# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:53:25 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4
#
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
 EP6  EP6  5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine  ligand  83  41  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EP6
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
 EP6  C2   C  CR16  0   0.046    8.5372   0.8216  -2.3485
 EP6  C4   C  CR56  0   0.493    7.1306   0.6785  -0.6699
 EP6  C5   C  CR56  0  -0.010    7.2304   2.0314  -0.3922
 EP6  C6   C  CR6   0   0.461    8.0910   2.7766  -1.2198
 EP6  C8   C  CR15  0   0.106    5.8859   1.2496   1.0348
 EP6  NAV  N  NR15  0  -0.708   -5.9724  -0.6084  -1.7633
 EP6  CBB  C  CR56  0   0.312   -7.1472   0.0510  -1.5099
 EP6  CAK  C  CR16  0  -0.291   -8.0822   0.6855  -2.3117
 EP6  CAI  C  CR16  0  -0.357   -9.1710   1.2636  -1.6752
 EP6  CAZ  C  CR6   0   0.179   -9.3480   1.2244  -0.2802
 EP6  CBO  C  CT    0  -0.168  -10.5515   1.8703   0.4062
 EP6  CAD  C  CH3   0  -0.666  -11.4708   2.5960  -0.5770
 EP6  CAE  C  CH3   0  -0.626  -11.3706   0.7880   1.1226
 EP6  CAC  C  CH3   0  -0.631  -10.0617   2.8956   1.4385
 EP6  CAM  C  CR16  0  -0.412   -8.3943   0.5749   0.4974
 EP6  CBC  C  CR56  0   0.156   -7.2911  -0.0109  -0.1150
 EP6  NAW  N  N     0  -0.482   -6.2293  -0.6894   0.4373
 EP6  CBA  C  CR5   0   0.478   -5.4701  -1.0262  -0.5721
 EP6  CAO  C  CH2   0  -0.424   -3.2202  -1.1459   0.5297
 EP6  CBG  C  C     0  -0.229   -1.9544  -1.9588   0.6929
 EP6  CAQ  C  C     0  -0.453   -0.8176  -1.3775   1.5543
 EP6  CAP  C  C     0  -0.453   -0.9631  -2.0425  -0.4896
 EP6  CBH  C  C     0  -0.081    0.1774  -1.9998   0.5437
 EP6  NBM  N  NT    0  -0.443    1.4485  -1.4034   0.2210
 EP6  CBF  C  CH1   0  -0.067    1.3835  -0.0417  -0.3198
 EP6  CAB  C  CH3   0  -0.695    2.0667   1.0293   0.5235
 EP6  CAA  C  CH3   0  -0.644    1.8623   0.0036  -1.7682
 EP6  CBK  C  CH1   0   0.023    3.7727  -2.3053   0.4876
 EP6  OAX  O  O2    0  -0.490    4.5119  -1.2784  -0.1901
 EP6  CBI  C  CH1   0  -0.042    4.7456  -2.9101   1.5023
 EP6  OAG  O  OH1   0  -0.669    5.4137  -3.9887   0.8969
 EP6  CBJ  C  CH1   0  -0.051    5.7024  -1.7424   1.7484
 EP6  OAH  O  OH1   0  -0.654    6.9667  -2.0914   2.2240
 EP6  CBL  C  CH1   0   0.228    5.8066  -1.1786   0.3369
 EP6  N9   N  NR5   0  -0.548    6.2641   0.1813   0.2639
 EP6  N7   N  N     0  -0.446    6.4415   2.3678   0.6787
 EP6  N3   N  N     0  -0.459    7.7609   0.0206  -1.6391
 EP6  N1   N  N     0  -0.474    8.7340   2.1284  -2.1980
 EP6  N6   N  NH2   0  -0.816    8.2827   4.0872  -1.0700
 EP6  H1   H  HCR6  0   0.253    9.0872   0.3576  -3.1601
 EP6  H2   H  HCR5  0   0.298    5.1959   1.1419   1.8577
 EP6  H4   H  HCR6  0   0.259   -7.9763   0.7359  -3.3877
 EP6  H5   H  HCR6  0   0.248   -9.9049   1.7613  -2.2932
 EP6  H6   H  HCH3  0   0.228  -11.8908   1.9236  -1.3273
 EP6  H7   H  HCH3  0   0.235  -12.3069   3.0388  -0.0333
 EP6  H8   H  HCH3  0   0.228  -10.9548   3.4042  -1.0992
 EP6  H9   H  HCH3  0   0.226  -10.7777   0.2577   1.8692
 EP6  H10  H  HCH3  0   0.223  -12.2246   1.2345   1.6376
 EP6  H11  H  HCH3  0   0.226  -11.7540   0.0490   0.4164
 EP6  H12  H  HCH3  0   0.227   -9.4681   3.6793   0.9639
 EP6  H13  H  HCH3  0   0.224  -10.9117   3.3699   1.9339
 EP6  H14  H  HCH3  0   0.227   -9.4451   2.4350   2.2117
 EP6  H15  H  HCR6  0   0.240   -8.4925   0.5192   1.5751
 EP6  H19  H  HCH2  0   0.223   -2.9672  -0.1346   0.1957
 EP6  H20  H  HCH2  0   0.236   -3.7168  -1.0399   1.4976
 EP6  H21  H  H     0   0.229   -2.2052  -2.9669   1.0387
 EP6  H22  H  H     0   0.220   -0.8126  -0.2845   1.5092
 EP6  H23  H  H     0   0.229   -0.7480  -1.6821   2.5999
 EP6  H24  H  H     0   0.233   -1.0073  -2.9066  -1.1543
 EP6  H25  H  H     0   0.225   -1.0131  -1.1369  -1.0992
 EP6  H26  H  H     0   0.241    0.3683  -3.0311   0.8518
 EP6  H28  H  HCH1  0   0.214    0.3272   0.2401  -0.3391
 EP6  H29  H  HCH3  0   0.224    3.1510   0.9224   0.5254
 EP6  H30  H  HCH3  0   0.236    1.8356   2.0129   0.1129
 EP6  H31  H  HCH3  0   0.230    1.7159   1.0161   1.5570
 EP6  H32  H  HCH3  0   0.218    1.3045  -0.7111  -2.3756
 EP6  H33  H  HCH3  0   0.205    1.7082   0.9965  -2.1965
 EP6  H34  H  HCH3  0   0.227    2.9215  -0.2385  -1.8472
 EP6  H37  H  HCH1  0   0.241    3.4780  -3.0652  -0.2434
 EP6  H38  H  HCH1  0   0.249    4.2362  -3.2200   2.4238
 EP6  H39  H  HOH1  0   0.449    6.1908  -4.1963   1.4285
 EP6  H40  H  HCH1  0   0.247    5.2042  -1.0199   2.4088
 EP6  H41  H  HOH1  0   0.469    6.9219  -2.1878   3.1805
 EP6  H42  H  HCH1  0   0.253    6.5232  -1.7683  -0.2460
 EP6  H43  H  HNH2  0   0.412    7.8409   4.5965  -0.3252
 EP6  H44  H  HNH2  0   0.404    8.9375   4.5735  -1.6576
 EP6  CAR  C  CH2   0  -0.293    2.5080  -1.7613   1.1415
 EP6  CAN  C  CH2   0  -0.553   -4.1900  -1.7804  -0.4668
 EP6  H3   H  HNR5  0   0.415   -5.5467  -0.7561  -2.6645
 EP6  H17  H  HCH2  0   0.262   -4.4118  -2.8059  -0.1557
 EP6  H18  H  HCH2  0   0.260   -3.7238  -1.8513  -1.4526
 EP6  H35  H  HCH2  0   0.219    2.7666  -0.9559   1.8409
 EP6  H36  H  HCH2  0   0.245    2.1338  -2.5729   1.7694

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
 EP6  OAH  CBJ  single    1.395  0.020  1.395
 EP6  CBJ  CBI  single    1.530  0.020  1.530
 EP6  CBJ  CBL  single    1.524  0.020  1.524
 EP6  N6   C6   single    1.333  0.020  1.333
 EP6  OAG  CBI  single    1.406  0.020  1.406
 EP6  C6   C5   aromatic  1.407  0.020  1.407
 EP6  C6   N1   aromatic  1.338  0.020  1.338
 EP6  N7   C5   aromatic  1.372  0.020  1.372
 EP6  N7   C8   aromatic  1.298  0.020  1.298
 EP6  C5   C4   aromatic  1.385  0.020  1.385
 EP6  N1   C2   aromatic  1.330  0.020  1.330
 EP6  CBI  CBK  single    1.530  0.020  1.530
 EP6  C8   N9   aromatic  1.371  0.020  1.371
 EP6  C4   N9   aromatic  1.367  0.020  1.367
 EP6  C4   N3   aromatic  1.330  0.020  1.330
 EP6  C2   N3   aromatic  1.322  0.020  1.322
 EP6  N9   CBL  single    1.437  0.020  1.437
 EP6  CBL  OAX  single    1.401  0.020  1.401
 EP6  CBK  OAX  single    1.435  0.020  1.435
 EP6  CBK  CAR  single    1.524  0.020  1.524
 EP6  CAR  NBM  single    1.448  0.020  1.448
 EP6  NBM  CBH  single    1.441  0.020  1.441
 EP6  NBM  CBF  single    1.467  0.020  1.467
 EP6  CAP  CBH  single    1.540  0.020  1.540
 EP6  CAP  CBG  single    1.545  0.020  1.545
 EP6  CBH  CAQ  single    1.549  0.020  1.549
 EP6  CAB  CBF  single    1.525  0.020  1.525
 EP6  CBF  CAA  single    1.526  0.020  1.526
 EP6  CBG  CAQ  single    1.540  0.020  1.540
 EP6  CBG  CAO  single    1.513  0.020  1.513
 EP6  CAO  CAN  single    1.528  0.020  1.528
 EP6  CAN  CBA  single    1.489  0.020  1.489
 EP6  CBA  NAW  aromatic  1.307  0.020  1.307
 EP6  CBA  NAV  aromatic  1.359  0.020  1.359
 EP6  NAW  CBC  aromatic  1.376  0.020  1.376
 EP6  NAV  CBB  aromatic  1.371  0.020  1.371
 EP6  CBC  CBB  aromatic  1.404  0.020  1.404
 EP6  CBC  CAM  aromatic  1.391  0.020  1.391
 EP6  CBB  CAK  aromatic  1.386  0.020  1.386
 EP6  CAM  CAZ  aromatic  1.391  0.020  1.391
 EP6  CAK  CAI  aromatic  1.387  0.020  1.387
 EP6  CAC  CBO  single    1.535  0.020  1.535
 EP6  CAZ  CAI  aromatic  1.407  0.020  1.407
 EP6  CAZ  CBO  single    1.529  0.020  1.529
 EP6  CBO  CAD  single    1.529  0.020  1.529
 EP6  CBO  CAE  single    1.535  0.020  1.535
 EP6  C2   H1   single    0.930  0.020  1.080
 EP6  C8   H2   single    0.930  0.020  1.080
 EP6  NAV  H3   single    0.860  0.020  1.020
 EP6  CAK  H4   single    0.930  0.020  1.080
 EP6  CAI  H5   single    0.930  0.020  1.080
 EP6  CAD  H6   single    0.970  0.020  1.090
 EP6  CAD  H7   single    0.970  0.020  1.090
 EP6  CAD  H8   single    0.970  0.020  1.090
 EP6  CAE  H9   single    0.970  0.020  1.090
 EP6  CAE  H10  single    0.970  0.020  1.090
 EP6  CAE  H11  single    0.970  0.020  1.090
 EP6  CAC  H12  single    0.970  0.020  1.090
 EP6  CAC  H13  single    0.970  0.020  1.090
 EP6  CAC  H14  single    0.970  0.020  1.090
 EP6  CAM  H15  single    0.930  0.020  1.080
 EP6  CAN  H17  single    0.970  0.020  1.090
 EP6  CAN  H18  single    0.970  0.020  1.090
 EP6  CAO  H19  single    0.970  0.020  1.090
 EP6  CAO  H20  single    0.970  0.020  1.090
 EP6  CBG  H21  single    0.970  0.020  1.090
 EP6  CAQ  H22  single    0.970  0.020  1.090
 EP6  CAQ  H23  single    0.970  0.020  1.090
 EP6  CAP  H24  single    0.970  0.020  1.090
 EP6  CAP  H25  single    0.970  0.020  1.090
 EP6  CBH  H26  single    0.970  0.020  1.090
 EP6  CBF  H28  single    0.970  0.020  1.090
 EP6  CAB  H29  single    0.970  0.020  1.090
 EP6  CAB  H30  single    0.970  0.020  1.090
 EP6  CAB  H31  single    0.970  0.020  1.090
 EP6  CAA  H32  single    0.970  0.020  1.090
 EP6  CAA  H33  single    0.970  0.020  1.090
 EP6  CAA  H34  single    0.970  0.020  1.090
 EP6  CAR  H35  single    0.970  0.020  1.090
 EP6  CAR  H36  single    0.970  0.020  1.090
 EP6  CBK  H37  single    0.970  0.020  1.090
 EP6  CBI  H38  single    0.970  0.020  1.090
 EP6  OAG  H39  single    0.850  0.020  0.980
 EP6  CBJ  H40  single    0.970  0.020  1.090
 EP6  OAH  H41  single    0.850  0.020  0.980
 EP6  CBL  H42  single    0.970  0.020  1.090
 EP6  N6   H43  single    0.860  0.020  1.020
 EP6  N6   H44  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
 EP6  H1   C2   N1   115.46  3.000
 EP6  H1   C2   N3   116.11  3.000
 EP6  N1   C2   N3   128.43  3.000
 EP6  N3   C4   N9   128.17  3.000
 EP6  N3   C4   C5   126.52  3.000
 EP6  N9   C4   C5   105.30  3.000
 EP6  N7   C5   C6   132.90  3.000
 EP6  N7   C5   C4   110.77  3.000
 EP6  C6   C5   C4   116.33  3.000
 EP6  N6   C6   N1   119.30  3.000
 EP6  N1   C6   C5   117.85  3.000
 EP6  N6   C6   C5   122.85  3.000
 EP6  H2   C8   N7   124.65  3.000
 EP6  H2   C8   N9   121.84  3.000
 EP6  N7   C8   N9   113.51  3.000
 EP6  H3   NAV  CBA  125.66  3.000
 EP6  H3   NAV  CBB  126.72  3.000
 EP6  CBA  NAV  CBB  107.62  3.000
 EP6  CBC  CBB  CAK  121.74  3.000
 EP6  CAK  CBB  NAV  133.76  3.000
 EP6  CBC  CBB  NAV  104.50  3.000
 EP6  H4   CAK  CAI  120.90  3.000
 EP6  H4   CAK  CBB  122.05  3.000
 EP6  CAI  CAK  CBB  117.06  3.000
 EP6  H5   CAI  CAZ  119.63  3.000
 EP6  H5   CAI  CAK  117.54  3.000
 EP6  CAZ  CAI  CAK  122.83  3.000
 EP6  CAM  CAZ  CBO  119.07  3.000
 EP6  CBO  CAZ  CAI  122.18  3.000
 EP6  CAM  CAZ  CAI  118.75  3.000
 EP6  CAC  CBO  CAE  109.11  3.000
 EP6  CAE  CBO  CAD  108.30  3.000
 EP6  CAC  CBO  CAD  107.89  3.000
 EP6  CAE  CBO  CAZ  109.38  3.000
 EP6  CAD  CBO  CAZ  112.65  3.000
 EP6  CAC  CBO  CAZ  109.45  3.000
 EP6  H8   CAD  H7   107.46  3.000
 EP6  H8   CAD  H6   108.01  3.000
 EP6  H7   CAD  H6   107.32  3.000
 EP6  H8   CAD  CBO  112.00  3.000
 EP6  H7   CAD  CBO  109.44  3.000
 EP6  H6   CAD  CBO  112.39  3.000
 EP6  H11  CAE  H10  107.88  3.000
 EP6  H11  CAE  H9   107.73  3.000
 EP6  H10  CAE  H9   107.50  3.000
 EP6  H11  CAE  CBO  111.28  3.000
 EP6  H10  CAE  CBO  110.42  3.000
 EP6  H9   CAE  CBO  111.85  3.000
 EP6  H14  CAC  H13  107.57  3.000
 EP6  H14  CAC  H12  107.69  3.000
 EP6  H13  CAC  H12  107.97  3.000
 EP6  H14  CAC  CBO  112.02  3.000
 EP6  H13  CAC  CBO  110.29  3.000
 EP6  H12  CAC  CBO  111.14  3.000
 EP6  H15  CAM  CBC  119.21  3.000
 EP6  H15  CAM  CAZ  121.18  3.000
 EP6  CBC  CAM  CAZ  119.61  3.000
 EP6  NAW  CBC  CAM  130.01  3.000
 EP6  CAM  CBC  CBB  120.02  3.000
 EP6  NAW  CBC  CBB  109.97  3.000
 EP6  CBA  NAW  CBC  105.39  3.000
 EP6  CAN  CBA  NAW  125.10  3.000
 EP6  NAW  CBA  NAV  112.52  3.000
 EP6  CAN  CBA  NAV  122.37  3.000
 EP6  H20  CAO  H19  106.60  3.000
 EP6  H20  CAO  CBG  109.68  3.000
 EP6  H19  CAO  CBG  109.63  3.000
 EP6  H20  CAO  CAN  109.23  3.000
 EP6  H19  CAO  CAN  109.34  3.000
 EP6  CBG  CAO  CAN  112.21  3.000
 EP6  H21  CBG  CAP  109.81  3.000
 EP6  H21  CBG  CAQ  109.87  3.000
 EP6  CAP  CBG  CAQ   88.56  3.000
 EP6  H21  CBG  CAO  109.70  3.000
 EP6  CAQ  CBG  CAO  118.35  3.000
 EP6  CAP  CBG  CAO  118.90  3.000
 EP6  H23  CAQ  H22  108.55  3.000
 EP6  H23  CAQ  CBH  118.18  3.000
 EP6  H22  CAQ  CBH  111.81  3.000
 EP6  H23  CAQ  CBG  118.53  3.000
 EP6  H22  CAQ  CBG  110.94  3.000
 EP6  CBH  CAQ  CBG   87.57  3.000
 EP6  H25  CAP  H24  108.34  3.000
 EP6  H25  CAP  CBH  112.66  3.000
 EP6  H24  CAP  CBH  117.44  3.000
 EP6  H25  CAP  CBG  110.65  3.000
 EP6  H24  CAP  CBG  118.89  3.000
 EP6  CBH  CAP  CBG   87.72  3.000
 EP6  H26  CBH  NBM  107.43  3.000
 EP6  H26  CBH  CAP  107.00  3.000
 EP6  NBM  CBH  CAP  120.98  3.000
 EP6  H26  CBH  CAQ  107.90  3.000
 EP6  CAP  CBH  CAQ   88.47  3.000
 EP6  NBM  CBH  CAQ  123.14  3.000
 EP6  CAR  NBM  CBF  119.75  3.000
 EP6  CBF  NBM  CBH  115.33  3.000
 EP6  CAR  NBM  CBH  113.63  3.000
 EP6  H28  CBF  CAA  106.18  3.000
 EP6  H28  CBF  CAB  105.16  3.000
 EP6  CAA  CBF  CAB  111.31  3.000
 EP6  H28  CBF  NBM  106.78  3.000
 EP6  CAA  CBF  NBM  111.33  3.000
 EP6  CAB  CBF  NBM  115.36  3.000
 EP6  H31  CAB  H30  107.41  3.000
 EP6  H31  CAB  H29  108.48  3.000
 EP6  H30  CAB  H29  107.46  3.000
 EP6  H31  CAB  CBF  111.79  3.000
 EP6  H30  CAB  CBF  109.29  3.000
 EP6  H29  CAB  CBF  112.21  3.000
 EP6  H34  CAA  H33  108.11  3.000
 EP6  H34  CAA  H32  108.12  3.000
 EP6  H33  CAA  H32  107.76  3.000
 EP6  H34  CAA  CBF  111.54  3.000
 EP6  H33  CAA  CBF  110.79  3.000
 EP6  H32  CAA  CBF  110.39  3.000
 EP6  H37  CBK  CBI  109.85  3.000
 EP6  H37  CBK  OAX  108.66  3.000
 EP6  CBI  CBK  OAX  105.57  3.000
 EP6  H37  CBK  CAR  108.11  3.000
 EP6  OAX  CBK  CAR  111.99  3.000
 EP6  CBI  CBK  CAR  112.59  3.000
 EP6  CBL  OAX  CBK  110.44  3.000
 EP6  H38  CBI  CBJ  111.77  3.000
 EP6  H38  CBI  OAG  111.44  3.000
 EP6  CBJ  CBI  OAG  110.96  3.000
 EP6  H38  CBI  CBK  111.91  3.000
 EP6  OAG  CBI  CBK  108.65  3.000
 EP6  CBJ  CBI  CBK  101.69  3.000
 EP6  H39  OAG  CBI  108.11  3.000
 EP6  H40  CBJ  CBL  110.16  3.000
 EP6  H40  CBJ  OAH  111.76  3.000
 EP6  CBL  CBJ  OAH  110.27  3.000
 EP6  H40  CBJ  CBI  108.37  3.000
 EP6  CBL  CBJ  CBI  100.15  3.000
 EP6  OAH  CBJ  CBI  115.51  3.000
 EP6  H41  OAH  CBJ  108.76  3.000
 EP6  H42  CBL  N9   105.91  3.000
 EP6  H42  CBL  CBJ  109.77  3.000
 EP6  N9   CBL  CBJ  114.78  3.000
 EP6  H42  CBL  OAX  111.46  3.000
 EP6  N9   CBL  OAX  110.03  3.000
 EP6  CBJ  CBL  OAX  105.00  3.000
 EP6  CBL  N9   C8   128.42  3.000
 EP6  CBL  N9   C4   125.49  3.000
 EP6  C8   N9   C4   106.00  3.000
 EP6  C8   N7   C5   104.42  3.000
 EP6  C4   N3   C2   111.69  3.000
 EP6  C6   N1   C2   119.18  3.000
 EP6  H44  N6   H43  118.32  3.000
 EP6  H44  N6   C6   120.24  3.000
 EP6  H43  N6   C6   121.24  3.000
 EP6  H36  CAR  H35  105.05  3.000
 EP6  H36  CAR  CBK  105.40  3.000
 EP6  H35  CAR  CBK  109.86  3.000
 EP6  H36  CAR  NBM  107.36  3.000
 EP6  H35  CAR  NBM  113.33  3.000
 EP6  CBK  CAR  NBM  115.00  3.000
 EP6  H18  CAN  H17  106.39  3.000
 EP6  H18  CAN  CAO  110.14  3.000
 EP6  H17  CAN  CAO  109.40  3.000
 EP6  H18  CAN  CBA  109.62  3.000
 EP6  H17  CAN  CBA  108.69  3.000
 EP6  CAO  CAN  CBA  112.41  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
 EP6  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 EP6  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 EP6  CONST_03  N9   C4   N3   C2    180.00   0.0  0
 EP6  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 EP6  CONST_05  C8   N7   C5   C4      0.00   0.0  0
 EP6  CONST_06  N7   C8   N9   C4      0.00   0.0  0
 EP6  CONST_07  N1   C2   N3   C4      0.00   0.0  0
 EP6  CONST_08  N9   C8   N7   C5      0.00   0.0  0
 EP6  CONST_09  C8   N9   C4   C5      0.00   0.0  0
 EP6  CONST_10  C8   N7   C5   C6    180.00   0.0  0
 EP6  CONST_11  N9   C4   C5   C6    180.00   0.0  0
 EP6  CONST_12  N3   C4   C5   C6      0.00   0.0  0
 EP6  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 EP6  CONST_14  N3   C4   N9   C8    180.00   0.0  0
 EP6  CONST_15  CBC  NAW  CBA  NAV     0.00   0.0  0
 EP6  CONST_16  NAW  CBC  CBB  NAV     0.00   0.0  0
 EP6  CONST_17  CAM  CBC  CBB  NAV   180.00   0.0  0
 EP6  CONST_18  CAI  CAK  CBB  NAV   180.00   0.0  0
 EP6  CONST_19  NAW  CBA  NAV  CBB     0.00   0.0  0
 EP6  CONST_20  CBA  NAW  CBC  CBB     0.00   0.0  0
 EP6  CONST_21  CAZ  CAM  CBC  CBB     0.00   0.0  0
 EP6  CONST_22  CAZ  CAI  CAK  CBB     0.00   0.0  0
 EP6  CONST_23  CBA  NAV  CBB  CAK   180.00   0.0  0
 EP6  CONST_24  NAW  CBC  CBB  CAK   180.00   0.0  0
 EP6  CONST_25  CAM  CBC  CBB  CAK     0.00   0.0  0
 EP6  CONST_26  CAM  CAZ  CAI  CAK     0.00   0.0  0
 EP6  CONST_27  CBC  CBB  CAK  CAI     0.00   0.0  0
 EP6  CONST_28  CBC  CAM  CAZ  CAI     0.00   0.0  0
 EP6  CONST_29  NAW  CBC  CAM  CAZ   180.00   0.0  0
 EP6  CONST_30  CBA  NAW  CBC  CAM   180.00   0.0  0
 EP6  CONST_31  CBA  NAV  CBB  CBC     0.00   0.0  0
 EP6  CONST_32  N7   C5   C4   N9      0.00   0.0  0
 EP6  CONST_33  N1   C6   C5   N7    180.00   0.0  0
 EP6  CONST_34  N3   C4   C5   N7    180.00   0.0  0
 EP6  CONST_35  CBL  N9   C4   C5    180.00   0.0  0
 EP6  CONST_36  N7   C8   N9   CBL   180.00   0.0  0
 EP6  CONST_37  N3   C4   N9   CBL     0.00   0.0  0
 EP6  CONST_38  N6   C6   N1   C2    180.00   0.0  0
 EP6  CONST_39  N6   C6   C5   C4    180.00   0.0  0
 EP6  CONST_40  CAN  CBA  NAV  CBB   180.00   0.0  0
 EP6  CONST_41  CBO  CAZ  CAI  CAK   180.00   0.0  0
 EP6  CONST_42  CBC  CAM  CAZ  CBO   180.00   0.0  0
 EP6  CONST_43  CAN  CBA  NAW  CBC   180.00   0.0  0
 EP6  CONST_44  N6   C6   C5   N7      0.00   0.0  0
 EP6  CONST_45  H2   C8   N9   C4    180.00   0.0  0
 EP6  CONST_46  H1   C2   N3   C4    180.00   0.0  0
 EP6  CONST_47  H4   CAK  CBB  NAV     0.00   0.0  0
 EP6  CONST_48  H15  CAM  CBC  CBB   180.00   0.0  0
 EP6  CONST_49  H5   CAI  CAK  CBB   180.00   0.0  0
 EP6  CONST_50  H3   NAV  CBB  CAK     0.00   0.0  0
 EP6  CONST_51  H43  N6   C6   C5      0.00   0.0  0
 EP6  CONST_52  H44  N6   C6   C5    180.00   0.0  0
 EP6  Var_01    CAO  CAN  CBA  NAV   127.42  30.0  1
 EP6  Var_02    CAC  CBO  CAZ  CAI  -122.66  30.0  2
 EP6  Var_03    CBG  CAO  CAN  CBA   176.69  30.0  2
 EP6  Var_04    CBK  CAR  NBM  CBH   127.99  30.0  1
 EP6  Var_05    CAB  CBF  NBM  CBH   117.65  30.0  3
 EP6  Var_06    H12  CAC  CBO  CAZ    59.98  30.0  3
 EP6  Var_07    H6   CAD  CBO  CAZ    61.08  30.0  3
 EP6  Var_08    H9   CAE  CBO  CAZ    59.12  30.0  3
 EP6  Var_09    H29  CAB  CBF  NBM    69.15  30.0  3
 EP6  Var_10    H32  CAA  CBF  NBM    54.51  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
 EP6  chir_01  CBG  CAP  CAQ  CAO  negativ
 EP6  chir_02  CBH  NBM  CAP  CAQ  positiv
 EP6  chir_03  CBK  OAX  CBI  CAR  negativ
 EP6  chir_04  CBI  OAG  CBK  CBJ  positiv
 EP6  chir_05  CBJ  OAH  CBI  CBL  positiv
 EP6  chir_06  CBL  OAX  N9   CBJ  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
 EP6  plan-1  C6   0.020
 EP6  plan-1  N6   0.020
 EP6  plan-1  H43  0.020
 EP6  plan-1  H44  0.020
 EP6  plan-2  NAV  0.020
 EP6  plan-2  CBB  0.020
 EP6  plan-2  CAK  0.020
 EP6  plan-2  CAI  0.020
 EP6  plan-2  CAZ  0.020
 EP6  plan-2  CBO  0.020
 EP6  plan-2  CAM  0.020
 EP6  plan-2  CBC  0.020
 EP6  plan-2  NAW  0.020
 EP6  plan-2  CBA  0.020
 EP6  plan-2  H4   0.020
 EP6  plan-2  H5   0.020
 EP6  plan-2  H15  0.020
 EP6  plan-2  CAN  0.020
 EP6  plan-2  H3   0.020
 EP6  plan-3  C2   0.020
 EP6  plan-3  C4   0.020
 EP6  plan-3  C5   0.020
 EP6  plan-3  C6   0.020
 EP6  plan-3  C8   0.020
 EP6  plan-3  CBL  0.020
 EP6  plan-3  N9   0.020
 EP6  plan-3  N7   0.020
 EP6  plan-3  N3   0.020
 EP6  plan-3  N1   0.020
 EP6  plan-3  N6   0.020
 EP6  plan-3  H1   0.020
 EP6  plan-3  H2   0.020

