# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 12:15:58 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3
#
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
 AEE  AEE  6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  65  33  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AEE
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
 AEE  CAQ   C  CH2   0  -0.274  -7.1777  -0.0382  -1.1847
 AEE  CAO   C  CH2   0  -0.271  -8.1064   0.1665  -0.0033
 AEE  NBF   N  NT    0  -0.414  -7.8207   1.4182   0.6707
 AEE  CAN   C  CH2   0  -0.255  -8.7523   1.6521   1.7598
 AEE  CAA   C  CH3   0  -0.659  -8.6530   3.0468   2.3553
 AEE  CAP   C  CH2   0  -0.276  -6.4357   1.4376   1.1008
 AEE  CAR   C  CH2   0  -0.270  -5.5009   1.2269  -0.0746
 AEE  NBG   N  NT    0  -0.413  -5.7956  -0.0218  -0.7485
 AEE  CAS   C  CH2   0  -0.308  -4.8792  -0.2918  -1.8352
 AEE  CAX   C  CR6   0   0.088  -3.4793  -0.5514  -1.3454
 AEE  CAI   C  CR16  0  -0.241  -3.2469  -1.4616  -0.3172
 AEE  CAK   C  CR16  0  -0.262  -1.9633  -1.7158   0.1341
 AEE  CAJ   C  CR16  0  -0.263  -2.3856   0.0982  -1.9067
 AEE  CAL   C  CR16  0  -0.271  -1.0971  -0.1576  -1.4661
 AEE  CAY   C  CR6   0   0.071  -0.8630  -1.0662  -0.4336
 AEE  CBA   C  CR5   0   0.430   0.4966  -1.3029   0.0368
 AEE  NAW   N  NR15  0  -0.714   0.8455  -2.4461   0.7240
 AEE  CAM   C  CR15  0  -0.449   1.6082  -0.5051  -0.0755
 AEE  C5    C  CR56  0  -0.040   2.6733  -1.1959   0.5644
 AEE  C4    C  CR56  0   0.464   2.1591  -2.4042   1.0437
 AEE  N3    N  N     0  -0.456   2.8490  -3.3474   1.6918
 AEE  C2    C  CR16  0   0.003   4.1155  -3.0245   1.8554
 AEE  N1    N  N     0  -0.507   4.7413  -1.9122   1.4699
 AEE  C6    C  CR6   0   0.444   4.0439  -0.9769   0.8217
 AEE  NAV   N  NH1   0  -0.667   4.6651   0.1408   0.4169
 AEE  CBE   C  CH1   0  -0.155   6.0615   0.4472   0.6876
 AEE  CAB   C  CH3   0  -0.642   6.2773   0.9297   2.1205
 AEE  CAZ   C  CR6   0   0.143   6.5461   1.4525  -0.3313
 AEE  CAG   C  CR16  0  -0.327   7.5228   1.1040  -1.2580
 AEE  CAD   C  CR16  0  -0.227   7.9737   2.0252  -2.1955
 AEE  CAC   C  CR16  0  -0.256   7.4445   3.3079  -2.2210
 AEE  CAE   C  CR16  0  -0.213   6.4656   3.6649  -1.3015
 AEE  CAH   C  CR16  0  -0.299   6.0241   2.7448  -0.3616
 AEE  HAQ1  H  HCH2  0   0.225  -7.3966  -1.0049  -1.6448
 AEE  HAQ2  H  HCH2  0   0.188  -7.3778   0.7380  -1.9436
 AEE  HAO1  H  HCH2  0   0.187  -8.0121  -0.6961   0.6795
 AEE  HAO2  H  HCH2  0   0.223  -9.1388   0.1805  -0.3613
 AEE  HAN1  H  HCH2  0   0.184  -8.6319   0.9011   2.5596
 AEE  HAN2  H  HCH2  0   0.216  -9.7616   1.5147   1.3625
 AEE  HAA1  H  HCH3  0   0.217  -8.7460   3.8083   1.5799
 AEE  HAA2  H  HCH3  0   0.226  -9.4566   3.1998   3.0760
 AEE  HAA3  H  HCH3  0   0.216  -7.7134   3.2126   2.8827
 AEE  HAP1  H  HCH2  0   0.228  -6.2002   2.4032   1.5505
 AEE  HAP2  H  HCH2  0   0.186  -6.2383   0.6648   1.8653
 AEE  HAR1  H  HCH2  0   0.239  -4.4733   1.2090   0.2938
 AEE  HAR2  H  HCH2  0   0.185  -5.5842   2.0857  -0.7636
 AEE  HAS1  H  HCH2  0   0.243  -5.2415  -1.1796  -2.3633
 AEE  HAS2  H  HCH2  0   0.200  -4.8599   0.5225  -2.5791
 AEE  HAI   H  HCR6  0   0.241  -4.0847  -1.9643   0.1492
 AEE  HAK   H  HCR6  0   0.216  -1.8335  -2.4124   0.9533
 AEE  HAJ   H  HCR6  0   0.231  -2.5384   0.8158  -2.7040
 AEE  HAL   H  HCR6  0   0.216  -0.2658   0.3522  -1.9360
 AEE  HAW   H  HNR5  0   0.401   0.2418  -3.2318   0.9063
 AEE  HAM   H  HCR5  0   0.219   1.6367   0.4682  -0.5399
 AEE  H2    H  HCR6  0   0.238   4.7341  -3.7507   2.3729
 AEE  HAV   H  HNH1  0   0.388   4.1053   0.8516  -0.0252
 AEE  HBE   H  HCH1  0   0.243   6.6282  -0.4764   0.5542
 AEE  HAB1  H  HCH3  0   0.222   5.7081   1.8361   2.3301
 AEE  HAB2  H  HCH3  0   0.239   5.9673   0.1627   2.8295
 AEE  HAB3  H  HCH3  0   0.236   7.3324   1.1451   2.2917
 AEE  HAG   H  HCR6  0   0.235   7.9374   0.1028  -1.2471
 AEE  HAD   H  HCR6  0   0.251   8.7373   1.7388  -2.9073
 AEE  HAC   H  HCR6  0   0.254   7.7934   4.0266  -2.9510
 AEE  HAE   H  HCR6  0   0.256   6.0490   4.6637  -1.3131
 AEE  HAH   H  HCR6  0   0.237   5.2682   3.0449   0.3557

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
 AEE  CAQ  CAO   single    1.517  0.020  1.517
 AEE  CAQ  NBG   single    1.449  0.020  1.449
 AEE  CAQ  HAQ1  single    0.970  0.020  1.090
 AEE  CAQ  HAQ2  single    0.970  0.020  1.090
 AEE  CAO  NBF   single    1.450  0.020  1.450
 AEE  CAO  HAO1  single    0.970  0.020  1.090
 AEE  CAO  HAO2  single    0.970  0.020  1.090
 AEE  NBF  CAN   single    1.452  0.020  1.452
 AEE  NBF  CAP   single    1.450  0.020  1.450
 AEE  CAN  CAA   single    1.520  0.020  1.520
 AEE  CAN  HAN1  single    0.970  0.020  1.090
 AEE  CAN  HAN2  single    0.970  0.020  1.090
 AEE  CAA  HAA1  single    0.970  0.020  1.090
 AEE  CAA  HAA2  single    0.970  0.020  1.090
 AEE  CAA  HAA3  single    0.970  0.020  1.090
 AEE  CAP  CAR   single    1.516  0.020  1.516
 AEE  CAP  HAP1  single    0.970  0.020  1.090
 AEE  CAP  HAP2  single    0.970  0.020  1.090
 AEE  CAR  NBG   single    1.449  0.020  1.449
 AEE  CAR  HAR1  single    0.970  0.020  1.090
 AEE  CAR  HAR2  single    0.970  0.020  1.090
 AEE  NBG  CAS   single    1.447  0.020  1.447
 AEE  CAS  CAX   single    1.506  0.020  1.506
 AEE  CAS  HAS1  single    0.970  0.020  1.090
 AEE  CAS  HAS2  single    0.970  0.020  1.090
 AEE  CAX  CAI   aromatic  1.393  0.020  1.393
 AEE  CAX  CAJ   aromatic  1.390  0.020  1.390
 AEE  CAI  CAK   aromatic  1.384  0.020  1.384
 AEE  CAI  HAI   single    0.930  0.020  1.080
 AEE  CAK  CAY   aromatic  1.398  0.020  1.398
 AEE  CAK  HAK   single    0.930  0.020  1.080
 AEE  CAJ  CAL   aromatic  1.386  0.020  1.386
 AEE  CAJ  HAJ   single    0.930  0.020  1.080
 AEE  CAL  CAY   aromatic  1.395  0.020  1.395
 AEE  CAL  HAL   single    0.930  0.020  1.080
 AEE  CAY  CBA   single    1.458  0.020  1.458
 AEE  CBA  NAW   aromatic  1.379  0.020  1.379
 AEE  CBA  CAM   aromatic  1.373  0.020  1.373
 AEE  NAW  C4    aromatic  1.353  0.020  1.353
 AEE  NAW  HAW   single    0.860  0.020  1.020
 AEE  CAM  C5    aromatic  1.422  0.020  1.422
 AEE  CAM  HAM   single    0.930  0.020  1.080
 AEE  C5   C4    aromatic  1.398  0.020  1.398
 AEE  C5   C6    aromatic  1.412  0.020  1.412
 AEE  C4   N3    aromatic  1.336  0.020  1.336
 AEE  N3   C2    aromatic  1.317  0.020  1.317
 AEE  C2   N1    aromatic  1.333  0.020  1.333
 AEE  C2   H2    single    0.930  0.020  1.080
 AEE  N1   C6    aromatic  1.335  0.020  1.335
 AEE  C6   NAV   single    1.341  0.020  1.341
 AEE  NAV  CBE   single    1.455  0.020  1.455
 AEE  NAV  HAV   single    0.860  0.020  1.020
 AEE  CBE  CAB   single    1.527  0.020  1.527
 AEE  CBE  CAZ   single    1.511  0.020  1.511
 AEE  CBE  HBE   single    0.970  0.020  1.090
 AEE  CAB  HAB1  single    0.970  0.020  1.090
 AEE  CAB  HAB2  single    0.970  0.020  1.090
 AEE  CAB  HAB3  single    0.970  0.020  1.090
 AEE  CAZ  CAG   aromatic  1.391  0.020  1.391
 AEE  CAZ  CAH   aromatic  1.394  0.020  1.394
 AEE  CAG  CAD   aromatic  1.390  0.020  1.390
 AEE  CAG  HAG   single    0.930  0.020  1.080
 AEE  CAD  CAC   aromatic  1.388  0.020  1.388
 AEE  CAD  HAD   single    0.930  0.020  1.080
 AEE  CAC  CAE   aromatic  1.390  0.020  1.390
 AEE  CAC  HAC   single    0.930  0.020  1.080
 AEE  CAE  CAH   aromatic  1.387  0.020  1.387
 AEE  CAE  HAE   single    0.930  0.020  1.080
 AEE  CAH  HAH   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
 AEE  HAQ2  CAQ  HAQ1  107.23  3.000
 AEE  HAQ2  CAQ  NBG   111.83  3.000
 AEE  HAQ1  CAQ  NBG   109.13  3.000
 AEE  HAQ2  CAQ  CAO   109.25  3.000
 AEE  HAQ1  CAQ  CAO   108.95  3.000
 AEE  NBG   CAQ  CAO   110.36  3.000
 AEE  HAO2  CAO  HAO1  107.06  3.000
 AEE  HAO2  CAO  NBF   109.11  3.000
 AEE  HAO1  CAO  NBF   111.72  3.000
 AEE  HAO2  CAO  CAQ   108.97  3.000
 AEE  HAO1  CAO  CAQ   108.90  3.000
 AEE  NBF   CAO  CAQ   110.97  3.000
 AEE  CAP   NBF  CAN   112.83  3.000
 AEE  CAP   NBF  CAO   109.73  3.000
 AEE  CAN   NBF  CAO   111.17  3.000
 AEE  HAN2  CAN  HAN1  106.17  3.000
 AEE  HAN2  CAN  CAA   108.54  3.000
 AEE  HAN1  CAN  CAA   109.48  3.000
 AEE  HAN2  CAN  NBF   107.42  3.000
 AEE  HAN1  CAN  NBF   111.34  3.000
 AEE  CAA   CAN  NBF   113.56  3.000
 AEE  HAA3  CAA  HAA2  107.11  3.000
 AEE  HAA3  CAA  HAA1  108.13  3.000
 AEE  HAA2  CAA  HAA1  108.01  3.000
 AEE  HAA3  CAA  CAN   112.67  3.000
 AEE  HAA2  CAA  CAN   109.85  3.000
 AEE  HAA1  CAA  CAN   110.89  3.000
 AEE  HAP2  CAP  HAP1  107.18  3.000
 AEE  HAP2  CAP  CAR   109.21  3.000
 AEE  HAP1  CAP  CAR   108.03  3.000
 AEE  HAP2  CAP  NBF   111.50  3.000
 AEE  HAP1  CAP  NBF   109.89  3.000
 AEE  CAR   CAP  NBF   110.91  3.000
 AEE  HAR2  CAR  HAR1  107.11  3.000
 AEE  HAR2  CAR  NBG   111.39  3.000
 AEE  HAR1  CAR  NBG   109.52  3.000
 AEE  HAR2  CAR  CAP   109.21  3.000
 AEE  HAR1  CAR  CAP   108.72  3.000
 AEE  NBG   CAR  CAP   110.78  3.000
 AEE  CAS   NBG  CAR   112.41  3.000
 AEE  CAS   NBG  CAQ   112.07  3.000
 AEE  CAR   NBG  CAQ   110.09  3.000
 AEE  HAS2  CAS  HAS1  106.21  3.000
 AEE  HAS2  CAS  CAX   109.29  3.000
 AEE  HAS1  CAS  CAX   108.95  3.000
 AEE  HAS2  CAS  NBG   112.33  3.000
 AEE  HAS1  CAS  NBG   107.69  3.000
 AEE  CAX   CAS  NBG   112.13  3.000
 AEE  CAJ   CAX  CAI   118.17  3.000
 AEE  CAJ   CAX  CAS   121.29  3.000
 AEE  CAI   CAX  CAS   120.54  3.000
 AEE  HAI   CAI  CAK   119.46  3.000
 AEE  HAI   CAI  CAX   119.49  3.000
 AEE  CAK   CAI  CAX   121.03  3.000
 AEE  HAK   CAK  CAY   120.77  3.000
 AEE  HAK   CAK  CAI   118.41  3.000
 AEE  CAY   CAK  CAI   120.80  3.000
 AEE  HAJ   CAJ  CAL   119.17  3.000
 AEE  HAJ   CAJ  CAX   119.71  3.000
 AEE  CAL   CAJ  CAX   121.12  3.000
 AEE  HAL   CAL  CAY   119.94  3.000
 AEE  HAL   CAL  CAJ   119.29  3.000
 AEE  CAY   CAL  CAJ   120.77  3.000
 AEE  CBA   CAY  CAL   120.06  3.000
 AEE  CBA   CAY  CAK   121.83  3.000
 AEE  CAL   CAY  CAK   118.10  3.000
 AEE  CAM   CBA  NAW   108.52  3.000
 AEE  CAM   CBA  CAY   129.37  3.000
 AEE  NAW   CBA  CAY   122.10  3.000
 AEE  HAW   NAW  C4    124.28  3.000
 AEE  HAW   NAW  CBA   125.82  3.000
 AEE  C4    NAW  CBA   109.75  3.000
 AEE  HAM   CAM  C5    127.76  3.000
 AEE  HAM   CAM  CBA   125.51  3.000
 AEE  C5    CAM  CBA   106.71  3.000
 AEE  C6    C5   C4    115.38  3.000
 AEE  C6    C5   CAM   137.24  3.000
 AEE  C4    C5   CAM   107.38  3.000
 AEE  N3    C4   C5    125.91  3.000
 AEE  N3    C4   NAW   126.46  3.000
 AEE  C5    C4   NAW   107.63  3.000
 AEE  C2    N3   C4    112.56  3.000
 AEE  H2    C2   N1    115.38  3.000
 AEE  H2    C2   N3    116.31  3.000
 AEE  N1    C2   N3    128.31  3.000
 AEE  C6    N1   C2    118.67  3.000
 AEE  NAV   C6   N1    119.25  3.000
 AEE  NAV   C6   C5    121.59  3.000
 AEE  N1    C6   C5    119.16  3.000
 AEE  HAV   NAV  CBE   117.81  3.000
 AEE  HAV   NAV  C6    117.60  3.000
 AEE  CBE   NAV  C6    124.32  3.000
 AEE  HBE   CBE  CAZ   108.30  3.000
 AEE  HBE   CBE  CAB   107.98  3.000
 AEE  CAZ   CBE  CAB   112.16  3.000
 AEE  HBE   CBE  NAV   107.29  3.000
 AEE  CAZ   CBE  NAV   108.81  3.000
 AEE  CAB   CBE  NAV   112.13  3.000
 AEE  HAB3  CAB  HAB2  108.20  3.000
 AEE  HAB3  CAB  HAB1  108.10  3.000
 AEE  HAB2  CAB  HAB1  108.15  3.000
 AEE  HAB3  CAB  CBE   110.27  3.000
 AEE  HAB2  CAB  CBE   110.36  3.000
 AEE  HAB1  CAB  CBE   111.66  3.000
 AEE  CAH   CAZ  CAG   118.73  3.000
 AEE  CAH   CAZ  CBE   120.75  3.000
 AEE  CAG   CAZ  CBE   120.52  3.000
 AEE  HAG   CAG  CAD   119.68  3.000
 AEE  HAG   CAG  CAZ   119.57  3.000
 AEE  CAD   CAG  CAZ   120.75  3.000
 AEE  HAD   CAD  CAC   120.10  3.000
 AEE  HAD   CAD  CAG   119.81  3.000
 AEE  CAC   CAD  CAG   120.09  3.000
 AEE  HAC   CAC  CAE   120.18  3.000
 AEE  HAC   CAC  CAD   120.22  3.000
 AEE  CAE   CAC  CAD   119.60  3.000
 AEE  HAE   CAE  CAH   119.79  3.000
 AEE  HAE   CAE  CAC   120.07  3.000
 AEE  CAH   CAE  CAC   120.14  3.000
 AEE  HAH   CAH  CAE   119.11  3.000
 AEE  HAH   CAH  CAZ   120.21  3.000
 AEE  CAE   CAH  CAZ   120.68  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
 AEE  CONST_01  CAY   CAK  CAI  CAX     0.00   0.0  0
 AEE  CONST_02  CAY   CAL  CAJ  CAX     0.00   0.0  0
 AEE  CONST_03  CAL   CAJ  CAX  CAI     0.00   0.0  0
 AEE  CONST_04  CAL   CAY  CAK  CAI     0.00   0.0  0
 AEE  CONST_05  CBA   CAY  CAK  CAI   180.00   0.0  0
 AEE  CONST_06  CAJ   CAX  CAI  CAK     0.00   0.0  0
 AEE  CONST_07  CAJ   CAL  CAY  CAK     0.00   0.0  0
 AEE  CONST_10  CBA   CAY  CAL  CAJ   180.00   0.0  0
 AEE  CONST_13  C4    NAW  CBA  CAY   180.00   0.0  0
 AEE  CONST_14  C5    CAM  CBA  CAY   180.00   0.0  0
 AEE  CONST_15  C5    C4   NAW  CBA     0.00   0.0  0
 AEE  CONST_16  N3    C4   NAW  CBA   180.00   0.0  0
 AEE  CONST_17  C4    C5   CAM  CBA     0.00   0.0  0
 AEE  CONST_18  C6    C5   CAM  CBA   180.00   0.0  0
 AEE  CONST_19  C5    CAM  CBA  NAW     0.00   0.0  0
 AEE  CONST_20  CAM   C5   C4   NAW     0.00   0.0  0
 AEE  CONST_21  C6    C5   C4   NAW   180.00   0.0  0
 AEE  CONST_22  C2    N3   C4   NAW   180.00   0.0  0
 AEE  CONST_23  C4    NAW  CBA  CAM     0.00   0.0  0
 AEE  CONST_24  N3    C4   C5   CAM   180.00   0.0  0
 AEE  CONST_25  N1    C6   C5   CAM   180.00   0.0  0
 AEE  CONST_26  C2    N3   C4   C5      0.00   0.0  0
 AEE  CONST_27  C2    N1   C6   C5      0.00   0.0  0
 AEE  CONST_28  N1    C6   C5   C4      0.00   0.0  0
 AEE  CONST_29  N1    C2   N3   C4      0.00   0.0  0
 AEE  CONST_30  C6    C5   C4   N3      0.00   0.0  0
 AEE  CONST_31  C6    N1   C2   N3      0.00   0.0  0
 AEE  CONST_32  CAC   CAD  CAG  CAZ     0.00   0.0  0
 AEE  CONST_33  CAC   CAE  CAH  CAZ     0.00   0.0  0
 AEE  CONST_34  CAE   CAH  CAZ  CAG     0.00   0.0  0
 AEE  CONST_35  CAE   CAC  CAD  CAG     0.00   0.0  0
 AEE  CONST_36  CAH   CAZ  CAG  CAD     0.00   0.0  0
 AEE  CONST_37  CAH   CAE  CAC  CAD     0.00   0.0  0
 AEE  CONST_38  CAK   CAI  CAX  CAS   180.00   0.0  0
 AEE  CONST_39  CAL   CAJ  CAX  CAS   180.00   0.0  0
 AEE  CONST_40  NAV   C6   C5   CAM     0.00   0.0  0
 AEE  CONST_41  NAV   C6   C5   C4    180.00   0.0  0
 AEE  CONST_42  NAV   C6   N1   C2    180.00   0.0  0
 AEE  CONST_43  CAD   CAG  CAZ  CBE   180.00   0.0  0
 AEE  CONST_44  CAE   CAH  CAZ  CBE   180.00   0.0  0
 AEE  CONST_45  HAK   CAK  CAI  CAX   180.00   0.0  0
 AEE  CONST_46  HAL   CAL  CAJ  CAX   180.00   0.0  0
 AEE  CONST_47  HAJ   CAJ  CAX  CAI   180.00   0.0  0
 AEE  CONST_48  HAI   CAI  CAX  CAJ   180.00   0.0  0
 AEE  CONST_49  HAW   NAW  CBA  CAY     0.00   0.0  0
 AEE  CONST_50  HAM   CAM  CBA  CAY     0.00   0.0  0
 AEE  CONST_51  H2    C2   N3   C4    180.00   0.0  0
 AEE  CONST_52  HAD   CAD  CAG  CAZ   180.00   0.0  0
 AEE  CONST_53  HAE   CAE  CAH  CAZ   180.00   0.0  0
 AEE  CONST_54  HAH   CAH  CAZ  CAG   180.00   0.0  0
 AEE  CONST_55  HAC   CAC  CAD  CAG   180.00   0.0  0
 AEE  CONST_56  HAG   CAG  CAD  CAC   180.00   0.0  0
 AEE  CONST_57  CBE   NAV  C6   C5    180.00   0.0  0
 AEE  CONST_58  CBE   NAV  C6   N1      0.00   0.0  0
 AEE  CONST_59  HAV   NAV  C6   C5      0.00   0.0  0
 AEE  Var_01    CAP   NBF  CAO  CAQ   -57.46  30.0  1
 AEE  Var_02    CAP   CAR  NBG  CAQ    57.26  30.0  1
 AEE  Var_03    CAR   NBG  CAQ  CAO   -57.46  30.0  1
 AEE  Var_04    CAR   CAP  NBF  CAO    56.98  30.0  1
 AEE  Var_05    NBG   CAQ  CAO  NBF    58.14  30.0  1
 AEE  Var_06    NBG   CAR  CAP  NBF   -57.42  30.0  1
 AEE  Var_07    CAX   CAS  NBG  CAQ  -168.42  30.0  3
 AEE  Var_08    CAI   CAX  CAS  NBG    49.50  30.0  2
 AEE  Var_09    CAA   CAN  NBF  CAO  -170.41  30.0  3
 AEE  Var_10    HAA1  CAA  CAN  NBF    53.57  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
 AEE  chir_01  CBE  NAV  CAB  CAZ  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
 AEE  plan-1  CAS  0.020
 AEE  plan-1  CAX  0.020
 AEE  plan-1  CAI  0.020
 AEE  plan-1  CAK  0.020
 AEE  plan-1  CAJ  0.020
 AEE  plan-1  CAL  0.020
 AEE  plan-1  CAY  0.020
 AEE  plan-1  CBA  0.020
 AEE  plan-1  HAI  0.020
 AEE  plan-1  HAK  0.020
 AEE  plan-1  HAJ  0.020
 AEE  plan-1  HAL  0.020
 AEE  plan-2  CBE  0.020
 AEE  plan-2  CAZ  0.020
 AEE  plan-2  CAG  0.020
 AEE  plan-2  CAD  0.020
 AEE  plan-2  CAC  0.020
 AEE  plan-2  CAE  0.020
 AEE  plan-2  CAH  0.020
 AEE  plan-2  HAG  0.020
 AEE  plan-2  HAD  0.020
 AEE  plan-2  HAC  0.020
 AEE  plan-2  HAE  0.020
 AEE  plan-2  HAH  0.020
 AEE  plan-3  CAY  0.020
 AEE  plan-3  CBA  0.020
 AEE  plan-3  NAW  0.020
 AEE  plan-3  CAM  0.020
 AEE  plan-3  C5   0.020
 AEE  plan-3  C4   0.020
 AEE  plan-3  N3   0.020
 AEE  plan-3  C2   0.020
 AEE  plan-3  N1   0.020
 AEE  plan-3  C6   0.020
 AEE  plan-3  NAV  0.020
 AEE  plan-3  HAW  0.020
 AEE  plan-3  HAM  0.020
 AEE  plan-3  H2   0.020
 AEE  plan-4  C6   0.020
 AEE  plan-4  NAV  0.020
 AEE  plan-4  CBE  0.020
 AEE  plan-4  HAV  0.020

