# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:10:15 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: 5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 KH3  KH3  5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine  ligand  73  35  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KH3
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
 KH3  O    O  O     0  -0.440  -36.0140   5.2431  -22.3912
 KH3  C    C  C     0   0.540  -35.9852   4.4430  -21.4902
 KH3  CA   C  CH1   0  -0.188  -36.9448   3.2860  -21.3184
 KH3  N    N  NH2   0  -0.817  -37.9530   3.3351  -22.3572
 KH3  CB   C  CH2   0  -0.471  -36.1765   1.9582  -21.3827
 KH3  CG   C  CH2   0  -0.315  -37.0725   0.7393  -21.2075
 KH3  ND   N  NT    0  -0.415  -37.8991   0.8005  -20.0153
 KH3  CE   C  CH2   0  -0.340  -37.1721   0.8827  -18.7626
 KH3  C11  C  CH2   0  -0.273  -36.2847  -0.3129  -18.4171
 KH3  N12  N  NH1   0  -0.601  -35.6817  -0.1215  -17.1124
 KH3  C13  C  CH2   0  -0.251  -34.8948  -1.2607  -16.6743
 KH3  C14  C  CH2   0  -0.445  -34.2520  -0.9939  -15.3200
 KH3  C15  C  CH2   0  -0.432  -33.6105  -2.2230  -14.6828
 KH3  C16  C  CH2   0  -0.425  -32.4245  -2.7937  -15.4553
 KH3  C17  C  CH2   0  -0.423  -31.7978  -4.0221  -14.7991
 KH3  C18  C  CH3   0  -0.667  -31.1603  -3.7438  -13.4430
 KH3  C5'  C  CH2   0  -0.315  -38.9810  -0.1674  -20.0136
 KH3  C4'  C  CH1   0   0.051  -40.3093   0.4310  -20.4279
 KH3  O4'  O  O2    0  -0.504  -40.2613   0.8968  -21.7815
 KH3  C1'  C  CH1   0   0.188  -41.4515   0.6230  -22.4540
 KH3  C2'  C  CH1   0  -0.047  -42.4366   0.0880  -21.4157
 KH3  O2'  O  OH1   0  -0.664  -43.0939   1.1978  -20.8671
 KH3  C3'  C  CH1   0  -0.014  -41.4800  -0.5565  -20.4153
 KH3  O3'  O  OH1   0  -0.663  -42.1023  -0.7071  -19.1729
 KH3  N9   N  NR5   0  -0.536  -41.1931  -0.3602  -23.4998
 KH3  C8   C  CR15  0   0.103  -40.1001  -1.1634  -23.6757
 KH3  N7   N  N     0  -0.451  -40.1947  -1.9424  -24.7142
 KH3  C5   C  CR56  0  -0.002  -41.4158  -1.6413  -25.2564
 KH3  C6   C  CR6   0   0.458  -42.1185  -2.1287  -26.3746
 KH3  N6   N  NH2   0  -0.816  -41.6334  -3.0784  -27.1745
 KH3  C4   C  CR56  0   0.487  -42.0521  -0.6579  -24.5160
 KH3  N3   N  N     0  -0.459  -43.2517  -0.1310  -24.7562
 KH3  C2   C  CR16  0   0.039  -43.8097  -0.6650  -25.8288
 KH3  N1   N  N     0  -0.474  -43.3250  -1.6101  -26.6302
 KH3  OXT  O  OH1   0  -0.597  -35.0933   4.4912  -20.5058
 KH3  H1   H  HCH1  0   0.252  -37.3646   3.3831  -20.3057
 KH3  H2   H  HNH2  0   0.360  -38.6726   2.6568  -22.1408
 KH3  H3   H  HNH2  0   0.348  -38.4187   4.2339  -22.3452
 KH3  H5   H  HCH2  0   0.250  -35.6837   1.8758  -22.3553
 KH3  H6   H  HCH2  0   0.242  -35.3826   1.9514  -20.6336
 KH3  H7   H  HCH2  0   0.242  -37.7312   0.6593  -22.0729
 KH3  H8   H  HCH2  0   0.224  -36.4378  -0.1599  -21.2382
 KH3  H10  H  HCH2  0   0.231  -36.5607   1.7908  -18.7666
 KH3  H11  H  HCH2  0   0.239  -37.8973   1.0203  -17.9566
 KH3  H12  H  HCH2  0   0.219  -36.8955  -1.2212  -18.3832
 KH3  H13  H  HCH2  0   0.195  -35.5351  -0.4746  -19.2075
 KH3  H14  H  HNH1  0   0.336  -35.0776   0.6924  -17.1517
 KH3  H16  H  HCH2  0   0.209  -35.5664  -2.1221  -16.5898
 KH3  H17  H  HCH2  0   0.189  -34.1250  -1.5427  -17.4097
 KH3  H18  H  HCH2  0   0.212  -33.5038  -0.1999  -15.4221
 KH3  H19  H  HCH2  0   0.221  -35.0233  -0.6048  -14.6490
 KH3  H20  H  HCH2  0   0.207  -34.3714  -3.0032  -14.5639
 KH3  H21  H  HCH2  0   0.226  -33.2915  -1.9583  -13.6716
 KH3  H22  H  HCH2  0   0.205  -31.6603  -2.0162  -15.5721
 KH3  H23  H  HCH2  0   0.223  -32.7409  -3.0612  -16.4672
 KH3  H24  H  HCH2  0   0.209  -32.5587  -4.8019  -14.6933
 KH3  H25  H  HCH2  0   0.220  -31.0384  -4.4330  -15.4700
 KH3  H26  H  HCH3  0   0.227  -30.6851  -4.6387  -13.0394
 KH3  H27  H  HCH3  0   0.215  -30.3936  -2.9707  -13.5232
 KH3  H28  H  HCH3  0   0.220  -31.8926  -3.4057  -12.7085
 KH3  H29  H  HCH2  0   0.248  -39.1206  -0.5597  -19.0013
 KH3  H30  H  HCH2  0   0.224  -38.7511  -1.0433  -20.6367
 KH3  H31  H  HCH1  0   0.236  -40.5342   1.2765  -19.7674
 KH3  H32  H  HCH1  0   0.285  -41.8369   1.5214  -22.9440
 KH3  H33  H  HCH1  0   0.264  -43.1402  -0.6307  -21.8518
 KH3  H34  H  HOH1  0   0.459  -43.5188   0.9289  -20.0452
 KH3  H35  H  HCH1  0   0.234  -41.1472  -1.5249  -20.8166
 KH3  H36  H  HOH1  0   0.467  -41.5924  -1.3155  -18.6303
 KH3  H37  H  HCR5  0   0.291  -39.2518  -1.1325  -23.0103
 KH3  H38  H  HNH2  0   0.404  -42.1660  -3.3979  -27.9651
 KH3  H39  H  HNH2  0   0.412  -40.7243  -3.4767  -27.0192
 KH3  H40  H  HCR6  0   0.252  -44.7914  -0.2880  -26.0949
 KH3  H41  H  HOH1  0   0.481  -34.4912   5.2385  -20.6394

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
 KH3  N1   C2   aromatic  1.331  0.020  1.331
 KH3  N1   C6   aromatic  1.338  0.020  1.338
 KH3  N6   C6   single    1.333  0.020  1.333
 KH3  C2   N3   aromatic  1.322  0.020  1.322
 KH3  C6   C5   aromatic  1.408  0.020  1.408
 KH3  N3   C4   aromatic  1.332  0.020  1.332
 KH3  C5   C4   aromatic  1.386  0.020  1.386
 KH3  C5   N7   aromatic  1.370  0.020  1.370
 KH3  C4   N9   aromatic  1.364  0.020  1.364
 KH3  N7   C8   aromatic  1.302  0.020  1.302
 KH3  N    CA   single    1.448  0.020  1.448
 KH3  N9   C8   aromatic  1.368  0.020  1.368
 KH3  N9   C1'  single    1.459  0.020  1.459
 KH3  O    C    double    1.205  0.020  1.205
 KH3  C1'  O4'  single    1.394  0.020  1.394
 KH3  C1'  C2'  single    1.528  0.020  1.528
 KH3  CA   C    single    1.513  0.020  1.513
 KH3  CA   CB   single    1.535  0.020  1.535
 KH3  C    OXT  single    1.329  0.020  1.329
 KH3  O4'  C4'  single    1.432  0.020  1.432
 KH3  CB   CG   single    1.523  0.020  1.523
 KH3  CG   ND   single    1.452  0.020  1.452
 KH3  C2'  O2'  single    1.402  0.020  1.402
 KH3  C2'  C3'  single    1.527  0.020  1.527
 KH3  C4'  C5'  single    1.515  0.020  1.515
 KH3  C4'  C3'  single    1.532  0.020  1.532
 KH3  ND   C5'  single    1.452  0.020  1.452
 KH3  ND   CE   single    1.451  0.020  1.451
 KH3  C3'  O3'  single    1.398  0.020  1.398
 KH3  CE   C11  single    1.528  0.020  1.528
 KH3  C11  N12  single    1.450  0.020  1.450
 KH3  N12  C13  single    1.452  0.020  1.452
 KH3  C13  C14  single    1.523  0.020  1.523
 KH3  C16  C17  single    1.527  0.020  1.527
 KH3  C16  C15  single    1.526  0.020  1.526
 KH3  C14  C15  single    1.526  0.020  1.526
 KH3  C17  C18  single    1.524  0.020  1.524
 KH3  CA   H1   single    0.970  0.020  1.090
 KH3  N    H2   single    0.890  0.020  1.040
 KH3  N    H3   single    0.890  0.020  1.040
 KH3  CB   H5   single    0.970  0.020  1.090
 KH3  CB   H6   single    0.970  0.020  1.090
 KH3  CG   H7   single    0.970  0.020  1.090
 KH3  CG   H8   single    0.970  0.020  1.090
 KH3  CE   H10  single    0.970  0.020  1.090
 KH3  CE   H11  single    0.970  0.020  1.090
 KH3  C11  H12  single    0.970  0.020  1.090
 KH3  C11  H13  single    0.970  0.020  1.090
 KH3  N12  H14  single    0.890  0.020  1.040
 KH3  C13  H16  single    0.970  0.020  1.090
 KH3  C13  H17  single    0.970  0.020  1.090
 KH3  C14  H18  single    0.970  0.020  1.090
 KH3  C14  H19  single    0.970  0.020  1.090
 KH3  C15  H20  single    0.970  0.020  1.090
 KH3  C15  H21  single    0.970  0.020  1.090
 KH3  C16  H22  single    0.970  0.020  1.090
 KH3  C16  H23  single    0.970  0.020  1.090
 KH3  C17  H24  single    0.970  0.020  1.090
 KH3  C17  H25  single    0.970  0.020  1.090
 KH3  C18  H26  single    0.970  0.020  1.090
 KH3  C18  H27  single    0.970  0.020  1.090
 KH3  C18  H28  single    0.970  0.020  1.090
 KH3  C5'  H29  single    0.970  0.020  1.090
 KH3  C5'  H30  single    0.970  0.020  1.090
 KH3  C4'  H31  single    0.970  0.020  1.090
 KH3  C1'  H32  single    0.970  0.020  1.090
 KH3  C2'  H33  single    0.970  0.020  1.090
 KH3  O2'  H34  single    0.850  0.020  0.980
 KH3  C3'  H35  single    0.970  0.020  1.090
 KH3  O3'  H36  single    0.850  0.020  0.980
 KH3  C8   H37  single    0.930  0.020  1.080
 KH3  N6   H38  single    0.860  0.020  1.020
 KH3  N6   H39  single    0.860  0.020  1.020
 KH3  C2   H40  single    0.930  0.020  1.080
 KH3  OXT  H41  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
 KH3  OXT  C    CA   111.67  3.000
 KH3  OXT  C    O    123.06  3.000
 KH3  CA   C    O    125.27  3.000
 KH3  H1   CA   CB   107.80  3.000
 KH3  H1   CA   N    113.05  3.000
 KH3  CB   CA   N    110.34  3.000
 KH3  H1   CA   C    106.20  3.000
 KH3  CB   CA   C    109.83  3.000
 KH3  N    CA   C    109.52  3.000
 KH3  H3   N    H2   105.39  3.000
 KH3  H3   N    CA   109.98  3.000
 KH3  H2   N    CA   108.59  3.000
 KH3  H6   CB   H5   106.39  3.000
 KH3  H6   CB   CG   110.12  3.000
 KH3  H5   CB   CG   107.89  3.000
 KH3  H6   CB   CA   109.91  3.000
 KH3  H5   CB   CA   109.14  3.000
 KH3  CG   CB   CA   113.14  3.000
 KH3  H8   CG   H7   105.44  3.000
 KH3  H8   CG   ND   112.67  3.000
 KH3  H7   CG   ND   108.11  3.000
 KH3  H8   CG   CB   108.14  3.000
 KH3  H7   CG   CB   108.84  3.000
 KH3  ND   CG   CB   113.31  3.000
 KH3  C5'  ND   CE   114.22  3.000
 KH3  CE   ND   CG   115.22  3.000
 KH3  C5'  ND   CG   113.40  3.000
 KH3  H11  CE   H10  105.60  3.000
 KH3  H11  CE   C11  108.48  3.000
 KH3  H10  CE   C11  108.99  3.000
 KH3  H11  CE   ND   108.14  3.000
 KH3  H10  CE   ND   108.88  3.000
 KH3  C11  CE   ND   116.22  3.000
 KH3  H13  C11  H12  106.26  3.000
 KH3  H13  C11  N12  112.46  3.000
 KH3  H12  C11  N12  108.27  3.000
 KH3  H13  C11  CE   110.35  3.000
 KH3  H12  C11  CE   109.39  3.000
 KH3  N12  C11  CE   109.97  3.000
 KH3  H14  N12  C13  108.57  3.000
 KH3  H14  N12  C11  108.58  3.000
 KH3  C13  N12  C11  113.16  3.000
 KH3  H17  C13  H16  106.18  3.000
 KH3  H17  C13  C14  110.10  3.000
 KH3  H16  C13  C14  109.15  3.000
 KH3  H17  C13  N12  112.22  3.000
 KH3  H16  C13  N12  107.93  3.000
 KH3  C14  C13  N12  111.07  3.000
 KH3  H19  C14  H18  106.31  3.000
 KH3  H19  C14  C15  109.07  3.000
 KH3  H18  C14  C15  109.60  3.000
 KH3  H19  C14  C13  108.08  3.000
 KH3  H18  C14  C13  109.42  3.000
 KH3  C15  C14  C13  114.06  3.000
 KH3  H21  C15  H20  105.94  3.000
 KH3  H21  C15  C16  109.40  3.000
 KH3  H20  C15  C16  109.16  3.000
 KH3  H21  C15  C14  108.30  3.000
 KH3  H20  C15  C14  109.07  3.000
 KH3  C16  C15  C14  114.62  3.000
 KH3  H23  C16  H22  106.06  3.000
 KH3  H23  C16  C17  108.64  3.000
 KH3  H22  C16  C17  109.27  3.000
 KH3  H23  C16  C15  109.58  3.000
 KH3  H22  C16  C15  109.29  3.000
 KH3  C17  C16  C15  113.72  3.000
 KH3  H25  C17  H24  105.92  3.000
 KH3  H25  C17  C18  108.91  3.000
 KH3  H24  C17  C18  109.56  3.000
 KH3  H25  C17  C16  108.88  3.000
 KH3  H24  C17  C16  109.22  3.000
 KH3  C18  C17  C16  114.02  3.000
 KH3  H28  C18  H27  107.54  3.000
 KH3  H28  C18  H26  107.32  3.000
 KH3  H27  C18  H26  107.59  3.000
 KH3  H28  C18  C17  112.02  3.000
 KH3  H27  C18  C17  110.96  3.000
 KH3  H26  C18  C17  111.21  3.000
 KH3  H30  C5'  H29  105.39  3.000
 KH3  H30  C5'  C4'  110.07  3.000
 KH3  H29  C5'  C4'  106.43  3.000
 KH3  H30  C5'  ND   112.01  3.000
 KH3  H29  C5'  ND   109.58  3.000
 KH3  C4'  C5'  ND   112.94  3.000
 KH3  H31  C4'  C3'  109.60  3.000
 KH3  H31  C4'  O4'  109.00  3.000
 KH3  C3'  C4'  O4'  104.07  3.000
 KH3  H31  C4'  C5'  108.65  3.000
 KH3  C3'  C4'  C5'  114.41  3.000
 KH3  O4'  C4'  C5'  110.96  3.000
 KH3  C1'  O4'  C4'  111.31  3.000
 KH3  H32  C1'  N9   107.15  3.000
 KH3  H32  C1'  C2'  111.41  3.000
 KH3  N9   C1'  C2'  111.43  3.000
 KH3  H32  C1'  O4'  110.84  3.000
 KH3  C2'  C1'  O4'  106.94  3.000
 KH3  N9   C1'  O4'  109.09  3.000
 KH3  H33  C2'  C3'  112.71  3.000
 KH3  H33  C2'  O2'  111.95  3.000
 KH3  C3'  C2'  O2'  111.81  3.000
 KH3  H33  C2'  C1'  111.91  3.000
 KH3  C3'  C2'  C1'  100.90  3.000
 KH3  O2'  C2'  C1'  106.92  3.000
 KH3  H34  O2'  C2'  108.64  3.000
 KH3  H35  C3'  O3'  111.36  3.000
 KH3  H35  C3'  C2'  108.79  3.000
 KH3  O3'  C3'  C2'  110.42  3.000
 KH3  H35  C3'  C4'  109.48  3.000
 KH3  O3'  C3'  C4'  114.65  3.000
 KH3  C2'  C3'  C4'  101.62  3.000
 KH3  H36  O3'  C3'  109.49  3.000
 KH3  C4   N9   C8   106.23  3.000
 KH3  C8   N9   C1'  129.02  3.000
 KH3  C4   N9   C1'  124.75  3.000
 KH3  H37  C8   N7   124.51  3.000
 KH3  H37  C8   N9   122.17  3.000
 KH3  N7   C8   N9   113.32  3.000
 KH3  C5   N7   C8   104.42  3.000
 KH3  C4   C5   C6   116.16  3.000
 KH3  C4   C5   N7   110.73  3.000
 KH3  C6   C5   N7   133.11  3.000
 KH3  N1   C6   N6   119.32  3.000
 KH3  N6   C6   C5   122.80  3.000
 KH3  N1   C6   C5   117.88  3.000
 KH3  H39  N6   H38  118.36  3.000
 KH3  H39  N6   C6   121.26  3.000
 KH3  H38  N6   C6   120.37  3.000
 KH3  N3   C4   C5   126.72  3.000
 KH3  C5   C4   N9   105.30  3.000
 KH3  N3   C4   N9   127.98  3.000
 KH3  C2   N3   C4   111.51  3.000
 KH3  H40  C2   N1   115.39  3.000
 KH3  H40  C2   N3   116.15  3.000
 KH3  N1   C2   N3   128.46  3.000
 KH3  C2   N1   C6   119.26  3.000
 KH3  H41  OXT  C    110.05  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
 KH3  CONST_01  C2   N3   C4   N9    180.00   0.0  0
 KH3  CONST_02  C6   C5   C4   N9    180.00   0.0  0
 KH3  CONST_03  N7   C5   C4   N9      0.00   0.0  0
 KH3  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 KH3  CONST_05  C6   C5   N7   C8    180.00   0.0  0
 KH3  CONST_06  C4   C5   N7   C8      0.00   0.0  0
 KH3  CONST_07  N3   C4   N9   C8    180.00   0.0  0
 KH3  CONST_08  C5   C4   N9   C8      0.00   0.0  0
 KH3  CONST_09  N1   C6   C5   N7    180.00   0.0  0
 KH3  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 KH3  CONST_11  C4   N9   C8   N7      0.00   0.0  0
 KH3  CONST_12  C2   N1   C6   C5      0.00   0.0  0
 KH3  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 KH3  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 KH3  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 KH3  CONST_16  N1   C2   N3   C4      0.00   0.0  0
 KH3  CONST_17  N1   C6   C5   C4      0.00   0.0  0
 KH3  CONST_18  N3   C4   N9   C1'     0.00   0.0  0
 KH3  CONST_19  C5   C4   N9   C1'   180.00   0.0  0
 KH3  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 KH3  CONST_21  N6   C6   C5   N7      0.00   0.0  0
 KH3  CONST_22  C2   N1   C6   N6    180.00   0.0  0
 KH3  CONST_23  C4   C5   C6   N6    180.00   0.0  0
 KH3  CONST_24  H37  C8   N9   C1'     0.00   0.0  0
 KH3  CONST_25  H40  C2   N1   C6    180.00   0.0  0
 KH3  CONST_26  H38  N6   C6   C5    180.00   0.0  0
 KH3  CONST_27  H39  N6   C6   C5      0.00   0.0  0
 KH3  CONST_28  H41  OXT  C    O       0.00   0.0  0
 KH3  Var_01    C4'  C5'  ND   CG    -99.29  30.0  3
 KH3  Var_02    ND   CG   CB   CA    -52.75  30.0  3
 KH3  Var_03    C5'  ND   CG   CB    165.26  30.0  3
 KH3  Var_04    C11  CE   ND   CG    -63.18  30.0  3
 KH3  Var_05    N12  C11  CE   ND   -176.95  30.0  3
 KH3  Var_06    C13  N12  C11  CE    176.03  30.0  3
 KH3  Var_07    C14  C13  N12  C11   178.36  30.0  3
 KH3  Var_08    C15  C14  C13  N12   170.00  30.0  3
 KH3  Var_09    C16  C15  C14  C13    64.49  30.0  3
 KH3  Var_10    C17  C16  C15  C14   179.96  30.0  1
 KH3  Var_11    C18  C17  C16  C15   -64.70  30.0  3
 KH3  Var_12    H26  C18  C17  C16  -177.19  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
 KH3  chir_01  CA   N    C    CB   positiv
 KH3  chir_02  C4'  O4'  C5'  C3'  positiv
 KH3  chir_03  C1'  O4'  N9   C2'  negativ
 KH3  chir_04  C2'  O2'  C1'  C3'  negativ
 KH3  chir_05  C3'  O3'  C4'  C2'  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
 KH3  plan-1  C1'  0.020
 KH3  plan-1  N9   0.020
 KH3  plan-1  C8   0.020
 KH3  plan-1  N7   0.020
 KH3  plan-1  C5   0.020
 KH3  plan-1  C6   0.020
 KH3  plan-1  N6   0.020
 KH3  plan-1  C4   0.020
 KH3  plan-1  N3   0.020
 KH3  plan-1  C2   0.020
 KH3  plan-1  N1   0.020
 KH3  plan-1  H37  0.020
 KH3  plan-1  H40  0.020
 KH3  plan-2  C6   0.020
 KH3  plan-2  N6   0.020
 KH3  plan-2  H38  0.020
 KH3  plan-2  H39  0.020
 KH3  plan-3  O    0.020
 KH3  plan-3  C    0.020
 KH3  plan-3  CA   0.020
 KH3  plan-3  OXT  0.020
 KH3  plan-3  H41  0.020

