# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 04:11:32 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O
#
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
 AKN  AKN  (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide  ligand  83  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AKN
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
 AKN  C1   C  CH1   0   0.220   3.9078  -0.8011   1.4570
 AKN  C3   C  CH1   0  -0.011   4.7275   0.4814   1.6138
 AKN  C4   C  CH1   0  -0.013   5.5323   0.7458   0.3430
 AKN  C5   C  CH1   0   0.041   6.3653  -0.4818  -0.0115
 AKN  C7   C  CH1   0   0.009   5.4425  -1.6942  -0.1228
 AKN  C9   C  CH2   0  -0.304   6.1654  -2.9996  -0.3988
 AKN  O6   O  OH1   0  -0.674   7.0288  -0.3195  -1.2415
 AKN  O2   O  O2    0  -0.523   2.9210  -0.5698   0.4962
 AKN  O8   O  O2    0  -0.494   4.7333  -1.8622   1.0959
 AKN  N10  N  NH2   0  -0.792   5.2016  -4.0535  -0.6802
 AKN  C11  C  CH1   0  -0.055  -1.1489  -1.3061  -0.2289
 AKN  N12  N  NH1   0  -0.663  -2.5754  -1.5151  -0.0667
 AKN  C13  C  CH2   0  -0.475  -0.3043  -2.4718   0.2697
 AKN  C14  C  CH1   0  -0.095   1.1819  -2.2101   0.0408
 AKN  N15  N  NH2   0  -0.827   1.9440  -3.3342   0.5560
 AKN  C16  C  CH1   0   0.060   1.5821  -0.9261   0.7650
 AKN  C17  C  CH1   0   0.019   0.7250   0.2619   0.3308
 AKN  O18  O  OH1   0  -0.683   1.1347   1.3746   1.0934
 AKN  C19  C  CH1   0   0.007  -0.7570  -0.0479   0.5385
 AKN  O20  O  O2    0  -0.513  -1.5844   0.9958   0.0792
 AKN  C21  C  CH1   0   0.234  -1.9466   2.0096   0.9635
 AKN  C22  C  CH1   0   0.024  -3.4326   2.3139   0.7860
 AKN  O23  O  OH1   0  -0.660  -4.2080   1.1469   0.9495
 AKN  C24  C  CH1   0  -0.153  -3.7275   2.9280  -0.5865
 AKN  N25  N  NH2   0  -0.784  -5.1115   3.3297  -0.7520
 AKN  C26  C  CH1   0   0.046  -2.7968   4.1223  -0.8190
 AKN  O27  O  OH1   0  -0.665  -2.9562   4.5639  -2.1453
 AKN  C28  C  CH1   0  -0.026  -1.3424   3.7105  -0.5667
 AKN  O29  O  O2    0  -0.505  -1.1983   3.1659   0.7384
 AKN  C30  C  CH2   0  -0.163  -0.3500   4.8475  -0.6559
 AKN  O31  O  OH1   0  -0.667   0.9419   4.2893  -0.5515
 AKN  O32  O  OH1   0  -0.691   3.9302   1.5776   1.9789
 AKN  O33  O  OH1   0  -0.677   6.4173   1.8313   0.5057
 AKN  N37  N  NH2   0  -0.800  -6.8506  -4.2030   2.0071
 AKN  C35  C  C     0   0.512  -3.2897  -2.3323  -0.8516
 AKN  O36  O  O     0  -0.496  -2.8051  -3.0825  -1.6880
 AKN  C37  C  CH1   0  -0.081  -4.7977  -2.3195  -0.5980
 AKN  C38  C  CH2   0  -0.461  -5.1249  -3.2890   0.5389
 AKN  C39  C  CH2   0  -0.271  -6.6005  -3.2808   0.9100
 AKN  O40  O  OH1   0  -0.658  -5.4900  -2.6144  -1.7805
 AKN  H1   H  HCH1  0   0.248   3.4565  -1.0812   2.4163
 AKN  H2   H  HCH1  0   0.235   5.4358   0.3185   2.4346
 AKN  H3   H  HCH1  0   0.210   4.8372   0.9367  -0.4895
 AKN  H4   H  HCH1  0   0.205   7.0839  -0.6631   0.8047
 AKN  H5   H  HCH1  0   0.220   4.7392  -1.5130  -0.9488
 AKN  H6   H  HCH2  0   0.216   6.8869  -2.8378  -1.2073
 AKN  H7   H  HCH2  0   0.224   6.7438  -3.2791   0.4861
 AKN  H8   H  HOH1  0   0.453   7.5541   0.4862  -1.1947
 AKN  H9   H  HNH2  0   0.342   4.8065  -3.9103  -1.6012
 AKN  H10  H  HNH2  0   0.353   5.6788  -4.9447  -0.7217
 AKN  H13  H  HNH1  0   0.401  -3.0875  -0.7900   0.4191
 AKN  H14  H  HCH2  0   0.234  -0.4880  -2.6331   1.3369
 AKN  H15  H  HCH2  0   0.263  -0.5955  -3.3864  -0.2487
 AKN  H16  H  HCH1  0   0.209   1.3358  -2.0444  -1.0387
 AKN  H17  H  HNH2  0   0.343   1.6101  -4.1845   0.1188
 AKN  H18  H  HNH2  0   0.362   2.9237  -3.2670   0.3016
 AKN  H20  H  HCH1  0   0.228   1.4450  -1.0908   1.8445
 AKN  H21  H  HCH1  0   0.227   0.8923   0.4407  -0.7417
 AKN  H22  H  HOH1  0   0.460   0.8050   2.1920   0.6969
 AKN  H23  H  HCH1  0   0.241  -0.9320  -0.2196   1.6118
 AKN  H24  H  HCH1  0   0.249  -1.7428   1.7136   2.0000
 AKN  H25  H  HCH1  0   0.231  -3.6964   3.0605   1.5479
 AKN  H26  H  HOH1  0   0.464  -4.4008   1.0325   1.8849
 AKN  H27  H  HCH1  0   0.239  -3.5084   2.1760  -1.3549
 AKN  H28  H  HNH2  0   0.347  -5.7095   2.5287  -0.5934
 AKN  H29  H  HNH2  0   0.335  -5.3585   4.0025  -0.0340
 AKN  H31  H  HCH1  0   0.216  -3.0679   4.9136  -0.1029
 AKN  H32  H  HOH1  0   0.456  -2.8081   5.5123  -2.1808
 AKN  H33  H  HCH1  0   0.228  -1.0703   2.9635  -1.3250
 AKN  H34  H  HCH2  0   0.203  -0.4808   5.3692  -1.6106
 AKN  H35  H  HCH2  0   0.208  -0.5477   5.5722   0.1441
 AKN  H36  H  HOH1  0   0.461   1.5771   5.0012  -0.4340
 AKN  H37  H  HOH1  0   0.446   3.0914   1.5398   1.4907
 AKN  H38  H  HOH1  0   0.454   5.8943   2.6321   0.6123
 AKN  H39  H  HNH2  0   0.338  -6.3968  -3.8584   2.8445
 AKN  H40  H  HNH2  0   0.347  -7.8399  -4.2127   2.2194
 AKN  H42  H  HCH1  0   0.241  -5.1106  -1.3117  -0.3028
 AKN  H43  H  HCH2  0   0.234  -4.8194  -4.3029   0.2599
 AKN  H44  H  HCH2  0   0.233  -4.5319  -3.0130   1.4169
 AKN  H45  H  HCH2  0   0.221  -7.1928  -3.6029   0.0517
 AKN  H46  H  HCH2  0   0.190  -6.9037  -2.2455   1.1268
 AKN  H47  H  HOH1  0   0.442  -5.0924  -3.4044  -2.1664
 AKN  H12  H  HCH1  0   0.252  -0.9336  -1.1473  -1.2937

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
 AKN  O6   C5   single  1.407  0.020  1.407
 AKN  C9   C7   single  1.517  0.020  1.517
 AKN  C9   N10  single  1.456  0.020  1.456
 AKN  C5   C7   single  1.528  0.020  1.528
 AKN  C5   C4   single  1.525  0.020  1.525
 AKN  O33  C4   single  1.410  0.020  1.410
 AKN  C7   O8   single  1.420  0.020  1.420
 AKN  N15  C14  single  1.453  0.020  1.453
 AKN  C4   C3   single  1.527  0.020  1.527
 AKN  C14  C13  single  1.526  0.020  1.526
 AKN  C14  C16  single  1.528  0.020  1.528
 AKN  O8   C1   single  1.392  0.020  1.392
 AKN  O2   C1   single  1.397  0.020  1.397
 AKN  O2   C16  single  1.411  0.020  1.411
 AKN  C3   C1   single  1.530  0.020  1.530
 AKN  C3   O32  single  1.404  0.020  1.404
 AKN  C13  C11  single  1.523  0.020  1.523
 AKN  C16  C17  single  1.528  0.020  1.528
 AKN  O36  C35  double  1.224  0.020  1.224
 AKN  C11  N12  single  1.451  0.020  1.451
 AKN  C11  C19  single  1.525  0.020  1.525
 AKN  C35  N12  single  1.339  0.020  1.339
 AKN  C35  C37  single  1.529  0.020  1.529
 AKN  C17  C19  single  1.528  0.020  1.528
 AKN  C17  O18  single  1.410  0.020  1.410
 AKN  C37  O40  single  1.402  0.020  1.402
 AKN  C37  C38  single  1.530  0.020  1.530
 AKN  C19  O20  single  1.409  0.020  1.409
 AKN  C38  C39  single  1.522  0.020  1.522
 AKN  C39  N37  single  1.455  0.020  1.455
 AKN  O20  C21  single  1.393  0.020  1.393
 AKN  O23  C22  single  1.411  0.020  1.411
 AKN  C21  C22  single  1.527  0.020  1.527
 AKN  C21  O29  single  1.396  0.020  1.396
 AKN  C22  C24  single  1.532  0.020  1.532
 AKN  O29  C28  single  1.421  0.020  1.421
 AKN  C24  N25  single  1.451  0.020  1.451
 AKN  C24  C26  single  1.532  0.020  1.532
 AKN  C28  C26  single  1.532  0.020  1.532
 AKN  C28  C30  single  1.512  0.020  1.512
 AKN  C26  O27  single  1.407  0.020  1.407
 AKN  C30  O31  single  1.411  0.020  1.411
 AKN  C1   H1   single  0.970  0.020  1.090
 AKN  C3   H2   single  0.970  0.020  1.090
 AKN  C4   H3   single  0.970  0.020  1.090
 AKN  C5   H4   single  0.970  0.020  1.090
 AKN  C7   H5   single  0.970  0.020  1.090
 AKN  C9   H6   single  0.970  0.020  1.090
 AKN  C9   H7   single  0.970  0.020  1.090
 AKN  O6   H8   single  0.850  0.020  0.980
 AKN  N10  H9   single  0.890  0.020  1.040
 AKN  N10  H10  single  0.890  0.020  1.040
 AKN  C11  H12  single  0.970  0.020  1.090
 AKN  N12  H13  single  0.890  0.020  1.040
 AKN  C13  H14  single  0.970  0.020  1.090
 AKN  C13  H15  single  0.970  0.020  1.090
 AKN  C14  H16  single  0.970  0.020  1.090
 AKN  N15  H17  single  0.890  0.020  1.040
 AKN  N15  H18  single  0.890  0.020  1.040
 AKN  C16  H20  single  0.970  0.020  1.090
 AKN  C17  H21  single  0.970  0.020  1.090
 AKN  O18  H22  single  0.850  0.020  0.980
 AKN  C19  H23  single  0.970  0.020  1.090
 AKN  C21  H24  single  0.970  0.020  1.090
 AKN  C22  H25  single  0.970  0.020  1.090
 AKN  O23  H26  single  0.850  0.020  0.980
 AKN  C24  H27  single  0.970  0.020  1.090
 AKN  N25  H28  single  0.890  0.020  1.040
 AKN  N25  H29  single  0.890  0.020  1.040
 AKN  C26  H31  single  0.970  0.020  1.090
 AKN  O27  H32  single  0.850  0.020  0.980
 AKN  C28  H33  single  0.970  0.020  1.090
 AKN  C30  H34  single  0.970  0.020  1.090
 AKN  C30  H35  single  0.970  0.020  1.090
 AKN  O31  H36  single  0.850  0.020  0.980
 AKN  O32  H37  single  0.850  0.020  0.980
 AKN  O33  H38  single  0.850  0.020  0.980
 AKN  N37  H39  single  0.890  0.020  1.040
 AKN  N37  H40  single  0.890  0.020  1.040
 AKN  C37  H42  single  0.970  0.020  1.090
 AKN  C38  H43  single  0.970  0.020  1.090
 AKN  C38  H44  single  0.970  0.020  1.090
 AKN  C39  H45  single  0.970  0.020  1.090
 AKN  C39  H46  single  0.970  0.020  1.090
 AKN  O40  H47  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
 AKN  H1   C1   O8   106.04  3.000
 AKN  H1   C1   O2   110.69  3.000
 AKN  O8   C1   O2   111.51  3.000
 AKN  H1   C1   C3   110.18  3.000
 AKN  O2   C1   C3   108.07  3.000
 AKN  O8   C1   C3   110.36  3.000
 AKN  H2   C3   O32  106.76  3.000
 AKN  H2   C3   C4   107.95  3.000
 AKN  O32  C3   C4   112.37  3.000
 AKN  H2   C3   C1   107.35  3.000
 AKN  O32  C3   C1   112.14  3.000
 AKN  C4   C3   C1   110.01  3.000
 AKN  H3   C4   O33  110.49  3.000
 AKN  H3   C4   C5   107.97  3.000
 AKN  O33  C4   C5   107.67  3.000
 AKN  H3   C4   C3   109.06  3.000
 AKN  O33  C4   C3   111.60  3.000
 AKN  C5   C4   C3   109.99  3.000
 AKN  H4   C5   O6   111.03  3.000
 AKN  H4   C5   C7   108.49  3.000
 AKN  O6   C5   C7   108.23  3.000
 AKN  H4   C5   C4   108.43  3.000
 AKN  C7   C5   C4   109.01  3.000
 AKN  O6   C5   C4   111.58  3.000
 AKN  H5   C7   O8   110.16  3.000
 AKN  H5   C7   C9   108.04  3.000
 AKN  O8   C7   C9   106.99  3.000
 AKN  H5   C7   C5   108.07  3.000
 AKN  O8   C7   C5   109.46  3.000
 AKN  C9   C7   C5   114.09  3.000
 AKN  H7   C9   H6   106.65  3.000
 AKN  H7   C9   N10  108.76  3.000
 AKN  H6   C9   N10  113.60  3.000
 AKN  H7   C9   C7   108.95  3.000
 AKN  H6   C9   C7   108.72  3.000
 AKN  N10  C9   C7   110.03  3.000
 AKN  H8   O6   C5   108.14  3.000
 AKN  C16  O2   C1   119.83  3.000
 AKN  C7   O8   C1   115.38  3.000
 AKN  H10  N10  H9   105.74  3.000
 AKN  H10  N10  C9   109.48  3.000
 AKN  H9   N10  C9   109.38  3.000
 AKN  H12  C11  C19  108.57  3.000
 AKN  H12  C11  C13  108.63  3.000
 AKN  C19  C11  C13  108.91  3.000
 AKN  H12  C11  N12  108.79  3.000
 AKN  C19  C11  N12  108.38  3.000
 AKN  C13  C11  N12  113.47  3.000
 AKN  H13  N12  C35  116.65  3.000
 AKN  H13  N12  C11  116.62  3.000
 AKN  C35  N12  C11  123.14  3.000
 AKN  H15  C13  H14  107.15  3.000
 AKN  H15  C13  C14  109.41  3.000
 AKN  H14  C13  C14  109.57  3.000
 AKN  H15  C13  C11  109.75  3.000
 AKN  H14  C13  C11  109.80  3.000
 AKN  C14  C13  C11  111.07  3.000
 AKN  H16  C14  C16  107.53  3.000
 AKN  H16  C14  N15  112.97  3.000
 AKN  C16  C14  N15  110.18  3.000
 AKN  H16  C14  C13  107.96  3.000
 AKN  C16  C14  C13  109.15  3.000
 AKN  N15  C14  C13  108.96  3.000
 AKN  H18  N15  H17  105.41  3.000
 AKN  H18  N15  C14  111.50  3.000
 AKN  H17  N15  C14  108.88  3.000
 AKN  H20  C16  C17  108.98  3.000
 AKN  H20  C16  C14  107.85  3.000
 AKN  C17  C16  C14  111.83  3.000
 AKN  H20  C16  O2   110.05  3.000
 AKN  C17  C16  O2   106.37  3.000
 AKN  C14  C16  O2   111.74  3.000
 AKN  H21  C17  C19  108.24  3.000
 AKN  H21  C17  O18  110.79  3.000
 AKN  C19  C17  O18  111.61  3.000
 AKN  H21  C17  C16  108.55  3.000
 AKN  O18  C17  C16  107.27  3.000
 AKN  C19  C17  C16  110.35  3.000
 AKN  H22  O18  C17  110.27  3.000
 AKN  H23  C19  O20  109.88  3.000
 AKN  H23  C19  C17  108.56  3.000
 AKN  O20  C19  C17  112.03  3.000
 AKN  H23  C19  C11  108.73  3.000
 AKN  O20  C19  C11  107.23  3.000
 AKN  C17  C19  C11  110.37  3.000
 AKN  C21  O20  C19  119.00  3.000
 AKN  H24  C21  O29  106.04  3.000
 AKN  H24  C21  C22  110.14  3.000
 AKN  O29  C21  C22  109.75  3.000
 AKN  H24  C21  O20  110.80  3.000
 AKN  O29  C21  O20  111.17  3.000
 AKN  C22  C21  O20  108.92  3.000
 AKN  H25  C22  C24  107.61  3.000
 AKN  H25  C22  O23  110.47  3.000
 AKN  C24  C22  O23  109.24  3.000
 AKN  H25  C22  C21  106.76  3.000
 AKN  C24  C22  C21  111.79  3.000
 AKN  O23  C22  C21  110.89  3.000
 AKN  H26  O23  C22  108.74  3.000
 AKN  H27  C24  C26  107.86  3.000
 AKN  H27  C24  N25  107.48  3.000
 AKN  C26  C24  N25  110.27  3.000
 AKN  H27  C24  C22  108.31  3.000
 AKN  C26  C24  C22  109.36  3.000
 AKN  N25  C24  C22  113.38  3.000
 AKN  H29  N25  H28  105.67  3.000
 AKN  H29  N25  C24  109.58  3.000
 AKN  H28  N25  C24  109.07  3.000
 AKN  H31  C26  C28  108.65  3.000
 AKN  H31  C26  O27  111.07  3.000
 AKN  C28  C26  O27  110.31  3.000
 AKN  H31  C26  C24  108.18  3.000
 AKN  O27  C26  C24  108.60  3.000
 AKN  C28  C26  C24  110.01  3.000
 AKN  H32  O27  C26  109.10  3.000
 AKN  H33  C28  C30  107.94  3.000
 AKN  H33  C28  O29  110.37  3.000
 AKN  C30  C28  O29  106.01  3.000
 AKN  H33  C28  C26  107.70  3.000
 AKN  C30  C28  C26  114.28  3.000
 AKN  O29  C28  C26  110.50  3.000
 AKN  C28  O29  C21  114.28  3.000
 AKN  H35  C30  H34  107.41  3.000
 AKN  H35  C30  O31  111.85  3.000
 AKN  H34  C30  O31  111.23  3.000
 AKN  H35  C30  C28  109.59  3.000
 AKN  H34  C30  C28  109.34  3.000
 AKN  O31  C30  C28  107.40  3.000
 AKN  H36  O31  C30  108.72  3.000
 AKN  H37  O32  C3   109.23  3.000
 AKN  H38  O33  C4   108.19  3.000
 AKN  H40  N37  H39  105.54  3.000
 AKN  H40  N37  C39  109.41  3.000
 AKN  H39  N37  C39  109.31  3.000
 AKN  C37  C35  O36  120.60  3.000
 AKN  C37  C35  N12  115.06  3.000
 AKN  O36  C35  N12  124.29  3.000
 AKN  H42  C37  O40  106.24  3.000
 AKN  H42  C37  C38  108.76  3.000
 AKN  O40  C37  C38  112.83  3.000
 AKN  H42  C37  C35  109.51  3.000
 AKN  C38  C37  C35  109.20  3.000
 AKN  O40  C37  C35  110.21  3.000
 AKN  H44  C38  H43  106.65  3.000
 AKN  H44  C38  C39  109.16  3.000
 AKN  H43  C38  C39  109.73  3.000
 AKN  H44  C38  C37  108.69  3.000
 AKN  H43  C38  C37  109.75  3.000
 AKN  C39  C38  C37  112.67  3.000
 AKN  H46  C39  H45  106.44  3.000
 AKN  H46  C39  C38  108.69  3.000
 AKN  H45  C39  C38  109.44  3.000
 AKN  H46  C39  N37  113.61  3.000
 AKN  H45  C39  N37  108.22  3.000
 AKN  C38  C39  N37  110.32  3.000
 AKN  H47  O40  C37  107.82  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
 AKN  CONST_01  O36  C35  N12  C11     0.00   0.0  0
 AKN  CONST_02  C37  C35  N12  C11   180.00   0.0  0
 AKN  CONST_03  H13  N12  C35  O36   180.00   0.0  0
 AKN  Var_01    H9   N10  C9   C7     73.22  30.0  3
 AKN  Var_02    C37  C38  C39  N37  -179.12  30.0  2
 AKN  Var_03    H39  N37  C39  C38    67.00  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
 AKN  chir_01  C1   O8   O2   C3   positiv
 AKN  chir_02  C3   O32  C1   C4   negativ
 AKN  chir_03  C4   O33  C3   C5   positiv
 AKN  chir_04  C5   O6   C4   C7   negativ
 AKN  chir_05  C7   O8   C5   C9   negativ
 AKN  chir_06  C11  N12  C13  C19  positiv
 AKN  chir_07  C14  N15  C16  C13  positiv
 AKN  chir_08  C16  O2   C17  C14  negativ
 AKN  chir_09  C17  O18  C19  C16  positiv
 AKN  chir_10  C19  O20  C11  C17  negativ
 AKN  chir_11  C21  O20  O29  C22  negativ
 AKN  chir_12  C22  O23  C21  C24  negativ
 AKN  chir_13  C24  N25  C26  C22  negativ
 AKN  chir_14  C26  O27  C28  C24  positiv
 AKN  chir_15  C28  O29  C26  C30  negativ
 AKN  chir_16  C37  C35  O40  C38  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
 AKN  plan-1  C11  0.020
 AKN  plan-1  N12  0.020
 AKN  plan-1  C35  0.020
 AKN  plan-1  O36  0.020
 AKN  plan-1  C37  0.020
 AKN  plan-1  H13  0.020

