# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:36:05 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxy-butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3
#
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
 22X  22X  (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxy-butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide  ligand  81  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_22X
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
 22X  C1    C   CT    0   0.193   2.1152   0.2747   1.1948
 22X  N1    N   NH1   0  -0.635   4.9200  -3.8356   0.6029
 22X  O1    O   OH1   0  -0.672   2.4041   0.3476   2.5752
 22X  CL1   CL  CL    0  -0.134   3.9131   2.1504  -3.3114
 22X  C2    C   CR6   0   0.086   3.1574   1.1167   0.4747
 22X  N2    N   NH1   0  -0.593  -2.6417   1.7011  -3.0238
 22X  O2    O   O     0  -0.540  -1.9572  -0.8707  -0.3794
 22X  C3    C   CR16  0  -0.291   4.1893   1.7566   1.1521
 22X  N3    N   NH1   0  -0.684  -3.3479   0.9137  -0.3274
 22X  O3    O   O     0  -0.514   4.3303  -5.9138  -0.0238
 22X  C4    C   CR16  0  -0.247   3.0858   1.2473  -0.9115
 22X  N4    N   NT    0  -0.483  -1.7152   0.6314   1.3070
 22X  C5    C   CR16  0  -0.245   5.1272   2.5123   0.4594
 22X  C6    C   CR6   0  -0.029   4.0282   2.0038  -1.5849
 22X  C7    C   CR16  0  -0.233   5.0595   2.6464  -0.9177
 22X  C8    C   CH2   0  -0.469   2.2212  -1.1829   0.7090
 22X  C9    C   CH2   0  -0.468   3.6036  -1.8012   0.8719
 22X  C10   C   CH2   0  -0.230   3.5965  -3.2650   0.4637
 22X  C11   C   C     0   0.520   5.1923  -5.1213   0.3386
 22X  C12   C   CH3   0  -0.776   6.6335  -5.5328   0.5102
 22X  C13   C   CH1   0  -0.119  -4.1574   0.5351  -1.4693
 22X  C14   C   CH2   0  -0.236  -4.0128   1.5709  -2.5819
 22X  C15   C   CH2   0  -0.409  -5.6274   0.3748  -1.0791
 22X  C16   C   CH1   0  -0.221  -5.9086  -0.6207   0.0431
 22X  C17   C   CH2   0  -0.411  -7.3922  -0.5927   0.4169
 22X  C18   C   CH2   0  -0.432  -7.7188  -1.5695   1.5419
 22X  C19   C   CH2   0  -0.429  -7.2852  -2.9872   1.1849
 22X  C20   C   CH2   0  -0.430  -5.4836  -2.0465  -0.3094
 22X  C21   C   CH2   0  -0.428  -5.8072  -3.0288   0.8129
 22X  C22   C   C     0   0.733  -2.3211   0.1712   0.1587
 22X  C23   C   CH2   0  -0.431  -0.8105   2.8894   1.0720
 22X  C24   C   CH2   0  -0.424   0.6002   2.3377   1.2690
 22X  C25   C   CH1   0  -0.245   0.7024   0.8512   0.9092
 22X  C26   C   CH2   0  -0.320  -0.4107   0.0747   1.6279
 22X  C27   C   CH2   0  -0.362  -1.8308   2.0050   1.7729
 22X  C28   C   CH3   0  -0.519  -2.4896   2.6829  -4.0779
 22X  HN1   H   HNH1  0   0.401   5.6732  -3.2239   0.8728
 22X  HO1   H   HOH1  0   0.454   1.9430  -0.3651   3.0288
 22X  HN2   H   HNH1  0   0.338  -2.0732   1.9815  -2.2342
 22X  H3    H   HCR6  0   0.258   4.2742   1.6715   2.2253
 22X  HN3   H   HNH1  0   0.390  -3.6532   1.7349   0.1668
 22X  H4    H   HCR6  0   0.271   2.2979   0.7656  -1.4763
 22X  H5    H   HCR6  0   0.265   5.9248   3.0033   1.0014
 22X  H7    H   HCR6  0   0.277   5.7904   3.2327  -1.4577
 22X  H8    H   HCH2  0   0.245   1.4994  -1.7927   1.2621
 22X  H8A   H   HCH2  0   0.239   1.9109  -1.2371  -0.3384
 22X  H9    H   HCH2  0   0.241   4.3344  -1.2593   0.2658
 22X  H9A   H   HCH2  0   0.236   3.9289  -1.7156   1.9122
 22X  H10   H   HCH2  0   0.230   3.2547  -3.3614  -0.5715
 22X  H10A  H   HCH2  0   0.232   2.8864  -3.8205   1.0828
 22X  H12   H   HCH3  0   0.263   6.6914  -6.3834   1.1887
 22X  H12A  H   HCH3  0   0.265   7.0343  -5.8563  -0.4507
 22X  H12B  H   HCH3  0   0.247   7.2699  -4.7383   0.8955
 22X  H13   H   HCH1  0   0.253  -3.7705  -0.4132  -1.8402
 22X  H14   H   HCH2  0   0.183  -4.4450   2.5291  -2.2427
 22X  H14A  H   HCH2  0   0.224  -4.6219   1.2470  -3.4318
 22X  H15   H   HCH2  0   0.218  -6.0252   1.3558  -0.7909
 22X  H15A  H   HCH2  0   0.221  -6.1835   0.0746  -1.9744
 22X  H16   H   HCH1  0   0.206  -5.3409  -0.3078   0.9296
 22X  H17   H   HCH2  0   0.221  -7.6817   0.4227   0.7038
 22X  H17A  H   HCH2  0   0.202  -7.9896  -0.8470  -0.4672
 22X  H18   H   HCH2  0   0.207  -7.2031  -1.2530   2.4553
 22X  H18A  H   HCH2  0   0.223  -8.7883  -1.5429   1.7654
 22X  H19   H   HCH2  0   0.223  -7.4880  -3.6683   2.0154
 22X  H19A  H   HCH2  0   0.206  -7.8812  -3.3445   0.3376
 22X  H20   H   HCH2  0   0.201  -6.0042  -2.3556  -1.2246
 22X  H20A  H   HCH2  0   0.234  -4.4149  -2.0838  -0.5308
 22X  H21   H   HCH2  0   0.206  -5.2051  -2.7777   1.6934
 22X  H21A  H   HCH2  0   0.223  -5.5180  -4.0412   0.5195
 22X  H23   H   HCH2  0   0.241  -0.8701   3.9079   1.4616
 22X  H23A  H   HCH2  0   0.221  -1.0507   2.9476   0.0049
 22X  H24   H   HCH2  0   0.244   1.3027   2.9209   0.6706
 22X  H24A  H   HCH2  0   0.223   0.8938   2.4729   2.3148
 22X  H25   H   HCH1  0   0.232   0.5200   0.7405  -0.1663
 22X  H26   H   HCH2  0   0.239  -0.2877   0.1481   2.7125
 22X  H26A  H   HCH2  0   0.268  -0.4022  -0.9804   1.3711
 22X  H27   H   HCH2  0   0.256  -2.8462   2.3852   1.6682
 22X  H27A  H   HCH2  0   0.256  -1.6377   2.0002   2.8493
 22X  H28   H   HCH3  0   0.221  -2.9990   2.3427  -4.9816
 22X  H28A  H   HCH3  0   0.192  -2.8924   3.6750  -3.8294
 22X  H28B  H   HCH3  0   0.231  -1.4342   2.8024  -4.3229

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
 22X  C1   O1    single    1.412  0.020  1.412
 22X  C1   C2    single    1.521  0.020  1.521
 22X  C1   C8    single    1.540  0.020  1.540
 22X  C1   C25   single    1.552  0.020  1.552
 22X  N1   C10   single    1.448  0.020  1.448
 22X  N1   C11   single    1.341  0.020  1.341
 22X  CL1  C6    single    1.737  0.020  1.737
 22X  C2   C3    aromatic  1.390  0.020  1.390
 22X  C2   C4    aromatic  1.394  0.020  1.394
 22X  N2   C14   single    1.446  0.020  1.446
 22X  N2   C28   single    1.448  0.020  1.448
 22X  O2   C22   double    1.228  0.020  1.228
 22X  C3   C5    aromatic  1.390  0.020  1.390
 22X  N3   C13   single    1.450  0.020  1.450
 22X  N3   C22   single    1.357  0.020  1.357
 22X  O3   C11   double    1.226  0.020  1.226
 22X  C4   C6    aromatic  1.383  0.020  1.383
 22X  N4   C22   single    1.377  0.020  1.377
 22X  N4   C26   single    1.454  0.020  1.454
 22X  N4   C27   single    1.455  0.020  1.455
 22X  C5   C7    aromatic  1.385  0.020  1.385
 22X  C6   C7    aromatic  1.386  0.020  1.386
 22X  C8   C9    single    1.523  0.020  1.523
 22X  C9   C10   single    1.520  0.020  1.520
 22X  C11  C12   single    1.509  0.020  1.509
 22X  C13  C14   single    1.527  0.020  1.527
 22X  C13  C15   single    1.529  0.020  1.529
 22X  C15  C16   single    1.526  0.020  1.526
 22X  C16  C17   single    1.530  0.020  1.530
 22X  C16  C20   single    1.529  0.020  1.529
 22X  C17  C18   single    1.525  0.020  1.525
 22X  C18  C19   single    1.525  0.020  1.525
 22X  C19  C21   single    1.525  0.020  1.525
 22X  C20  C21   single    1.526  0.020  1.526
 22X  C23  C24   single    1.528  0.020  1.528
 22X  C23  C27   single    1.521  0.020  1.521
 22X  C24  C25   single    1.533  0.020  1.533
 22X  C25  C26   single    1.536  0.020  1.536
 22X  N1   HN1   single    0.860  0.020  1.020
 22X  O1   HO1   single    0.850  0.020  0.980
 22X  N2   HN2   single    0.890  0.020  1.040
 22X  C3   H3    single    0.930  0.020  1.080
 22X  N3   HN3   single    0.860  0.020  1.020
 22X  C4   H4    single    0.930  0.020  1.080
 22X  C5   H5    single    0.930  0.020  1.080
 22X  C7   H7    single    0.930  0.020  1.080
 22X  C8   H8    single    0.970  0.020  1.090
 22X  C8   H8A   single    0.970  0.020  1.090
 22X  C9   H9    single    0.970  0.020  1.090
 22X  C9   H9A   single    0.970  0.020  1.090
 22X  C10  H10   single    0.970  0.020  1.090
 22X  C10  H10A  single    0.970  0.020  1.090
 22X  C12  H12   single    0.970  0.020  1.090
 22X  C12  H12A  single    0.970  0.020  1.090
 22X  C12  H12B  single    0.970  0.020  1.090
 22X  C13  H13   single    0.970  0.020  1.090
 22X  C14  H14   single    0.970  0.020  1.090
 22X  C14  H14A  single    0.970  0.020  1.090
 22X  C15  H15   single    0.970  0.020  1.090
 22X  C15  H15A  single    0.970  0.020  1.090
 22X  C16  H16   single    0.970  0.020  1.090
 22X  C17  H17   single    0.970  0.020  1.090
 22X  C17  H17A  single    0.970  0.020  1.090
 22X  C18  H18   single    0.970  0.020  1.090
 22X  C18  H18A  single    0.970  0.020  1.090
 22X  C19  H19   single    0.970  0.020  1.090
 22X  C19  H19A  single    0.970  0.020  1.090
 22X  C20  H20   single    0.970  0.020  1.090
 22X  C20  H20A  single    0.970  0.020  1.090
 22X  C21  H21   single    0.970  0.020  1.090
 22X  C21  H21A  single    0.970  0.020  1.090
 22X  C23  H23   single    0.970  0.020  1.090
 22X  C23  H23A  single    0.970  0.020  1.090
 22X  C24  H24   single    0.970  0.020  1.090
 22X  C24  H24A  single    0.970  0.020  1.090
 22X  C25  H25   single    0.970  0.020  1.090
 22X  C26  H26   single    0.970  0.020  1.090
 22X  C26  H26A  single    0.970  0.020  1.090
 22X  C27  H27   single    0.970  0.020  1.090
 22X  C27  H27A  single    0.970  0.020  1.090
 22X  C28  H28   single    0.970  0.020  1.090
 22X  C28  H28A  single    0.970  0.020  1.090
 22X  C28  H28B  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
 22X  C25   C1   C8    110.86  3.000
 22X  C25   C1   C2    109.32  3.000
 22X  C8    C1   C2    109.11  3.000
 22X  C25   C1   O1    110.29  3.000
 22X  C8    C1   O1    110.07  3.000
 22X  C2    C1   O1    107.10  3.000
 22X  HN1   N1   C11   118.91  3.000
 22X  HN1   N1   C10   118.04  3.000
 22X  C11   N1   C10   123.00  3.000
 22X  HO1   O1   C1    108.93  3.000
 22X  C4    C2   C3    118.65  3.000
 22X  C4    C2   C1    119.17  3.000
 22X  C3    C2   C1    122.18  3.000
 22X  HN2   N2   C28   108.71  3.000
 22X  HN2   N2   C14   108.59  3.000
 22X  C28   N2   C14   112.51  3.000
 22X  H3    C3   C5    119.03  3.000
 22X  H3    C3   C2    120.41  3.000
 22X  C5    C3   C2    120.56  3.000
 22X  HN3   N3   C22   120.02  3.000
 22X  HN3   N3   C13   115.50  3.000
 22X  C22   N3   C13   124.17  3.000
 22X  H4    C4   C6    119.03  3.000
 22X  H4    C4   C2    120.96  3.000
 22X  C6    C4   C2    120.01  3.000
 22X  C27   N4   C26   111.22  3.000
 22X  C27   N4   C22   123.18  3.000
 22X  C26   N4   C22   116.79  3.000
 22X  H5    C5   C7    119.35  3.000
 22X  H5    C5   C3    119.64  3.000
 22X  C7    C5   C3    121.02  3.000
 22X  C7    C6   C4    121.74  3.000
 22X  C7    C6   CL1   119.26  3.000
 22X  C4    C6   CL1   119.01  3.000
 22X  H7    C7   C6    120.92  3.000
 22X  H7    C7   C5    121.05  3.000
 22X  C6    C7   C5    118.03  3.000
 22X  H8A   C8   H8    105.62  3.000
 22X  H8A   C8   C9    109.87  3.000
 22X  H8    C8   C9    108.55  3.000
 22X  H8A   C8   C1    109.24  3.000
 22X  H8    C8   C1    108.81  3.000
 22X  C9    C8   C1    114.39  3.000
 22X  H9A   C9   H9    106.85  3.000
 22X  H9A   C9   C10   109.42  3.000
 22X  H9    C9   C10   109.37  3.000
 22X  H9A   C9   C8    109.88  3.000
 22X  H9    C9   C8    110.26  3.000
 22X  C10   C9   C8    110.98  3.000
 22X  H10A  C10  H10   106.74  3.000
 22X  H10A  C10  C9    109.89  3.000
 22X  H10   C10  C9    109.90  3.000
 22X  H10A  C10  N1    109.81  3.000
 22X  H10   C10  N1    109.99  3.000
 22X  C9    C10  N1    110.45  3.000
 22X  C12   C11  O3    121.94  3.000
 22X  C12   C11  N1    115.67  3.000
 22X  O3    C11  N1    122.38  3.000
 22X  H12B  C12  H12A  108.29  3.000
 22X  H12B  C12  H12   108.56  3.000
 22X  H12A  C12  H12   107.32  3.000
 22X  H12B  C12  C11   113.56  3.000
 22X  H12A  C12  C11   109.38  3.000
 22X  H12   C12  C11   109.54  3.000
 22X  H13   C13  C15   109.70  3.000
 22X  H13   C13  C14   107.98  3.000
 22X  C15   C13  C14   110.36  3.000
 22X  H13   C13  N3    107.29  3.000
 22X  C15   C13  N3    111.29  3.000
 22X  C14   C13  N3    110.11  3.000
 22X  H14A  C14  H14   106.11  3.000
 22X  H14A  C14  C13   108.20  3.000
 22X  H14   C14  C13   109.13  3.000
 22X  H14A  C14  N2    108.47  3.000
 22X  H14   C14  N2    112.74  3.000
 22X  C13   C14  N2    111.93  3.000
 22X  H15A  C15  H15   105.99  3.000
 22X  H15A  C15  C16   109.18  3.000
 22X  H15   C15  C16   108.86  3.000
 22X  H15A  C15  C13   107.94  3.000
 22X  H15   C15  C13   108.78  3.000
 22X  C16   C15  C13   115.66  3.000
 22X  H16   C16  C20   107.94  3.000
 22X  H16   C16  C17   107.38  3.000
 22X  C20   C16  C17   110.05  3.000
 22X  H16   C16  C15   108.21  3.000
 22X  C20   C16  C15   112.80  3.000
 22X  C17   C16  C15   110.26  3.000
 22X  H17A  C17  H17   106.41  3.000
 22X  H17A  C17  C18   109.23  3.000
 22X  H17   C17  C18   110.14  3.000
 22X  H17A  C17  C16   109.08  3.000
 22X  H17   C17  C16   109.73  3.000
 22X  C18   C17  C16   112.09  3.000
 22X  H18A  C18  H18   106.44  3.000
 22X  H18A  C18  C19   110.41  3.000
 22X  H18   C18  C19   109.26  3.000
 22X  H18A  C18  C17   110.17  3.000
 22X  H18   C18  C17   109.22  3.000
 22X  C19   C18  C17   111.21  3.000
 22X  H19A  C19  H19   106.46  3.000
 22X  H19A  C19  C21   109.25  3.000
 22X  H19   C19  C21   110.38  3.000
 22X  H19A  C19  C18   109.24  3.000
 22X  H19   C19  C18   110.41  3.000
 22X  C21   C19  C18   110.99  3.000
 22X  H20A  C20  H20   106.59  3.000
 22X  H20A  C20  C21   109.55  3.000
 22X  H20   C20  C21   109.36  3.000
 22X  H20A  C20  C16   110.52  3.000
 22X  H20   C20  C16   108.85  3.000
 22X  C21   C20  C16   111.82  3.000
 22X  H21A  C21  H21   106.42  3.000
 22X  H21A  C21  C20   110.04  3.000
 22X  H21   C21  C20   109.08  3.000
 22X  H21A  C21  C19   110.32  3.000
 22X  H21   C21  C19   109.29  3.000
 22X  C20   C21  C19   111.55  3.000
 22X  N4    C22  N3    116.66  3.000
 22X  N4    C22  O2    121.23  3.000
 22X  N3    C22  O2    122.11  3.000
 22X  H23A  C23  H23   106.62  3.000
 22X  H23A  C23  C27   109.43  3.000
 22X  H23   C23  C27   109.95  3.000
 22X  H23A  C23  C24   110.33  3.000
 22X  H23   C23  C24   109.95  3.000
 22X  C27   C23  C24   110.48  3.000
 22X  H24A  C24  H24   106.56  3.000
 22X  H24A  C24  C25   109.04  3.000
 22X  H24   C24  C25   110.27  3.000
 22X  H24A  C24  C23   109.05  3.000
 22X  H24   C24  C23   109.31  3.000
 22X  C25   C24  C23   112.43  3.000
 22X  H25   C25  C26   106.70  3.000
 22X  H25   C25  C24   108.48  3.000
 22X  C26   C25  C24   109.40  3.000
 22X  H25   C25  C1    107.12  3.000
 22X  C26   C25  C1    112.69  3.000
 22X  C24   C25  C1    112.19  3.000
 22X  H26A  C26  H26   107.38  3.000
 22X  H26A  C26  C25   112.02  3.000
 22X  H26   C26  C25   110.40  3.000
 22X  H26A  C26  N4    109.07  3.000
 22X  H26   C26  N4    107.09  3.000
 22X  C25   C26  N4    110.69  3.000
 22X  H27A  C27  H27   105.11  3.000
 22X  H27A  C27  C23   109.73  3.000
 22X  H27   C27  C23   112.21  3.000
 22X  H27A  C27  N4    107.28  3.000
 22X  H27   C27  N4    111.89  3.000
 22X  C23   C27  N4    110.37  3.000
 22X  H28B  C28  H28A  107.85  3.000
 22X  H28B  C28  H28   107.45  3.000
 22X  H28A  C28  H28   107.30  3.000
 22X  H28B  C28  N2    109.85  3.000
 22X  H28A  C28  N2    114.13  3.000
 22X  H28   C28  N2    110.01  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
 22X  CONST_01  C7   C5   C3   C2      0.00   0.0  0
 22X  CONST_02  C7   C6   C4   C2      0.00   0.0  0
 22X  CONST_03  C6   C4   C2   C3      0.00   0.0  0
 22X  CONST_04  C6   C7   C5   C3      0.00   0.0  0
 22X  CONST_05  C5   C3   C2   C4      0.00   0.0  0
 22X  CONST_06  C5   C7   C6   C4      0.00   0.0  0
 22X  CONST_07  C5   C3   C2   C1    180.00   0.0  0
 22X  CONST_08  C6   C4   C2   C1    180.00   0.0  0
 22X  CONST_09  C2   C4   C6   CL1   180.00   0.0  0
 22X  CONST_10  C5   C7   C6   CL1   180.00   0.0  0
 22X  CONST_11  H5   C5   C3   C2    180.00   0.0  0
 22X  CONST_12  H4   C4   C2   C3    180.00   0.0  0
 22X  CONST_13  H7   C7   C5   C3    180.00   0.0  0
 22X  CONST_14  H3   C3   C2   C4    180.00   0.0  0
 22X  CONST_19  C13  N3   C22  N4    180.00   0.0  0
 22X  CONST_20  HN3  N3   C22  N4      0.00   0.0  0
 22X  CONST_21  C13  N3   C22  O2      0.00   0.0  0
 22X  CONST_22  C10  N1   C11  O3      0.00   0.0  0
 22X  CONST_23  C12  C11  N1   C10   180.00   0.0  0
 22X  CONST_24  HN1  N1   C11  O3    180.00   0.0  0
 22X  Var_01    C24  C23  C27  N4    -55.71  30.0  1
 22X  Var_02    C19  C18  C17  C16   -55.77  30.0  1
 22X  Var_03    C19  C21  C20  C16    55.61  30.0  1
 22X  Var_04    C21  C19  C18  C17    54.97  30.0  1
 22X  Var_05    C20  C21  C19  C18   -55.05  30.0  1
 22X  Var_06    C26  N4   C27  C23    62.51  30.0  1
 22X  Var_07    C27  C23  C24  C25    51.04  30.0  1
 22X  Var_08    C27  N4   C26  C25   -62.86  30.0  1
 22X  Var_09    C10  C9   C8   C1    175.91  30.0  3
 22X  Var_10    C8   C9   C10  N1    179.10  30.0  1
 22X  Var_11    C11  N1   C10  C9    178.49  30.0  1
 22X  Var_12    C28  N2   C14  C13  -179.88  30.0  2
 22X  Var_13    H12  C12  C11  N1    125.38  30.0  3
 22X  Var_14    H28  C28  N2   C14   -66.33  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
 22X  chir_01  C1   C2   C8   C25  positiv
 22X  chir_02  C13  N3   C14  C15  positiv
 22X  chir_03  C16  C15  C17  C20  negativ
 22X  chir_04  C25  C1   C24  C26  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
 22X  plan-1  C1   0.020
 22X  plan-1  CL1  0.020
 22X  plan-1  C2   0.020
 22X  plan-1  C3   0.020
 22X  plan-1  C4   0.020
 22X  plan-1  C5   0.020
 22X  plan-1  C6   0.020
 22X  plan-1  C7   0.020
 22X  plan-1  H3   0.020
 22X  plan-1  H4   0.020
 22X  plan-1  H5   0.020
 22X  plan-1  H7   0.020
 22X  plan-2  N1   0.020
 22X  plan-2  O3   0.020
 22X  plan-2  C10  0.020
 22X  plan-2  C11  0.020
 22X  plan-2  C12  0.020
 22X  plan-2  HN1  0.020
 22X  plan-3  O2   0.020
 22X  plan-3  N3   0.020
 22X  plan-3  N4   0.020
 22X  plan-3  C13  0.020
 22X  plan-3  C22  0.020
 22X  plan-3  C26  0.020
 22X  plan-3  C27  0.020
 22X  plan-3  HN3  0.020

