# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:03:06 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
#
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
 DXQ  DXQ  7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine  ligand  78  35  .  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_DXQ
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
 DXQ  N1    N  N     0  -0.523  -1.9658  -0.4086  -1.0459
 DXQ  C2    C  CR6   0   0.616  -1.1443  -1.4577  -1.2372
 DXQ  N3    N  N     0  -0.545   0.1632  -1.4604  -1.0679
 DXQ  C4    C  CR66  0   0.256   0.7222  -0.2854  -0.7023
 DXQ  C5    C  CR66  0  -0.047  -0.0260   0.8843  -0.4954
 DXQ  C6    C  CR6   0   0.529  -1.4432   0.7414  -0.6803
 DXQ  CAA   C  CH3   0  -0.440   1.9931   4.4162   0.6202
 DXQ  CAB   C  CH3   0  -0.519   9.3572  -1.7433   0.9151
 DXQ  CAC   C  CH3   0  -0.528   9.3038   0.4218  -0.0621
 DXQ  CAF   C  CR16  0  -0.484   2.1234  -0.2319  -0.5156
 DXQ  CAG   C  CR16  0  -0.469   0.6212   2.0840  -0.1259
 DXQ  CAH   C  CH2   0  -0.481   6.2992   0.3472   0.3333
 DXQ  CAI   C  CH2   0  -0.415  -0.9459  -4.5533  -0.3507
 DXQ  CAK   C  CH2   0  -0.446  -4.3170   3.0285  -0.9336
 DXQ  CAL   C  CH2   0  -0.440  -4.2957   1.2507   0.8145
 DXQ  CAM   C  CH2   0  -0.261   7.2617  -0.8285   0.2209
 DXQ  CAN   C  CH2   0  -0.295  -2.3022  -4.7384   0.3246
 DXQ  CAO   C  CH2   0  -0.319  -1.0017  -3.8466  -1.6978
 DXQ  CAP   C  CH2   0  -0.279  -5.8358   2.9624  -0.9074
 DXQ  CAQ   C  CH2   0  -0.282  -5.8149   1.2502   0.7668
 DXQ  CAR   C  CH2   0  -0.283  -3.7732  -2.8545  -0.2086
 DXQ  CAS   C  CH2   0  -0.339  -3.1822  -2.7361  -1.6173
 DXQ  NAV   N  NH1   0  -0.684  -2.2707   1.7853  -0.4988
 DXQ  CAY   C  CR6   0   0.312   1.9782   2.1245   0.0481
 DXQ  CAZ   C  CR6   0   0.340   2.7435   0.9342  -0.1450
 DXQ  CBE   C  CH1   0  -0.072  -3.7162   1.6895  -0.5281
 DXQ  NBF   N  NT    0  -0.407   8.5802  -0.5331   0.7503
 DXQ  NBG   N  NT    0  -0.404  -2.8882  -3.4745   0.7535
 DXQ  NBH   N  NT    0  -0.409  -6.3292   2.5546   0.3940
 DXQ  NBI   N  NT    0  -0.482  -1.7432  -2.6008  -1.6662
 DXQ  HAA   H  HCH3  0   0.261   2.7353   5.1606   0.8978
 DXQ  HAAA  H  HCH3  0   0.227   1.4699   4.7568  -0.2778
 DXQ  HAAB  H  HCH3  0   0.227   1.2671   4.3203   1.4324
 DXQ  HAB   H  HCH3  0   0.232  10.3180  -1.5083   1.3758
 DXQ  HABA  H  HCH3  0   0.232   8.8357  -2.4428   1.5703
 DXQ  HABB  H  HCH3  0   0.190   9.5632  -2.2615  -0.0352
 DXQ  HAC   H  HCH3  0   0.191   9.4936   0.0568  -1.0844
 DXQ  HACA  H  HCH3  0   0.236   8.7620   1.3640  -0.1405
 DXQ  HACB  H  HCH3  0   0.234  10.2691   0.6400   0.3969
 DXQ  HAD   H  HCH3  0   0.231  -2.8233  -3.9185   2.7968
 DXQ  HADA  H  HCH3  0   0.224  -3.8565  -2.5620   2.3601
 DXQ  HADB  H  HCH3  0   0.189  -4.4099  -4.2144   2.0679
 DXQ  HAE   H  HCH3  0   0.190  -8.2404   1.8802  -0.2730
 DXQ  HAEA  H  HCH3  0   0.232  -8.1256   2.3245   1.4375
 DXQ  HAEB  H  HCH3  0   0.231  -8.1390   3.5825   0.2038
 DXQ  HAF   H  HCR6  0   0.276   2.6840  -1.1432  -0.6757
 DXQ  HAG   H  HCR6  0   0.272   0.0434   2.9870   0.0198
 DXQ  HAH   H  HCH2  0   0.240   6.6208   1.1756  -0.3022
 DXQ  HAHA  H  HCH2  0   0.235   6.2976   0.7071   1.3653
 DXQ  HAI   H  HCH2  0   0.219  -0.2964  -3.9955   0.3284
 DXQ  HAIA  H  HCH2  0   0.221  -0.4847  -5.5344  -0.4991
 DXQ  HAJ   H  HCH2  0   0.227   4.8754  -0.4340  -1.0942
 DXQ  HAJA  H  HCH2  0   0.226   4.5385  -0.8725   0.5848
 DXQ  HAK   H  HCH2  0   0.244  -3.9825   3.3058  -1.9355
 DXQ  HAKA  H  HCH2  0   0.223  -3.9766   3.8112  -0.2470
 DXQ  HAL   H  HCH2  0   0.222  -3.9529   1.9322   1.5993
 DXQ  HALA  H  HCH2  0   0.241  -3.9370   0.2512   1.0693
 DXQ  HAM   H  HCH2  0   0.230   6.8552  -1.6661   0.7956
 DXQ  HAMA  H  HCH2  0   0.192   7.3111  -1.1696  -0.8286
 DXQ  HAN   H  HCH2  0   0.203  -2.9841  -5.3097  -0.3247
 DXQ  HANA  H  HCH2  0   0.236  -2.1478  -5.3610   1.2082
 DXQ  HAO   H  HCH2  0   0.248   0.0060  -3.6583  -2.0634
 DXQ  HAOA  H  HCH2  0   0.234  -1.4924  -4.4945  -2.4286
 DXQ  HAP   H  HCH2  0   0.238  -6.2458   3.9468  -1.1447
 DXQ  HAPA  H  HCH2  0   0.187  -6.1841   2.2782  -1.7031
 DXQ  HAQ   H  HCH2  0   0.185  -6.1584   0.4656   0.0667
 DXQ  HAQA  H  HCH2  0   0.237  -6.2132   0.9844   1.7488
 DXQ  HAR   H  HCH2  0   0.236  -4.0142  -1.8556   0.1630
 DXQ  HARA  H  HCH2  0   0.193  -4.7325  -3.3949  -0.3006
 DXQ  HAS   H  HCH2  0   0.242  -3.4281  -3.6255  -2.1994
 DXQ  HASA  H  HCH2  0   0.259  -3.6610  -1.8957  -2.1194
 DXQ  HNAV  H  HNH1  0   0.399  -1.8947   2.6258  -0.0923
 DXQ  HBE   H  HCH1  0   0.246  -3.9786   0.9424  -1.2810
 DXQ  OAW   O  O2    0  -0.466   2.6942   3.2113   0.3968
 DXQ  OAX   O  O2    0  -0.462   4.0574   1.0741   0.0654
 DXQ  CAD   C  CH3   0  -0.517  -3.5276  -3.5552   2.0472
 DXQ  CAE   C  CH3   0  -0.517  -7.7731   2.5811   0.4371
 DXQ  CAJ   C  CH2   0  -0.173   4.8968  -0.0641  -0.0626

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
 DXQ  N1   C2    aromatic  1.346  0.020  1.346
 DXQ  N1   C6    aromatic  1.315  0.020  1.315
 DXQ  C2   N3    aromatic  1.318  0.020  1.318
 DXQ  C2   NBI   single    1.360  0.020  1.360
 DXQ  N3   C4    aromatic  1.352  0.020  1.352
 DXQ  C4   C5    aromatic  1.404  0.020  1.404
 DXQ  C4   CAF   aromatic  1.415  0.020  1.415
 DXQ  C5   C6    aromatic  1.436  0.020  1.436
 DXQ  C5   CAG   aromatic  1.412  0.020  1.412
 DXQ  C6   NAV   single    1.344  0.020  1.344
 DXQ  CAA  OAW   single    1.412  0.020  1.412
 DXQ  CAB  NBF   single    1.448  0.020  1.448
 DXQ  CAC  NBF   single    1.448  0.020  1.448
 DXQ  CAD  NBG   single    1.445  0.020  1.445
 DXQ  CAE  NBH   single    1.445  0.020  1.445
 DXQ  CAF  CAZ   aromatic  1.372  0.020  1.372
 DXQ  CAG  CAY   aromatic  1.369  0.020  1.369
 DXQ  CAH  CAJ   single    1.514  0.020  1.514
 DXQ  CAH  CAM   single    1.524  0.020  1.524
 DXQ  CAI  CAN   single    1.526  0.020  1.526
 DXQ  CAI  CAO   single    1.522  0.020  1.522
 DXQ  CAJ  OAX   single    1.420  0.020  1.420
 DXQ  CAK  CAP   single    1.520  0.020  1.520
 DXQ  CAK  CBE   single    1.523  0.020  1.523
 DXQ  CAL  CAQ   single    1.520  0.020  1.520
 DXQ  CAL  CBE   single    1.527  0.020  1.527
 DXQ  CAM  NBF   single    1.451  0.020  1.451
 DXQ  CAN  NBG   single    1.458  0.020  1.458
 DXQ  CAO  NBI   single    1.450  0.020  1.450
 DXQ  CAP  NBH   single    1.450  0.020  1.450
 DXQ  CAQ  NBH   single    1.451  0.020  1.451
 DXQ  CAR  CAS   single    1.532  0.020  1.532
 DXQ  CAR  NBG   single    1.447  0.020  1.447
 DXQ  CAS  NBI   single    1.446  0.020  1.446
 DXQ  NAV  CBE   single    1.449  0.020  1.449
 DXQ  OAW  CAY   single    1.347  0.020  1.347
 DXQ  OAX  CAZ   single    1.338  0.020  1.338
 DXQ  CAY  CAZ   aromatic  1.428  0.020  1.428
 DXQ  CAA  HAA   single    0.970  0.020  1.090
 DXQ  CAA  HAAA  single    0.970  0.020  1.090
 DXQ  CAA  HAAB  single    0.970  0.020  1.090
 DXQ  CAB  HAB   single    0.970  0.020  1.090
 DXQ  CAB  HABA  single    0.970  0.020  1.090
 DXQ  CAB  HABB  single    0.970  0.020  1.090
 DXQ  CAC  HAC   single    0.970  0.020  1.090
 DXQ  CAC  HACA  single    0.970  0.020  1.090
 DXQ  CAC  HACB  single    0.970  0.020  1.090
 DXQ  CAD  HAD   single    0.970  0.020  1.090
 DXQ  CAD  HADA  single    0.970  0.020  1.090
 DXQ  CAD  HADB  single    0.970  0.020  1.090
 DXQ  CAE  HAE   single    0.970  0.020  1.090
 DXQ  CAE  HAEA  single    0.970  0.020  1.090
 DXQ  CAE  HAEB  single    0.970  0.020  1.090
 DXQ  CAF  HAF   single    0.930  0.020  1.080
 DXQ  CAG  HAG   single    0.930  0.020  1.080
 DXQ  CAH  HAH   single    0.970  0.020  1.090
 DXQ  CAH  HAHA  single    0.970  0.020  1.090
 DXQ  CAI  HAI   single    0.970  0.020  1.090
 DXQ  CAI  HAIA  single    0.970  0.020  1.090
 DXQ  CAJ  HAJ   single    0.970  0.020  1.090
 DXQ  CAJ  HAJA  single    0.970  0.020  1.090
 DXQ  CAK  HAK   single    0.970  0.020  1.090
 DXQ  CAK  HAKA  single    0.970  0.020  1.090
 DXQ  CAL  HAL   single    0.970  0.020  1.090
 DXQ  CAL  HALA  single    0.970  0.020  1.090
 DXQ  CAM  HAM   single    0.970  0.020  1.090
 DXQ  CAM  HAMA  single    0.970  0.020  1.090
 DXQ  CAN  HAN   single    0.970  0.020  1.090
 DXQ  CAN  HANA  single    0.970  0.020  1.090
 DXQ  CAO  HAO   single    0.970  0.020  1.090
 DXQ  CAO  HAOA  single    0.970  0.020  1.090
 DXQ  CAP  HAP   single    0.970  0.020  1.090
 DXQ  CAP  HAPA  single    0.970  0.020  1.090
 DXQ  CAQ  HAQ   single    0.970  0.020  1.090
 DXQ  CAQ  HAQA  single    0.970  0.020  1.090
 DXQ  CAR  HAR   single    0.970  0.020  1.090
 DXQ  CAR  HARA  single    0.970  0.020  1.090
 DXQ  CAS  HAS   single    0.970  0.020  1.090
 DXQ  CAS  HASA  single    0.970  0.020  1.090
 DXQ  NAV  HNAV  single    0.860  0.020  1.020
 DXQ  CBE  HBE   single    0.970  0.020  1.090

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
 DXQ  C6    N1   C2    118.59  3.000
 DXQ  NBI   C2   N3    118.39  3.000
 DXQ  NBI   C2   N1    115.54  3.000
 DXQ  N3    C2   N1    126.06  3.000
 DXQ  C4    N3   C2    116.30  3.000
 DXQ  CAF   C4   C5    118.49  3.000
 DXQ  CAF   C4   N3    118.56  3.000
 DXQ  C5    C4   N3    122.95  3.000
 DXQ  CAG   C5   C6    124.77  3.000
 DXQ  CAG   C5   C4    120.14  3.000
 DXQ  C6    C5   C4    115.09  3.000
 DXQ  NAV   C6   C5    120.84  3.000
 DXQ  NAV   C6   N1    118.16  3.000
 DXQ  C5    C6   N1    120.99  3.000
 DXQ  HAAB  CAA  HAAA  108.63  3.000
 DXQ  HAAB  CAA  HAA   108.88  3.000
 DXQ  HAAA  CAA  HAA   108.84  3.000
 DXQ  HAAB  CAA  OAW   111.86  3.000
 DXQ  HAAA  CAA  OAW   111.93  3.000
 DXQ  HAA   CAA  OAW   106.61  3.000
 DXQ  HABB  CAB  HABA  107.80  3.000
 DXQ  HABB  CAB  HAB   107.50  3.000
 DXQ  HABA  CAB  HAB   107.78  3.000
 DXQ  HABB  CAB  NBF   113.29  3.000
 DXQ  HABA  CAB  NBF   110.35  3.000
 DXQ  HAB   CAB  NBF   109.92  3.000
 DXQ  HACB  CAC  HACA  107.30  3.000
 DXQ  HACB  CAC  HAC   107.71  3.000
 DXQ  HACA  CAC  HAC   107.78  3.000
 DXQ  HACB  CAC  NBF   109.76  3.000
 DXQ  HACA  CAC  NBF   111.23  3.000
 DXQ  HAC   CAC  NBF   112.84  3.000
 DXQ  HAF   CAF  CAZ   121.45  3.000
 DXQ  HAF   CAF  C4    117.52  3.000
 DXQ  CAZ   CAF  C4    121.03  3.000
 DXQ  HAG   CAG  CAY   119.19  3.000
 DXQ  HAG   CAG  C5    119.97  3.000
 DXQ  CAY   CAG  C5    120.84  3.000
 DXQ  HAHA  CAH  HAH   107.46  3.000
 DXQ  HAHA  CAH  CAM   108.95  3.000
 DXQ  HAH   CAH  CAM   110.87  3.000
 DXQ  HAHA  CAH  CAJ   109.58  3.000
 DXQ  HAH   CAH  CAJ   109.06  3.000
 DXQ  CAM   CAH  CAJ   110.86  3.000
 DXQ  HAIA  CAI  HAI   106.94  3.000
 DXQ  HAIA  CAI  CAO   108.16  3.000
 DXQ  HAI   CAI  CAO   109.55  3.000
 DXQ  HAIA  CAI  CAN   109.01  3.000
 DXQ  HAI   CAI  CAN   108.37  3.000
 DXQ  CAO   CAI  CAN   114.54  3.000
 DXQ  HAKA  CAK  HAK   107.36  3.000
 DXQ  HAKA  CAK  CBE   109.81  3.000
 DXQ  HAK   CAK  CBE   110.29  3.000
 DXQ  HAKA  CAK  CAP   109.31  3.000
 DXQ  HAK   CAK  CAP   109.44  3.000
 DXQ  CBE   CAK  CAP   110.57  3.000
 DXQ  HALA  CAL  HAL   107.44  3.000
 DXQ  HALA  CAL  CBE   110.09  3.000
 DXQ  HAL   CAL  CBE   109.44  3.000
 DXQ  HALA  CAL  CAQ   109.59  3.000
 DXQ  HAL   CAL  CAQ   109.62  3.000
 DXQ  CBE   CAL  CAQ   110.60  3.000
 DXQ  HAMA  CAM  HAM   106.21  3.000
 DXQ  HAMA  CAM  NBF   111.64  3.000
 DXQ  HAM   CAM  NBF   107.57  3.000
 DXQ  HAMA  CAM  CAH   109.68  3.000
 DXQ  HAM   CAM  CAH   108.50  3.000
 DXQ  NBF   CAM  CAH   112.95  3.000
 DXQ  HANA  CAN  HAN   105.60  3.000
 DXQ  HANA  CAN  NBG   108.25  3.000
 DXQ  HAN   CAN  NBG   111.99  3.000
 DXQ  HANA  CAN  CAI   107.55  3.000
 DXQ  HAN   CAN  CAI   110.63  3.000
 DXQ  NBG   CAN  CAI   112.47  3.000
 DXQ  HAOA  CAO  HAO   107.07  3.000
 DXQ  HAOA  CAO  NBI   107.11  3.000
 DXQ  HAO   CAO  NBI   109.40  3.000
 DXQ  HAOA  CAO  CAI   109.45  3.000
 DXQ  HAO   CAO  CAI   110.10  3.000
 DXQ  NBI   CAO  CAI   113.47  3.000
 DXQ  HAPA  CAP  HAP   106.44  3.000
 DXQ  HAPA  CAP  NBH   111.38  3.000
 DXQ  HAP   CAP  NBH   108.70  3.000
 DXQ  HAPA  CAP  CAK   109.22  3.000
 DXQ  HAP   CAP  CAK   109.39  3.000
 DXQ  NBH   CAP  CAK   111.56  3.000
 DXQ  HAQA  CAQ  HAQ   106.45  3.000
 DXQ  HAQA  CAQ  NBH   108.69  3.000
 DXQ  HAQ   CAQ  NBH   111.41  3.000
 DXQ  HAQA  CAQ  CAL   109.65  3.000
 DXQ  HAQ   CAQ  CAL   109.29  3.000
 DXQ  NBH   CAQ  CAL   111.23  3.000
 DXQ  HARA  CAR  HAR   106.49  3.000
 DXQ  HARA  CAR  NBG   112.14  3.000
 DXQ  HAR   CAR  NBG   107.49  3.000
 DXQ  HARA  CAR  CAS   107.22  3.000
 DXQ  HAR   CAR  CAS   109.10  3.000
 DXQ  NBG   CAR  CAS   114.11  3.000
 DXQ  HASA  CAS  HAS   106.49  3.000
 DXQ  HASA  CAS  NBI   110.45  3.000
 DXQ  HAS   CAS  NBI   106.41  3.000
 DXQ  HASA  CAS  CAR   108.28  3.000
 DXQ  HAS   CAS  CAR   109.91  3.000
 DXQ  NBI   CAS  CAR   114.97  3.000
 DXQ  HNAV  NAV  CBE   115.86  3.000
 DXQ  HNAV  NAV  C6    118.23  3.000
 DXQ  CBE   NAV  C6    124.05  3.000
 DXQ  CAZ   CAY  OAW   114.99  3.000
 DXQ  CAZ   CAY  CAG   119.31  3.000
 DXQ  OAW   CAY  CAG   125.70  3.000
 DXQ  CAY   CAZ  OAX   114.70  3.000
 DXQ  CAY   CAZ  CAF   120.18  3.000
 DXQ  OAX   CAZ  CAF   125.12  3.000
 DXQ  HBE   CBE  NAV   107.38  3.000
 DXQ  HBE   CBE  CAL   108.56  3.000
 DXQ  NAV   CBE  CAL   112.32  3.000
 DXQ  HBE   CBE  CAK   108.85  3.000
 DXQ  NAV   CBE  CAK   109.93  3.000
 DXQ  CAL   CBE  CAK   109.71  3.000
 DXQ  CAM   NBF  CAC   112.57  3.000
 DXQ  CAM   NBF  CAB   111.04  3.000
 DXQ  CAC   NBF  CAB   110.31  3.000
 DXQ  CAR   NBG  CAN   114.94  3.000
 DXQ  CAR   NBG  CAD   110.40  3.000
 DXQ  CAN   NBG  CAD   113.13  3.000
 DXQ  CAQ   NBH  CAP   111.27  3.000
 DXQ  CAQ   NBH  CAE   111.29  3.000
 DXQ  CAP   NBH  CAE   111.20  3.000
 DXQ  CAS   NBI  CAO   115.42  3.000
 DXQ  CAS   NBI  C2    120.41  3.000
 DXQ  CAO   NBI  C2    120.25  3.000
 DXQ  CAY   OAW  CAA   117.74  3.000
 DXQ  CAZ   OAX  CAJ   118.85  3.000
 DXQ  HADB  CAD  HADA  107.31  3.000
 DXQ  HADB  CAD  HAD   107.75  3.000
 DXQ  HADA  CAD  HAD   107.49  3.000
 DXQ  HADB  CAD  NBG   113.87  3.000
 DXQ  HADA  CAD  NBG   109.82  3.000
 DXQ  HAD   CAD  NBG   110.37  3.000
 DXQ  HAEB  CAE  HAEA  107.66  3.000
 DXQ  HAEB  CAE  HAE   107.68  3.000
 DXQ  HAEA  CAE  HAE   107.71  3.000
 DXQ  HAEB  CAE  NBH   110.21  3.000
 DXQ  HAEA  CAE  NBH   110.23  3.000
 DXQ  HAE   CAE  NBH   113.14  3.000
 DXQ  HAJA  CAJ  HAJ   107.50  3.000
 DXQ  HAJA  CAJ  OAX   110.17  3.000
 DXQ  HAJ   CAJ  OAX   110.11  3.000
 DXQ  HAJA  CAJ  CAH   110.41  3.000
 DXQ  HAJ   CAJ  CAH   110.85  3.000
 DXQ  OAX   CAJ  CAH   107.83  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
 DXQ  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 DXQ  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 DXQ  CONST_03  CAG   C5   C6   N1    180.00   0.0  0
 DXQ  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 DXQ  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 DXQ  CONST_06  CAF   C4   N3   C2    180.00   0.0  0
 DXQ  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 DXQ  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 DXQ  CONST_09  CAG   C5   C4   N3    180.00   0.0  0
 DXQ  CONST_10  CAZ   CAF  C4   N3    180.00   0.0  0
 DXQ  CONST_11  CAY   CAG  C5   C4      0.00   0.0  0
 DXQ  CONST_12  CAY   CAZ  CAF  C4      0.00   0.0  0
 DXQ  CONST_13  CAZ   CAF  C4   C5      0.00   0.0  0
 DXQ  CONST_14  CAZ   CAY  CAG  C5      0.00   0.0  0
 DXQ  CONST_15  CAF   C4   C5   C6    180.00   0.0  0
 DXQ  CONST_16  CAY   CAG  C5   C6    180.00   0.0  0
 DXQ  CONST_17  CAG   C5   C4   CAF     0.00   0.0  0
 DXQ  CONST_18  CAG   CAY  CAZ  CAF     0.00   0.0  0
 DXQ  CONST_19  NBI   C2   N3   C4    180.00   0.0  0
 DXQ  CONST_20  NBI   C2   N1   C6    180.00   0.0  0
 DXQ  CONST_21  NAV   C6   N1   C2    180.00   0.0  0
 DXQ  CONST_22  NAV   C6   C5   C4    180.00   0.0  0
 DXQ  CONST_23  OAX   CAZ  CAF  C4    180.00   0.0  0
 DXQ  CONST_24  OAW   CAY  CAG  C5    180.00   0.0  0
 DXQ  CONST_25  OAW   CAY  CAZ  CAF   180.00   0.0  0
 DXQ  CONST_26  NAV   C6   C5   CAG     0.00   0.0  0
 DXQ  CONST_27  OAX   CAZ  CAY  CAG   180.00   0.0  0
 DXQ  CONST_28  CBE   NAV  C6   N1      0.00   0.0  0
 DXQ  CONST_29  CBE   NAV  C6   C5    180.00   0.0  0
 DXQ  CONST_30  HAF   CAF  C4   N3      0.00   0.0  0
 DXQ  CONST_31  HAG   CAG  C5   C4    180.00   0.0  0
 DXQ  CONST_32  HNAV  NAV  C6   N1    180.00   0.0  0
 DXQ  Var_01    CAQ   NBH  CAP  CAK   -59.19  30.0  1
 DXQ  Var_02    CAP   NBH  CAQ  CAL    59.31  30.0  1
 DXQ  Var_03    NBH   CAP  CAK  CBE    56.46  30.0  1
 DXQ  Var_04    NBH   CAQ  CAL  CBE   -56.85  30.0  1
 DXQ  Var_05    CAG   CAY  OAW  CAA     0.78  30.0  2
 DXQ  Var_06    CAY   CAZ  OAX  CAJ   178.13  30.0  2
 DXQ  Var_07    HAE   CAE  NBH  CAP    62.39  30.0  3
 DXQ  Var_08    HAA   CAA  OAW  CAY   179.41  30.0  3
 DXQ  Var_09    HAJ   CAJ  OAX  CAZ    63.40  30.0  1
 DXQ  Var_10    CAH   CAM  NBF  CAB   166.54  30.0  2
 DXQ  Var_11    NBF   CAM  CAH  CAJ  -172.61  30.0  3
 DXQ  Var_12    OAX   CAJ  CAH  CAM   179.99  30.0  3
 DXQ  Var_13    HAC   CAC  NBF  CAB    62.54  30.0  3
 DXQ  Var_14    HAB   CAB  NBF  CAC    58.28  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
 DXQ  chir_01  CBE  CAK  CAL  NAV  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
 DXQ  plan-1  C6    0.020
 DXQ  plan-1  NAV   0.020
 DXQ  plan-1  CBE   0.020
 DXQ  plan-1  HNAV  0.020
 DXQ  plan-2  N1    0.020
 DXQ  plan-2  C2    0.020
 DXQ  plan-2  N3    0.020
 DXQ  plan-2  C4    0.020
 DXQ  plan-2  C5    0.020
 DXQ  plan-2  C6    0.020
 DXQ  plan-2  CAF   0.020
 DXQ  plan-2  CAG   0.020
 DXQ  plan-2  NAV   0.020
 DXQ  plan-2  CAY   0.020
 DXQ  plan-2  CAZ   0.020
 DXQ  plan-2  NBI   0.020
 DXQ  plan-2  HAF   0.020
 DXQ  plan-2  HAG   0.020
 DXQ  plan-2  OAW   0.020
 DXQ  plan-2  OAX   0.020

