# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 16:52:41 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
#
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
 0QK  0QK  7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  80  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QK
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
 0QK  C2   C  CR16  0   0.040    9.2786   0.1055   1.8842
 0QK  C4   C  CR56  0   0.511    7.5154  -0.0953   0.5713
 0QK  C5   C  CR56  0  -0.080    8.1279  -1.0848  -0.2018
 0QK  C6   C  CR6   0   0.442    9.4343  -1.4358   0.1924
 0QK  CBI  C  CH3   0  -0.629  -12.0533  -0.1475  -1.1488
 0QK  CBJ  C  CH3   0  -0.629  -11.9680   1.5302   0.7086
 0QK  CBK  C  CH3   0  -0.665  -12.2587  -0.8813   1.2136
 0QK  CBE  C  CR6   0   0.183  -10.0459  -0.0201   0.3238
 0QK  CBF  C  CR16  0  -0.302   -9.2465   0.8205  -0.4506
 0QK  CBG  C  CR16  0  -0.306   -7.8626   0.7418  -0.4675
 0QK  CBD  C  CR16  0  -0.328   -9.3779  -0.9622   1.1010
 0QK  CBC  C  CR16  0  -0.335   -7.9952  -1.0639   1.0952
 0QK  CBB  C  CR6   0   0.353   -7.2102  -0.2187   0.3102
 0QK  NAZ  N  NH1   0  -0.791   -5.8292  -0.3983   0.3713
 0QK  CAY  C  C     0   0.741   -4.8529   0.1875  -0.3955
 0QK  OBA  O  O     0  -0.524   -5.0715   1.0623  -1.2222
 0QK  NAX  N  NH1   0  -0.693   -3.6063  -0.2765  -0.1348
 0QK  CAW  C  CH2   0  -0.228   -2.4685   0.1420  -0.9250
 0QK  CAV  C  CH2   0  -0.489   -1.1738  -0.3408  -0.2897
 0QK  CAT  C  CH2   0  -0.270    0.0118  -0.0045  -1.1851
 0QK  NAS  N  NT    0  -0.427    1.3133  -0.1163  -0.5452
 0QK  CAU  C  CH1   0  -0.098    1.7340  -1.4598  -0.1223
 0QK  CBM  C  CH3   0  -0.652    1.2183  -1.8365   1.2645
 0QK  CBL  C  CH3   0  -0.675    1.4516  -2.5582  -1.1481
 0QK  CAR  C  CH2   0  -0.317    2.3511   0.5773  -1.2888
 0QK  CAN  C  CH1   0   0.063    3.2549   1.4267  -0.4130
 0QK  OAO  O  O2    0  -0.494    4.0362   0.6318   0.4748
 0QK  CAM  C  CH1   0  -0.047    4.2775   2.2355  -1.2101
 0QK  OAQ  O  OH1   0  -0.658    3.7020   3.4317  -1.6589
 0QK  CAL  C  CH1   0  -0.035    5.3961   2.4358  -0.1832
 0QK  OAP  O  OH1   0  -0.667    5.0691   3.4676   0.7090
 0QK  CAK  C  CH1   0   0.165    5.3452   1.1143   0.5869
 0QK  NAG  N  NR5   0  -0.546    6.2696   0.1218   0.0727
 0QK  CAH  C  CR15  0  -0.010    6.0823  -0.7111  -1.0093
 0QK  CAI  C  CR15  0  -0.443    7.1964  -1.4680  -1.2114
 0QK  N3   N  N     0  -0.466    8.0590   0.5295   1.6195
 0QK  N1   N  N     0  -0.478    9.9857  -0.8232   1.2439
 0QK  NAJ  N  NH2   0  -0.823   10.1601  -2.3532  -0.4587
 0QK  H1   H  HCR6  0   0.246    9.7755   0.5700   2.7295
 0QK  H2   H  HCH3  0   0.226  -11.6165   0.5524  -1.8625
 0QK  H3   H  HCH3  0   0.226  -11.7972  -1.1574  -1.4749
 0QK  H4   H  HCH3  0   0.224  -13.1389  -0.0429  -1.2079
 0QK  H5   H  HCH3  0   0.224  -13.0531   1.6450   0.6635
 0QK  H6   H  HCH3  0   0.226  -11.6518   1.7367   1.7325
 0QK  H7   H  HCH3  0   0.226  -11.5291   2.2925   0.0638
 0QK  H8   H  HCH3  0   0.229  -12.0431  -1.9172   0.9452
 0QK  H9   H  HCH3  0   0.229  -11.9721  -0.7363   2.2570
 0QK  H10  H  HCH3  0   0.236  -13.3400  -0.7473   1.1494
 0QK  H12  H  HCR6  0   0.273   -7.3041   1.4283  -1.0816
 0QK  H13  H  HCR6  0   0.248   -9.9277  -1.6490   1.7303
 0QK  H14  H  HCR6  0   0.260   -7.5206  -1.8214   1.7092
 0QK  H15  H  HNH1  0   0.406   -5.5282  -1.0980   1.0321
 0QK  H16  H  HNH1  0   0.394   -3.5004  -1.1247   0.3997
 0QK  H17  H  HCH2  0   0.224   -2.5425  -0.2347  -1.9520
 0QK  H18  H  HCH2  0   0.236   -2.4578   1.2313  -0.9887
 0QK  H19  H  HCH2  0   0.235   -1.0398   0.1301   0.6874
 0QK  H20  H  HCH2  0   0.230   -1.2374  -1.4188  -0.1218
 0QK  H21  H  HCH2  0   0.199   -0.0625  -0.5988  -2.1095
 0QK  H22  H  HCH2  0   0.232   -0.0994   1.0390  -1.4919
 0QK  H24  H  HCH1  0   0.236    2.8179  -1.4035  -0.0180
 0QK  H25  H  HCH3  0   0.222    1.7475  -2.7200   1.6257
 0QK  H26  H  HCH3  0   0.225    1.3959  -1.0248   1.9702
 0QK  H27  H  HCH3  0   0.217    0.1545  -2.0699   1.2801
 0QK  H28  H  HCH3  0   0.219    0.3845  -2.7441  -1.2827
 0QK  H29  H  HCH3  0   0.228    1.8720  -2.3107  -2.1250
 0QK  H30  H  HCH3  0   0.232    1.9054  -3.4958  -0.8244
 0QK  H31  H  HCH2  0   0.217    2.9558  -0.1049  -1.9077
 0QK  H32  H  HCH2  0   0.248    1.8879   1.2729  -1.9928
 0QK  H33  H  HCH1  0   0.231    2.6230   2.1080   0.1717
 0QK  H34  H  HCH1  0   0.239    4.6533   1.6374  -2.0514
 0QK  H35  H  HOH1  0   0.469    4.2403   3.7879  -2.3733
 0QK  H36  H  HCH1  0   0.254    6.3780   2.5963  -0.6453
 0QK  H37  H  HOH1  0   0.450    4.5801   4.1371   0.2139
 0QK  H38  H  HCH1  0   0.271    5.6143   1.2711   1.6348
 0QK  H39  H  HCR5  0   0.290    5.1530  -0.7214  -1.5537
 0QK  H40  H  HCR5  0   0.258    7.3160  -2.2103  -1.9840
 0QK  H41  H  HNH2  0   0.407    9.7612  -2.9159  -1.1886
 0QK  H42  H  HNH2  0   0.399   11.0535  -2.6326  -0.0917
 0QK  H11  H  HCR6  0   0.243   -9.7076   1.5775  -1.0747
 0QK  CBH  C  CT    0  -0.172  -11.5637   0.1125   0.2826

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
 0QK  CBI  CBH  single    1.535  0.020  1.535
 0QK  CBK  CBH  single    1.529  0.020  1.529
 0QK  CBH  CBJ  single    1.535  0.020  1.535
 0QK  CBH  CBE  single    1.524  0.020  1.524
 0QK  CBE  CBF  aromatic  1.395  0.020  1.395
 0QK  CBE  CBD  aromatic  1.392  0.020  1.392
 0QK  CBF  CBG  aromatic  1.386  0.020  1.386
 0QK  CBD  CBC  aromatic  1.386  0.020  1.386
 0QK  CBG  CBB  aromatic  1.397  0.020  1.397
 0QK  CBC  CBB  aromatic  1.395  0.020  1.395
 0QK  CBB  NAZ  single    1.394  0.020  1.394
 0QK  NAZ  CAY  single    1.373  0.020  1.373
 0QK  CAY  OBA  double    1.223  0.020  1.223
 0QK  CAY  NAX  single    1.356  0.020  1.356
 0QK  NAX  CAW  single    1.447  0.020  1.447
 0QK  CAW  CAV  single    1.521  0.020  1.521
 0QK  CAV  CAT  single    1.523  0.020  1.523
 0QK  CAU  CBM  single    1.527  0.020  1.527
 0QK  CAU  CBL  single    1.529  0.020  1.529
 0QK  CAU  NAS  single    1.470  0.020  1.470
 0QK  CAT  NAS  single    1.455  0.020  1.455
 0QK  NAS  CAR  single    1.453  0.020  1.453
 0QK  CAR  CAN  single    1.518  0.020  1.518
 0QK  OAO  CAN  single    1.425  0.020  1.425
 0QK  OAO  CAK  single    1.400  0.020  1.400
 0QK  CAN  CAM  single    1.528  0.020  1.528
 0QK  CAK  NAG  single    1.451  0.020  1.451
 0QK  CAK  CAL  single    1.530  0.020  1.530
 0QK  NAG  CAH  aromatic  1.378  0.020  1.378
 0QK  NAG  C4   aromatic  1.359  0.020  1.359
 0QK  CAM  OAQ  single    1.401  0.020  1.401
 0QK  CAM  CAL  single    1.532  0.020  1.532
 0QK  CAH  CAI  aromatic  1.362  0.020  1.362
 0QK  N3   C4   aromatic  1.336  0.020  1.336
 0QK  N3   C2   aromatic  1.318  0.020  1.318
 0QK  C4   C5   aromatic  1.397  0.020  1.397
 0QK  C2   N1   aromatic  1.331  0.020  1.331
 0QK  CAI  C5   aromatic  1.426  0.020  1.426
 0QK  C5   C6   aromatic  1.409  0.020  1.409
 0QK  N1   C6   aromatic  1.336  0.020  1.336
 0QK  C6   NAJ  single    1.339  0.020  1.339
 0QK  CAL  OAP  single    1.403  0.020  1.403
 0QK  C2   H1   single    0.930  0.020  1.080
 0QK  CBI  H2   single    0.970  0.020  1.090
 0QK  CBI  H3   single    0.970  0.020  1.090
 0QK  CBI  H4   single    0.970  0.020  1.090
 0QK  CBJ  H5   single    0.970  0.020  1.090
 0QK  CBJ  H6   single    0.970  0.020  1.090
 0QK  CBJ  H7   single    0.970  0.020  1.090
 0QK  CBK  H8   single    0.970  0.020  1.090
 0QK  CBK  H9   single    0.970  0.020  1.090
 0QK  CBK  H10  single    0.970  0.020  1.090
 0QK  CBF  H11  single    0.930  0.020  1.080
 0QK  CBG  H12  single    0.930  0.020  1.080
 0QK  CBD  H13  single    0.930  0.020  1.080
 0QK  CBC  H14  single    0.930  0.020  1.080
 0QK  NAZ  H15  single    0.860  0.020  1.020
 0QK  NAX  H16  single    0.860  0.020  1.020
 0QK  CAW  H17  single    0.970  0.020  1.090
 0QK  CAW  H18  single    0.970  0.020  1.090
 0QK  CAV  H19  single    0.970  0.020  1.090
 0QK  CAV  H20  single    0.970  0.020  1.090
 0QK  CAT  H21  single    0.970  0.020  1.090
 0QK  CAT  H22  single    0.970  0.020  1.090
 0QK  CAU  H24  single    0.970  0.020  1.090
 0QK  CBM  H25  single    0.970  0.020  1.090
 0QK  CBM  H26  single    0.970  0.020  1.090
 0QK  CBM  H27  single    0.970  0.020  1.090
 0QK  CBL  H28  single    0.970  0.020  1.090
 0QK  CBL  H29  single    0.970  0.020  1.090
 0QK  CBL  H30  single    0.970  0.020  1.090
 0QK  CAR  H31  single    0.970  0.020  1.090
 0QK  CAR  H32  single    0.970  0.020  1.090
 0QK  CAN  H33  single    0.970  0.020  1.090
 0QK  CAM  H34  single    0.970  0.020  1.090
 0QK  OAQ  H35  single    0.850  0.020  0.980
 0QK  CAL  H36  single    0.970  0.020  1.090
 0QK  OAP  H37  single    0.850  0.020  0.980
 0QK  CAK  H38  single    0.970  0.020  1.090
 0QK  CAH  H39  single    0.930  0.020  1.080
 0QK  CAI  H40  single    0.930  0.020  1.080
 0QK  NAJ  H41  single    0.860  0.020  1.020
 0QK  NAJ  H42  single    0.860  0.020  1.020

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
 0QK  H1   C2   N1   115.47  3.000
 0QK  H1   C2   N3   116.26  3.000
 0QK  N1   C2   N3   128.26  3.000
 0QK  N3   C4   NAG  125.87  3.000
 0QK  N3   C4   C5   125.95  3.000
 0QK  NAG  C4   C5   108.17  3.000
 0QK  CAI  C5   C6   137.45  3.000
 0QK  C6   C5   C4   115.34  3.000
 0QK  CAI  C5   C4   107.20  3.000
 0QK  NAJ  C6   N1   118.24  3.000
 0QK  NAJ  C6   C5   122.50  3.000
 0QK  N1   C6   C5   119.25  3.000
 0QK  H4   CBI  H3   107.79  3.000
 0QK  H4   CBI  H2   107.53  3.000
 0QK  H3   CBI  H2   107.71  3.000
 0QK  H4   CBI  CBH  110.57  3.000
 0QK  H3   CBI  CBH  111.13  3.000
 0QK  H2   CBI  CBH  111.95  3.000
 0QK  H7   CBJ  H6   107.81  3.000
 0QK  H7   CBJ  H5   107.58  3.000
 0QK  H6   CBJ  H5   107.86  3.000
 0QK  H7   CBJ  CBH  112.06  3.000
 0QK  H6   CBJ  CBH  111.03  3.000
 0QK  H5   CBJ  CBH  110.33  3.000
 0QK  H10  CBK  H9   107.46  3.000
 0QK  H10  CBK  H8   107.32  3.000
 0QK  H9   CBK  H8   108.01  3.000
 0QK  H10  CBK  CBH  109.56  3.000
 0QK  H9   CBK  CBH  112.10  3.000
 0QK  H8   CBK  CBH  112.17  3.000
 0QK  CBD  CBE  CBF  116.28  3.000
 0QK  CBD  CBE  CBH  123.50  3.000
 0QK  CBF  CBE  CBH  120.22  3.000
 0QK  H11  CBF  CBG  117.22  3.000
 0QK  H11  CBF  CBE  119.78  3.000
 0QK  CBG  CBF  CBE  123.01  3.000
 0QK  H12  CBG  CBB  120.88  3.000
 0QK  H12  CBG  CBF  119.23  3.000
 0QK  CBB  CBG  CBF  119.89  3.000
 0QK  H13  CBD  CBC  117.57  3.000
 0QK  H13  CBD  CBE  120.70  3.000
 0QK  CBC  CBD  CBE  121.73  3.000
 0QK  H14  CBC  CBB  119.70  3.000
 0QK  H14  CBC  CBD  119.03  3.000
 0QK  CBB  CBC  CBD  121.27  3.000
 0QK  NAZ  CBB  CBC  117.04  3.000
 0QK  NAZ  CBB  CBG  125.13  3.000
 0QK  CBC  CBB  CBG  117.82  3.000
 0QK  H15  NAZ  CAY  116.74  3.000
 0QK  H15  NAZ  CBB  114.44  3.000
 0QK  CAY  NAZ  CBB  128.69  3.000
 0QK  NAX  CAY  OBA  122.62  3.000
 0QK  NAX  CAY  NAZ  113.61  3.000
 0QK  OBA  CAY  NAZ  123.75  3.000
 0QK  H16  NAX  CAW  116.76  3.000
 0QK  H16  NAX  CAY  119.12  3.000
 0QK  CAW  NAX  CAY  121.27  3.000
 0QK  H18  CAW  H17  106.80  3.000
 0QK  H18  CAW  CAV  109.44  3.000
 0QK  H17  CAW  CAV  109.86  3.000
 0QK  H18  CAW  NAX  109.17  3.000
 0QK  H17  CAW  NAX  111.04  3.000
 0QK  CAV  CAW  NAX  110.45  3.000
 0QK  H20  CAV  H19  107.15  3.000
 0QK  H20  CAV  CAT  110.70  3.000
 0QK  H19  CAV  CAT  109.57  3.000
 0QK  H20  CAV  CAW  109.13  3.000
 0QK  H19  CAV  CAW  109.94  3.000
 0QK  CAT  CAV  CAW  110.30  3.000
 0QK  H22  CAT  H21  105.82  3.000
 0QK  H22  CAT  NAS  106.73  3.000
 0QK  H21  CAT  NAS  112.83  3.000
 0QK  H22  CAT  CAV  107.25  3.000
 0QK  H21  CAT  CAV  108.77  3.000
 0QK  NAS  CAT  CAV  114.88  3.000
 0QK  CAR  NAS  CAU  112.28  3.000
 0QK  CAR  NAS  CAT  112.16  3.000
 0QK  CAU  NAS  CAT  116.93  3.000
 0QK  H24  CAU  CBL  106.55  3.000
 0QK  H24  CAU  CBM  105.17  3.000
 0QK  CBL  CAU  CBM  111.70  3.000
 0QK  H24  CAU  NAS  105.36  3.000
 0QK  CBL  CAU  NAS  114.24  3.000
 0QK  CBM  CAU  NAS  112.97  3.000
 0QK  H27  CBM  H26  108.02  3.000
 0QK  H27  CBM  H25  107.18  3.000
 0QK  H26  CBM  H25  108.03  3.000
 0QK  H27  CBM  CAU  113.32  3.000
 0QK  H26  CBM  CAU  110.44  3.000
 0QK  H25  CBM  CAU  109.67  3.000
 0QK  H30  CBL  H29  107.46  3.000
 0QK  H30  CBL  H28  107.27  3.000
 0QK  H29  CBL  H28  107.74  3.000
 0QK  H30  CBL  CAU  109.97  3.000
 0QK  H29  CBL  CAU  111.48  3.000
 0QK  H28  CBL  CAU  112.68  3.000
 0QK  H32  CAR  H31  105.36  3.000
 0QK  H32  CAR  CAN  105.54  3.000
 0QK  H31  CAR  CAN  110.10  3.000
 0QK  H32  CAR  NAS  109.32  3.000
 0QK  H31  CAR  NAS  112.57  3.000
 0QK  CAN  CAR  NAS  113.39  3.000
 0QK  H33  CAN  CAM  109.54  3.000
 0QK  H33  CAN  OAO  109.27  3.000
 0QK  CAM  CAN  OAO  104.67  3.000
 0QK  H33  CAN  CAR  108.17  3.000
 0QK  CAM  CAN  CAR  113.17  3.000
 0QK  OAO  CAN  CAR  111.94  3.000
 0QK  CAK  OAO  CAN  111.74  3.000
 0QK  H34  CAM  CAL  109.56  3.000
 0QK  H34  CAM  OAQ  111.10  3.000
 0QK  CAL  CAM  OAQ  113.77  3.000
 0QK  H34  CAM  CAN  109.89  3.000
 0QK  CAL  CAM  CAN  102.02  3.000
 0QK  OAQ  CAM  CAN  110.12  3.000
 0QK  H35  OAQ  CAM  108.89  3.000
 0QK  H36  CAL  CAK  111.60  3.000
 0QK  H36  CAL  OAP  111.65  3.000
 0QK  CAK  CAL  OAP  107.90  3.000
 0QK  H36  CAL  CAM  112.98  3.000
 0QK  OAP  CAL  CAM  110.63  3.000
 0QK  CAK  CAL  CAM  101.55  3.000
 0QK  H37  OAP  CAL  107.57  3.000
 0QK  H38  CAK  NAG  106.32  3.000
 0QK  H38  CAK  CAL  110.51  3.000
 0QK  NAG  CAK  CAL  113.04  3.000
 0QK  H38  CAK  OAO  110.88  3.000
 0QK  CAL  CAK  OAO  106.77  3.000
 0QK  NAG  CAK  OAO  109.37  3.000
 0QK  CAH  NAG  CAK  127.24  3.000
 0QK  CAH  NAG  C4   108.42  3.000
 0QK  CAK  NAG  C4   124.29  3.000
 0QK  H39  CAH  CAI  128.71  3.000
 0QK  H39  CAH  NAG  121.32  3.000
 0QK  CAI  CAH  NAG  109.95  3.000
 0QK  H40  CAI  CAH  125.43  3.000
 0QK  H40  CAI  C5   128.31  3.000
 0QK  CAH  CAI  C5   106.25  3.000
 0QK  C4   N3   C2   112.56  3.000
 0QK  C6   N1   C2   118.63  3.000
 0QK  H42  NAJ  H41  117.55  3.000
 0QK  H42  NAJ  C6   119.64  3.000
 0QK  H41  NAJ  C6   121.47  3.000
 0QK  CBE  CBH  CBK  112.31  3.000
 0QK  CBE  CBH  CBJ  109.59  3.000
 0QK  CBK  CBH  CBJ  108.17  3.000
 0QK  CBE  CBH  CBI  109.15  3.000
 0QK  CBJ  CBH  CBI  109.35  3.000
 0QK  CBK  CBH  CBI  108.22  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
 0QK  CONST_01  NAG  C4   N3   C2    180.00   0.0  0
 0QK  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 0QK  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 0QK  CONST_04  CAI  CAH  NAG  C4      0.00   0.0  0
 0QK  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 0QK  CONST_06  CAH  CAI  C5   C4      0.00   0.0  0
 0QK  CONST_07  N1   C6   C5   C4      0.00   0.0  0
 0QK  CONST_08  CAH  NAG  C4   C5      0.00   0.0  0
 0QK  CONST_09  NAG  CAH  CAI  C5      0.00   0.0  0
 0QK  CONST_10  NAG  C4   C5   C6    180.00   0.0  0
 0QK  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 0QK  CONST_12  CAH  CAI  C5   C6    180.00   0.0  0
 0QK  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 0QK  CONST_14  CBB  CBG  CBF  CBE     0.00   0.0  0
 0QK  CONST_15  CBB  CBC  CBD  CBE     0.00   0.0  0
 0QK  CONST_16  CBC  CBD  CBE  CBF     0.00   0.0  0
 0QK  CONST_17  CBC  CBB  CBG  CBF     0.00   0.0  0
 0QK  CONST_18  CBD  CBE  CBF  CBG     0.00   0.0  0
 0QK  CONST_19  CBD  CBC  CBB  CBG     0.00   0.0  0
 0QK  CONST_20  CAI  C5   C4   NAG     0.00   0.0  0
 0QK  CONST_21  N3   C4   NAG  CAH   180.00   0.0  0
 0QK  CONST_22  N3   C4   C5   CAI   180.00   0.0  0
 0QK  CONST_23  N1   C6   C5   CAI   180.00   0.0  0
 0QK  CONST_24  CAK  NAG  C4   C5    180.00   0.0  0
 0QK  CONST_25  CAI  CAH  NAG  CAK   180.00   0.0  0
 0QK  CONST_26  N3   C4   NAG  CAK     0.00   0.0  0
 0QK  CONST_27  NAJ  C6   N1   C2    180.00   0.0  0
 0QK  CONST_28  NAJ  C6   C5   C4    180.00   0.0  0
 0QK  CONST_29  CBG  CBF  CBE  CBH   180.00   0.0  0
 0QK  CONST_30  CBC  CBD  CBE  CBH   180.00   0.0  0
 0QK  CONST_31  NAZ  CBB  CBG  CBF   180.00   0.0  0
 0QK  CONST_32  NAZ  CBB  CBC  CBD   180.00   0.0  0
 0QK  CONST_33  NAJ  C6   C5   CAI     0.00   0.0  0
 0QK  CONST_34  H39  CAH  NAG  C4    180.00   0.0  0
 0QK  CONST_35  H1   C2   N3   C4    180.00   0.0  0
 0QK  CONST_36  H40  CAI  C5   C4    180.00   0.0  0
 0QK  CONST_37  H12  CBG  CBF  CBE   180.00   0.0  0
 0QK  CONST_38  H14  CBC  CBD  CBE   180.00   0.0  0
 0QK  CONST_39  H13  CBD  CBE  CBF   180.00   0.0  0
 0QK  CONST_40  H11  CBF  CBE  CBD   180.00   0.0  0
 0QK  CONST_41  CAY  NAZ  CBB  CBG     0.00   0.0  0
 0QK  CONST_42  CAY  NAZ  CBB  CBC   180.00   0.0  0
 0QK  CONST_43  H41  NAJ  C6   C5      0.00   0.0  0
 0QK  CONST_44  H42  NAJ  C6   C5    180.00   0.0  0
 0QK  CONST_45  H15  NAZ  CBB  CBG   180.00   0.0  0
 0QK  CONST_46  OBA  CAY  NAZ  CBB     0.00   0.0  0
 0QK  CONST_47  NAX  CAY  NAZ  CBB   180.00   0.0  0
 0QK  CONST_48  CAW  NAX  CAY  OBA     0.00   0.0  0
 0QK  CONST_49  CAW  NAX  CAY  NAZ   180.00   0.0  0
 0QK  CONST_50  H16  NAX  CAY  OBA   180.00   0.0  0
 0QK  Var_01    CBF  CBE  CBH  CBI    60.82  30.0  2
 0QK  Var_02    CAN  CAR  NAS  CAT   134.29  30.0  3
 0QK  Var_03    H2   CBI  CBH  CBE   -59.26  30.0  3
 0QK  Var_04    H8   CBK  CBH  CBE   -60.95  30.0  3
 0QK  Var_05    H5   CBJ  CBH  CBE   178.83  30.0  3
 0QK  Var_06    CAV  CAW  NAX  CAY   170.81  30.0  3
 0QK  Var_07    CAT  CAV  CAW  NAX   175.08  30.0  3
 0QK  Var_08    NAS  CAT  CAV  CAW   165.55  30.0  3
 0QK  Var_09    CAU  NAS  CAT  CAV    65.24  30.0  3
 0QK  Var_10    CBM  CAU  NAS  CAT   -85.78  30.0  2
 0QK  Var_11    H25  CBM  CAU  NAS  -166.35  30.0  3
 0QK  Var_12    H28  CBL  CAU  NAS   -67.80  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
 0QK  chir_01  CAN  CAR  OAO  CAM  negativ
 0QK  chir_02  CAM  OAQ  CAN  CAL  positiv
 0QK  chir_03  CAL  OAP  CAM  CAK  positiv
 0QK  chir_04  CAK  OAO  NAG  CAL  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
 0QK  plan-1  CBE  0.020
 0QK  plan-1  CBF  0.020
 0QK  plan-1  CBG  0.020
 0QK  plan-1  CBD  0.020
 0QK  plan-1  CBC  0.020
 0QK  plan-1  CBB  0.020
 0QK  plan-1  NAZ  0.020
 0QK  plan-1  H12  0.020
 0QK  plan-1  H13  0.020
 0QK  plan-1  H14  0.020
 0QK  plan-1  H11  0.020
 0QK  plan-1  CBH  0.020
 0QK  plan-2  C2   0.020
 0QK  plan-2  C4   0.020
 0QK  plan-2  C5   0.020
 0QK  plan-2  C6   0.020
 0QK  plan-2  CAK  0.020
 0QK  plan-2  NAG  0.020
 0QK  plan-2  CAH  0.020
 0QK  plan-2  CAI  0.020
 0QK  plan-2  N3   0.020
 0QK  plan-2  N1   0.020
 0QK  plan-2  NAJ  0.020
 0QK  plan-2  H1   0.020
 0QK  plan-2  H39  0.020
 0QK  plan-2  H40  0.020
 0QK  plan-3  CBB  0.020
 0QK  plan-3  NAZ  0.020
 0QK  plan-3  CAY  0.020
 0QK  plan-3  OBA  0.020
 0QK  plan-3  NAX  0.020
 0QK  plan-3  CAW  0.020
 0QK  plan-3  H15  0.020
 0QK  plan-3  H16  0.020
 0QK  plan-4  C6   0.020
 0QK  plan-4  NAJ  0.020
 0QK  plan-4  H41  0.020
 0QK  plan-4  H42  0.020

