# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 14:41:04 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[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
 K3K  K3K  (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol  ligand  67  41  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K3K
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
 K3K  C2   C  CR16  0   0.048   6.5886   2.2887   1.5948
 K3K  C4   C  CR56  0   0.497   4.9822   1.3494   0.4295
 K3K  N1   N  N     0  -0.471   7.1813   2.8250   0.5321
 K3K  C8   C  CR5   0   0.287   3.7632   0.7247  -1.2805
 K3K  C6   C  CR6   0   0.453   6.6549   2.6203  -0.6802
 K3K  N3   N  N     0  -0.463   5.4964   1.5444   1.6395
 K3K  C5   C  CR56  0  -0.011   5.4862   1.8370  -0.7644
 K3K  N6   N  NH2   0  -0.813   7.2427   3.1540  -1.7486
 K3K  N7   N  N     0  -0.440   4.7163   1.4382  -1.8170
 K3K  C1'  C  CH1   0   0.202   3.0906  -0.1262   1.0406
 K3K  C1B  C  CR6   0   0.458  -5.8582   2.6928   1.0918
 K3K  C1P  C  CR15  0   0.178  -3.2111  -1.3288   0.5397
 K3K  C2'  C  CH1   0  -0.017   1.5747   0.0413   0.9967
 K3K  C2P  C  CR15  0  -0.041  -4.1851  -2.3554  -0.0342
 K3K  C3'  C  CH1   0  -0.074   1.1435  -1.2044   1.7767
 K3K  C3B  C  CR16  0   0.040  -6.5379   0.8392   2.2746
 K3K  C3P  C  CR15  0  -0.043  -3.7029  -2.4327  -1.4869
 K3K  C4'  C  CH1   0  -0.010   2.1948  -2.2352   1.3273
 K3K  C4P  C  CR15  0   0.004  -2.1912  -2.2818  -1.3230
 K3K  C5'  C  CH2   0  -0.173   1.6819  -3.1806   0.2660
 K3K  C5B  C  CR56  0   0.488  -4.7724   0.5857   0.9949
 K3K  C5P  C  CH2   0  -0.142  -1.5344  -1.6343  -2.5181
 K3K  C6B  C  CR56  0  -0.002  -4.8167   1.9037   0.5682
 K3K  C81  C  CSP   0   0.145   2.7086   0.1398  -2.0186
 K3K  C82  C  CSP   0   0.035   1.7737  -0.3035  -2.6311
 K3K  C83  C  CH2   0  -0.319   0.5608  -0.8255  -3.2440
 K3K  C8B  C  CR15  0   0.099  -3.1466   1.0412  -0.3920
 K3K  N1B  N  NH2   0  -0.816  -6.0216   3.9760   0.7692
 K3K  N2B  N  N     0  -0.474  -6.7076   2.1188   1.9511
 K3K  N4B  N  N     0  -0.460  -5.6089   0.0002   1.8510
 K3K  N7B  N  N     0  -0.449  -3.7906   2.1685  -0.2985
 K3K  N9   N  NR5   0  -0.591   3.8632   0.6379   0.0948
 K3K  N9B  N  NR5   0  -0.539  -3.6977   0.0378   0.3580
 K3K  O2'  O  OH1   0  -0.651   1.2212   1.2731   1.5413
 K3K  O2P  O  OH1   0  -0.664  -3.9583  -3.5656   0.6330
 K3K  O3'  O  OH1   0  -0.668   1.2263  -0.9089   3.1469
 K3K  O4'  O  O2    0  -0.492   3.3103  -1.4908   0.8245
 K3K  O4P  O  O     0  -0.485  -2.0153  -1.4790  -0.1570
 K3K  O5'  O  OH1   0  -0.672   2.7185  -4.0658  -0.0857
 K3K  O5P  O  O2    0  -0.472  -0.1773  -1.4362  -2.2174
 K3K  H1   H  HCR6  0   0.255   7.0672   2.4908   2.5468
 K3K  H2   H  HNH2  0   0.407   8.0812   3.6995  -1.6470
 K3K  H3   H  HNH2  0   0.414   6.8705   3.0179  -2.6720
 K3K  H4   H  HCH1  0   0.258   3.4553   0.1934   2.0246
 K3K  H5   H  HCR5  0   0.287  -3.0473  -1.4808   1.6099
 K3K  H6   H  HCH1  0   0.258   1.2104  -0.0721  -0.0296
 K3K  H7   H  HCR5  0   0.264  -5.2291  -2.0324   0.0486
 K3K  H8   H  HCH1  0   0.257   0.1309  -1.5209   1.4968
 K3K  H9   H  HCR6  0   0.252  -7.2595   0.4371   2.9780
 K3K  H10  H  HCR5  0   0.252  -4.1086  -1.5791  -2.0452
 K3K  H11  H  HCH1  0   0.246   2.5263  -2.8230   2.1922
 K3K  H12  H  HCR5  0   0.251  -1.7369  -3.2635  -1.1442
 K3K  H13  H  HCH2  0   0.200   0.8192  -3.7121   0.6910
 K3K  H14  H  HCH2  0   0.217   1.3176  -2.6140  -0.5980
 K3K  H15  H  HCH2  0   0.233  -1.6681  -2.2947  -3.3854
 K3K  H16  H  HCH2  0   0.209  -2.0255  -0.6806  -2.7577
 K3K  H17  H  HCH2  0   0.255   0.0099   0.0072  -3.7013
 K3K  H18  H  HCH2  0   0.259   0.8030  -1.5279  -4.0517
 K3K  H19  H  HCR5  0   0.295  -2.2593   0.8903  -0.9859
 K3K  H20  H  HNH2  0   0.412  -5.4196   4.4251   0.1020
 K3K  H21  H  HNH2  0   0.404  -6.7846   4.5045   1.1555
 K3K  H22  H  HOH1  0   0.457   0.2839   1.4259   1.3890
 K3K  H23  H  HOH1  0   0.452  -4.1359  -4.2821   0.0107
 K3K  H24  H  HOH1  0   0.457   0.9858  -1.6987   3.6412
 K3K  H26  H  HOH1  0   0.457   2.3929  -4.6404  -0.7840
 K3K  O3P  O  OH1   0  -0.656  -3.9991  -3.6456  -2.1186
 K3K  H25  H  HOH1  0   0.470  -4.8953  -3.6040  -2.4680

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
 K3K  N1B  C1B  single    1.333  0.020  1.333
 K3K  N7B  C6B  aromatic  1.369  0.020  1.369
 K3K  N7B  C8B  aromatic  1.302  0.020  1.302
 K3K  C1B  C6B  aromatic  1.408  0.020  1.408
 K3K  C1B  N2B  aromatic  1.338  0.020  1.338
 K3K  C6B  C5B  aromatic  1.386  0.020  1.386
 K3K  C8B  N9B  aromatic  1.369  0.020  1.369
 K3K  N2B  C3B  aromatic  1.331  0.020  1.331
 K3K  C2P  O2P  single    1.400  0.020  1.400
 K3K  C2P  C3P  single    1.533  0.020  1.533
 K3K  C2P  C1P  single    1.527  0.020  1.527
 K3K  O3P  C3P  single    1.399  0.020  1.399
 K3K  C5B  N9B  aromatic  1.364  0.020  1.364
 K3K  C5B  N4B  aromatic  1.332  0.020  1.332
 K3K  C3P  C4P  single    1.528  0.020  1.528
 K3K  N9B  C1P  single    1.462  0.020  1.462
 K3K  C3B  N4B  aromatic  1.322  0.020  1.322
 K3K  C1P  O4P  single    1.392  0.020  1.392
 K3K  O4P  C4P  single    1.426  0.020  1.426
 K3K  C4P  C5P  single    1.510  0.020  1.510
 K3K  C5P  O5P  single    1.404  0.020  1.404
 K3K  N6   C6   single    1.331  0.020  1.331
 K3K  C6   N1   aromatic  1.337  0.020  1.337
 K3K  C6   C5   aromatic  1.409  0.020  1.409
 K3K  O5P  C83  single    1.404  0.020  1.404
 K3K  N1   C2   aromatic  1.330  0.020  1.330
 K3K  N7   C5   aromatic  1.364  0.020  1.364
 K3K  N7   C8   aromatic  1.306  0.020  1.306
 K3K  C5   C4   aromatic  1.385  0.020  1.385
 K3K  O5'  C5'  single    1.408  0.020  1.408
 K3K  C8   C81  single    1.414  0.020  1.414
 K3K  C8   N9   aromatic  1.382  0.020  1.382
 K3K  C81  C82  triple    1.202  0.020  1.202
 K3K  C82  C83  single    1.456  0.020  1.456
 K3K  C2   N3   aromatic  1.322  0.020  1.322
 K3K  C4   N9   aromatic  1.368  0.020  1.368
 K3K  C4   N3   aromatic  1.329  0.020  1.329
 K3K  O4'  C4'  single    1.432  0.020  1.432
 K3K  O4'  C1'  single    1.399  0.020  1.399
 K3K  C5'  C4'  single    1.511  0.020  1.511
 K3K  N9   C1'  single    1.441  0.020  1.441
 K3K  C4'  C3'  single    1.539  0.020  1.539
 K3K  C1'  C2'  single    1.526  0.020  1.526
 K3K  C2'  C3'  single    1.532  0.020  1.532
 K3K  C2'  O2'  single    1.392  0.020  1.392
 K3K  C3'  O3'  single    1.404  0.020  1.404
 K3K  C2   H1   single    0.930  0.020  1.080
 K3K  N6   H2   single    0.860  0.020  1.020
 K3K  N6   H3   single    0.860  0.020  1.020
 K3K  C1'  H4   single    0.970  0.020  1.090
 K3K  C1P  H5   single    0.970  0.020  1.090
 K3K  C2'  H6   single    0.970  0.020  1.090
 K3K  C2P  H7   single    0.970  0.020  1.090
 K3K  C3'  H8   single    0.970  0.020  1.090
 K3K  C3B  H9   single    0.930  0.020  1.080
 K3K  C3P  H10  single    0.970  0.020  1.090
 K3K  C4'  H11  single    0.970  0.020  1.090
 K3K  C4P  H12  single    0.970  0.020  1.090
 K3K  C5'  H13  single    0.970  0.020  1.090
 K3K  C5'  H14  single    0.970  0.020  1.090
 K3K  C5P  H15  single    0.970  0.020  1.090
 K3K  C5P  H16  single    0.970  0.020  1.090
 K3K  C83  H17  single    0.970  0.020  1.090
 K3K  C83  H18  single    0.970  0.020  1.090
 K3K  C8B  H19  single    0.930  0.020  1.080
 K3K  N1B  H20  single    0.860  0.020  1.020
 K3K  N1B  H21  single    0.860  0.020  1.020
 K3K  O2'  H22  single    0.850  0.020  0.980
 K3K  O2P  H23  single    0.850  0.020  0.980
 K3K  O3'  H24  single    0.850  0.020  0.980
 K3K  O3P  H25  single    0.850  0.020  0.980
 K3K  O5'  H26  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
 K3K  H1   C2   N3   116.08  3.000
 K3K  H1   C2   N1   115.45  3.000
 K3K  N3   C2   N1   128.47  3.000
 K3K  N9   C4   C5   105.67  3.000
 K3K  N9   C4   N3   128.00  3.000
 K3K  C5   C4   N3   126.33  3.000
 K3K  C6   N1   C2   119.16  3.000
 K3K  N9   C8   C81  123.20  3.000
 K3K  N9   C8   N7   112.98  3.000
 K3K  C81  C8   N7   123.78  3.000
 K3K  N6   C6   C5   122.75  3.000
 K3K  C5   C6   N1   117.75  3.000
 K3K  N6   C6   N1   119.50  3.000
 K3K  C4   N3   C2   111.80  3.000
 K3K  N7   C5   C6   132.59  3.000
 K3K  N7   C5   C4   110.92  3.000
 K3K  C6   C5   C4   116.49  3.000
 K3K  H3   N6   H2   118.38  3.000
 K3K  H3   N6   C6   121.32  3.000
 K3K  H2   N6   C6   120.31  3.000
 K3K  C5   N7   C8   104.76  3.000
 K3K  H4   C1'  O4'  111.75  3.000
 K3K  H4   C1'  N9   104.85  3.000
 K3K  O4'  C1'  N9   109.37  3.000
 K3K  H4   C1'  C2'  108.91  3.000
 K3K  N9   C1'  C2'  117.11  3.000
 K3K  O4'  C1'  C2'  104.99  3.000
 K3K  N2B  C1B  N1B  119.38  3.000
 K3K  N2B  C1B  C6B  117.91  3.000
 K3K  N1B  C1B  C6B  122.71  3.000
 K3K  H5   C1P  O4P  110.25  3.000
 K3K  H5   C1P  N9B  107.55  3.000
 K3K  O4P  C1P  N9B  108.94  3.000
 K3K  H5   C1P  C2P  111.71  3.000
 K3K  O4P  C1P  C2P  106.70  3.000
 K3K  N9B  C1P  C2P  111.68  3.000
 K3K  H6   C2'  O2'  111.95  3.000
 K3K  H6   C2'  C3'  107.42  3.000
 K3K  O2'  C2'  C3'  116.67  3.000
 K3K  H6   C2'  C1'  110.25  3.000
 K3K  O2'  C2'  C1'  109.76  3.000
 K3K  C3'  C2'  C1'  100.12  3.000
 K3K  H7   C2P  O2P  111.90  3.000
 K3K  H7   C2P  C3P  112.72  3.000
 K3K  O2P  C2P  C3P  110.92  3.000
 K3K  H7   C2P  C1P  112.40  3.000
 K3K  C3P  C2P  C1P  100.92  3.000
 K3K  O2P  C2P  C1P  107.37  3.000
 K3K  H8   C3'  O3'  111.35  3.000
 K3K  H8   C3'  C4'  111.26  3.000
 K3K  O3'  C3'  C4'  112.68  3.000
 K3K  H8   C3'  C2'  111.38  3.000
 K3K  O3'  C3'  C2'  108.01  3.000
 K3K  C4'  C3'  C2'  101.75  3.000
 K3K  H9   C3B  N4B  116.11  3.000
 K3K  H9   C3B  N2B  115.42  3.000
 K3K  N4B  C3B  N2B  128.47  3.000
 K3K  H10  C3P  O3P  111.48  3.000
 K3K  H10  C3P  C4P  110.09  3.000
 K3K  O3P  C3P  C4P  110.09  3.000
 K3K  H10  C3P  C2P  109.06  3.000
 K3K  C4P  C3P  C2P  101.81  3.000
 K3K  O3P  C3P  C2P  113.89  3.000
 K3K  H11  C4'  O4'  108.65  3.000
 K3K  H11  C4'  C5'  108.73  3.000
 K3K  O4'  C4'  C5'  110.06  3.000
 K3K  H11  C4'  C3'  109.57  3.000
 K3K  C5'  C4'  C3'  113.09  3.000
 K3K  O4'  C4'  C3'  106.64  3.000
 K3K  H12  C4P  O4P  108.63  3.000
 K3K  H12  C4P  C5P  109.44  3.000
 K3K  O4P  C4P  C5P  110.61  3.000
 K3K  H12  C4P  C3P  109.81  3.000
 K3K  C5P  C4P  C3P  112.82  3.000
 K3K  O4P  C4P  C3P  105.39  3.000
 K3K  H14  C5'  H13  107.11  3.000
 K3K  H14  C5'  O5'  111.90  3.000
 K3K  H13  C5'  O5'  111.75  3.000
 K3K  H14  C5'  C4'  110.07  3.000
 K3K  H13  C5'  C4'  107.31  3.000
 K3K  O5'  C5'  C4'  108.60  3.000
 K3K  N9B  C5B  N4B  128.18  3.000
 K3K  N4B  C5B  C6B  126.55  3.000
 K3K  N9B  C5B  C6B  105.28  3.000
 K3K  H16  C5P  H15  107.16  3.000
 K3K  H16  C5P  O5P  110.86  3.000
 K3K  H15  C5P  O5P  111.81  3.000
 K3K  H16  C5P  C4P  110.50  3.000
 K3K  H15  C5P  C4P  108.32  3.000
 K3K  O5P  C5P  C4P  108.16  3.000
 K3K  N7B  C6B  C5B  110.78  3.000
 K3K  C5B  C6B  C1B  116.25  3.000
 K3K  N7B  C6B  C1B  132.96  3.000
 K3K  C82  C81  C8   180.00  3.000
 K3K  C83  C82  C81  180.00  3.000
 K3K  H18  C83  H17  106.83  3.000
 K3K  H18  C83  O5P  112.07  3.000
 K3K  H17  C83  O5P  111.75  3.000
 K3K  H18  C83  C82  110.83  3.000
 K3K  H17  C83  C82  108.75  3.000
 K3K  O5P  C83  C82  106.63  3.000
 K3K  H19  C8B  N9B  122.04  3.000
 K3K  H19  C8B  N7B  124.60  3.000
 K3K  N9B  C8B  N7B  113.35  3.000
 K3K  H21  N1B  H20  118.36  3.000
 K3K  H21  N1B  C1B  120.40  3.000
 K3K  H20  N1B  C1B  121.16  3.000
 K3K  C3B  N2B  C1B  119.20  3.000
 K3K  C5B  N4B  C3B  111.62  3.000
 K3K  C8B  N7B  C6B  104.40  3.000
 K3K  C1'  N9   C8   130.40  3.000
 K3K  C1'  N9   C4   123.64  3.000
 K3K  C8   N9   C4   105.67  3.000
 K3K  C8B  N9B  C5B  106.18  3.000
 K3K  C5B  N9B  C1P  125.43  3.000
 K3K  C8B  N9B  C1P  128.27  3.000
 K3K  H22  O2'  C2'  109.03  3.000
 K3K  H23  O2P  C2P  107.72  3.000
 K3K  H24  O3'  C3'  108.29  3.000
 K3K  C4'  O4'  C1'  109.29  3.000
 K3K  C4P  O4P  C1P  111.33  3.000
 K3K  H26  O5'  C5'  107.94  3.000
 K3K  C83  O5P  C5P  114.39  3.000
 K3K  H25  O3P  C3P  108.87  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
 K3K  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 K3K  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 K3K  CONST_03  N9   C4   N3   C2   180.00   0.0  0
 K3K  CONST_04  N1   C6   C5   C4     0.00   0.0  0
 K3K  CONST_05  C8   N7   C5   C4     0.00   0.0  0
 K3K  CONST_06  N7   C8   N9   C4     0.00   0.0  0
 K3K  CONST_07  N1   C2   N3   C4     0.00   0.0  0
 K3K  CONST_08  N7   C5   C6   N1   180.00   0.0  0
 K3K  CONST_09  C6   C5   N7   C8   180.00   0.0  0
 K3K  CONST_10  C5   C4   N9   C8     0.00   0.0  0
 K3K  CONST_11  N3   C4   N9   C8   180.00   0.0  0
 K3K  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 K3K  CONST_13  N9   C4   C5   C6   180.00   0.0  0
 K3K  CONST_14  N3   C4   C5   C6     0.00   0.0  0
 K3K  CONST_15  N7   C5   C4   N3   180.00   0.0  0
 K3K  CONST_16  N9   C8   N7   C5     0.00   0.0  0
 K3K  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 K3K  CONST_18  C8B  N7B  C6B  C1B  180.00   0.0  0
 K3K  CONST_19  N9B  C5B  C6B  C1B  180.00   0.0  0
 K3K  CONST_20  N4B  C5B  C6B  C1B    0.00   0.0  0
 K3K  CONST_21  N4B  C3B  N2B  C1B    0.00   0.0  0
 K3K  CONST_22  C6B  C1B  N2B  C3B    0.00   0.0  0
 K3K  CONST_23  C6B  C5B  N4B  C3B    0.00   0.0  0
 K3K  CONST_24  N9B  C5B  N4B  C3B  180.00   0.0  0
 K3K  CONST_25  C8B  N7B  C6B  C5B    0.00   0.0  0
 K3K  CONST_26  N2B  C1B  C6B  C5B    0.00   0.0  0
 K3K  CONST_27  N7B  C8B  N9B  C5B    0.00   0.0  0
 K3K  CONST_28  N2B  C3B  N4B  C5B    0.00   0.0  0
 K3K  CONST_29  N9B  C8B  N7B  C6B    0.00   0.0  0
 K3K  CONST_30  C8B  N9B  C5B  C6B    0.00   0.0  0
 K3K  CONST_31  N4B  C5B  N9B  C8B  180.00   0.0  0
 K3K  CONST_32  N7B  C6B  C1B  N2B  180.00   0.0  0
 K3K  CONST_33  N7B  C6B  C5B  N4B  180.00   0.0  0
 K3K  CONST_34  N9B  C5B  C6B  N7B    0.00   0.0  0
 K3K  CONST_35  C1'  N9   C4   N3     0.00   0.0  0
 K3K  CONST_36  C1'  N9   C4   C5   180.00   0.0  0
 K3K  CONST_37  C1'  N9   C8   N7   180.00   0.0  0
 K3K  CONST_38  N7B  C8B  N9B  C1P  180.00   0.0  0
 K3K  CONST_39  C6B  C5B  N9B  C1P  180.00   0.0  0
 K3K  CONST_40  N4B  C5B  N9B  C1P    0.00   0.0  0
 K3K  CONST_41  N6   C6   N1   C2   180.00   0.0  0
 K3K  CONST_42  N6   C6   C5   C4   180.00   0.0  0
 K3K  CONST_43  C81  C8   N9   C4   180.00   0.0  0
 K3K  CONST_44  C81  C8   N7   C5   180.00   0.0  0
 K3K  CONST_45  N7   C5   C6   N6     0.00   0.0  0
 K3K  CONST_46  C81  C8   N9   C1'    0.00   0.0  0
 K3K  CONST_47  N1B  C1B  N2B  C3B  180.00   0.0  0
 K3K  CONST_48  N1B  C1B  C6B  C5B  180.00   0.0  0
 K3K  CONST_49  N7B  C6B  C1B  N1B    0.00   0.0  0
 K3K  CONST_50  H1   C2   N3   C4   180.00   0.0  0
 K3K  CONST_51  H9   C3B  N2B  C1B  180.00   0.0  0
 K3K  CONST_52  H19  C8B  N9B  C1P    0.00   0.0  0
 K3K  CONST_53  H2   N6   C6   N1     0.00   0.0  0
 K3K  CONST_54  H3   N6   C6   N1   180.00   0.0  0
 K3K  CONST_55  H20  N1B  C1B  C6B    0.00   0.0  0
 K3K  CONST_56  H21  N1B  C1B  C6B  180.00   0.0  0
 K3K  Var_01    C82  C83  O5P  C5P  161.56  30.0  3
 K3K  Var_02    O5P  C83  C82  C81  -28.91  30.0  3
 K3K  Var_03    H15  C5P  O5P  C83   61.36  30.0  1

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
 K3K  chir_01  C1'  O4'  N9   C2'  negativ
 K3K  chir_02  C1P  C2P  N9B  O4P  positiv
 K3K  chir_03  C2'  C1'  C3'  O2'  negativ
 K3K  chir_04  C2P  O2P  C1P  C3P  negativ
 K3K  chir_05  C3'  C4'  C2'  O3'  positiv
 K3K  chir_06  C3P  C2P  O3P  C4P  positiv
 K3K  chir_07  C4'  O4'  C5'  C3'  positiv
 K3K  chir_08  C4P  C3P  O4P  C5P  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
 K3K  plan-1  C6   0.020
 K3K  plan-1  N6   0.020
 K3K  plan-1  H2   0.020
 K3K  plan-1  H3   0.020
 K3K  plan-2  C2   0.020
 K3K  plan-2  C4   0.020
 K3K  plan-2  N1   0.020
 K3K  plan-2  C8   0.020
 K3K  plan-2  C6   0.020
 K3K  plan-2  N3   0.020
 K3K  plan-2  C5   0.020
 K3K  plan-2  N6   0.020
 K3K  plan-2  N7   0.020
 K3K  plan-2  C1'  0.020
 K3K  plan-2  C81  0.020
 K3K  plan-2  C82  0.020
 K3K  plan-2  N9   0.020
 K3K  plan-2  H1   0.020
 K3K  plan-3  C1B  0.020
 K3K  plan-3  C1P  0.020
 K3K  plan-3  C3B  0.020
 K3K  plan-3  C5B  0.020
 K3K  plan-3  C6B  0.020
 K3K  plan-3  C8B  0.020
 K3K  plan-3  N1B  0.020
 K3K  plan-3  N2B  0.020
 K3K  plan-3  N4B  0.020
 K3K  plan-3  N7B  0.020
 K3K  plan-3  N9B  0.020
 K3K  plan-3  H9   0.020
 K3K  plan-3  H19  0.020
 K3K  plan-4  C1B  0.020
 K3K  plan-4  N1B  0.020
 K3K  plan-4  H20  0.020
 K3K  plan-4  H21  0.020

