# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:48:25 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN
#
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
 E67  E67  7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine  ligand  87  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E67
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
 E67  N1    N  N     0  -0.531    0.7189  -0.6621   0.5687
 E67  C2    C  CR6   0   0.562   -0.3287  -1.4887   0.3671
 E67  N3    N  N     0  -0.543   -1.5816  -1.1405   0.1726
 E67  C4    C  CR66  0   0.260   -1.8294   0.1918   0.1484
 E67  C5    C  CR66  0  -0.034   -0.8242   1.1564   0.3128
 E67  C6    C  CR6   0   0.527    0.4975   0.6347   0.5426
 E67  CAA   C  CR6   0   0.340   -3.4720   1.9628  -0.0727
 E67  CAB   C  CR6   0   0.314   -2.4435   2.9399   0.0844
 E67  CAC   C  CR16  0  -0.471   -1.1518   2.5293   0.2790
 E67  CAF   C  CR16  0  -0.482   -3.1601   0.6264  -0.0432
 E67  OAK   O  O2    0  -0.463   -4.7011   2.4633  -0.2402
 E67  OAL   O  O2    0  -0.466   -2.8608   4.2198   0.0293
 E67  CAM   C  CH3   0  -0.441   -1.8867   5.2364   0.1363
 E67  NAN   N  NH1   0  -0.690    1.5357   1.4568   0.7552
 E67  CAO   C  CH1   0  -0.048    2.8802   1.0087   1.0553
 E67  CAP   C  CH2   0  -0.465    3.6545   2.1299   1.7340
 E67  CAQ   C  CH2   0  -0.281    5.0745   1.6840   2.0448
 E67  NAR   N  NT    0  -0.414    5.7670   1.2405   0.8484
 E67  CAS   C  CH2   0  -0.284    5.0644   0.1404   0.2114
 E67  CAT   C  CH2   0  -0.436    3.6487   0.5377  -0.1751
 E67  NAU   N  NH1   0  -0.668   -0.0126  -2.8034   0.3506
 E67  CAV   C  CH2   0  -0.232   -0.9924  -3.8603   0.3027
 E67  CAW   C  CH2   0  -0.489   -0.3054  -5.2014   0.0927
 E67  CAX   C  CH2   0  -0.254   -1.3172  -6.3378   0.0531
 E67  NAY   N  NT    0  -0.407   -0.7069  -7.6518  -0.0366
 E67  CAZ   C  CH3   0  -0.519   -1.6779  -8.6917   0.2270
 E67  CBA   C  CH3   0  -0.528   -0.0605  -7.8775  -1.3123
 E67  CBB   C  CH2   0  -0.173   -5.7985   1.5651  -0.3340
 E67  CBC   C  CH2   0  -0.454   -7.0699   2.3761  -0.4626
 E67  CBD   C  CH2   0  -0.432   -8.2972   1.4738  -0.5193
 E67  CBE   C  CH2   0  -0.425   -9.5978   2.2582  -0.6310
 E67  CBF   C  CH2   0  -0.272  -10.8219   1.3563  -0.6730
 E67  NBG   N  NH2   0  -0.801  -12.0452   2.1404  -0.7707
 E67  CBH   C  CH2   0  -0.319    7.1447   0.9014   1.1377
 E67  CBI   C  CR6   0   0.086    7.9809   0.7379  -0.1051
 E67  CBJ   C  CR16  0  -0.283    7.8956   1.6659  -1.1418
 E67  CBK   C  CR16  0  -0.242    8.6941   1.5423  -2.2692
 E67  CBL   C  CR16  0  -0.272    9.5938   0.4876  -2.3783
 E67  CBM   C  CR16  0  -0.241    9.6832  -0.4429  -1.3529
 E67  CBN   C  CR16  0  -0.315    8.8779  -0.3178  -0.2265
 E67  HAC   H  HCR6  0   0.274   -0.3778   3.2735   0.4069
 E67  HAF   H  HCR6  0   0.275   -3.9192  -0.1348  -0.1589
 E67  HAM   H  HCH3  0   0.227   -1.3834   5.2207   1.1072
 E67  HAMA  H  HCH3  0   0.228   -1.1313   5.1609  -0.6509
 E67  HAMB  H  HCH3  0   0.262   -2.4118   6.1825   0.0313
 E67  HNAN  H  HNH1  0   0.406    1.3965   2.4484   0.6642
 E67  HAO   H  HCH1  0   0.232    2.8029   0.1688   1.7538
 E67  HAP   H  HCH2  0   0.229    3.6853   3.0075   1.0793
 E67  HAPA  H  HCH2  0   0.248    3.1585   2.4284   2.6603
 E67  HAQ   H  HCH2  0   0.242    5.6281   2.5186   2.4810
 E67  HAQA  H  HCH2  0   0.191    5.0417   0.8898   2.8122
 E67  HAS   H  HCH2  0   0.244    5.6125  -0.1622  -0.6825
 E67  HASA  H  HCH2  0   0.191    5.0297  -0.7444   0.8739
 E67  HAT   H  HCH2  0   0.244    3.1421  -0.3133  -0.6323
 E67  HATA  H  HCH2  0   0.219    3.6821   1.3430  -0.9150
 E67  HNAU  H  HNH1  0   0.382    0.9154  -3.0343   0.6655
 E67  HAV   H  HCH2  0   0.214   -1.5941  -3.8870   1.2203
 E67  HAVA  H  HCH2  0   0.227   -1.6883  -3.6698  -0.5170
 E67  HAW   H  HCH2  0   0.236    0.2720  -5.1584  -0.8341
 E67  HAWA  H  HCH2  0   0.228    0.4042  -5.3859   0.9052
 E67  HAX   H  HCH2  0   0.227   -1.9054  -6.3077   0.9751
 E67  HAXA  H  HCH2  0   0.187   -2.0313  -6.1663  -0.7729
 E67  HAZ   H  HCH3  0   0.189   -2.4941  -8.7243  -0.5126
 E67  HAZA  H  HCH3  0   0.231   -1.1904  -9.6680   0.2222
 E67  HAZB  H  HCH3  0   0.232   -2.1274  -8.5490   1.2108
 E67  HBA   H  HCH3  0   0.236    0.7317  -7.1501  -1.4854
 E67  HBAA  H  HCH3  0   0.234    0.3991  -8.8669  -1.3234
 E67  HBAB  H  HCH3  0   0.190   -0.7583  -7.8239  -2.1637
 E67  HBB   H  HCH2  0   0.224   -5.6753   0.9049  -1.2006
 E67  HBBA  H  HCH2  0   0.223   -5.8412   0.9314   0.5593
 E67  HBC   H  HCH2  0   0.230   -7.1560   3.0567   0.3893
 E67  HBCA  H  HCH2  0   0.231   -7.0239   2.9946  -1.3638
 E67  HBD   H  HCH2  0   0.219   -8.2098   0.7889  -1.3695
 E67  HBDA  H  HCH2  0   0.218   -8.3277   0.8448   0.3770
 E67  HBE   H  HCH2  0   0.213   -9.6821   2.9421   0.2212
 E67  HBEA  H  HCH2  0   0.215   -9.5807   2.8832  -1.5293
 E67  HBF   H  HCH2  0   0.212  -10.7576   0.7104  -1.5532
 E67  HBFA  H  HCH2  0   0.187  -10.7991   0.6875   0.2000
 E67  HNBG  H  HNH2  0   0.345  -12.8405   1.5181  -0.8374
 E67  HNBA  H  HNH2  0   0.337  -12.1773   2.6549   0.0919
 E67  HBH   H  HCH2  0   0.250    7.5713   1.7111   1.7384
 E67  HBHA  H  HCH2  0   0.211    7.2245  -0.0084   1.7567
 E67  HBJ   H  HCR6  0   0.243    7.1884   2.4825  -1.0653
 E67  HBK   H  HCR6  0   0.252    8.6145   2.2703  -3.0666
 E67  HBL   H  HCR6  0   0.253   10.2165   0.3913  -3.2585
 E67  HBM   H  HCR6  0   0.253   10.3746  -1.2723  -1.4303
 E67  HBN   H  HCR6  0   0.247    8.9475  -1.0547   0.5654

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
 E67  C6   N1    aromatic  1.316  0.020  1.316
 E67  N1   C2    aromatic  1.350  0.020  1.350
 E67  N3   C2    aromatic  1.315  0.020  1.315
 E67  C2   NAU   single    1.352  0.020  1.352
 E67  C4   N3    aromatic  1.355  0.020  1.355
 E67  C5   C4    aromatic  1.403  0.020  1.403
 E67  CAF  C4    aromatic  1.413  0.020  1.413
 E67  CAC  C5    aromatic  1.412  0.020  1.412
 E67  C5   C6    aromatic  1.439  0.020  1.439
 E67  NAN  C6    single    1.341  0.020  1.341
 E67  CAB  CAA   aromatic  1.427  0.020  1.427
 E67  OAK  CAA   single    1.338  0.020  1.338
 E67  CAA  CAF   aromatic  1.373  0.020  1.373
 E67  OAL  CAB   single    1.347  0.020  1.347
 E67  CAB  CAC   aromatic  1.369  0.020  1.369
 E67  CAC  HAC   single    0.930  0.020  1.080
 E67  CAF  HAF   single    0.930  0.020  1.080
 E67  OAK  CBB   single    1.421  0.020  1.421
 E67  CAM  OAL   single    1.412  0.020  1.412
 E67  CAM  HAM   single    0.970  0.020  1.090
 E67  CAM  HAMA  single    0.970  0.020  1.090
 E67  CAM  HAMB  single    0.970  0.020  1.090
 E67  NAN  CAO   single    1.449  0.020  1.449
 E67  NAN  HNAN  single    0.860  0.020  1.020
 E67  CAT  CAO   single    1.525  0.020  1.525
 E67  CAP  CAO   single    1.522  0.020  1.522
 E67  CAO  HAO   single    0.970  0.020  1.090
 E67  CAP  CAQ   single    1.520  0.020  1.520
 E67  CAP  HAP   single    0.970  0.020  1.090
 E67  CAP  HAPA  single    0.970  0.020  1.090
 E67  NAR  CAQ   single    1.452  0.020  1.452
 E67  CAQ  HAQ   single    0.970  0.020  1.090
 E67  CAQ  HAQA  single    0.970  0.020  1.090
 E67  NAR  CBH   single    1.448  0.020  1.448
 E67  NAR  CAS   single    1.452  0.020  1.452
 E67  CAT  CAS   single    1.520  0.020  1.520
 E67  CAS  HAS   single    0.970  0.020  1.090
 E67  CAS  HASA  single    0.970  0.020  1.090
 E67  CAT  HAT   single    0.970  0.020  1.090
 E67  CAT  HATA  single    0.970  0.020  1.090
 E67  NAU  CAV   single    1.442  0.020  1.442
 E67  NAU  HNAU  single    0.860  0.020  1.020
 E67  CAV  CAW   single    1.521  0.020  1.521
 E67  CAV  HAV   single    0.970  0.020  1.090
 E67  CAV  HAVA  single    0.970  0.020  1.090
 E67  CAW  CAX   single    1.522  0.020  1.522
 E67  CAW  HAW   single    0.970  0.020  1.090
 E67  CAW  HAWA  single    0.970  0.020  1.090
 E67  CAX  NAY   single    1.452  0.020  1.452
 E67  CAX  HAX   single    0.970  0.020  1.090
 E67  CAX  HAXA  single    0.970  0.020  1.090
 E67  NAY  CBA   single    1.448  0.020  1.448
 E67  NAY  CAZ   single    1.447  0.020  1.447
 E67  CAZ  HAZ   single    0.970  0.020  1.090
 E67  CAZ  HAZA  single    0.970  0.020  1.090
 E67  CAZ  HAZB  single    0.970  0.020  1.090
 E67  CBA  HBA   single    0.970  0.020  1.090
 E67  CBA  HBAA  single    0.970  0.020  1.090
 E67  CBA  HBAB  single    0.970  0.020  1.090
 E67  CBC  CBB   single    1.514  0.020  1.514
 E67  CBB  HBB   single    0.970  0.020  1.090
 E67  CBB  HBBA  single    0.970  0.020  1.090
 E67  CBD  CBC   single    1.524  0.020  1.524
 E67  CBC  HBC   single    0.970  0.020  1.090
 E67  CBC  HBCA  single    0.970  0.020  1.090
 E67  CBE  CBD   single    1.523  0.020  1.523
 E67  CBD  HBD   single    0.970  0.020  1.090
 E67  CBD  HBDA  single    0.970  0.020  1.090
 E67  CBF  CBE   single    1.521  0.020  1.521
 E67  CBE  HBE   single    0.970  0.020  1.090
 E67  CBE  HBEA  single    0.970  0.020  1.090
 E67  NBG  CBF   single    1.456  0.020  1.456
 E67  CBF  HBF   single    0.970  0.020  1.090
 E67  CBF  HBFA  single    0.970  0.020  1.090
 E67  NBG  HNBG  single    0.890  0.020  1.040
 E67  NBG  HNBA  single    0.890  0.020  1.040
 E67  CBI  CBH   single    1.507  0.020  1.507
 E67  CBH  HBH   single    0.970  0.020  1.090
 E67  CBH  HBHA  single    0.970  0.020  1.090
 E67  CBN  CBI   aromatic  1.391  0.020  1.391
 E67  CBI  CBJ   aromatic  1.394  0.020  1.394
 E67  CBK  CBJ   aromatic  1.387  0.020  1.387
 E67  CBJ  HBJ   single    0.930  0.020  1.080
 E67  CBL  CBK   aromatic  1.391  0.020  1.391
 E67  CBK  HBK   single    0.930  0.020  1.080
 E67  CBM  CBL   aromatic  1.388  0.020  1.388
 E67  CBL  HBL   single    0.930  0.020  1.080
 E67  CBM  CBN   aromatic  1.390  0.020  1.390
 E67  CBM  HBM   single    0.930  0.020  1.080
 E67  CBN  HBN   single    0.930  0.020  1.080

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
 E67  C6    N1   C2    118.04  3.000
 E67  NAU   C2   N3    118.59  3.000
 E67  NAU   C2   N1    114.57  3.000
 E67  N3    C2   N1    126.83  3.000
 E67  C4    N3   C2    115.93  3.000
 E67  CAF   C4   C5    118.63  3.000
 E67  CAF   C4   N3    118.49  3.000
 E67  C5    C4   N3    122.87  3.000
 E67  CAC   C5   C6    124.70  3.000
 E67  C6    C5   C4    115.31  3.000
 E67  CAC   C5   C4    119.97  3.000
 E67  NAN   C6   C5    120.92  3.000
 E67  NAN   C6   N1    118.09  3.000
 E67  C5    C6   N1    120.98  3.000
 E67  OAK   CAA  CAF   125.15  3.000
 E67  CAF   CAA  CAB   120.03  3.000
 E67  OAK   CAA  CAB   114.82  3.000
 E67  OAL   CAB  CAC   125.65  3.000
 E67  CAC   CAB  CAA   119.35  3.000
 E67  OAL   CAB  CAA   115.00  3.000
 E67  HAC   CAC  CAB   119.05  3.000
 E67  HAC   CAC  C5    120.02  3.000
 E67  CAB   CAC  C5    120.92  3.000
 E67  HAF   CAF  CAA   121.57  3.000
 E67  HAF   CAF  C4    117.33  3.000
 E67  CAA   CAF  C4    121.09  3.000
 E67  CBB   OAK  CAA   118.77  3.000
 E67  CAM   OAL  CAB   117.85  3.000
 E67  HAMB  CAM  HAMA  108.92  3.000
 E67  HAMB  CAM  HAM   108.69  3.000
 E67  HAMA  CAM  HAM   108.67  3.000
 E67  HAMB  CAM  OAL   106.62  3.000
 E67  HAMA  CAM  OAL   111.86  3.000
 E67  HAM   CAM  OAL   111.99  3.000
 E67  HNAN  NAN  CAO   116.89  3.000
 E67  HNAN  NAN  C6    118.88  3.000
 E67  CAO   NAN  C6    124.17  3.000
 E67  HAO   CAO  CAT   108.26  3.000
 E67  HAO   CAO  CAP   108.44  3.000
 E67  CAT   CAO  CAP   109.32  3.000
 E67  HAO   CAO  NAN   107.69  3.000
 E67  CAP   CAO  NAN   109.67  3.000
 E67  CAT   CAO  NAN   113.33  3.000
 E67  HAPA  CAP  HAP   107.50  3.000
 E67  HAPA  CAP  CAQ   109.32  3.000
 E67  HAP   CAP  CAQ   109.33  3.000
 E67  HAPA  CAP  CAO   110.39  3.000
 E67  HAP   CAP  CAO   109.75  3.000
 E67  CAQ   CAP  CAO   110.50  3.000
 E67  HAQA  CAQ  HAQ   106.68  3.000
 E67  HAQA  CAQ  NAR   111.52  3.000
 E67  HAQ   CAQ  NAR   108.70  3.000
 E67  HAQA  CAQ  CAP   108.97  3.000
 E67  HAQ   CAQ  CAP   109.32  3.000
 E67  NAR   CAQ  CAP   111.51  3.000
 E67  CBH   NAR  CAS   111.75  3.000
 E67  CAS   NAR  CAQ   111.23  3.000
 E67  CBH   NAR  CAQ   111.15  3.000
 E67  HASA  CAS  HAS   106.54  3.000
 E67  HASA  CAS  CAT   109.40  3.000
 E67  HAS   CAS  CAT   109.38  3.000
 E67  HASA  CAS  NAR   111.00  3.000
 E67  HAS   CAS  NAR   109.04  3.000
 E67  CAT   CAS  NAR   111.34  3.000
 E67  HATA  CAT  HAT   107.75  3.000
 E67  HATA  CAT  CAS   109.62  3.000
 E67  HAT   CAT  CAS   109.58  3.000
 E67  HATA  CAT  CAO   109.49  3.000
 E67  HAT   CAT  CAO   110.18  3.000
 E67  CAS   CAT  CAO   110.17  3.000
 E67  HNAU  NAU  CAV   117.94  3.000
 E67  HNAU  NAU  C2    115.76  3.000
 E67  CAV   NAU  C2    123.65  3.000
 E67  HAVA  CAV  HAV   106.40  3.000
 E67  HAVA  CAV  CAW   109.75  3.000
 E67  HAV   CAV  CAW   109.97  3.000
 E67  HAVA  CAV  NAU   109.27  3.000
 E67  HAV   CAV  NAU   111.26  3.000
 E67  CAW   CAV  NAU   110.11  3.000
 E67  HAWA  CAW  HAW   107.08  3.000
 E67  HAWA  CAW  CAX   108.94  3.000
 E67  HAW   CAW  CAX   111.01  3.000
 E67  HAWA  CAW  CAV   109.81  3.000
 E67  HAW   CAW  CAV   108.72  3.000
 E67  CAX   CAW  CAV   111.20  3.000
 E67  HAXA  CAX  HAX   106.15  3.000
 E67  HAXA  CAX  NAY   111.47  3.000
 E67  HAX   CAX  NAY   107.64  3.000
 E67  HAXA  CAX  CAW   109.46  3.000
 E67  HAX   CAX  CAW   108.36  3.000
 E67  NAY   CAX  CAW   113.45  3.000
 E67  CBA   NAY  CAZ   110.37  3.000
 E67  CAZ   NAY  CAX   110.93  3.000
 E67  CBA   NAY  CAX   112.54  3.000
 E67  HAZB  CAZ  HAZA  107.76  3.000
 E67  HAZB  CAZ  HAZ   107.69  3.000
 E67  HAZA  CAZ  HAZ   107.54  3.000
 E67  HAZB  CAZ  NAY   110.29  3.000
 E67  HAZA  CAZ  NAY   110.02  3.000
 E67  HAZ   CAZ  NAY   113.33  3.000
 E67  HBAB  CBA  HBAA  107.63  3.000
 E67  HBAB  CBA  HBA   107.76  3.000
 E67  HBAA  CBA  HBA   107.31  3.000
 E67  HBAB  CBA  NAY   112.98  3.000
 E67  HBAA  CBA  NAY   109.78  3.000
 E67  HBA   CBA  NAY   111.14  3.000
 E67  HBBA  CBB  HBB   107.49  3.000
 E67  HBBA  CBB  CBC   110.26  3.000
 E67  HBB   CBB  CBC   110.48  3.000
 E67  HBBA  CBB  OAK   109.98  3.000
 E67  HBB   CBB  OAK   110.24  3.000
 E67  CBC   CBB  OAK   108.40  3.000
 E67  HBCA  CBC  HBC   107.05  3.000
 E67  HBCA  CBC  CBD   109.75  3.000
 E67  HBC   CBC  CBD   109.50  3.000
 E67  HBCA  CBC  CBB   109.73  3.000
 E67  HBC   CBC  CBB   109.47  3.000
 E67  CBD   CBC  CBB   111.24  3.000
 E67  HBDA  CBD  HBD   106.15  3.000
 E67  HBDA  CBD  CBE   109.40  3.000
 E67  HBD   CBD  CBE   109.47  3.000
 E67  HBDA  CBD  CBC   109.38  3.000
 E67  HBD   CBD  CBC   109.56  3.000
 E67  CBE   CBD  CBC   112.67  3.000
 E67  HBEA  CBE  HBE   106.44  3.000
 E67  HBEA  CBE  CBF   109.18  3.000
 E67  HBE   CBE  CBF   109.24  3.000
 E67  HBEA  CBE  CBD   109.94  3.000
 E67  HBE   CBE  CBD   109.27  3.000
 E67  CBF   CBE  CBD   112.58  3.000
 E67  HBFA  CBF  HBF   106.17  3.000
 E67  HBFA  CBF  NBG   113.46  3.000
 E67  HBF   CBF  NBG   108.26  3.000
 E67  HBFA  CBF  CBE   108.78  3.000
 E67  HBF   CBF  CBE   108.97  3.000
 E67  NBG   CBF  CBE   111.02  3.000
 E67  HNBA  NBG  HNBG  105.41  3.000
 E67  HNBA  NBG  CBF   109.02  3.000
 E67  HNBG  NBG  CBF   109.48  3.000
 E67  HBHA  CBH  HBH   105.90  3.000
 E67  HBHA  CBH  CBI   109.46  3.000
 E67  HBH   CBH  CBI   108.46  3.000
 E67  HBHA  CBH  NAR   111.96  3.000
 E67  HBH   CBH  NAR   107.89  3.000
 E67  CBI   CBH  NAR   112.87  3.000
 E67  CBN   CBI  CBJ   118.68  3.000
 E67  CBJ   CBI  CBH   120.48  3.000
 E67  CBN   CBI  CBH   120.82  3.000
 E67  HBJ   CBJ  CBK   120.04  3.000
 E67  HBJ   CBJ  CBI   119.30  3.000
 E67  CBK   CBJ  CBI   120.66  3.000
 E67  HBK   CBK  CBL   119.98  3.000
 E67  HBK   CBK  CBJ   119.76  3.000
 E67  CBL   CBK  CBJ   120.25  3.000
 E67  HBL   CBL  CBM   120.28  3.000
 E67  HBL   CBL  CBK   120.22  3.000
 E67  CBM   CBL  CBK   119.49  3.000
 E67  HBM   CBM  CBN   119.79  3.000
 E67  HBM   CBM  CBL   120.14  3.000
 E67  CBN   CBM  CBL   120.07  3.000
 E67  HBN   CBN  CBM   119.57  3.000
 E67  HBN   CBN  CBI   119.58  3.000
 E67  CBM   CBN  CBI   120.84  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
 E67  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 E67  CONST_02  CAC   C5   C6   N1    180.00   0.0  0
 E67  CONST_03  C4    N3   C2   N1      0.00   0.0  0
 E67  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 E67  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 E67  CONST_06  CAF   C4   N3   C2    180.00   0.0  0
 E67  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 E67  CONST_08  CAC   C5   C4   N3    180.00   0.0  0
 E67  CONST_09  C6    C5   C4   N3      0.00   0.0  0
 E67  CONST_10  CAA   CAF  C4   N3    180.00   0.0  0
 E67  CONST_11  CAB   CAC  C5   C4      0.00   0.0  0
 E67  CONST_12  CAB   CAA  CAF  C4      0.00   0.0  0
 E67  CONST_13  CAA   CAF  C4   C5      0.00   0.0  0
 E67  CONST_14  CAA   CAB  CAC  C5      0.00   0.0  0
 E67  CONST_15  CAF   C4   C5   C6    180.00   0.0  0
 E67  CONST_16  CAB   CAC  C5   C6    180.00   0.0  0
 E67  CONST_17  CAF   C4   C5   CAC     0.00   0.0  0
 E67  CONST_18  CAF   CAA  CAB  CAC     0.00   0.0  0
 E67  CONST_19  CBL   CBM  CBN  CBI     0.00   0.0  0
 E67  CONST_20  CBL   CBK  CBJ  CBI     0.00   0.0  0
 E67  CONST_21  CBM   CBN  CBI  CBJ     0.00   0.0  0
 E67  CONST_22  CBM   CBL  CBK  CBJ     0.00   0.0  0
 E67  CONST_23  CBN   CBI  CBJ  CBK     0.00   0.0  0
 E67  CONST_24  CBN   CBM  CBL  CBK     0.00   0.0  0
 E67  CONST_25  NAN   C6   N1   C2    180.00   0.0  0
 E67  CONST_26  NAU   C2   N3   C4    180.00   0.0  0
 E67  CONST_27  NAN   C6   C5   C4    180.00   0.0  0
 E67  CONST_28  OAK   CAA  CAF  C4    180.00   0.0  0
 E67  CONST_29  OAL   CAB  CAC  C5    180.00   0.0  0
 E67  CONST_30  NAU   C2   N1   C6    180.00   0.0  0
 E67  CONST_31  NAN   C6   C5   CAC     0.00   0.0  0
 E67  CONST_32  OAK   CAA  CAB  CAC   180.00   0.0  0
 E67  CONST_33  OAL   CAB  CAA  CAF   180.00   0.0  0
 E67  CONST_34  CBM   CBN  CBI  CBH   180.00   0.0  0
 E67  CONST_35  CBK   CBJ  CBI  CBH   180.00   0.0  0
 E67  CONST_36  CAO   NAN  C6   N1      0.00   0.0  0
 E67  CONST_37  CAO   NAN  C6   C5    180.00   0.0  0
 E67  CONST_38  HAF   CAF  C4   N3      0.00   0.0  0
 E67  CONST_39  HAC   CAC  C5   C4    180.00   0.0  0
 E67  CONST_40  HBM   CBM  CBN  CBI   180.00   0.0  0
 E67  CONST_41  HBK   CBK  CBJ  CBI   180.00   0.0  0
 E67  CONST_42  HBN   CBN  CBI  CBJ   180.00   0.0  0
 E67  CONST_43  HBL   CBL  CBK  CBJ   180.00   0.0  0
 E67  CONST_44  HBJ   CBJ  CBK  CBL   180.00   0.0  0
 E67  CONST_45  CAV   NAU  C2   N1    180.00   0.0  0
 E67  CONST_46  CAV   NAU  C2   N3      0.00   0.0  0
 E67  CONST_47  HNAN  NAN  C6   N1    180.00   0.0  0
 E67  CONST_48  HNAU  NAU  C2   N1      0.00   0.0  0
 E67  Var_01    NAR   CAS  CAT  CAO   -57.52  30.0  1
 E67  Var_02    NAR   CAQ  CAP  CAO    56.72  30.0  1
 E67  Var_03    CAS   NAR  CAQ  CAP   -58.59  30.0  1
 E67  Var_04    CAT   CAS  NAR  CAQ    59.06  30.0  1
 E67  Var_05    CBI   CBH  NAR  CAQ  -167.01  30.0  3
 E67  Var_06    CBN   CBI  CBH  NAR  -136.60  30.0  3
 E67  Var_07    CAW   CAV  NAU  C2    171.82  30.0  3
 E67  Var_08    CBC   CBB  OAK  CAA   177.75  30.0  3
 E67  Var_09    HAM   CAM  OAL  CAB   -63.38  30.0  3
 E67  Var_10    CBD   CBC  CBB  OAK  -178.02  30.0  1
 E67  Var_11    CAX   CAW  CAV  NAU   179.40  30.0  3
 E67  Var_12    NAY   CAX  CAW  CAV  -175.28  30.0  3
 E67  Var_13    CBA   NAY  CAX  CAW   -68.54  30.0  3
 E67  Var_14    CBE   CBD  CBC  CBB   179.27  30.0  1
 E67  Var_15    CBF   CBE  CBD  CBC  -179.41  30.0  2
 E67  Var_16    NBG   CBF  CBE  CBD   179.62  30.0  1
 E67  Var_17    HBA   CBA  NAY  CAX    60.28  30.0  3
 E67  Var_18    HAZ   CAZ  NAY  CAX    63.35  30.0  3
 E67  Var_19    HNBG  NBG  CBF  CBE   177.57  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
 E67  chir_01  CAO  NAN  CAT  CAP  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
 E67  plan-1  CBH   0.020
 E67  plan-1  CBI   0.020
 E67  plan-1  CBJ   0.020
 E67  plan-1  CBK   0.020
 E67  plan-1  CBL   0.020
 E67  plan-1  CBM   0.020
 E67  plan-1  CBN   0.020
 E67  plan-1  HBJ   0.020
 E67  plan-1  HBK   0.020
 E67  plan-1  HBL   0.020
 E67  plan-1  HBM   0.020
 E67  plan-1  HBN   0.020
 E67  plan-2  N1    0.020
 E67  plan-2  C2    0.020
 E67  plan-2  N3    0.020
 E67  plan-2  C4    0.020
 E67  plan-2  C5    0.020
 E67  plan-2  C6    0.020
 E67  plan-2  CAA   0.020
 E67  plan-2  CAB   0.020
 E67  plan-2  CAC   0.020
 E67  plan-2  CAF   0.020
 E67  plan-2  OAK   0.020
 E67  plan-2  OAL   0.020
 E67  plan-2  NAN   0.020
 E67  plan-2  NAU   0.020
 E67  plan-2  HAC   0.020
 E67  plan-2  HAF   0.020
 E67  plan-3  C6    0.020
 E67  plan-3  NAN   0.020
 E67  plan-3  CAO   0.020
 E67  plan-3  HNAN  0.020
 E67  plan-4  C2    0.020
 E67  plan-4  NAU   0.020
 E67  plan-4  CAV   0.020
 E67  plan-4  HNAU  0.020

