# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:23:31 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-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(CCCCCN)CC3)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
 E72  E72  7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine  ligand  91  39  .  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_E72
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
 E72  N1    N  N     0  -0.533   -0.5623   0.7944   0.4210
 E72  C2    C  CR6   0   0.562    0.4980   1.6061   0.2252
 E72  N3    N  N     0  -0.543    1.7470   1.2408   0.0358
 E72  C4    C  CR66  0   0.261    1.9788  -0.0945   0.0255
 E72  C5    C  CR66  0  -0.038    0.9622  -1.0446   0.2035
 E72  C6    C  CR6   0   0.531   -0.3544  -0.5049   0.4219
 E72  CAA   C  CR6   0   0.339    3.5995  -1.8875  -0.1798
 E72  CAB   C  CR6   0   0.314    2.5590  -2.8501  -0.0123
 E72  CAC   C  CR16  0  -0.471    1.2731  -2.4217   0.1826
 E72  CAF   C  CR16  0  -0.482    3.3038  -0.5472  -0.1639
 E72  OAK   O  O2    0  -0.463    4.8221  -2.4046  -0.3442
 E72  OAL   O  O2    0  -0.466    2.9593  -4.1356  -0.0594
 E72  CAM   C  CH3   0  -0.441    1.9712  -5.1387   0.0472
 E72  NAN   N  NH1   0  -0.687   -1.3981  -1.3151   0.6556
 E72  CAO   C  CH1   0  -0.061   -2.7551  -0.8571   0.8680
 E72  CAP   C  CH2   0  -0.451   -3.5218  -1.8701   1.7071
 E72  CAQ   C  CH2   0  -0.283   -4.9617  -1.4201   1.9033
 E72  NAR   N  NT    0  -0.422   -5.6289  -1.2221   0.6298
 E72  CAS   C  CH2   0  -0.294   -4.9447  -0.2029  -0.1454
 E72  CAT   C  CH2   0  -0.431   -3.5060  -0.6025  -0.4358
 E72  NAU   N  NH1   0  -0.669    0.2063   2.9257   0.2138
 E72  CAV   C  CH2   0  -0.229    1.2109   3.9598   0.1659
 E72  CAW   C  CH2   0  -0.492    0.5531   5.3312   0.1442
 E72  CAX   C  CH2   0  -0.254    1.5972   6.4375   0.0995
 E72  NAY   N  NT    0  -0.407    1.0264   7.7687   0.0046
 E72  CAZ   C  CH3   0  -0.528    0.3639   8.1745   1.2258
 E72  CBA   C  CH3   0  -0.520    2.0366   8.7367  -0.3664
 E72  CBB   C  CH2   0  -0.172    5.9311  -1.5212  -0.4420
 E72  CBC   C  CH2   0  -0.454    7.1931  -2.3499  -0.5499
 E72  CBD   C  CH2   0  -0.432    8.4322  -1.4642  -0.6128
 E72  CBE   C  CH2   0  -0.426    9.7234  -2.2672  -0.6993
 E72  CBF   C  CH2   0  -0.272   10.9595  -1.3820  -0.7470
 E72  NBG   N  NH2   0  -0.801   12.1734  -2.1835  -0.8175
 E72  CBH   C  CH2   0  -0.251   -7.0425  -0.9334   0.7960
 E72  CBI   C  CH2   0  -0.435   -7.8674  -1.2060  -0.4550
 E72  CBJ   C  CH2   0  -0.421   -9.3494  -0.9299  -0.2358
 E72  CBK   C  CH2   0  -0.424  -10.1991  -1.2401  -1.4610
 E72  CBL   C  CH2   0  -0.272  -11.6756  -0.9514  -1.2420
 E72  NBM   N  NH2   0  -0.801  -12.4558  -1.2798  -2.4272
 E72  HAC   H  HCR6  0   0.274    0.4908  -3.1560   0.3176
 E72  HAF   H  HCR6  0   0.276    4.0717   0.2038  -0.2890
 E72  HAM   H  HCH3  0   0.262    2.4828  -6.0919  -0.0605
 E72  HAMA  H  HCH3  0   0.227    1.4694  -5.1180   1.0188
 E72  HAMB  H  HCH3  0   0.228    1.2156  -5.0507  -0.7386
 E72  HNAN  H  HNH1  0   0.403   -1.2711  -2.3072   0.5500
 E72  HAO   H  HCH1  0   0.238   -2.7019   0.0841   1.4219
 E72  HAP   H  HCH2  0   0.224   -3.5196  -2.8442   1.2069
 E72  HAPA  H  HCH2  0   0.244   -3.0422  -2.0006   2.6798
 E72  HAQ   H  HCH2  0   0.239   -5.5017  -2.1815   2.4708
 E72  HAQA  H  HCH2  0   0.187   -4.9745  -0.5012   2.5168
 E72  HAS   H  HCH2  0   0.242   -5.4717  -0.0437  -1.0869
 E72  HASA  H  HCH2  0   0.187   -4.9494   0.7675   0.3846
 E72  HAT   H  HCH2  0   0.239   -3.0133   0.1888  -1.0046
 E72  HATA  H  HCH2  0   0.218   -3.4906  -1.5090  -1.0485
 E72  HNAU  H  HNH1  0   0.383   -0.7226   3.1761   0.5097
 E72  HAV   H  HCH2  0   0.216    1.8903   3.8873   1.0241
 E72  HAVA  H  HCH2  0   0.223    1.8294   3.8308  -0.7265
 E72  HAW   H  HCH2  0   0.232   -0.0993   5.4168  -0.7292
 E72  HAWA  H  HCH2  0   0.234   -0.0819   5.4324   1.0288
 E72  HAX   H  HCH2  0   0.188    2.2683   6.3467   0.9727
 E72  HAXA  H  HCH2  0   0.228    2.2250   6.2820  -0.7828
 E72  HAZ   H  HCH3  0   0.190    1.0416   8.2002   2.0946
 E72  HAZA  H  HCH3  0   0.234   -0.0543   9.1746   1.1038
 E72  HAZB  H  HCH3  0   0.236   -0.4627   7.5071   1.4685
 E72  HBA   H  HCH3  0   0.232    2.4924   8.4588  -1.3179
 E72  HBAA  H  HCH3  0   0.231    1.5837   9.7218  -0.4877
 E72  HBAB  H  HCH3  0   0.189    2.8442   8.8308   0.3773
 E72  HBB   H  HCH2  0   0.224    5.8229  -0.8718  -1.3186
 E72  HBBA  H  HCH2  0   0.223    5.9755  -0.8760   0.4428
 E72  HBC   H  HCH2  0   0.230    7.2651  -3.0179   0.3133
 E72  HBCA  H  HCH2  0   0.231    7.1448  -2.9819  -1.4415
 E72  HBD   H  HCH2  0   0.219    8.3606  -0.7936  -1.4759
 E72  HBDA  H  HCH2  0   0.218    8.4639  -0.8198   0.2723
 E72  HBE   H  HCH2  0   0.213    9.7915  -2.9363   0.1660
 E72  HBEA  H  HCH2  0   0.215    9.7055  -2.9084  -1.5861
 E72  HBF   H  HCH2  0   0.212   10.9120  -0.7526  -1.6402
 E72  HBFA  H  HCH2  0   0.187   10.9371  -0.6961   0.1126
 E72  HNBG  H  HNH2  0   0.345   12.9776  -1.5727  -0.8845
 E72  HNBA  H  HNH2  0   0.337   12.2884  -2.6854   0.0550
 E72  HBH   H  HCH2  0   0.223   -7.4239  -1.5714   1.5986
 E72  HBHA  H  HCH2  0   0.186   -7.2089   0.1059   1.1303
 E72  HBI   H  HCH2  0   0.218   -7.5150  -0.5984  -1.2944
 E72  HBIA  H  HCH2  0   0.214   -7.7250  -2.2502  -0.7492
 E72  HBJ   H  HCH2  0   0.211   -9.7095  -1.5213   0.6135
 E72  HBJA  H  HCH2  0   0.212   -9.4856   0.1195   0.0478
 E72  HBK   H  HCH2  0   0.210   -9.8367  -0.6526  -2.3128
 E72  HBKA  H  HCH2  0   0.212  -10.0780  -2.2917  -1.7391
 E72  HBL   H  HCH2  0   0.210  -12.0389  -1.5657  -0.4130
 E72  HBLA  H  HCH2  0   0.186  -11.7885   0.0944  -0.9190
 E72  HNBM  H  HNH2  0   0.345  -13.4372  -1.1172  -2.2409
 E72  HNBB  H  HNH2  0   0.336  -12.2126  -0.6388  -3.1730

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
 E72  C2   N1    aromatic  1.350  0.020  1.350
 E72  N1   C6    aromatic  1.316  0.020  1.316
 E72  N3   C2    aromatic  1.315  0.020  1.315
 E72  NAU  C2    single    1.352  0.020  1.352
 E72  N3   C4    aromatic  1.355  0.020  1.355
 E72  CAF  C4    aromatic  1.413  0.020  1.413
 E72  C4   C5    aromatic  1.403  0.020  1.403
 E72  C5   CAC   aromatic  1.412  0.020  1.412
 E72  C5   C6    aromatic  1.440  0.020  1.440
 E72  C6   NAN   single    1.342  0.020  1.342
 E72  OAK  CAA   single    1.338  0.020  1.338
 E72  CAF  CAA   aromatic  1.373  0.020  1.373
 E72  CAA  CAB   aromatic  1.427  0.020  1.427
 E72  OAL  CAB   single    1.347  0.020  1.347
 E72  CAB  CAC   aromatic  1.369  0.020  1.369
 E72  CAC  HAC   single    0.930  0.020  1.080
 E72  CAF  HAF   single    0.930  0.020  1.080
 E72  CBB  OAK   single    1.421  0.020  1.421
 E72  OAL  CAM   single    1.412  0.020  1.412
 E72  CAM  HAM   single    0.970  0.020  1.090
 E72  CAM  HAMA  single    0.970  0.020  1.090
 E72  CAM  HAMB  single    0.970  0.020  1.090
 E72  NAN  CAO   single    1.448  0.020  1.448
 E72  NAN  HNAN  single    0.860  0.020  1.020
 E72  CAO  CAP   single    1.523  0.020  1.523
 E72  CAO  CAT   single    1.526  0.020  1.526
 E72  CAO  HAO   single    0.970  0.020  1.090
 E72  CAP  CAQ   single    1.521  0.020  1.521
 E72  CAP  HAP   single    0.970  0.020  1.090
 E72  CAP  HAPA  single    0.970  0.020  1.090
 E72  CAQ  NAR   single    1.451  0.020  1.451
 E72  CAQ  HAQ   single    0.970  0.020  1.090
 E72  CAQ  HAQA  single    0.970  0.020  1.090
 E72  CAS  NAR   single    1.452  0.020  1.452
 E72  NAR  CBH   single    1.452  0.020  1.452
 E72  CAT  CAS   single    1.521  0.020  1.521
 E72  CAS  HAS   single    0.970  0.020  1.090
 E72  CAS  HASA  single    0.970  0.020  1.090
 E72  CAT  HAT   single    0.970  0.020  1.090
 E72  CAT  HATA  single    0.970  0.020  1.090
 E72  NAU  CAV   single    1.443  0.020  1.443
 E72  NAU  HNAU  single    0.860  0.020  1.020
 E72  CAV  CAW   single    1.521  0.020  1.521
 E72  CAV  HAV   single    0.970  0.020  1.090
 E72  CAV  HAVA  single    0.970  0.020  1.090
 E72  CAX  CAW   single    1.522  0.020  1.522
 E72  CAW  HAW   single    0.970  0.020  1.090
 E72  CAW  HAWA  single    0.970  0.020  1.090
 E72  NAY  CAX   single    1.452  0.020  1.452
 E72  CAX  HAX   single    0.970  0.020  1.090
 E72  CAX  HAXA  single    0.970  0.020  1.090
 E72  CAZ  NAY   single    1.447  0.020  1.447
 E72  CBA  NAY   single    1.448  0.020  1.448
 E72  CAZ  HAZ   single    0.970  0.020  1.090
 E72  CAZ  HAZA  single    0.970  0.020  1.090
 E72  CAZ  HAZB  single    0.970  0.020  1.090
 E72  CBA  HBA   single    0.970  0.020  1.090
 E72  CBA  HBAA  single    0.970  0.020  1.090
 E72  CBA  HBAB  single    0.970  0.020  1.090
 E72  CBC  CBB   single    1.514  0.020  1.514
 E72  CBB  HBB   single    0.970  0.020  1.090
 E72  CBB  HBBA  single    0.970  0.020  1.090
 E72  CBC  CBD   single    1.524  0.020  1.524
 E72  CBC  HBC   single    0.970  0.020  1.090
 E72  CBC  HBCA  single    0.970  0.020  1.090
 E72  CBD  CBE   single    1.523  0.020  1.523
 E72  CBD  HBD   single    0.970  0.020  1.090
 E72  CBD  HBDA  single    0.970  0.020  1.090
 E72  CBE  CBF   single    1.521  0.020  1.521
 E72  CBE  HBE   single    0.970  0.020  1.090
 E72  CBE  HBEA  single    0.970  0.020  1.090
 E72  CBF  NBG   single    1.456  0.020  1.456
 E72  CBF  HBF   single    0.970  0.020  1.090
 E72  CBF  HBFA  single    0.970  0.020  1.090
 E72  NBG  HNBG  single    0.890  0.020  1.040
 E72  NBG  HNBA  single    0.890  0.020  1.040
 E72  CBH  CBI   single    1.523  0.020  1.523
 E72  CBH  HBH   single    0.970  0.020  1.090
 E72  CBH  HBHA  single    0.970  0.020  1.090
 E72  CBI  CBJ   single    1.523  0.020  1.523
 E72  CBI  HBI   single    0.970  0.020  1.090
 E72  CBI  HBIA  single    0.970  0.020  1.090
 E72  CBJ  CBK   single    1.523  0.020  1.523
 E72  CBJ  HBJ   single    0.970  0.020  1.090
 E72  CBJ  HBJA  single    0.970  0.020  1.090
 E72  CBK  CBL   single    1.520  0.020  1.520
 E72  CBK  HBK   single    0.970  0.020  1.090
 E72  CBK  HBKA  single    0.970  0.020  1.090
 E72  CBL  NBM   single    1.456  0.020  1.456
 E72  CBL  HBL   single    0.970  0.020  1.090
 E72  CBL  HBLA  single    0.970  0.020  1.090
 E72  NBM  HNBM  single    0.890  0.020  1.040
 E72  NBM  HNBB  single    0.890  0.020  1.040

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
 E72  C6    N1   C2    118.02  3.000
 E72  NAU   C2   N3    118.36  3.000
 E72  NAU   C2   N1    114.76  3.000
 E72  N3    C2   N1    126.87  3.000
 E72  C4    N3   C2    115.93  3.000
 E72  CAF   C4   C5    118.66  3.000
 E72  C5    C4   N3    122.85  3.000
 E72  CAF   C4   N3    118.50  3.000
 E72  CAC   C5   C6    124.70  3.000
 E72  C6    C5   C4    115.35  3.000
 E72  CAC   C5   C4    119.94  3.000
 E72  NAN   C6   C5    120.76  3.000
 E72  NAN   C6   N1    118.26  3.000
 E72  C5    C6   N1    120.97  3.000
 E72  OAK   CAA  CAF   125.16  3.000
 E72  CAF   CAA  CAB   120.01  3.000
 E72  OAK   CAA  CAB   114.84  3.000
 E72  OAL   CAB  CAC   125.63  3.000
 E72  CAC   CAB  CAA   119.36  3.000
 E72  OAL   CAB  CAA   115.01  3.000
 E72  HAC   CAC  CAB   118.99  3.000
 E72  HAC   CAC  C5    120.07  3.000
 E72  CAB   CAC  C5    120.93  3.000
 E72  HAF   CAF  CAA   121.59  3.000
 E72  HAF   CAF  C4    117.32  3.000
 E72  CAA   CAF  C4    121.10  3.000
 E72  CBB   OAK  CAA   118.78  3.000
 E72  CAM   OAL  CAB   117.85  3.000
 E72  HAMB  CAM  HAMA  108.65  3.000
 E72  HAMB  CAM  HAM   108.94  3.000
 E72  HAMA  CAM  HAM   108.69  3.000
 E72  HAMB  CAM  OAL   111.84  3.000
 E72  HAMA  CAM  OAL   112.00  3.000
 E72  HAM   CAM  OAL   106.62  3.000
 E72  HNAN  NAN  CAO   116.48  3.000
 E72  HNAN  NAN  C6    118.63  3.000
 E72  CAO   NAN  C6    124.30  3.000
 E72  HAO   CAO  CAT   108.25  3.000
 E72  HAO   CAO  CAP   108.55  3.000
 E72  CAT   CAO  CAP   109.52  3.000
 E72  HAO   CAO  NAN   107.52  3.000
 E72  CAT   CAO  NAN   112.87  3.000
 E72  CAP   CAO  NAN   110.02  3.000
 E72  HAPA  CAP  HAP   107.44  3.000
 E72  HAPA  CAP  CAQ   109.63  3.000
 E72  HAP   CAP  CAQ   108.90  3.000
 E72  HAPA  CAP  CAO   110.44  3.000
 E72  HAP   CAP  CAO   109.82  3.000
 E72  CAQ   CAP  CAO   110.54  3.000
 E72  HAQA  CAQ  HAQ   106.59  3.000
 E72  HAQA  CAQ  NAR   111.62  3.000
 E72  HAQ   CAQ  NAR   108.89  3.000
 E72  HAQA  CAQ  CAP   109.18  3.000
 E72  HAQ   CAQ  CAP   109.19  3.000
 E72  NAR   CAQ  CAP   111.24  3.000
 E72  CBH   NAR  CAS   112.35  3.000
 E72  CBH   NAR  CAQ   111.97  3.000
 E72  CAS   NAR  CAQ   110.35  3.000
 E72  HASA  CAS  HAS   106.47  3.000
 E72  HASA  CAS  CAT   109.03  3.000
 E72  HAS   CAS  CAT   109.30  3.000
 E72  HASA  CAS  NAR   110.99  3.000
 E72  HAS   CAS  NAR   109.61  3.000
 E72  CAT   CAS  NAR   111.30  3.000
 E72  HATA  CAT  HAT   107.60  3.000
 E72  HATA  CAT  CAS   109.74  3.000
 E72  HAT   CAT  CAS   109.62  3.000
 E72  HATA  CAT  CAO   109.47  3.000
 E72  HAT   CAT  CAO   110.12  3.000
 E72  CAS   CAT  CAO   110.25  3.000
 E72  HNAU  NAU  CAV   118.30  3.000
 E72  HNAU  NAU  C2    116.08  3.000
 E72  CAV   NAU  C2    123.36  3.000
 E72  HAVA  CAV  HAV   106.28  3.000
 E72  HAVA  CAV  CAW   109.83  3.000
 E72  HAV   CAV  CAW   109.79  3.000
 E72  HAVA  CAV  NAU   109.67  3.000
 E72  HAV   CAV  NAU   110.98  3.000
 E72  CAW   CAV  NAU   110.22  3.000
 E72  HAWA  CAW  HAW   107.00  3.000
 E72  HAWA  CAW  CAX   110.78  3.000
 E72  HAW   CAW  CAX   109.21  3.000
 E72  HAWA  CAW  CAV   108.84  3.000
 E72  HAW   CAW  CAV   109.88  3.000
 E72  CAX   CAW  CAV   111.05  3.000
 E72  HAXA  CAX  HAX   106.09  3.000
 E72  HAXA  CAX  NAY   107.65  3.000
 E72  HAX   CAX  NAY   111.46  3.000
 E72  HAXA  CAX  CAW   108.31  3.000
 E72  HAX   CAX  CAW   109.50  3.000
 E72  NAY   CAX  CAW   113.50  3.000
 E72  CBA   NAY  CAZ   110.38  3.000
 E72  CBA   NAY  CAX   110.83  3.000
 E72  CAZ   NAY  CAX   112.46  3.000
 E72  HAZB  CAZ  HAZA  107.19  3.000
 E72  HAZB  CAZ  HAZ   107.77  3.000
 E72  HAZA  CAZ  HAZ   107.60  3.000
 E72  HAZB  CAZ  NAY   111.31  3.000
 E72  HAZA  CAZ  NAY   109.77  3.000
 E72  HAZ   CAZ  NAY   112.96  3.000
 E72  HBAB  CBA  HBAA  107.60  3.000
 E72  HBAB  CBA  HBA   107.71  3.000
 E72  HBAA  CBA  HBA   107.84  3.000
 E72  HBAB  CBA  NAY   113.30  3.000
 E72  HBAA  CBA  NAY   110.04  3.000
 E72  HBA   CBA  NAY   110.17  3.000
 E72  HBBA  CBB  HBB   107.51  3.000
 E72  HBBA  CBB  CBC   110.24  3.000
 E72  HBB   CBB  CBC   110.46  3.000
 E72  HBBA  CBB  OAK   110.00  3.000
 E72  HBB   CBB  OAK   110.26  3.000
 E72  CBC   CBB  OAK   108.38  3.000
 E72  HBCA  CBC  HBC   107.05  3.000
 E72  HBCA  CBC  CBD   109.75  3.000
 E72  HBC   CBC  CBD   109.51  3.000
 E72  HBCA  CBC  CBB   109.73  3.000
 E72  HBC   CBC  CBB   109.45  3.000
 E72  CBD   CBC  CBB   111.26  3.000
 E72  HBDA  CBD  HBD   106.17  3.000
 E72  HBDA  CBD  CBE   109.37  3.000
 E72  HBD   CBD  CBE   109.48  3.000
 E72  HBDA  CBD  CBC   109.39  3.000
 E72  HBD   CBD  CBC   109.58  3.000
 E72  CBE   CBD  CBC   112.66  3.000
 E72  HBEA  CBE  HBE   106.44  3.000
 E72  HBEA  CBE  CBF   109.20  3.000
 E72  HBE   CBE  CBF   109.24  3.000
 E72  HBEA  CBE  CBD   109.94  3.000
 E72  HBE   CBE  CBD   109.25  3.000
 E72  CBF   CBE  CBD   112.58  3.000
 E72  HBFA  CBF  HBF   106.17  3.000
 E72  HBFA  CBF  NBG   113.45  3.000
 E72  HBF   CBF  NBG   108.26  3.000
 E72  HBFA  CBF  CBE   108.77  3.000
 E72  HBF   CBF  CBE   108.98  3.000
 E72  NBG   CBF  CBE   111.01  3.000
 E72  HNBA  NBG  HNBG  105.41  3.000
 E72  HNBA  NBG  CBF   109.00  3.000
 E72  HNBG  NBG  CBF   109.47  3.000
 E72  HBHA  CBH  HBH   105.91  3.000
 E72  HBHA  CBH  CBI   109.60  3.000
 E72  HBH   CBH  CBI   108.03  3.000
 E72  HBHA  CBH  NAR   111.62  3.000
 E72  HBH   CBH  NAR   107.90  3.000
 E72  CBI   CBH  NAR   113.43  3.000
 E72  HBIA  CBI  HBI   106.36  3.000
 E72  HBIA  CBI  CBJ   109.77  3.000
 E72  HBI   CBI  CBJ   108.84  3.000
 E72  HBIA  CBI  CBH   108.73  3.000
 E72  HBI   CBI  CBH   110.87  3.000
 E72  CBJ   CBI  CBH   112.10  3.000
 E72  HBJA  CBJ  HBJ   105.98  3.000
 E72  HBJA  CBJ  CBK   109.51  3.000
 E72  HBJ   CBJ  CBK   109.28  3.000
 E72  HBJA  CBJ  CBI   109.38  3.000
 E72  HBJ   CBJ  CBI   109.48  3.000
 E72  CBK   CBJ  CBI   112.96  3.000
 E72  HBKA  CBK  HBK   106.31  3.000
 E72  HBKA  CBK  CBL   109.05  3.000
 E72  HBK   CBK  CBL   109.34  3.000
 E72  HBKA  CBK  CBJ   109.78  3.000
 E72  HBK   CBK  CBJ   109.36  3.000
 E72  CBL   CBK  CBJ   112.79  3.000
 E72  HBLA  CBL  HBL   106.09  3.000
 E72  HBLA  CBL  NBM   113.46  3.000
 E72  HBL   CBL  NBM   108.19  3.000
 E72  HBLA  CBL  CBK   108.81  3.000
 E72  HBL   CBL  CBK   108.98  3.000
 E72  NBM   CBL  CBK   111.11  3.000
 E72  HNBB  NBM  HNBM  105.46  3.000
 E72  HNBB  NBM  CBL   109.14  3.000
 E72  HNBM  NBM  CBL   109.48  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
 E72  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 E72  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 E72  CONST_03  CAC   C5   C6   N1    180.00   0.0  0
 E72  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 E72  CONST_05  CAF   C4   N3   C2    180.00   0.0  0
 E72  CONST_06  C5    C4   N3   C2      0.00   0.0  0
 E72  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 E72  CONST_08  CAA   CAF  C4   N3    180.00   0.0  0
 E72  CONST_09  CAC   C5   C4   N3    180.00   0.0  0
 E72  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 E72  CONST_11  CAB   CAA  CAF  C4      0.00   0.0  0
 E72  CONST_12  CAB   CAC  C5   C4      0.00   0.0  0
 E72  CONST_13  CAA   CAF  C4   C5      0.00   0.0  0
 E72  CONST_14  CAA   CAB  CAC  C5      0.00   0.0  0
 E72  CONST_15  CAF   C4   C5   C6    180.00   0.0  0
 E72  CONST_16  CAB   CAC  C5   C6    180.00   0.0  0
 E72  CONST_17  CAF   C4   C5   CAC     0.00   0.0  0
 E72  CONST_18  CAF   CAA  CAB  CAC     0.00   0.0  0
 E72  CONST_19  NAN   C6   N1   C2    180.00   0.0  0
 E72  CONST_20  NAU   C2   N3   C4    180.00   0.0  0
 E72  CONST_21  OAK   CAA  CAF  C4    180.00   0.0  0
 E72  CONST_22  NAN   C6   C5   C4    180.00   0.0  0
 E72  CONST_23  OAL   CAB  CAC  C5    180.00   0.0  0
 E72  CONST_24  NAU   C2   N1   C6    180.00   0.0  0
 E72  CONST_25  NAN   C6   C5   CAC     0.00   0.0  0
 E72  CONST_26  OAK   CAA  CAB  CAC   180.00   0.0  0
 E72  CONST_27  OAL   CAB  CAA  CAF   180.00   0.0  0
 E72  CONST_28  CAO   NAN  C6   N1      0.00   0.0  0
 E72  CONST_29  CAO   NAN  C6   C5    180.00   0.0  0
 E72  CONST_30  HAF   CAF  C4   N3      0.00   0.0  0
 E72  CONST_31  HAC   CAC  C5   C4    180.00   0.0  0
 E72  CONST_32  CAV   NAU  C2   N1    180.00   0.0  0
 E72  CONST_33  CAV   NAU  C2   N3      0.00   0.0  0
 E72  CONST_34  HNAU  NAU  C2   N1      0.00   0.0  0
 E72  CONST_35  HNAN  NAN  C6   N1    180.00   0.0  0
 E72  Var_01    NAR   CAQ  CAP  CAO    57.42  30.0  1
 E72  Var_02    NAR   CAS  CAT  CAO   -57.69  30.0  1
 E72  Var_03    CAS   NAR  CAQ  CAP   -60.28  30.0  1
 E72  Var_04    CAT   CAS  NAR  CAQ    60.56  30.0  1
 E72  Var_05    CBI   CBH  NAR  CAQ  -159.41  30.0  3
 E72  Var_06    CAW   CAV  NAU  C2    179.15  30.0  3
 E72  Var_07    CBC   CBB  OAK  CAA   177.11  30.0  2
 E72  Var_08    CBJ   CBI  CBH  NAR   178.43  30.0  3
 E72  Var_09    HAM   CAM  OAL  CAB   177.32  30.0  3
 E72  Var_10    CBD   CBC  CBB  OAK  -178.14  30.0  1
 E72  Var_11    CAX   CAW  CAV  NAU   179.76  30.0  3
 E72  Var_12    NAY   CAX  CAW  CAV   176.87  30.0  1
 E72  Var_13    CAZ   NAY  CAX  CAW    70.18  30.0  2
 E72  Var_14    CBE   CBD  CBC  CBB   179.07  30.0  3
 E72  Var_15    CBF   CBE  CBD  CBC  -179.39  30.0  3
 E72  Var_16    NBG   CBF  CBE  CBD   179.50  30.0  3
 E72  Var_17    CBK   CBJ  CBI  CBH  -178.10  30.0  3
 E72  Var_18    CBL   CBK  CBJ  CBI  -179.49  30.0  3
 E72  Var_19    NBM   CBL  CBK  CBJ  -179.12  30.0  3
 E72  Var_20    HAZ   CAZ  NAY  CAX    60.35  30.0  3
 E72  Var_21    HBA   CBA  NAY  CAX    58.11  30.0  3
 E72  Var_22    HNBG  NBG  CBF  CBE   177.82  30.0  3
 E72  Var_23    HNBM  NBM  CBL  CBK   177.53  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
 E72  chir_01  CAO  NAN  CAP  CAT  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
 E72  plan-1  N1    0.020
 E72  plan-1  C2    0.020
 E72  plan-1  N3    0.020
 E72  plan-1  C4    0.020
 E72  plan-1  C5    0.020
 E72  plan-1  C6    0.020
 E72  plan-1  CAA   0.020
 E72  plan-1  CAB   0.020
 E72  plan-1  CAC   0.020
 E72  plan-1  CAF   0.020
 E72  plan-1  OAK   0.020
 E72  plan-1  OAL   0.020
 E72  plan-1  NAN   0.020
 E72  plan-1  NAU   0.020
 E72  plan-1  HAC   0.020
 E72  plan-1  HAF   0.020
 E72  plan-2  C6    0.020
 E72  plan-2  NAN   0.020
 E72  plan-2  CAO   0.020
 E72  plan-2  HNAN  0.020
 E72  plan-3  C2    0.020
 E72  plan-3  NAU   0.020
 E72  plan-3  CAV   0.020
 E72  plan-3  HNAU  0.020

