONX  CAF  C  C1    0  -0.254   -4.6509  -4.3297  -0.0501
 ONX  OAJ  O  O     0  -0.504   -0.2643  -1.8507   1.1288
 ONX  CAB  C  CH1   0  -0.072   -2.3237  -3.7327   0.7110
 ONX  CAA  C  CH3   0  -0.684   -2.5275  -4.2182   2.1436
 ONX  CAG  C  C1    0  -0.197   -5.5072  -3.7365  -0.8758
 ONX  CBE  C  CH2   0  -0.412  -13.6168   2.3807  -0.1729
 ONX  CAK  C  CH2   0  -0.588    1.4102  -3.3043   0.1860
 ONX  CAR  C  CH2   0  -0.411    9.6788   0.0320  -0.0433
 ONX  NAC  N  NH1   0  -0.644   -0.9342  -3.8443   0.3131
 ONX  CAD  C  CH1   0  -0.052   -3.1845  -4.4730  -0.3249
 ONX  OAI  O  OH1   0  -0.665   -2.7999  -5.8341  -0.4350
 ONX  H1   H  HCH2  0   0.205  -13.5199   0.2912  -0.6595
 ONX  H2   H  HCH2  0   0.206  -13.1746   0.6447   1.0178
 ONX  H3   H  HCH2  0   0.206    9.0086  -2.0029   0.1493
 ONX  H4   H  HCH2  0   0.206    8.7541  -1.3194  -1.4424
 ONX  H5   H  HCH2  0   0.206  -11.3212   1.3227  -1.3135
 ONX  H6   H  HCH2  0   0.207  -10.9726   1.6201   0.3765
 ONX  H7   H  HCH2  0   0.205    7.2286  -0.4872   1.0704
 ONX  H8   H  HCH2  0   0.206    6.9548   0.1559  -0.5325
 ONX  H9   H  HCH2  0   0.207  -11.1334  -0.8449   0.8315
 ONX  H10  H  HCH2  0   0.206  -11.4763  -1.1281  -0.8598
 ONX  H11  H  HCH2  0   0.207    6.2892  -2.1246  -1.3306
 ONX  H12  H  HCH2  0   0.206    6.5754  -2.7659   0.2733
 ONX  H13  H  HCH2  0   0.207   -9.2345  -0.1523  -1.4587
 ONX  H14  H  HCH2  0   0.208   -8.8921   0.0676   0.2449
 ONX  H15  H  HCH2  0   0.207    4.8425  -1.1949   1.1940
 ONX  H16  H  HCH2  0   0.208    4.5338  -0.5996  -0.4211
 ONX  H17  H  HCH2  0   0.210   -9.1615  -2.4093   0.5986
 ONX  H18  H  HCH2  0   0.209   -9.4745  -2.6075  -1.1115
 ONX  H19  H  HCH2  0   0.210    3.8218  -2.8990  -1.1258
 ONX  H20  H  HCH2  0   0.209    4.1366  -3.4870   0.4928
 ONX  H21  H  HCH2  0   0.215   -7.1854  -1.6821  -1.6147
 ONX  H22  H  HCH2  0   0.218   -6.8753  -1.5585   0.1055
 ONX  H23  H  HCH2  0   0.218    2.4473  -1.8609   1.3957
 ONX  H24  H  HCH2  0   0.219    2.1140  -1.3138  -0.2317
 ONX  H25  H  HCH2  0   0.230   -7.2362  -4.0442   0.3318
 ONX  H26  H  HCH2  0   0.232   -7.5244  -4.1323  -1.3981
 ONX  H27  H  H     0   0.247   -5.0236  -4.7505   0.8821
 ONX  H29  H  HCH1  0   0.251   -2.6007  -2.6778   0.6563
 ONX  H30  H  HCH3  0   0.221   -2.2684  -5.2726   2.2576
 ONX  H31  H  HCH3  0   0.249   -1.8926  -3.6522   2.8241
 ONX  H32  H  HCH3  0   0.236   -3.5583  -4.0834   2.4716
 ONX  H33  H  H     0   0.238   -5.1356  -3.3168  -1.8089
 ONX  H35  H  HCH2  0   0.206  -13.1055   3.0956   0.4812
 ONX  H36  H  HCH2  0   0.206  -13.4475   2.7324  -1.1967
 ONX  H38  H  HCH2  0   0.259    1.3953  -3.6535  -0.8511
 ONX  H39  H  HCH2  0   0.264    1.7124  -4.1731   0.7813
 ONX  H40  H  HCH2  0   0.206    9.3687   0.9449  -0.5644
 ONX  H41  H  HCH2  0   0.205    9.6134   0.2606   1.0265
 ONX  H43  H  HNH1  0   0.391   -0.6331  -4.7369  -0.0481
 ONX  H44  H  HCH1  0   0.252   -2.9643  -4.0300  -1.3009
 ONX  H45  H  HOH1  0   0.447   -3.0841  -6.3037   0.3565
 ONX  C1   C  CH2   0  -0.411  -15.1104   2.3967   0.1267
 ONX  C2   C  CH2   0  -0.412  -15.7653   3.7571  -0.0770
 ONX  C3   C  CH2   0  -0.411  -17.2589   3.7469   0.2225
 ONX  C4   C  CH2   0  -0.412  -17.9374   5.0912  -0.0088
 ONX  C5   C  CH2   0  -0.406  -19.4308   5.0666   0.2905
 ONX  C6   C  CH2   0  -0.412   11.1252  -0.2856  -0.3996
 ONX  C7   C  CH2   0  -0.411   12.0851   0.8393  -0.0318
 ONX  C8   C  CH2   0  -0.412   13.5390   0.5406  -0.3741
 ONX  C9   C  CH2   0  -0.411   14.4859   1.6693   0.0147
 ONX  C10  C  CH2   0  -0.412   15.9442   1.3837  -0.3202
 ONX  C11  C  CH2   0  -0.411   16.8821   2.5172   0.0763
 ONX  C12  C  CH2   0  -0.411   18.3427   2.2398  -0.2555
 ONX  C13  C  CH2   0  -0.411   19.2754   3.3779   0.1404
 ONX  C14  C  CH2   0  -0.406   20.7367   3.1041  -0.1906
 ONX  C15  C  CH2   0  -0.418   21.6687   4.2450   0.1994
 ONX  C16  C  CH3   0  -0.662   23.1261   3.9589  -0.1349
 ONX  H37  H  HCH2  0   0.205  -15.6120   1.6578  -0.5084
 ONX  H42  H  HCH2  0   0.206  -15.2746   2.0655   1.1583
 ONX  H46  H  HCH2  0   0.206  -15.2716   4.5014   0.5577
 ONX  H47  H  HCH2  0   0.206  -15.6046   4.0868  -1.1096
 ONX  H48  H  HCH2  0   0.206  -17.7456   2.9856  -0.3976
 ONX  H49  H  HCH2  0   0.206  -17.4167   3.4338   1.2607
 ONX  H50  H  HCH2  0   0.206  -17.4551   5.8560   0.6101
 ONX  H51  H  HCH2  0   0.206  -17.7816   5.4025  -1.0479
 ONX  H52  H  HCH2  0   0.205  -19.9095   4.2909  -0.3180
 ONX  H53  H  HCH2  0   0.205  -19.5861   4.7683   1.3336
 ONX  H55  H  HCH2  0   0.206   11.4334  -1.2057   0.1096
 ONX  H56  H  HCH2  0   0.206   11.2009  -0.4938  -1.4727
 ONX  H57  H  HCH2  0   0.206   11.7742   1.7591  -0.5400
 ONX  H58  H  HCH2  0   0.206   12.0021   1.0463   1.0412
 ONX  H59  H  HCH2  0   0.206   13.8501  -0.3824   0.1282
 ONX  H60  H  HCH2  0   0.206   13.6279   0.3445  -1.4485
 ONX  H61  H  HCH2  0   0.206   14.1723   2.5919  -0.4867
 ONX  H62  H  HCH2  0   0.206   14.3931   1.8646   1.0890
 ONX  H63  H  HCH2  0   0.206   16.2592   0.4610   0.1801
 ONX  H64  H  HCH2  0   0.206   16.0398   1.1918  -1.3949
 ONX  H65  H  HCH2  0   0.206   16.5650   3.4394  -0.4235
 ONX  H66  H  HCH2  0   0.206   16.7848   2.7086   1.1509
 ONX  H67  H  HCH2  0   0.206   18.6616   1.3191   0.2461
 ONX  H68  H  HCH2  0   0.206   18.4408   2.0471  -1.3298
 ONX  H69  H  HCH2  0   0.206   18.9553   4.2982  -0.3611
 ONX  H70  H  HCH2  0   0.206   19.1768   3.5705   1.2147
 ONX  H71  H  HCH2  0   0.205   21.0590   2.1863   0.3143
 ONX  H72  H  HCH2  0   0.205   20.8354   2.9073  -1.2642
 ONX  H73  H  HCH2  0   0.210   21.3479   5.1615  -0.3059
 ONX  H74  H  HCH2  0   0.210   21.5702   4.4415   1.2716
 ONX  H75  H  HCH3  0   0.225   23.7745   4.7893   0.1472
 ONX  H76  H  HCH3  0   0.215   23.4822   3.0699   0.3893
 ONX  H77  H  HCH3  0   0.215   23.2580   3.7838  -1.2044
 ONX  C17  C  CH2   0  -0.419  -20.1224   6.4008   0.0387
 ONX  C18  C  CH3   0  -0.661  -21.6137   6.3606   0.3425
 ONX  H28  H  HCH2  0   0.210  -19.6448   7.1772   0.6446
 ONX  H34  H  HCH2  0   0.210  -19.9691   6.6956  -1.0043
 ONX  H54  H  HCH3  0   0.215  -22.1195   5.6134  -0.2721
 ONX  H78  H  HCH3  0   0.215  -21.7956   6.1027   1.3874
 ONX  H79  H  HCH3  0   0.225  -22.0891   7.3234   0.1511
 ONX  CAE  C  C     0   0.565    0.0009  -2.9184   0.5931

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
 ONX  CBC  CBD  single  1.523  0.020  1.523
 ONX  CBC  CBB  single  1.524  0.020  1.524
 ONX  CBE  CBD  single  1.524  0.020  1.524
 ONX  CBA  CBB  single  1.524  0.020  1.524
 ONX  CBA  CAZ  single  1.524  0.020  1.524
 ONX  CAZ  CAY  single  1.523  0.020  1.523
 ONX  CAY  CAH  single  1.530  0.020  1.530
 ONX  CAH  CAG  single  1.494  0.020  1.494
 ONX  CAG  CAF  double  1.329  0.020  1.329
 ONX  CAF  CAD  single  1.499  0.020  1.499
 ONX  CAP  CAQ  single  1.523  0.020  1.523
 ONX  CAP  CAO  single  1.524  0.020  1.524
 ONX  CAQ  CAR  single  1.524  0.020  1.524
 ONX  CAD  OAI  single  1.419  0.020  1.419
 ONX  CAD  CAB  single  1.537  0.020  1.537
 ONX  CAN  CAO  single  1.523  0.020  1.523
 ONX  CAN  CAM  single  1.523  0.020  1.523
 ONX  CAL  CAM  single  1.524  0.020  1.524
 ONX  CAL  CAK  single  1.520  0.020  1.520
 ONX  NAC  CAB  single  1.450  0.020  1.450
 ONX  NAC  CAE  single  1.345  0.020  1.345
 ONX  CAB  CAA  single  1.526  0.020  1.526
 ONX  CAK  CAE  single  1.517  0.020  1.517
 ONX  CAE  OAJ  double  1.224  0.020  1.224
 ONX  CBD  H1   single  0.970  0.020  1.090
 ONX  CBD  H2   single  0.970  0.020  1.090
 ONX  CAQ  H3   single  0.970  0.020  1.090
 ONX  CAQ  H4   single  0.970  0.020  1.090
 ONX  CBC  H5   single  0.970  0.020  1.090
 ONX  CBC  H6   single  0.970  0.020  1.090
 ONX  CAP  H7   single  0.970  0.020  1.090
 ONX  CAP  H8   single  0.970  0.020  1.090
 ONX  CBB  H9   single  0.970  0.020  1.090
 ONX  CBB  H10  single  0.970  0.020  1.090
 ONX  CAO  H11  single  0.970  0.020  1.090
 ONX  CAO  H12  single  0.970  0.020  1.090
 ONX  CBA  H13  single  0.970  0.020  1.090
 ONX  CBA  H14  single  0.970  0.020  1.090
 ONX  CAN  H15  single  0.970  0.020  1.090
 ONX  CAN  H16  single  0.970  0.020  1.090
 ONX  CAZ  H17  single  0.970  0.020  1.090
 ONX  CAZ  H18  single  0.970  0.020  1.090
 ONX  CAM  H19  single  0.970  0.020  1.090
 ONX  CAM  H20  single  0.970  0.020  1.090
 ONX  CAY  H21  single  0.970  0.020  1.090
 ONX  CAY  H22  single  0.970  0.020  1.090
 ONX  CAL  H23  single  0.970  0.020  1.090
 ONX  CAL  H24  single  0.970  0.020  1.090
 ONX  CAH  H25  single  0.970  0.020  1.090
 ONX  CAH  H26  single  0.970  0.020  1.090
 ONX  CAF  H27  single  0.930  0.020  1.080
 ONX  CAB  H29  single  0.970  0.020  1.090
 ONX  CAA  H30  single  0.970  0.020  1.090
 ONX  CAA  H31  single  0.970  0.020  1.090
 ONX  CAA  H32  single  0.970  0.020  1.090
 ONX  CAG  H33  single  0.930  0.020  1.080
 ONX  CBE  H35  single  0.970  0.020  1.090
 ONX  CBE  H36  single  0.970  0.020  1.090
 ONX  CAK  H38  single  0.970  0.020  1.090
 ONX  CAK  H39  single  0.970  0.020  1.090
 ONX  CAR  H40  single  0.970  0.020  1.090
 ONX  CAR  H41  single  0.970  0.020  1.090
 ONX  NAC  H43  single  0.860  0.020  1.020
 ONX  CAD  H44  single  0.970  0.020  1.090
 ONX  OAI  H45  single  0.850  0.020  0.980
 ONX  CBE  C1   single  1.523  0.020  1.523
 ONX  C1   C2   single  1.524  0.020  1.524
 ONX  C2   C3   single  1.523  0.020  1.523
 ONX  C3   C4   single  1.523  0.020  1.523
 ONX  C4   C5   single  1.523  0.020  1.523
 ONX  CAR  C6   single  1.523  0.020  1.523
 ONX  C6   C7   single  1.524  0.020  1.524
 ONX  C7   C8   single  1.523  0.020  1.523
 ONX  C8   C9   single  1.524  0.020  1.524
 ONX  C9   C10  single  1.523  0.020  1.523
 ONX  C10  C11  single  1.524  0.020  1.524
 ONX  C11  C12  single  1.523  0.020  1.523
 ONX  C12  C13  single  1.524  0.020  1.524
 ONX  C13  C14  single  1.523  0.020  1.523
 ONX  C14  C15  single  1.524  0.020  1.524
 ONX  C15  C16  single  1.522  0.020  1.522
 ONX  C1   H37  single  0.970  0.020  1.090
 ONX  C1   H42  single  0.970  0.020  1.090
 ONX  C2   H46  single  0.970  0.020  1.090
 ONX  C2   H47  single  0.970  0.020  1.090
 ONX  C3   H48  single  0.970  0.020  1.090
 ONX  C3   H49  single  0.970  0.020  1.090
 ONX  C4   H50  single  0.970  0.020  1.090
 ONX  C4   H51  single  0.970  0.020  1.090
 ONX  C5   H52  single  0.970  0.020  1.090
 ONX  C5   H53  single  0.970  0.020  1.090
 ONX  C6   H55  single  0.970  0.020  1.090
 ONX  C6   H56  single  0.970  0.020  1.090
 ONX  C7   H57  single  0.970  0.020  1.090
 ONX  C7   H58  single  0.970  0.020  1.090
 ONX  C8   H59  single  0.970  0.020  1.090
 ONX  C8   H60  single  0.970  0.020  1.090
 ONX  C9   H61  single  0.970  0.020  1.090
 ONX  C9   H62  single  0.970  0.020  1.090
 ONX  C10  H63  single  0.970  0.020  1.090
 ONX  C10  H64  single  0.970  0.020  1.090
 ONX  C11  H65  single  0.970  0.020  1.090
 ONX  C11  H66  single  0.970  0.020  1.090
 ONX  C12  H67  single  0.970  0.020  1.090
 ONX  C12  H68  single  0.970  0.020  1.090
 ONX  C13  H69  single  0.970  0.020  1.090
 ONX  C13  H70  single  0.970  0.020  1.090
 ONX  C14  H71  single  0.970  0.020  1.090
 ONX  C14  H72  single  0.970  0.020  1.090
 ONX  C15  H73  single  0.970  0.020  1.090
 ONX  C15  H74  single  0.970  0.020  1.090
 ONX  C16  H75  single  0.970  0.020  1.090
 ONX  C16  H76  single  0.970  0.020  1.090
 ONX  C16  H77  single  0.970  0.020  1.090
 ONX  C5   C17  single  1.524  0.020  1.524
 ONX  C17  C18  single  1.522  0.020  1.522
 ONX  C17  H28  single  0.970  0.020  1.090
 ONX  C17  H34  single  0.970  0.020  1.090
 ONX  C18  H54  single  0.970  0.020  1.090
 ONX  C18  H78  single  0.970  0.020  1.090
 ONX  C18  H79  single  0.970  0.020  1.090

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
 ONX  H2   CBD  H1   105.85  3.000
 ONX  H2   CBD  CBE  109.31  3.000
 ONX  H1   CBD  CBE  109.04  3.000
 ONX  H2   CBD  CBC  109.16  3.000
 ONX  H1   CBD  CBC  109.08  3.000
 ONX  CBE  CBD  CBC  114.08  3.000
 ONX  H4   CAQ  H3   106.06  3.000
 ONX  H4   CAQ  CAR  109.53  3.000
 ONX  H3   CAQ  CAR  109.31  3.000
 ONX  H4   CAQ  CAP  109.61  3.000
 ONX  H3   CAQ  CAP  109.50  3.000
 ONX  CAR  CAQ  CAP  112.62  3.000
 ONX  H6   CBC  H5   106.10  3.000
 ONX  H6   CBC  CBB  109.70  3.000
 ONX  H5   CBC  CBB  109.38  3.000
 ONX  H6   CBC  CBD  109.52  3.000
 ONX  H5   CBC  CBD  109.45  3.000
 ONX  CBB  CBC  CBD  112.49  3.000
 ONX  H8   CAP  H7   105.86  3.000
 ONX  H8   CAP  CAO  109.22  3.000
 ONX  H7   CAP  CAO  108.96  3.000
 ONX  H8   CAP  CAQ  109.33  3.000
 ONX  H7   CAP  CAQ  109.10  3.000
 ONX  CAO  CAP  CAQ  114.05  3.000
 ONX  H10  CBB  H9   105.88  3.000
 ONX  H10  CBB  CBA  109.08  3.000
 ONX  H9   CBB  CBA  109.12  3.000
 ONX  H10  CBB  CBC  108.98  3.000
 ONX  H9   CBB  CBC  109.29  3.000
 ONX  CBA  CBB  CBC  114.17  3.000
 ONX  H12  CAO  H11  106.08  3.000
 ONX  H12  CAO  CAN  109.51  3.000
 ONX  H11  CAO  CAN  109.62  3.000
 ONX  H12  CAO  CAP  109.33  3.000
 ONX  H11  CAO  CAP  109.61  3.000
 ONX  CAN  CAO  CAP  112.48  3.000
 ONX  H14  CBA  H13  106.16  3.000
 ONX  H14  CBA  CAZ  109.67  3.000
 ONX  H13  CBA  CAZ  109.35  3.000
 ONX  H14  CBA  CBB  109.54  3.000
 ONX  H13  CBA  CBB  109.52  3.000
 ONX  CAZ  CBA  CBB  112.42  3.000
 ONX  H16  CAN  H15  105.88  3.000
 ONX  H16  CAN  CAM  109.26  3.000
 ONX  H15  CAN  CAM  108.99  3.000
 ONX  H16  CAN  CAO  109.32  3.000
 ONX  H15  CAN  CAO  109.06  3.000
 ONX  CAM  CAN  CAO  114.01  3.000
 ONX  H18  CAZ  H17  105.99  3.000
 ONX  H18  CAZ  CAY  109.13  3.000
 ONX  H17  CAZ  CAY  109.12  3.000
 ONX  H18  CAZ  CBA  109.04  3.000
 ONX  H17  CAZ  CBA  109.32  3.000
 ONX  CAY  CAZ  CBA  113.93  3.000
 ONX  H20  CAM  H19  106.07  3.000
 ONX  H20  CAM  CAL  109.66  3.000
 ONX  H19  CAM  CAL  109.69  3.000
 ONX  H20  CAM  CAN  109.33  3.000
 ONX  H19  CAM  CAN  109.62  3.000
 ONX  CAL  CAM  CAN  112.27  3.000
 ONX  H22  CAY  H21  106.33  3.000
 ONX  H22  CAY  CAH  109.42  3.000
 ONX  H21  CAY  CAH  109.30  3.000
 ONX  H22  CAY  CAZ  109.79  3.000
 ONX  H21  CAY  CAZ  109.66  3.000
 ONX  CAH  CAY  CAZ  112.17  3.000
 ONX  H24  CAL  H23  106.22  3.000
 ONX  H24  CAL  CAK  109.81  3.000
 ONX  H23  CAL  CAK  109.67  3.000
 ONX  H24  CAL  CAM  109.27  3.000
 ONX  H23  CAL  CAM  109.11  3.000
 ONX  CAK  CAL  CAM  112.56  3.000
 ONX  H26  CAH  H25  106.62  3.000
 ONX  H26  CAH  CAG  108.97  3.000
 ONX  H25  CAH  CAG  109.91  3.000
 ONX  H26  CAH  CAY  108.38  3.000
 ONX  H25  CAH  CAY  109.81  3.000
 ONX  CAG  CAH  CAY  112.94  3.000
 ONX  H27  CAF  CAD  117.07  3.000
 ONX  H27  CAF  CAG  118.94  3.000
 ONX  CAD  CAF  CAG  123.99  3.000
 ONX  H29  CAB  CAD  106.82  3.000
 ONX  H29  CAB  NAC  107.68  3.000
 ONX  CAD  CAB  NAC  108.35  3.000
 ONX  H29  CAB  CAA  108.69  3.000
 ONX  NAC  CAB  CAA  111.17  3.000
 ONX  CAD  CAB  CAA  113.87  3.000
 ONX  H32  CAA  H31  107.39  3.000
 ONX  H32  CAA  H30  108.21  3.000
 ONX  H31  CAA  H30  107.35  3.000
 ONX  H32  CAA  CAB  111.68  3.000
 ONX  H31  CAA  CAB  110.07  3.000
 ONX  H30  CAA  CAB  111.93  3.000
 ONX  H33  CAG  CAF  118.99  3.000
 ONX  H33  CAG  CAH  116.06  3.000
 ONX  CAF  CAG  CAH  124.95  3.000
 ONX  C1   CBE  H36  109.39  3.000
 ONX  C1   CBE  H35  109.47  3.000
 ONX  H36  CBE  H35  106.04  3.000
 ONX  C1   CBE  CBD  112.68  3.000
 ONX  H36  CBE  CBD  109.38  3.000
 ONX  H35  CBE  CBD  109.67  3.000
 ONX  H39  CAK  H38  105.40  3.000
 ONX  H39  CAK  CAE  108.19  3.000
 ONX  H38  CAK  CAE  108.84  3.000
 ONX  H39  CAK  CAL  109.91  3.000
 ONX  H38  CAK  CAL  110.34  3.000
 ONX  CAE  CAK  CAL  113.79  3.000
 ONX  C6   CAR  H41  109.18  3.000
 ONX  C6   CAR  H40  109.34  3.000
 ONX  H41  CAR  H40  105.88  3.000
 ONX  C6   CAR  CAQ  113.90  3.000
 ONX  H41  CAR  CAQ  109.04  3.000
 ONX  H40  CAR  CAQ  109.20  3.000
 ONX  H43  NAC  CAE  118.42  3.000
 ONX  H43  NAC  CAB  116.90  3.000
 ONX  CAE  NAC  CAB  123.79  3.000
 ONX  H44  CAD  OAI  105.34  3.000
 ONX  H44  CAD  CAB  107.07  3.000
 ONX  OAI  CAD  CAB  111.26  3.000
 ONX  H44  CAD  CAF  108.76  3.000
 ONX  CAB  CAD  CAF  112.23  3.000
 ONX  OAI  CAD  CAF  111.79  3.000
 ONX  H45  OAI  CAD  108.90  3.000
 ONX  H42  C1   H37  105.86  3.000
 ONX  H42  C1   C2   109.35  3.000
 ONX  H37  C1   C2   109.14  3.000
 ONX  H42  C1   CBE  109.20  3.000
 ONX  H37  C1   CBE  109.13  3.000
 ONX  C2   C1   CBE  113.86  3.000
 ONX  H47  C2   H46  105.99  3.000
 ONX  H47  C2   C3   109.33  3.000
 ONX  H46  C2   C3   109.42  3.000
 ONX  H47  C2   C1   109.37  3.000
 ONX  H46  C2   C1   109.60  3.000
 ONX  C3   C2   C1   112.90  3.000
 ONX  H49  C3   H48  105.88  3.000
 ONX  H49  C3   C4   109.38  3.000
 ONX  H48  C3   C4   109.23  3.000
 ONX  H49  C3   C2   109.23  3.000
 ONX  H48  C3   C2   109.20  3.000
 ONX  C4   C3   C2   113.63  3.000
 ONX  H51  C4   H50  105.95  3.000
 ONX  H51  C4   C5   109.29  3.000
 ONX  H50  C4   C5   109.38  3.000
 ONX  H51  C4   C3   109.35  3.000
 ONX  H50  C4   C3   109.52  3.000
 ONX  C5   C4   C3   113.11  3.000
 ONX  C17  C5   H53  109.35  3.000
 ONX  C17  C5   H52  109.25  3.000
 ONX  H53  C5   H52  105.90  3.000
 ONX  C17  C5   C4   113.48  3.000
 ONX  H53  C5   C4   109.29  3.000
 ONX  H52  C5   C4   109.30  3.000
 ONX  H56  C6   H55  106.03  3.000
 ONX  H56  C6   C7   109.46  3.000
 ONX  H55  C6   C7   109.30  3.000
 ONX  H56  C6   CAR  109.53  3.000
 ONX  H55  C6   CAR  109.48  3.000
 ONX  C7   C6   CAR  112.81  3.000
 ONX  H58  C7   H57  105.90  3.000
 ONX  H58  C7   C8   109.23  3.000
 ONX  H57  C7   C8   109.34  3.000
 ONX  H58  C7   C6   109.15  3.000
 ONX  H57  C7   C6   109.21  3.000
 ONX  C8   C7   C6   113.72  3.000
 ONX  H60  C8   H59  106.00  3.000
 ONX  H60  C8   C9   109.41  3.000
 ONX  H59  C8   C9   109.30  3.000
 ONX  H60  C8   C7   109.45  3.000
 ONX  H59  C8   C7   109.46  3.000
 ONX  C9   C8   C7   112.99  3.000
 ONX  H62  C9   H61  105.92  3.000
 ONX  H62  C9   C10  109.27  3.000
 ONX  H61  C9   C10  109.34  3.000
 ONX  H62  C9   C8   109.24  3.000
 ONX  H61  C9   C8   109.21  3.000
 ONX  C10  C9   C8   113.57  3.000
 ONX  H64  C10  H63  105.98  3.000
 ONX  H64  C10  C11  109.37  3.000
 ONX  H63  C10  C11  109.30  3.000
 ONX  H64  C10  C9   109.39  3.000
 ONX  H63  C10  C9   109.43  3.000
 ONX  C11  C10  C9   113.12  3.000
 ONX  H66  C11  H65  105.93  3.000
 ONX  H66  C11  C12  109.30  3.000
 ONX  H65  C11  C12  109.35  3.000
 ONX  H66  C11  C10  109.30  3.000
 ONX  H65  C11  C10  109.22  3.000
 ONX  C12  C11  C10  113.46  3.000
 ONX  H68  C12  H67  105.96  3.000
 ONX  H68  C12  C13  109.34  3.000
 ONX  H67  C12  C13  109.29  3.000
 ONX  H68  C12  C11  109.35  3.000
 ONX  H67  C12  C11  109.41  3.000
 ONX  C13  C12  C11  113.22  3.000
 ONX  H70  C13  H69  105.95  3.000
 ONX  H70  C13  C14  109.33  3.000
 ONX  H69  C13  C14  109.37  3.000
 ONX  H70  C13  C12  109.33  3.000
 ONX  H69  C13  C12  109.24  3.000
 ONX  C14  C13  C12  113.36  3.000
 ONX  H72  C14  H71  105.93  3.000
 ONX  H72  C14  C15  109.27  3.000
 ONX  H71  C14  C15  109.22  3.000
 ONX  H72  C14  C13  109.37  3.000
 ONX  H71  C14  C13  109.42  3.000
 ONX  C15  C14  C13  113.36  3.000
 ONX  H74  C15  H73  105.99  3.000
 ONX  H74  C15  C16  109.57  3.000
 ONX  H73  C15  C16  109.67  3.000
 ONX  H74  C15  C14  109.27  3.000
 ONX  H73  C15  C14  109.23  3.000
 ONX  C16  C15  C14  112.87  3.000
 ONX  H77  C16  H76  107.48  3.000
 ONX  H77  C16  H75  107.68  3.000
 ONX  H76  C16  H75  107.57  3.000
 ONX  H77  C16  C15  111.16  3.000
 ONX  H76  C16  C15  111.09  3.000
 ONX  H75  C16  C15  111.67  3.000
 ONX  H34  C17  H28  105.97  3.000
 ONX  H34  C17  C18  109.54  3.000
 ONX  H28  C17  C18  109.61  3.000
 ONX  H34  C17  C5   109.26  3.000
 ONX  H28  C17  C5   109.37  3.000
 ONX  C18  C17  C5   112.86  3.000
 ONX  H79  C18  H78  107.70  3.000
 ONX  H79  C18  H54  107.66  3.000
 ONX  H78  C18  H54  107.46  3.000
 ONX  H79  C18  C17  111.63  3.000
 ONX  H78  C18  C17  111.13  3.000
 ONX  H54  C18  C17  111.07  3.000
 ONX  NAC  CAE  CAK  114.51  3.000
 ONX  CAK  CAE  OAJ  122.74  3.000
 ONX  NAC  CAE  OAJ  122.75  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
 ONX  CONST_01  CAB  NAC  CAE  OAJ     0.00   0.0  0
 ONX  CONST_02  CAK  CAE  NAC  CAB   180.00   0.0  0
 ONX  CONST_03  H43  NAC  CAE  OAJ   180.00   0.0  0
 ONX  Var_01    CAD  CAF  CAG  CAH   179.82   0.0  2
 ONX  Var_02    CBA  CBB  CBC  CBD  -179.89  30.0  3
 ONX  Var_03    C2   C1   CBE  CBD  -178.14  30.0  3
 ONX  Var_04    CAN  CAO  CAP  CAQ   179.39  30.0  3
 ONX  Var_05    C7   C6   CAR  CAQ  -178.72  30.0  3
 ONX  Var_06    C1   CBE  CBD  CBC   179.77  30.0  1
 ONX  Var_07    CAZ  CBA  CBB  CBC  -177.47  30.0  1
 ONX  Var_08    C6   CAR  CAQ  CAP   179.51  30.0  3
 ONX  Var_09    CAM  CAN  CAO  CAP  -177.85  30.0  1
 ONX  Var_10    CBE  CBD  CBC  CBB  -177.71  30.0  3
 ONX  Var_11    CAY  CAZ  CBA  CBB  -179.00  30.0  3
 ONX  Var_12    CAR  CAQ  CAP  CAO  -178.11  30.0  3
 ONX  Var_13    CAL  CAM  CAN  CAO   179.72  30.0  3
 ONX  Var_14    CAH  CAY  CAZ  CBA  -177.26  30.0  3
 ONX  Var_15    CAK  CAL  CAM  CAN  -178.19  30.0  1
 ONX  Var_16    CAG  CAH  CAY  CAZ  -179.96  30.0  3
 ONX  Var_17    CAE  CAK  CAL  CAM  -179.67  30.0  3
 ONX  Var_18    CAF  CAG  CAH  CAY   122.39  30.0  3
 ONX  Var_19    NAC  CAE  CAK  CAL   172.91  30.0  3
 ONX  Var_20    C3   C2   C1   CBE   179.74  30.0  3
 ONX  Var_21    C8   C7   C6   CAR   179.76  30.0  3
 ONX  Var_22    C4   C3   C2   C1   -178.58  30.0  3
 ONX  Var_23    C5   C4   C3   C2    179.85  30.0  3
 ONX  Var_24    C17  C5   C4   C3   -179.00  30.0  3
 ONX  Var_25    C18  C17  C5   C4   -179.99  30.0  3
 ONX  Var_26    C9   C8   C7   C6   -179.36  30.0  3
 ONX  Var_27    C10  C9   C8   C7    179.93  30.0  3
 ONX  Var_28    C11  C10  C9   C8   -179.84  30.0  3
 ONX  Var_29    C12  C11  C10  C9   -179.99  30.0  3
 ONX  Var_30    C13  C12  C11  C10   179.87  30.0  3
 ONX  Var_31    C14  C13  C12  C11  -179.97  30.0  3
 ONX  Var_32    C15  C14  C13  C12   179.73  30.0  3
 ONX  Var_33    C16  C15  C14  C13   179.93  30.0  3
 ONX  Var_34    H54  C18  C17  C5    -59.56  30.0  3
 ONX  Var_35    H75  C16  C15  C14   179.70  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
 ONX  chir_01  CAB  CAD  NAC  CAA  positiv
 ONX  chir_02  CAD  OAI  CAB  CAF  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
 ONX  plan-1  OAJ  0.020
 ONX  plan-1  CAB  0.020
 ONX  plan-1  CAK  0.020
 ONX  plan-1  NAC  0.020
 ONX  plan-1  H43  0.020
 ONX  plan-1  CAE  0.020
 ONX  plan-2  CAH  0.020
 ONX  plan-2  CAF  0.020
 ONX  plan-2  CAG  0.020
 ONX  plan-2  CAD  0.020
 ONX  plan-2  H27  0.020
 ONX  plan-2  H33  0.020

