# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:55:32 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@H]1CCN(CC1)C(=O)[C@H](COc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
#
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
 3KM  3KM  3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide  ligand  70  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3KM
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
 3KM  N1   N  NC1   0  -0.698  -0.4752  -2.5009   1.0876
 3KM  N3   N  N     0  -0.650   5.7298  -1.0828  -2.7282
 3KM  C4   C  CR66  0   0.131  -4.4383  -0.3472  -1.3553
 3KM  C5   C  CR66  0   0.136  -4.2683  -0.0085   0.0109
 3KM  C6   C  CR16  0  -0.303  -4.7661   1.2255   0.4882
 3KM  C7   C  CR16  0  -0.304  -3.9293  -1.5809  -1.8286
 3KM  C8   C  CR16  0  -0.216  -3.2459  -2.4236  -1.0026
 3KM  C10  C  CR16  0  -0.302  -3.5792  -0.9018   0.8595
 3KM  C13  C  CH2   0  -0.164   1.2168  -0.8611   1.7157
 3KM  C15  C  CH2   0  -0.316  -1.2572   1.7584  -1.0755
 3KM  C17  C  CH1   0  -0.247  -0.2804   3.8306  -0.0156
 3KM  C20  C  CR16  0  -0.384   4.1441  -1.2014  -0.3887
 3KM  C21  C  CR6   0   0.061   5.5237  -1.0568  -0.3544
 3KM  C22  C  CR16  0  -0.314   6.1482  -0.6790   0.8355
 3KM  C24  C  CR16  0  -0.382   4.0018  -0.6065   1.9432
 3KM  C26  C  CH2   0  -0.416   0.7116   4.9768  -0.1956
 3KM  C1   C  CR16  0  -0.255  -5.3986   2.0911  -0.3617
 3KM  O1   O  O2    0  -0.471   2.0497  -1.1662   0.6218
 3KM  S1   S  S     0   1.375  -2.0133  -3.0524   1.3681
 3KM  C2   C  CR16  0  -0.246  -5.5684   1.7556  -1.7210
 3KM  N2   N  NT    0  -0.442  -0.9009   0.9934   0.1095
 3KM  O2   O  O     0  -0.479  -0.4849  -0.8891  -1.0649
 3KM  C3   C  CR16  0  -0.309  -5.1034   0.5631  -2.2067
 3KM  O3   O  OS    0  -0.651  -2.0341  -4.4247   0.8933
 3KM  N4   N  NH2   0  -0.821   7.6063  -1.6451  -1.4170
 3KM  O4   O  OS    0  -0.650  -2.3179  -2.7534   2.7573
 3KM  N5   N  NH2   0  -0.800   1.5757   7.1249   0.6060
 3KM  C9   C  CR6   0  -0.224  -3.0683  -2.0640   0.3501
 3KM  C11  C  CH1   0  -0.307  -0.2261  -1.0820   1.2892
 3KM  C12  C  C     0   0.581  -0.5539  -0.2987   0.0024
 3KM  C14  C  CR6   0   0.420   3.3811  -0.9853   0.7555
 3KM  C16  C  CH2   0  -0.413  -0.3178   2.9407  -1.2573
 3KM  C18  C  CH2   0  -0.417   0.0215   2.9738   1.2137
 3KM  C19  C  CH2   0  -0.334  -0.9299   1.7882   1.3250
 3KM  C23  C  CR16  0  -0.228   5.3824  -0.4550   1.9668
 3KM  C27  C  CH2   0  -0.280   0.6709   6.0228   0.9085
 3KM  H1   H  HNC1  0   0.410  -0.1224  -2.8377   0.1952
 3KM  H2   H  H     0   0.324   6.3535  -1.2962  -3.5022
 3KM  H3   H  HCR6  0   0.264  -4.6359   1.4779   1.5336
 3KM  H4   H  HCR6  0   0.267  -4.0740  -1.8452  -2.8687
 3KM  H5   H  HCR6  0   0.279  -2.8414  -3.3513  -1.3829
 3KM  H6   H  HCR6  0   0.290  -3.4554  -0.6408   1.9033
 3KM  H7   H  HCH2  0   0.263   1.4317  -1.5031   2.5758
 3KM  H8   H  HCH2  0   0.243   1.3532   0.1795   2.0303
 3KM  H9   H  HCH2  0   0.268  -1.2443   1.1049  -1.9428
 3KM  H10  H  HCH2  0   0.239  -2.2869   2.1127  -0.9517
 3KM  H11  H  HCH1  0   0.215  -1.2823   4.2636   0.1144
 3KM  H12  H  HCR6  0   0.262   3.6561  -1.4900  -1.3106
 3KM  H13  H  HCR6  0   0.258   7.2194  -0.5363   0.8807
 3KM  H14  H  HCR6  0   0.285   3.4389  -0.4285   2.8495
 3KM  H15  H  HCH2  0   0.211   1.7249   4.5637  -0.2733
 3KM  H16  H  HCH2  0   0.222   0.5093   5.4744  -1.1490
 3KM  H17  H  HCR6  0   0.266  -5.7714   3.0378   0.0057
 3KM  H18  H  HCR6  0   0.266  -6.0720   2.4491  -2.3816
 3KM  H19  H  HCR6  0   0.262  -5.2367   0.3070  -3.2505
 3KM  H20  H  HNH2  0   0.392   8.1280  -1.9347  -2.2293
 3KM  H21  H  HNH2  0   0.396   7.8470  -2.1511  -0.5806
 3KM  H22  H  HNH2  0   0.345   1.5034   7.8253   1.3330
 3KM  H23  H  HNH2  0   0.337   2.5307   6.7899   0.6504
 3KM  H25  H  HCH1  0   0.306  -0.8348  -0.7549   2.1336
 3KM  H26  H  HCH2  0   0.222   0.6893   2.5713  -1.4791
 3KM  H27  H  HCH2  0   0.238  -0.6441   3.5181  -2.1256
 3KM  H28  H  HCH2  0   0.219   1.0519   2.6034   1.1577
 3KM  H29  H  HCH2  0   0.248  -0.0541   3.5622   2.1303
 3KM  H30  H  HCH2  0   0.249  -1.9542   2.1456   1.4798
 3KM  H31  H  HCH2  0   0.269  -0.6772   1.1934   2.1981
 3KM  H32  H  HCR6  0   0.265   5.8614  -0.1513   2.8881
 3KM  H33  H  HCH2  0   0.211  -0.3442   6.4250   0.9769
 3KM  H34  H  HCH2  0   0.196   0.8796   5.5505   1.8780
 3KM  C25  C  C     0   0.337   6.3032  -1.2848  -1.6048

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
 3KM  N5   C27  single    1.458  0.020  1.458
 3KM  C27  C26  single    1.521  0.020  1.521
 3KM  C23  C24  aromatic  1.389  0.020  1.389
 3KM  C23  C22  aromatic  1.384  0.020  1.384
 3KM  C17  C26  single    1.527  0.020  1.527
 3KM  C17  C16  single    1.528  0.020  1.528
 3KM  C17  C18  single    1.529  0.020  1.529
 3KM  C24  C14  aromatic  1.393  0.020  1.393
 3KM  C15  C16  single    1.521  0.020  1.521
 3KM  C15  N2   single    1.455  0.020  1.455
 3KM  C19  C18  single    1.524  0.020  1.524
 3KM  C19  N2   single    1.453  0.020  1.453
 3KM  C22  C21  aromatic  1.396  0.020  1.396
 3KM  N2   C12  single    1.342  0.020  1.342
 3KM  C14  O1   single    1.350  0.020  1.350
 3KM  C14  C20  aromatic  1.392  0.020  1.392
 3KM  O1   C13  single    1.408  0.020  1.408
 3KM  C21  C20  aromatic  1.388  0.020  1.388
 3KM  C21  C25  single    1.491  0.020  1.491
 3KM  N3   C25  double    1.277  0.020  1.277
 3KM  C12  O2   double    1.222  0.020  1.222
 3KM  C12  C11  single    1.542  0.020  1.542
 3KM  C25  N4   single    1.365  0.020  1.365
 3KM  C13  C11  single    1.521  0.020  1.521
 3KM  C11  N1   single    1.455  0.020  1.455
 3KM  C7   C8   aromatic  1.364  0.020  1.364
 3KM  C7   C4   aromatic  1.416  0.020  1.416
 3KM  C3   C4   aromatic  1.413  0.020  1.413
 3KM  C3   C2   aromatic  1.369  0.020  1.369
 3KM  C8   C9   aromatic  1.411  0.020  1.411
 3KM  N1   S1   single    1.658  0.020  1.658
 3KM  C4   C5   aromatic  1.418  0.020  1.418
 3KM  C2   C1   aromatic  1.410  0.020  1.410
 3KM  C9   S1   single    1.768  0.020  1.768
 3KM  C9   C10  aromatic  1.368  0.020  1.368
 3KM  O4   S1   double    1.453  0.020  1.453
 3KM  C5   C10  aromatic  1.412  0.020  1.412
 3KM  C5   C6   aromatic  1.414  0.020  1.414
 3KM  S1   O3   double    1.452  0.020  1.452
 3KM  C1   C6   aromatic  1.368  0.020  1.368
 3KM  N1   H1   single    0.890  0.020  1.040
 3KM  N3   H2   single    0.890  0.020  1.040
 3KM  C6   H3   single    0.930  0.020  1.080
 3KM  C7   H4   single    0.930  0.020  1.080
 3KM  C8   H5   single    0.930  0.020  1.080
 3KM  C10  H6   single    0.930  0.020  1.080
 3KM  C13  H7   single    0.970  0.020  1.090
 3KM  C13  H8   single    0.970  0.020  1.090
 3KM  C15  H9   single    0.970  0.020  1.090
 3KM  C15  H10  single    0.970  0.020  1.090
 3KM  C17  H11  single    0.970  0.020  1.090
 3KM  C20  H12  single    0.930  0.020  1.080
 3KM  C22  H13  single    0.930  0.020  1.080
 3KM  C24  H14  single    0.930  0.020  1.080
 3KM  C26  H15  single    0.970  0.020  1.090
 3KM  C26  H16  single    0.970  0.020  1.090
 3KM  C1   H17  single    0.930  0.020  1.080
 3KM  C2   H18  single    0.930  0.020  1.080
 3KM  C3   H19  single    0.930  0.020  1.080
 3KM  N4   H20  single    0.890  0.020  1.040
 3KM  N4   H21  single    0.890  0.020  1.040
 3KM  N5   H22  single    0.890  0.020  1.040
 3KM  N5   H23  single    0.890  0.020  1.040
 3KM  C11  H25  single    0.970  0.020  1.090
 3KM  C16  H26  single    0.970  0.020  1.090
 3KM  C16  H27  single    0.970  0.020  1.090
 3KM  C18  H28  single    0.970  0.020  1.090
 3KM  C18  H29  single    0.970  0.020  1.090
 3KM  C19  H30  single    0.970  0.020  1.090
 3KM  C19  H31  single    0.970  0.020  1.090
 3KM  C23  H32  single    0.930  0.020  1.080
 3KM  C27  H33  single    0.970  0.020  1.090
 3KM  C27  H34  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
 3KM  H1   N1   C11  112.66  3.000
 3KM  H1   N1   S1   111.11  3.000
 3KM  C11  N1   S1   117.38  3.000
 3KM  H2   N3   C25  111.17  3.000
 3KM  C3   C4   C7   121.95  3.000
 3KM  C3   C4   C5   118.90  3.000
 3KM  C7   C4   C5   119.15  3.000
 3KM  C10  C5   C6   121.42  3.000
 3KM  C6   C5   C4   119.45  3.000
 3KM  C10  C5   C4   119.12  3.000
 3KM  H3   C6   C1   120.50  3.000
 3KM  H3   C6   C5   119.14  3.000
 3KM  C1   C6   C5   120.35  3.000
 3KM  H4   C7   C8   119.87  3.000
 3KM  H4   C7   C4   119.06  3.000
 3KM  C8   C7   C4   121.07  3.000
 3KM  H5   C8   C9   120.59  3.000
 3KM  H5   C8   C7   120.31  3.000
 3KM  C9   C8   C7   119.10  3.000
 3KM  H6   C10  C9   121.40  3.000
 3KM  H6   C10  C5   118.86  3.000
 3KM  C9   C10  C5   119.74  3.000
 3KM  H8   C13  H7   107.88  3.000
 3KM  H8   C13  C11  109.67  3.000
 3KM  H7   C13  C11  108.74  3.000
 3KM  H8   C13  O1   110.81  3.000
 3KM  H7   C13  O1   111.54  3.000
 3KM  C11  C13  O1   108.17  3.000
 3KM  H10  C15  H9   107.21  3.000
 3KM  H10  C15  C16  110.03  3.000
 3KM  H9   C15  C16  111.41  3.000
 3KM  H10  C15  N2   107.94  3.000
 3KM  H9   C15  N2   109.34  3.000
 3KM  C16  C15  N2   110.79  3.000
 3KM  H11  C17  C18  107.81  3.000
 3KM  H11  C17  C16  107.65  3.000
 3KM  C18  C17  C16  109.39  3.000
 3KM  H11  C17  C26  108.09  3.000
 3KM  C18  C17  C26  112.79  3.000
 3KM  C16  C17  C26  110.93  3.000
 3KM  H12  C20  C14  119.62  3.000
 3KM  H12  C20  C21  119.81  3.000
 3KM  C14  C20  C21  120.56  3.000
 3KM  C25  C21  C22  121.49  3.000
 3KM  C25  C21  C20  118.89  3.000
 3KM  C22  C21  C20  119.61  3.000
 3KM  H13  C22  C23  119.49  3.000
 3KM  H13  C22  C21  120.96  3.000
 3KM  C23  C22  C21  119.53  3.000
 3KM  H14  C24  C23  119.02  3.000
 3KM  H14  C24  C14  121.83  3.000
 3KM  C23  C24  C14  119.15  3.000
 3KM  H16  C26  H15  106.28  3.000
 3KM  H16  C26  C27  108.34  3.000
 3KM  H15  C26  C27  109.57  3.000
 3KM  H16  C26  C17  108.90  3.000
 3KM  H15  C26  C17  109.01  3.000
 3KM  C27  C26  C17  114.41  3.000
 3KM  H17  C1   C2   119.61  3.000
 3KM  H17  C1   C6   120.13  3.000
 3KM  C2   C1   C6   120.26  3.000
 3KM  C14  O1   C13  118.50  3.000
 3KM  C9   S1   O4   108.08  3.000
 3KM  O4   S1   O3   120.26  3.000
 3KM  C9   S1   O3   109.36  3.000
 3KM  O3   S1   N1   105.80  3.000
 3KM  O4   S1   N1   106.72  3.000
 3KM  C9   S1   N1   105.68  3.000
 3KM  H18  C2   C3   119.98  3.000
 3KM  H18  C2   C1   119.47  3.000
 3KM  C3   C2   C1   120.55  3.000
 3KM  C19  N2   C12  126.78  3.000
 3KM  C12  N2   C15  120.30  3.000
 3KM  C19  N2   C15  112.89  3.000
 3KM  H19  C3   C2   120.41  3.000
 3KM  H19  C3   C4   119.11  3.000
 3KM  C2   C3   C4   120.49  3.000
 3KM  H21  N4   H20  113.67  3.000
 3KM  H21  N4   C25  118.37  3.000
 3KM  H20  N4   C25  117.33  3.000
 3KM  H23  N5   H22  105.35  3.000
 3KM  H23  N5   C27  109.02  3.000
 3KM  H22  N5   C27  109.26  3.000
 3KM  S1   C9   C10  118.91  3.000
 3KM  C10  C9   C8   121.78  3.000
 3KM  S1   C9   C8   118.99  3.000
 3KM  H25  C11  C12  112.02  3.000
 3KM  H25  C11  C13  105.59  3.000
 3KM  C12  C11  C13  111.22  3.000
 3KM  H25  C11  N1   107.71  3.000
 3KM  C13  C11  N1   110.06  3.000
 3KM  C12  C11  N1   110.09  3.000
 3KM  C11  C12  O2   118.14  3.000
 3KM  C11  C12  N2   118.52  3.000
 3KM  O2   C12  N2   123.34  3.000
 3KM  O1   C14  C24  124.08  3.000
 3KM  O1   C14  C20  115.99  3.000
 3KM  C24  C14  C20  119.92  3.000
 3KM  H27  C16  H26  106.97  3.000
 3KM  H27  C16  C17  110.20  3.000
 3KM  H26  C16  C17  109.78  3.000
 3KM  H27  C16  C15  108.74  3.000
 3KM  H26  C16  C15  109.26  3.000
 3KM  C17  C16  C15  111.76  3.000
 3KM  H29  C18  H28  106.86  3.000
 3KM  H29  C18  C19  108.34  3.000
 3KM  H28  C18  C19  109.12  3.000
 3KM  H29  C18  C17  111.06  3.000
 3KM  H28  C18  C17  109.51  3.000
 3KM  C19  C18  C17  111.80  3.000
 3KM  H31  C19  H30  106.41  3.000
 3KM  H31  C19  C18  109.84  3.000
 3KM  H30  C19  C18  109.89  3.000
 3KM  H31  C19  N2   111.61  3.000
 3KM  H30  C19  N2   108.38  3.000
 3KM  C18  C19  N2   110.61  3.000
 3KM  H32  C23  C24  119.02  3.000
 3KM  H32  C23  C22  119.76  3.000
 3KM  C24  C23  C22  121.22  3.000
 3KM  H34  C27  H33  106.21  3.000
 3KM  H34  C27  N5   112.97  3.000
 3KM  H33  C27  N5   108.12  3.000
 3KM  H34  C27  C26  109.87  3.000
 3KM  H33  C27  C26  108.84  3.000
 3KM  N5   C27  C26  110.65  3.000
 3KM  N4   C25  C21  115.09  3.000
 3KM  N4   C25  N3   126.24  3.000
 3KM  C21  C25  N3   118.60  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
 3KM  CONST_01  C9   C8   C7   C4      0.00   0.0  0
 3KM  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 3KM  CONST_03  C9   C10  C5   C4      0.00   0.0  0
 3KM  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 3KM  CONST_05  C8   C7   C4   C5      0.00   0.0  0
 3KM  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 3KM  CONST_07  C8   C9   C10  C5      0.00   0.0  0
 3KM  CONST_08  C2   C1   C6   C5      0.00   0.0  0
 3KM  CONST_09  C7   C4   C5   C6    180.00   0.0  0
 3KM  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 3KM  CONST_11  C9   C10  C5   C6    180.00   0.0  0
 3KM  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 3KM  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 3KM  CONST_14  C2   C3   C4   C7    180.00   0.0  0
 3KM  CONST_15  C10  C5   C4   C7      0.00   0.0  0
 3KM  CONST_16  C3   C4   C7   C8    180.00   0.0  0
 3KM  CONST_17  C3   C4   C5   C10   180.00   0.0  0
 3KM  CONST_18  C1   C6   C5   C10   180.00   0.0  0
 3KM  CONST_19  C23  C24  C14  C20     0.00   0.0  0
 3KM  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 3KM  CONST_21  C24  C23  C22  C21     0.00   0.0  0
 3KM  CONST_22  C24  C14  C20  C21     0.00   0.0  0
 3KM  CONST_23  C14  C24  C23  C22     0.00   0.0  0
 3KM  CONST_24  C14  C20  C21  C22     0.00   0.0  0
 3KM  CONST_25  S1   C9   C10  C5    180.00   0.0  0
 3KM  CONST_26  S1   C9   C8   C7    180.00   0.0  0
 3KM  CONST_27  O1   C14  C20  C21   180.00   0.0  0
 3KM  CONST_28  C23  C24  C14  O1    180.00   0.0  0
 3KM  CONST_29  C25  C21  C20  C14   180.00   0.0  0
 3KM  CONST_30  C25  C21  C22  C23   180.00   0.0  0
 3KM  CONST_31  H5   C8   C7   C4    180.00   0.0  0
 3KM  CONST_32  H18  C2   C3   C4    180.00   0.0  0
 3KM  CONST_33  H6   C10  C5   C4    180.00   0.0  0
 3KM  CONST_34  H3   C6   C5   C4    180.00   0.0  0
 3KM  CONST_35  H4   C7   C4   C5    180.00   0.0  0
 3KM  CONST_36  H19  C3   C4   C5    180.00   0.0  0
 3KM  CONST_37  H17  C1   C6   C5    180.00   0.0  0
 3KM  CONST_38  H14  C24  C14  C20   180.00   0.0  0
 3KM  CONST_39  H13  C22  C21  C20   180.00   0.0  0
 3KM  CONST_40  H32  C23  C22  C21   180.00   0.0  0
 3KM  CONST_41  H12  C20  C21  C22   180.00   0.0  0
 3KM  CONST_42  O2   C12  N2   C15     0.00   0.0  0
 3KM  CONST_43  C11  C12  N2   C15   180.00   0.0  0
 3KM  CONST_44  C19  N2   C12  O2    180.00   0.0  0
 3KM  CONST_45  C19  N2   C12  C11     0.00   0.0  0
 3KM  CONST_46  H2   N3   C25  C21   180.00   0.0  0
 3KM  CONST_47  H20  N4   C25  C21   180.00   0.0  0
 3KM  Var_01    C18  C19  N2   C15   -58.34  30.0  1
 3KM  Var_02    N2   C15  C16  C17   -55.39  30.0  1
 3KM  Var_03    N2   C19  C18  C17    55.43  30.0  1
 3KM  Var_04    C19  N2   C15  C16    58.42  30.0  1
 3KM  Var_05    C8   C9   S1   N1     83.76  30.0  1
 3KM  Var_06    C22  C21  C25  N3   -151.45  30.0  2
 3KM  Var_07    C24  C14  O1   C13     4.92  30.0  1
 3KM  Var_08    N5   C27  C26  C17  -175.79  30.0  2
 3KM  Var_09    C11  N1   S1   C9     55.23  30.0  1
 3KM  Var_10    H7   C13  O1   C14   -63.25  30.0  3
 3KM  Var_11    H22  N5   C27  C26   177.65  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
 3KM  chir_01  C17  C26  C16  C18  negativ
 3KM  chir_02  C11  N1   C12  C13  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
 3KM  plan-1  C20  0.020
 3KM  plan-1  C21  0.020
 3KM  plan-1  C22  0.020
 3KM  plan-1  C24  0.020
 3KM  plan-1  O1   0.020
 3KM  plan-1  C14  0.020
 3KM  plan-1  C23  0.020
 3KM  plan-1  H12  0.020
 3KM  plan-1  H13  0.020
 3KM  plan-1  H14  0.020
 3KM  plan-1  H32  0.020
 3KM  plan-1  C25  0.020
 3KM  plan-2  C4   0.020
 3KM  plan-2  C5   0.020
 3KM  plan-2  C6   0.020
 3KM  plan-2  C7   0.020
 3KM  plan-2  C8   0.020
 3KM  plan-2  C10  0.020
 3KM  plan-2  C1   0.020
 3KM  plan-2  S1   0.020
 3KM  plan-2  C2   0.020
 3KM  plan-2  C3   0.020
 3KM  plan-2  C9   0.020
 3KM  plan-2  H3   0.020
 3KM  plan-2  H4   0.020
 3KM  plan-2  H5   0.020
 3KM  plan-2  H6   0.020
 3KM  plan-2  H17  0.020
 3KM  plan-2  H18  0.020
 3KM  plan-2  H19  0.020
 3KM  plan-3  C15  0.020
 3KM  plan-3  N2   0.020
 3KM  plan-3  O2   0.020
 3KM  plan-3  C11  0.020
 3KM  plan-3  C12  0.020
 3KM  plan-3  C19  0.020
 3KM  plan-4  N3   0.020
 3KM  plan-4  C21  0.020
 3KM  plan-4  N4   0.020
 3KM  plan-4  H2   0.020
 3KM  plan-4  H20  0.020
 3KM  plan-4  H21  0.020
 3KM  plan-4  C25  0.020

