# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 12:34:25 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[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]oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
#
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
 K3E  K3E  (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[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]oxolane-3,4-diol  ligand  68  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_K3E
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
 K3E  C2   C  CR16  0   0.041   6.7638  -0.3383   2.5204
 K3E  C4   C  CR56  0   0.489   5.1762  -0.2972   1.0075
 K3E  C5   C  CR56  0  -0.002   5.5415  -1.5318   0.4963
 K3E  C6   C  CR6   0   0.458   6.6348  -2.1618   1.1201
 K3E  N9   N  NR5   0  -0.537   4.1094   0.1013   0.2570
 K3E  C1'  C  CH1   0   0.183   3.3945   1.3540   0.4409
 K3E  C2'  C  CH1   0  -0.040   4.1215   2.5323  -0.2021
 K3E  C3'  C  CH1   0  -0.037   3.4952   2.5412  -1.6004
 K3E  C4'  C  CH1   0   0.010   2.0481   2.1643  -1.2938
 K3E  C5'  C  CH2   0  -0.143   1.3489   1.5152  -2.4613
 K3E  C8   C  CR15  0   0.103   3.8870  -0.8971  -0.6526
 K3E  CAP  C  CH2   0  -0.318  -0.7160   0.5574  -3.0689
 K3E  CAQ  C  CSP   0   0.035  -1.9644   0.1266  -2.4542
 K3E  CAR  C  CSP   0   0.144  -2.9609  -0.2387  -1.8882
 K3E  CAS  C  CR5   0   0.278  -4.1305  -0.7230  -1.2561
 K3E  CAU  C  CR56  0   0.500  -5.5428  -1.2681   0.3269
 K3E  CAW  C  CR16  0   0.048  -7.3358  -2.0522   1.3224
 K3E  CAY  C  CR6   0   0.453  -7.2824  -2.2377  -0.9696
 K3E  CAZ  C  CR56  0  -0.012  -6.0200  -1.6127  -0.9273
 K3E  CBC  C  CR15  0   0.194  -3.4797  -0.1459   1.1457
 K3E  CBE  C  CR15  0   0.027  -2.0592   1.6457   1.3651
 K3E  CBF  C  CH2   0  -0.307  -1.6902   2.9565   0.7108
 K3E  CBH  C  CR15  0  -0.023  -1.1633   0.4733   0.9793
 K3E  CBJ  C  CR15  0  -0.057  -2.0594  -0.7424   1.2525
 K3E  N1   N  N     0  -0.473   7.2252  -1.5263   2.1387
 K3E  N3   N  N     0  -0.459   5.7534   0.3501   2.0175
 K3E  N6   N  NH2   0  -0.815   7.1032  -3.3481   0.7309
 K3E  N7   N  N     0  -0.449   4.7213  -1.8889  -0.5412
 K3E  NAT  N  NR5   0  -0.581  -4.3202  -0.6994   0.1104
 K3E  NAV  N  N     0  -0.463  -6.1629  -1.4641   1.4865
 K3E  NAX  N  N     0  -0.472  -7.9153  -2.4424   0.1905
 K3E  NBA  N  N     0  -0.440  -5.1308  -1.2638  -1.8999
 K3E  NBB  N  NH2   0  -0.813  -7.8553  -2.6236  -2.1076
 K3E  NBG  N  NH2   0  -0.802  -2.5404   4.0400   1.1736
 K3E  O2'  O  OH1   0  -0.661   3.7710   3.6838   0.5113
 K3E  O3'  O  OH1   0  -0.654   3.5456   3.7848  -2.2352
 K3E  O4'  O  O2    0  -0.530   2.1440   1.2601  -0.1858
 K3E  O5'  O  O2    0  -0.476   0.0116   1.2733  -2.1043
 K3E  OBD  O  O     0  -0.497  -3.3452   1.2315   0.9194
 K3E  OBI  O  OH1   0  -0.692   0.0351   0.4251   1.7032
 K3E  OBK  O  OH1   0  -0.667  -1.8990  -1.2279   2.5583
 K3E  H1   H  HCR6  0   0.253   7.2880   0.1203   3.3518
 K3E  H2   H  HCH1  0   0.292   3.2752   1.5025   1.5173
 K3E  H3   H  HCH1  0   0.268   5.2067   2.3771  -0.2268
 K3E  H4   H  HCH1  0   0.250   3.9627   1.7567  -2.2101
 K3E  H5   H  HCH1  0   0.260   1.4888   3.0544  -0.9819
 K3E  H6   H  HCH2  0   0.234   1.4146   2.1954  -3.3207
 K3E  H7   H  HCH2  0   0.220   1.8577   0.5835  -2.7458
 K3E  H8   H  HCR5  0   0.297   3.0847  -0.8495  -1.3711
 K3E  H9   H  HCH2  0   0.257  -0.1660  -0.3294  -3.4117
 K3E  H10  H  HCH2  0   0.261  -0.9251   1.1646  -3.9592
 K3E  H11  H  HCR6  0   0.255  -7.9033  -2.2445   2.2264
 K3E  H12  H  HCR5  0   0.268  -4.0111  -0.3473   2.0821
 K3E  H13  H  HCR5  0   0.222  -2.0584   1.7739   2.4577
 K3E  H14  H  HCH2  0   0.226  -0.6599   3.1781   1.0025
 K3E  H15  H  HCH2  0   0.205  -1.6850   2.8173  -0.3794
 K3E  H16  H  HCR5  0   0.262  -0.9696   0.5254  -0.0914
 K3E  H17  H  HCR5  0   0.246  -1.9000  -1.5371   0.5130
 K3E  H18  H  HNH2  0   0.411   6.6380  -3.8795   0.0162
 K3E  H19  H  HNH2  0   0.404   7.8445  -3.7918   1.2454
 K3E  H20  H  HNH2  0   0.407  -8.7488  -3.0849  -2.0970
 K3E  H21  H  HNH2  0   0.414  -7.3958  -2.4942  -2.9918
 K3E  H22  H  HNH2  0   0.352  -2.1995   4.9159   0.7998
 K3E  H23  H  HNH2  0   0.343  -3.4716   3.9267   0.7936
 K3E  H25  H  HOH1  0   0.454   3.8276   4.4353  -0.0917
 K3E  H26  H  HOH1  0   0.472   4.3865   3.8663  -2.6971
 K3E  H27  H  HOH1  0   0.468   0.7570   0.6205   1.0927
 K3E  H28  H  HOH1  0   0.453  -0.9530  -1.2435   2.7484

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
 K3E  N6   C6   single    1.334  0.020  1.334
 K3E  N7   C5   aromatic  1.370  0.020  1.370
 K3E  N7   C8   aromatic  1.301  0.020  1.301
 K3E  C6   C5   aromatic  1.408  0.020  1.408
 K3E  C6   N1   aromatic  1.338  0.020  1.338
 K3E  C5   C4   aromatic  1.385  0.020  1.385
 K3E  C8   N9   aromatic  1.369  0.020  1.369
 K3E  N1   C2   aromatic  1.330  0.020  1.330
 K3E  C2'  O2'  single    1.399  0.020  1.399
 K3E  C2'  C3'  single    1.532  0.020  1.532
 K3E  C2'  C1'  single    1.527  0.020  1.527
 K3E  C4   N9   aromatic  1.364  0.020  1.364
 K3E  C4   N3   aromatic  1.331  0.020  1.331
 K3E  N9   C1'  single    1.454  0.020  1.454
 K3E  C3'  O3'  single    1.397  0.020  1.397
 K3E  C3'  C4'  single    1.527  0.020  1.527
 K3E  C2   N3   aromatic  1.322  0.020  1.322
 K3E  C1'  O4'  single    1.402  0.020  1.402
 K3E  O4'  C4'  single    1.433  0.020  1.433
 K3E  C4'  C5'  single    1.508  0.020  1.508
 K3E  C5'  O5'  single    1.405  0.020  1.405
 K3E  NBB  CAY  single    1.331  0.020  1.331
 K3E  CAY  NAX  aromatic  1.337  0.020  1.337
 K3E  CAY  CAZ  aromatic  1.409  0.020  1.409
 K3E  O5'  CAP  single    1.404  0.020  1.404
 K3E  NBA  CAZ  aromatic  1.363  0.020  1.363
 K3E  NBA  CAS  aromatic  1.307  0.020  1.307
 K3E  NAX  CAW  aromatic  1.330  0.020  1.330
 K3E  CAZ  CAU  aromatic  1.385  0.020  1.385
 K3E  CAS  CAR  single    1.415  0.020  1.415
 K3E  CAS  NAT  aromatic  1.380  0.020  1.380
 K3E  CAR  CAQ  triple    1.203  0.020  1.203
 K3E  CAQ  CAP  single    1.457  0.020  1.457
 K3E  CAW  NAV  aromatic  1.322  0.020  1.322
 K3E  CAU  NAT  aromatic  1.366  0.020  1.366
 K3E  CAU  NAV  aromatic  1.329  0.020  1.329
 K3E  OBK  CBJ  single    1.402  0.020  1.402
 K3E  NAT  CBC  single    1.444  0.020  1.444
 K3E  CBJ  CBC  single    1.544  0.020  1.544
 K3E  CBJ  CBH  single    1.535  0.020  1.535
 K3E  CBC  OBD  single    1.402  0.020  1.402
 K3E  CBH  OBI  single    1.401  0.020  1.401
 K3E  CBH  CBE  single    1.525  0.020  1.525
 K3E  OBD  CBE  single    1.423  0.020  1.423
 K3E  CBE  CBF  single    1.511  0.020  1.511
 K3E  CBF  NBG  single    1.453  0.020  1.453
 K3E  C2   H1   single    0.930  0.020  1.080
 K3E  C1'  H2   single    0.970  0.020  1.090
 K3E  C2'  H3   single    0.970  0.020  1.090
 K3E  C3'  H4   single    0.970  0.020  1.090
 K3E  C4'  H5   single    0.970  0.020  1.090
 K3E  C5'  H6   single    0.970  0.020  1.090
 K3E  C5'  H7   single    0.970  0.020  1.090
 K3E  C8   H8   single    0.930  0.020  1.080
 K3E  CAP  H9   single    0.970  0.020  1.090
 K3E  CAP  H10  single    0.970  0.020  1.090
 K3E  CAW  H11  single    0.930  0.020  1.080
 K3E  CBC  H12  single    0.970  0.020  1.090
 K3E  CBE  H13  single    0.970  0.020  1.090
 K3E  CBF  H14  single    0.970  0.020  1.090
 K3E  CBF  H15  single    0.970  0.020  1.090
 K3E  CBH  H16  single    0.970  0.020  1.090
 K3E  CBJ  H17  single    0.970  0.020  1.090
 K3E  N6   H18  single    0.860  0.020  1.020
 K3E  N6   H19  single    0.860  0.020  1.020
 K3E  NBB  H20  single    0.860  0.020  1.020
 K3E  NBB  H21  single    0.860  0.020  1.020
 K3E  NBG  H22  single    0.890  0.020  1.040
 K3E  NBG  H23  single    0.890  0.020  1.040
 K3E  O2'  H25  single    0.850  0.020  0.980
 K3E  O3'  H26  single    0.850  0.020  0.980
 K3E  OBI  H27  single    0.850  0.020  0.980
 K3E  OBK  H28  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
 K3E  H1   C2   N3   116.16  3.000
 K3E  H1   C2   N1   115.46  3.000
 K3E  N3   C2   N1   128.39  3.000
 K3E  N3   C4   N9   127.92  3.000
 K3E  N3   C4   C5   126.80  3.000
 K3E  N9   C4   C5   105.28  3.000
 K3E  N7   C5   C6   133.16  3.000
 K3E  C6   C5   C4   116.11  3.000
 K3E  N7   C5   C4   110.73  3.000
 K3E  N6   C6   N1   119.32  3.000
 K3E  N1   C6   C5   117.88  3.000
 K3E  N6   C6   C5   122.80  3.000
 K3E  C8   N9   C1'  129.24  3.000
 K3E  C1'  N9   C4   124.52  3.000
 K3E  C8   N9   C4   106.24  3.000
 K3E  H2   C1'  O4'  110.61  3.000
 K3E  H2   C1'  C2'  111.22  3.000
 K3E  O4'  C1'  C2'  106.75  3.000
 K3E  H2   C1'  N9   107.17  3.000
 K3E  O4'  C1'  N9   108.92  3.000
 K3E  C2'  C1'  N9   112.19  3.000
 K3E  H3   C2'  O2'  112.08  3.000
 K3E  H3   C2'  C3'  112.63  3.000
 K3E  O2'  C2'  C3'  110.98  3.000
 K3E  H3   C2'  C1'  111.81  3.000
 K3E  C3'  C2'  C1'  101.20  3.000
 K3E  O2'  C2'  C1'  107.53  3.000
 K3E  H4   C3'  O3'  111.61  3.000
 K3E  H4   C3'  C4'  109.80  3.000
 K3E  O3'  C3'  C4'  110.20  3.000
 K3E  H4   C3'  C2'  109.18  3.000
 K3E  C4'  C3'  C2'  101.70  3.000
 K3E  O3'  C3'  C2'  113.90  3.000
 K3E  H5   C4'  O4'  109.05  3.000
 K3E  H5   C4'  C5'  109.46  3.000
 K3E  O4'  C4'  C5'  110.98  3.000
 K3E  H5   C4'  C3'  109.89  3.000
 K3E  C5'  C4'  C3'  112.98  3.000
 K3E  O4'  C4'  C3'  104.34  3.000
 K3E  H7   C5'  H6   107.15  3.000
 K3E  H7   C5'  O5'  111.12  3.000
 K3E  H6   C5'  O5'  111.25  3.000
 K3E  H7   C5'  C4'  110.53  3.000
 K3E  H6   C5'  C4'  108.16  3.000
 K3E  O5'  C5'  C4'  108.59  3.000
 K3E  H8   C8   N7   124.61  3.000
 K3E  H8   C8   N9   122.11  3.000
 K3E  N7   C8   N9   113.27  3.000
 K3E  H10  CAP  H9   106.79  3.000
 K3E  H10  CAP  O5'  111.95  3.000
 K3E  H9   CAP  O5'  111.49  3.000
 K3E  H10  CAP  CAQ  110.04  3.000
 K3E  H9   CAP  CAQ  108.79  3.000
 K3E  O5'  CAP  CAQ  107.75  3.000
 K3E  CAR  CAQ  CAP  180.00  3.000
 K3E  CAS  CAR  CAQ  180.00  3.000
 K3E  NBA  CAS  NAT  112.94  3.000
 K3E  NAT  CAS  CAR  123.38  3.000
 K3E  NBA  CAS  CAR  123.66  3.000
 K3E  NAV  CAU  NAT  128.11  3.000
 K3E  NAV  CAU  CAZ  126.32  3.000
 K3E  NAT  CAU  CAZ  105.57  3.000
 K3E  H11  CAW  NAX  115.42  3.000
 K3E  H11  CAW  NAV  116.08  3.000
 K3E  NAX  CAW  NAV  128.50  3.000
 K3E  NBB  CAY  NAX  119.58  3.000
 K3E  NAX  CAY  CAZ  117.76  3.000
 K3E  NBB  CAY  CAZ  122.66  3.000
 K3E  NBA  CAZ  CAY  132.56  3.000
 K3E  NBA  CAZ  CAU  110.95  3.000
 K3E  CAY  CAZ  CAU  116.48  3.000
 K3E  H12  CBC  OBD  111.41  3.000
 K3E  H12  CBC  NAT  105.08  3.000
 K3E  OBD  CBC  NAT  108.46  3.000
 K3E  H12  CBC  CBJ  108.43  3.000
 K3E  OBD  CBC  CBJ  107.60  3.000
 K3E  NAT  CBC  CBJ  115.91  3.000
 K3E  H13  CBE  OBD  110.22  3.000
 K3E  H13  CBE  CBH  109.90  3.000
 K3E  OBD  CBE  CBH  103.17  3.000
 K3E  H13  CBE  CBF  109.20  3.000
 K3E  OBD  CBE  CBF  109.74  3.000
 K3E  CBH  CBE  CBF  114.45  3.000
 K3E  H15  CBF  H14  106.61  3.000
 K3E  H15  CBF  NBG  114.40  3.000
 K3E  H14  CBF  NBG  108.38  3.000
 K3E  H15  CBF  CBE  108.72  3.000
 K3E  H14  CBF  CBE  106.89  3.000
 K3E  NBG  CBF  CBE  111.48  3.000
 K3E  H16  CBH  OBI  110.94  3.000
 K3E  H16  CBH  CBJ  108.46  3.000
 K3E  OBI  CBH  CBJ  112.35  3.000
 K3E  H16  CBH  CBE  108.44  3.000
 K3E  OBI  CBH  CBE  113.47  3.000
 K3E  CBJ  CBH  CBE  102.76  3.000
 K3E  H17  CBJ  OBK  111.11  3.000
 K3E  H17  CBJ  CBH  111.65  3.000
 K3E  OBK  CBJ  CBH  111.91  3.000
 K3E  H17  CBJ  CBC  111.52  3.000
 K3E  CBH  CBJ  CBC  102.64  3.000
 K3E  OBK  CBJ  CBC  107.66  3.000
 K3E  C6   N1   C2   119.31  3.000
 K3E  C4   N3   C2   111.51  3.000
 K3E  H19  N6   H18  118.16  3.000
 K3E  H19  N6   C6   120.15  3.000
 K3E  H18  N6   C6   121.02  3.000
 K3E  C8   N7   C5   104.48  3.000
 K3E  CBC  NAT  CAU  124.55  3.000
 K3E  CBC  NAT  CAS  129.54  3.000
 K3E  CAU  NAT  CAS  105.84  3.000
 K3E  CAW  NAV  CAU  111.78  3.000
 K3E  CAY  NAX  CAW  119.15  3.000
 K3E  CAZ  NBA  CAS  104.70  3.000
 K3E  H21  NBB  H20  118.33  3.000
 K3E  H21  NBB  CAY  121.21  3.000
 K3E  H20  NBB  CAY  120.42  3.000
 K3E  H23  NBG  H22  105.57  3.000
 K3E  H23  NBG  CBF  109.59  3.000
 K3E  H22  NBG  CBF  109.32  3.000
 K3E  H25  O2'  C2'  107.91  3.000
 K3E  H26  O3'  C3'  108.95  3.000
 K3E  C4'  O4'  C1'  111.28  3.000
 K3E  CAP  O5'  C5'  113.98  3.000
 K3E  CBE  OBD  CBC  108.79  3.000
 K3E  H27  OBI  CBH  107.81  3.000
 K3E  H28  OBK  CBJ  107.53  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
 K3E  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 K3E  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 K3E  CONST_03  N9   C4   N3   C2   180.00   0.0  0
 K3E  CONST_04  C8   N7   C5   C4     0.00   0.0  0
 K3E  CONST_05  N1   C6   C5   C4     0.00   0.0  0
 K3E  CONST_06  N7   C8   N9   C4     0.00   0.0  0
 K3E  CONST_07  N1   C2   N3   C4     0.00   0.0  0
 K3E  CONST_08  N9   C8   N7   C5     0.00   0.0  0
 K3E  CONST_09  C8   N9   C4   C5     0.00   0.0  0
 K3E  CONST_10  C8   N7   C5   C6   180.00   0.0  0
 K3E  CONST_11  N9   C4   C5   C6   180.00   0.0  0
 K3E  CONST_12  N3   C4   C5   C6     0.00   0.0  0
 K3E  CONST_13  N3   C2   N1   C6     0.00   0.0  0
 K3E  CONST_14  N7   C5   C4   N9     0.00   0.0  0
 K3E  CONST_15  N3   C4   N9   C8   180.00   0.0  0
 K3E  CONST_16  CAY  CAZ  NBA  CAS  180.00   0.0  0
 K3E  CONST_17  CAU  CAZ  NBA  CAS    0.00   0.0  0
 K3E  CONST_18  CAZ  CAU  NAT  CAS    0.00   0.0  0
 K3E  CONST_19  NAV  CAU  NAT  CAS  180.00   0.0  0
 K3E  CONST_20  NAX  CAY  CAZ  CAU    0.00   0.0  0
 K3E  CONST_21  NBA  CAS  NAT  CAU    0.00   0.0  0
 K3E  CONST_22  NAX  CAW  NAV  CAU    0.00   0.0  0
 K3E  CONST_23  CAZ  CAY  NAX  CAW    0.00   0.0  0
 K3E  CONST_24  CAZ  CAU  NAV  CAW    0.00   0.0  0
 K3E  CONST_25  NAT  CAU  NAV  CAW  180.00   0.0  0
 K3E  CONST_26  NAV  CAW  NAX  CAY    0.00   0.0  0
 K3E  CONST_27  NAT  CAU  CAZ  CAY  180.00   0.0  0
 K3E  CONST_28  NAV  CAU  CAZ  CAY    0.00   0.0  0
 K3E  CONST_29  NAT  CAS  NBA  CAZ    0.00   0.0  0
 K3E  CONST_30  N7   C5   C6   N1   180.00   0.0  0
 K3E  CONST_31  N7   C5   C4   N3   180.00   0.0  0
 K3E  CONST_32  NBA  CAZ  CAU  NAT    0.00   0.0  0
 K3E  CONST_33  NBA  CAZ  CAU  NAV  180.00   0.0  0
 K3E  CONST_34  NBA  CAZ  CAY  NAX  180.00   0.0  0
 K3E  CONST_35  C1'  N9   C4   C5   180.00   0.0  0
 K3E  CONST_36  N7   C8   N9   C1'  180.00   0.0  0
 K3E  CONST_37  N3   C4   N9   C1'    0.00   0.0  0
 K3E  CONST_38  CBC  NAT  CAU  CAZ  180.00   0.0  0
 K3E  CONST_39  NBA  CAS  NAT  CBC  180.00   0.0  0
 K3E  CONST_40  NAV  CAU  NAT  CBC    0.00   0.0  0
 K3E  CONST_41  N6   C6   N1   C2   180.00   0.0  0
 K3E  CONST_42  N6   C6   C5   C4   180.00   0.0  0
 K3E  CONST_43  CAZ  NBA  CAS  CAR  180.00   0.0  0
 K3E  CONST_44  CAU  NAT  CAS  CAR  180.00   0.0  0
 K3E  CONST_45  CBC  NAT  CAS  CAR    0.00   0.0  0
 K3E  CONST_46  NBB  CAY  CAZ  CAU  180.00   0.0  0
 K3E  CONST_47  NBB  CAY  NAX  CAW  180.00   0.0  0
 K3E  CONST_48  N7   C5   C6   N6     0.00   0.0  0
 K3E  CONST_49  NBB  CAY  CAZ  NBA    0.00   0.0  0
 K3E  CONST_50  H8   C8   N9   C4   180.00   0.0  0
 K3E  CONST_51  H1   C2   N3   C4   180.00   0.0  0
 K3E  CONST_52  H11  CAW  NAV  CAU  180.00   0.0  0
 K3E  CONST_53  H18  N6   C6   C5     0.00   0.0  0
 K3E  CONST_54  H19  N6   C6   C5   180.00   0.0  0
 K3E  CONST_55  H20  NBB  CAY  CAZ  180.00   0.0  0
 K3E  CONST_56  H21  NBB  CAY  CAZ    0.00   0.0  0
 K3E  Var_01    H22  NBG  CBF  CBE  173.52  30.0  3
 K3E  Var_02    CAQ  CAP  O5'  C5'  167.59  30.0  3
 K3E  Var_03    O5'  CAP  CAQ  CAR  -36.33  30.0  3
 K3E  Var_04    H6   C5'  O5'  CAP   66.60  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
 K3E  chir_01  C1'  C2'  N9   O4'  positiv
 K3E  chir_02  C2'  O2'  C1'  C3'  negativ
 K3E  chir_03  C3'  O3'  C2'  C4'  negativ
 K3E  chir_04  C4'  O4'  C3'  C5'  negativ
 K3E  chir_05  CBC  NAT  CBJ  OBD  negativ
 K3E  chir_06  CBE  OBD  CBH  CBF  negativ
 K3E  chir_07  CBH  OBI  CBE  CBJ  positiv
 K3E  chir_08  CBJ  OBK  CBH  CBC  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
 K3E  plan-1  C6   0.020
 K3E  plan-1  N6   0.020
 K3E  plan-1  H18  0.020
 K3E  plan-1  H19  0.020
 K3E  plan-2  C2   0.020
 K3E  plan-2  C4   0.020
 K3E  plan-2  C5   0.020
 K3E  plan-2  C6   0.020
 K3E  plan-2  N9   0.020
 K3E  plan-2  C1'  0.020
 K3E  plan-2  C8   0.020
 K3E  plan-2  N1   0.020
 K3E  plan-2  N3   0.020
 K3E  plan-2  N6   0.020
 K3E  plan-2  N7   0.020
 K3E  plan-2  H1   0.020
 K3E  plan-2  H8   0.020
 K3E  plan-3  CAQ  0.020
 K3E  plan-3  CAR  0.020
 K3E  plan-3  CAS  0.020
 K3E  plan-3  CAU  0.020
 K3E  plan-3  CAW  0.020
 K3E  plan-3  CAY  0.020
 K3E  plan-3  CAZ  0.020
 K3E  plan-3  CBC  0.020
 K3E  plan-3  NAT  0.020
 K3E  plan-3  NAV  0.020
 K3E  plan-3  NAX  0.020
 K3E  plan-3  NBA  0.020
 K3E  plan-3  NBB  0.020
 K3E  plan-3  H11  0.020
 K3E  plan-4  CAY  0.020
 K3E  plan-4  NBB  0.020
 K3E  plan-4  H20  0.020
 K3E  plan-4  H21  0.020

