# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 11:18:53 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C
#
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
 DG7  DG7  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea  ligand  65  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 GRAND
;

data_comp_DG7
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
 DG7  CAA   C  CH3   0  -0.722    3.9420   5.8948   0.0180
 DG7  CAB   C  CH3   0  -0.638    8.2431  -1.7481   0.4918
 DG7  CAC   C  CH3   0  -0.633    7.0043  -3.3990  -0.9191
 DG7  CAD   C  CH3   0  -0.635    6.7258  -3.4146   1.5636
 DG7  OAE   O  O     0  -0.478    1.5589  -2.5300  -0.2867
 DG7  CAF   C  CR16  0  -0.321  -10.5020   0.8034   0.4238
 DG7  CAG   C  CR16  0  -0.066  -10.6987   2.1043  -0.0197
 DG7  CAH   C  CR16  0  -0.170   -9.2199   0.4110   0.7678
 DG7  CAI   C  CR16  0  -0.294    4.8245   3.7767   1.0506
 DG7  CAJ   C  CR16  0  -0.297    3.6092   3.6135  -1.0004
 DG7  CAK   C  CR16  0  -0.251    5.0020   2.4047   1.0666
 DG7  CAL   C  CR16  0  -0.295    3.7973   2.2375  -1.0099
 DG7  CAM   C  CR16  0  -0.100   -8.4913   2.5998   0.2004
 DG7  CAN   C  CR15  0  -0.577   -2.7838  -3.0988  -0.6286
 DG7  CAO   C  CR15  0  -0.547    4.4023  -1.9443   0.0847
 DG7  CAP   C  CH2   0  -0.122   -4.9997  -0.4093   0.2762
 DG7  CAR   C  CH2   0  -0.204   -6.7707   0.9442   1.0003
 DG7  NAS   N  N     0  -0.402   -9.7170   2.9898  -0.1313
 DG7  NAT   N  N     0  -0.443   -2.1515  -0.8906  -0.5976
 DG7  NAU   N  N     0  -0.314    5.9112  -0.2759   0.1969
 DG7  NAW   N  NH1   0  -0.745    0.1495  -0.7620  -0.3302
 DG7  OAX   O  O2    0  -0.486   -6.3060   0.0484   0.0178
 DG7  SAY   S  S2    0   0.224   -1.0708  -3.2119  -0.4488
 DG7  CAZ   C  C     0   0.777    1.3931  -1.3265  -0.2423
 DG7  CBA   C  CR6   0   0.101    4.1198   4.4055   0.0226
 DG7  CBB   C  CR6   0  -0.015   -8.1786   1.3271   0.6607
 DG7  CBC   C  CR5   0   0.348   -3.1722  -1.8028  -0.6956
 DG7  CBD   C  CR6   0   0.271    4.4847   1.6316   0.0330
 DG7  CBE   C  CR5   0   0.657    3.7348  -0.7457  -0.0079
 DG7  CBF   C  CR5   0   0.351    5.7626  -1.5808   0.2109
 DG7  CBG   C  CR5   0   0.290   -1.0105  -1.4828  -0.4627
 DG7  NBH   N  NR5   0  -0.462    4.6735   0.2325   0.0510
 DG7  HAA   H  HCH3  0   0.252    4.8757   6.3982  -0.2399
 DG7  HAAA  H  HCH3  0   0.247    3.1902   6.2059  -0.7057
 DG7  HAAB  H  HCH3  0   0.248    3.6401   6.2623   0.9989
 DG7  HAB   H  HCH3  0   0.226    8.4326  -1.0931  -0.3592
 DG7  HABA  H  HCH3  0   0.225    8.2429  -1.1330   1.3926
 DG7  HABB  H  HCH3  0   0.226    9.0767  -2.4486   0.5674
 DG7  HAC   H  HCH3  0   0.229    7.1263  -2.7969  -1.8211
 DG7  HACA  H  HCH3  0   0.228    7.8529  -4.0824  -0.8520
 DG7  HACB  H  HCH3  0   0.228    6.1021  -4.0018  -1.0382
 DG7  HAD   H  HCH3  0   0.228    7.5538  -4.1197   1.6643
 DG7  HADA  H  HCH3  0   0.229    6.6736  -2.8243   2.4800
 DG7  HADB  H  HCH3  0   0.228    5.8062  -3.9975   1.4874
 DG7  HAG   H  HCR6  0   0.265  -11.6916   2.4428  -0.2942
 DG7  HAH   H  HCR6  0   0.271   -9.0309  -0.5948   1.1238
 DG7  HAI   H  HCR6  0   0.258    5.2330   4.3684   1.8609
 DG7  HAJ   H  HCR6  0   0.260    3.0680   4.0747  -1.8173
 DG7  HAK   H  HCR6  0   0.270    5.5361   1.9310   1.8795
 DG7  HAL   H  HCR6  0   0.288    3.4190   1.6494  -1.8372
 DG7  HAM   H  HCR6  0   0.260   -7.7060   3.3429   0.0987
 DG7  HAN   H  HCR5  0   0.297   -3.3999  -3.9824  -0.6854
 DG7  HAO   H  HCR5  0   0.272    3.9858  -2.9345   0.0760
 DG7  HAP   H  HCH2  0   0.206   -4.9618  -0.9614   1.2258
 DG7  HAPA  H  HCH2  0   0.206   -4.3024   0.4336   0.3649
 DG7  HAR   H  HCH2  0   0.220   -6.7412   0.4771   1.9941
 DG7  HARA  H  HCH2  0   0.222   -6.1355   1.8388   1.0488
 DG7  HNAW  H  HNH1  0   0.429    0.0291   0.2414  -0.3266
 DG7  CBI   C  CT    0  -0.190    6.9335  -2.5197   0.3361
 DG7  NAV   N  NH1   0  -0.794    2.3973  -0.4149  -0.1072
 DG7  CAQ   C  CH2   0  -0.543   -4.5721  -1.3123  -0.8703
 DG7  HAF   H  HCR6  0   0.273  -11.3372   0.1210   0.4993
 DG7  HAQ   H  HCH2  0   0.253   -5.2498  -2.1644  -0.9453
 DG7  HAQA  H  HCH2  0   0.252   -4.6432  -0.7542  -1.8090
 DG7  HNAV  H  HNH1  0   0.428    2.1577   0.5627  -0.0142

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
 DG7  CAA  CBA   single    1.500  0.020  1.500
 DG7  CAA  HAA   single    0.970  0.020  1.090
 DG7  CAA  HAAA  single    0.970  0.020  1.090
 DG7  CAA  HAAB  single    0.970  0.020  1.090
 DG7  CBI  CAB   single    1.528  0.020  1.528
 DG7  CAB  HAB   single    0.970  0.020  1.090
 DG7  CAB  HABA  single    0.970  0.020  1.090
 DG7  CAB  HABB  single    0.970  0.020  1.090
 DG7  CAC  CBI   single    1.534  0.020  1.534
 DG7  CAC  HAC   single    0.970  0.020  1.090
 DG7  CAC  HACA  single    0.970  0.020  1.090
 DG7  CAC  HACB  single    0.970  0.020  1.090
 DG7  CBI  CAD   single    1.533  0.020  1.533
 DG7  CAD  HAD   single    0.970  0.020  1.090
 DG7  CAD  HADA  single    0.970  0.020  1.090
 DG7  CAD  HADB  single    0.970  0.020  1.090
 DG7  CAZ  OAE   double    1.216  0.020  1.216
 DG7  CAH  CAF   aromatic  1.384  0.020  1.384
 DG7  CAF  CAG   aromatic  1.388  0.020  1.388
 DG7  CAF  HAF   single    0.930  0.020  1.080
 DG7  CAG  NAS   aromatic  1.327  0.020  1.327
 DG7  CAG  HAG   single    0.930  0.020  1.080
 DG7  CAH  CBB   aromatic  1.391  0.020  1.391
 DG7  CAH  HAH   single    0.930  0.020  1.080
 DG7  CBA  CAI   aromatic  1.396  0.020  1.396
 DG7  CAI  CAK   aromatic  1.383  0.020  1.383
 DG7  CAI  HAI   single    0.930  0.020  1.080
 DG7  CBA  CAJ   aromatic  1.391  0.020  1.391
 DG7  CAJ  CAL   aromatic  1.389  0.020  1.389
 DG7  CAJ  HAJ   single    0.930  0.020  1.080
 DG7  CAK  CBD   aromatic  1.391  0.020  1.391
 DG7  CAK  HAK   single    0.930  0.020  1.080
 DG7  CAL  CBD   aromatic  1.388  0.020  1.388
 DG7  CAL  HAL   single    0.930  0.020  1.080
 DG7  CBB  CAM   aromatic  1.389  0.020  1.389
 DG7  CAM  NAS   aromatic  1.328  0.020  1.328
 DG7  CAM  HAM   single    0.930  0.020  1.080
 DG7  CBC  CAN   aromatic  1.355  0.020  1.355
 DG7  SAY  CAN   aromatic  1.726  0.020  1.726
 DG7  CAN  HAN   single    0.930  0.020  1.080
 DG7  CBE  CAO   aromatic  1.375  0.020  1.375
 DG7  CBF  CAO   aromatic  1.414  0.020  1.414
 DG7  CAO  HAO   single    0.930  0.020  1.080
 DG7  CAP  CAQ   single    1.521  0.020  1.521
 DG7  CAP  OAX   single    1.408  0.020  1.408
 DG7  CAP  HAP   single    0.970  0.020  1.090
 DG7  CAP  HAPA  single    0.970  0.020  1.090
 DG7  CBC  CAQ   single    1.494  0.020  1.494
 DG7  CAQ  HAQ   single    0.970  0.020  1.090
 DG7  CAQ  HAQA  single    0.970  0.020  1.090
 DG7  OAX  CAR   single    1.408  0.020  1.408
 DG7  CAR  CBB   single    1.498  0.020  1.498
 DG7  CAR  HAR   single    0.970  0.020  1.090
 DG7  CAR  HARA  single    0.970  0.020  1.090
 DG7  CBG  NAT   aromatic  1.293  0.020  1.293
 DG7  NAT  CBC   aromatic  1.372  0.020  1.372
 DG7  NBH  NAU   aromatic  1.346  0.020  1.346
 DG7  NAU  CBF   aromatic  1.313  0.020  1.313
 DG7  CBE  NAV   single    1.381  0.020  1.381
 DG7  NAV  CAZ   single    1.363  0.020  1.363
 DG7  NAV  HNAV  single    0.860  0.020  1.020
 DG7  NAW  CAZ   single    1.369  0.020  1.369
 DG7  NAW  CBG   single    1.372  0.020  1.372
 DG7  NAW  HNAW  single    0.860  0.020  1.020
 DG7  CBG  SAY   aromatic  1.730  0.020  1.730
 DG7  CBD  NBH   single    1.412  0.020  1.412
 DG7  NBH  CBE   aromatic  1.357  0.020  1.357
 DG7  CBF  CBI   single    1.506  0.020  1.506

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
 DG7  HAAB  CAA  HAAA  108.09  3.000
 DG7  HAAB  CAA  HAA   107.10  3.000
 DG7  HAAA  CAA  HAA   107.56  3.000
 DG7  HAAB  CAA  CBA   111.40  3.000
 DG7  HAAA  CAA  CBA   111.56  3.000
 DG7  HAA   CAA  CBA   110.93  3.000
 DG7  HABB  CAB  HABA  107.75  3.000
 DG7  HABB  CAB  HAB   107.87  3.000
 DG7  HABA  CAB  HAB   107.80  3.000
 DG7  HABB  CAB  CBI   109.73  3.000
 DG7  HABA  CAB  CBI   111.64  3.000
 DG7  HAB   CAB  CBI   111.88  3.000
 DG7  HACB  CAC  HACA  107.66  3.000
 DG7  HACB  CAC  HAC   107.87  3.000
 DG7  HACA  CAC  HAC   108.02  3.000
 DG7  HACB  CAC  CBI   111.57  3.000
 DG7  HACA  CAC  CBI   110.15  3.000
 DG7  HAC   CAC  CBI   111.42  3.000
 DG7  HADB  CAD  HADA  107.89  3.000
 DG7  HADB  CAD  HAD   107.48  3.000
 DG7  HADA  CAD  HAD   107.94  3.000
 DG7  HADB  CAD  CBI   111.71  3.000
 DG7  HADA  CAD  CBI   111.29  3.000
 DG7  HAD   CAD  CBI   110.36  3.000
 DG7  HAF   CAF  CAH   121.28  3.000
 DG7  HAF   CAF  CAG   120.28  3.000
 DG7  CAH   CAF  CAG   118.44  3.000
 DG7  HAG   CAG  NAS   116.61  3.000
 DG7  HAG   CAG  CAF   120.21  3.000
 DG7  NAS   CAG  CAF   123.19  3.000
 DG7  HAH   CAH  CBB   120.40  3.000
 DG7  HAH   CAH  CAF   120.42  3.000
 DG7  CBB   CAH  CAF   119.18  3.000
 DG7  HAI   CAI  CBA   119.68  3.000
 DG7  HAI   CAI  CAK   118.99  3.000
 DG7  CBA   CAI  CAK   121.33  3.000
 DG7  HAJ   CAJ  CBA   119.72  3.000
 DG7  HAJ   CAJ  CAL   118.98  3.000
 DG7  CBA   CAJ  CAL   121.29  3.000
 DG7  HAK   CAK  CBD   119.91  3.000
 DG7  HAK   CAK  CAI   120.42  3.000
 DG7  CBD   CAK  CAI   119.67  3.000
 DG7  HAL   CAL  CBD   120.65  3.000
 DG7  HAL   CAL  CAJ   119.72  3.000
 DG7  CBD   CAL  CAJ   119.63  3.000
 DG7  HAM   CAM  CBB   119.68  3.000
 DG7  HAM   CAM  NAS   116.29  3.000
 DG7  CBB   CAM  NAS   124.02  3.000
 DG7  HAN   CAN  CBC   128.12  3.000
 DG7  HAN   CAN  SAY   121.24  3.000
 DG7  CBC   CAN  SAY   110.63  3.000
 DG7  HAO   CAO  CBF   127.64  3.000
 DG7  HAO   CAO  CBE   127.94  3.000
 DG7  CBF   CAO  CBE   104.42  3.000
 DG7  HAPA  CAP  HAP   107.10  3.000
 DG7  HAPA  CAP  OAX   110.77  3.000
 DG7  HAP   CAP  OAX   110.72  3.000
 DG7  HAPA  CAP  CAQ   109.78  3.000
 DG7  HAP   CAP  CAQ   110.09  3.000
 DG7  OAX   CAP  CAQ   108.39  3.000
 DG7  HARA  CAR  HAR   106.91  3.000
 DG7  HARA  CAR  CBB   110.21  3.000
 DG7  HAR   CAR  CBB   109.82  3.000
 DG7  HARA  CAR  OAX   110.98  3.000
 DG7  HAR   CAR  OAX   110.59  3.000
 DG7  CBB   CAR  OAX   108.33  3.000
 DG7  CAM   NAS  CAG   117.76  3.000
 DG7  CBG   NAT  CBC   111.06  3.000
 DG7  NBH   NAU  CBF   105.81  3.000
 DG7  HNAW  NAW  CBG   114.91  3.000
 DG7  HNAW  NAW  CAZ   121.16  3.000
 DG7  CBG   NAW  CAZ   123.90  3.000
 DG7  CAR   OAX  CAP   112.64  3.000
 DG7  CBG   SAY  CAN    88.18  3.000
 DG7  NAW   CAZ  NAV   113.58  3.000
 DG7  NAW   CAZ  OAE   122.00  3.000
 DG7  NAV   CAZ  OAE   124.42  3.000
 DG7  CAJ   CBA  CAI   118.07  3.000
 DG7  CAJ   CBA  CAA   121.30  3.000
 DG7  CAI   CBA  CAA   120.62  3.000
 DG7  CAR   CBB  CAM   121.39  3.000
 DG7  CAR   CBB  CAH   121.18  3.000
 DG7  CAM   CBB  CAH   117.41  3.000
 DG7  NAT   CBC  CAQ   119.15  3.000
 DG7  NAT   CBC  CAN   114.78  3.000
 DG7  CAQ   CBC  CAN   126.07  3.000
 DG7  NBH   CBD  CAL   120.54  3.000
 DG7  NBH   CBD  CAK   119.46  3.000
 DG7  CAL   CBD  CAK   120.00  3.000
 DG7  NBH   CBE  NAV   120.02  3.000
 DG7  NBH   CBE  CAO   106.84  3.000
 DG7  NAV   CBE  CAO   133.13  3.000
 DG7  CBI   CBF  NAU   122.16  3.000
 DG7  CBI   CBF  CAO   126.53  3.000
 DG7  NAU   CBF  CAO   111.31  3.000
 DG7  SAY   CBG  NAW   123.62  3.000
 DG7  SAY   CBG  NAT   115.33  3.000
 DG7  NAW   CBG  NAT   121.04  3.000
 DG7  CBE   NBH  CBD   128.41  3.000
 DG7  CBE   NBH  NAU   111.62  3.000
 DG7  CBD   NBH  NAU   119.91  3.000
 DG7  CBF   CBI  CAD   108.97  3.000
 DG7  CBF   CBI  CAC   108.98  3.000
 DG7  CAD   CBI  CAC   109.07  3.000
 DG7  CBF   CBI  CAB   111.10  3.000
 DG7  CAD   CBI  CAB   109.22  3.000
 DG7  CAC   CBI  CAB   109.46  3.000
 DG7  HNAV  NAV  CBE   117.03  3.000
 DG7  HNAV  NAV  CAZ   118.78  3.000
 DG7  CBE   NAV  CAZ   124.07  3.000
 DG7  HAQA  CAQ  HAQ   107.39  3.000
 DG7  HAQA  CAQ  CBC   109.19  3.000
 DG7  HAQ   CAQ  CBC   109.49  3.000
 DG7  HAQA  CAQ  CAP   109.00  3.000
 DG7  HAQ   CAQ  CAP   109.93  3.000
 DG7  CBC   CAQ  CAP   111.74  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
 DG7  CONST_01  CAM   CBB  CAH  CAF     0.00   0.0  0
 DG7  CONST_02  CAM   NAS  CAG  CAF     0.00   0.0  0
 DG7  CONST_03  CBB   CAH  CAF  CAG     0.00   0.0  0
 DG7  CONST_04  CBB   CAM  NAS  CAG     0.00   0.0  0
 DG7  CONST_05  NAS   CAG  CAF  CAH     0.00   0.0  0
 DG7  CONST_06  NAS   CAM  CBB  CAH     0.00   0.0  0
 DG7  CONST_07  CAL   CAJ  CBA  CAI     0.00   0.0  0
 DG7  CONST_08  CAL   CBD  CAK  CAI     0.00   0.0  0
 DG7  CONST_09  NBH   CBD  CAK  CAI   180.00   0.0  0
 DG7  CONST_10  CAK   CAI  CBA  CAJ     0.00   0.0  0
 DG7  CONST_11  CAK   CBD  CAL  CAJ     0.00   0.0  0
 DG7  CONST_12  NBH   CBD  CAL  CAJ   180.00   0.0  0
 DG7  CONST_17  CBG   NAT  CBC  CAN     0.00   0.0  0
 DG7  CONST_18  NAT   CBG  SAY  CAN     0.00   0.0  0
 DG7  CONST_19  NAU   NBH  CBE  CAO     0.00   0.0  0
 DG7  CONST_20  CBD   NBH  CBE  CAO   180.00   0.0  0
 DG7  CONST_21  NBH   NAU  CBF  CAO     0.00   0.0  0
 DG7  CONST_22  SAY   CAN  CBC  NAT     0.00   0.0  0
 DG7  CONST_23  CBE   CAO  CBF  NAU     0.00   0.0  0
 DG7  CONST_24  CBC   NAT  CBG  SAY     0.00   0.0  0
 DG7  CONST_25  CBD   CAK  CAI  CBA     0.00   0.0  0
 DG7  CONST_26  CBD   CAL  CAJ  CBA     0.00   0.0  0
 DG7  CONST_27  CBG   SAY  CAN  CBC     0.00   0.0  0
 DG7  CONST_28  CBF   NAU  NBH  CBD   180.00   0.0  0
 DG7  CONST_29  CBF   NAU  NBH  CBE     0.00   0.0  0
 DG7  CONST_30  NBH   CBE  CAO  CBF     0.00   0.0  0
 DG7  CONST_31  CAK   CAI  CBA  CAA   180.00   0.0  0
 DG7  CONST_32  CAL   CAJ  CBA  CAA   180.00   0.0  0
 DG7  CONST_33  CAR   CBB  CAH  CAF   180.00   0.0  0
 DG7  CONST_34  NAW   CBG  SAY  CAN   180.00   0.0  0
 DG7  CONST_35  SAY   CAN  CBC  CAQ   180.00   0.0  0
 DG7  CONST_36  CBG   NAT  CBC  CAQ   180.00   0.0  0
 DG7  CONST_37  NAS   CAM  CBB  CAR   180.00   0.0  0
 DG7  CONST_38  NAV   CBE  NBH  NAU   180.00   0.0  0
 DG7  CONST_39  CBF   CAO  CBE  NAV   180.00   0.0  0
 DG7  CONST_40  CBD   NBH  CBE  NAV     0.00   0.0  0
 DG7  CONST_41  CBC   NAT  CBG  NAW   180.00   0.0  0
 DG7  CONST_42  CBI   CBF  CAO  CBE   180.00   0.0  0
 DG7  CONST_43  CBI   CBF  NAU  NBH   180.00   0.0  0
 DG7  CONST_44  HAH   CAH  CAF  CAG   180.00   0.0  0
 DG7  CONST_45  HAM   CAM  NAS  CAG   180.00   0.0  0
 DG7  CONST_46  HAG   CAG  CAF  CAH   180.00   0.0  0
 DG7  CONST_47  HAJ   CAJ  CBA  CAI   180.00   0.0  0
 DG7  CONST_48  HAI   CAI  CBA  CAJ   180.00   0.0  0
 DG7  CONST_49  HAL   CAL  CBD  CAK   180.00   0.0  0
 DG7  CONST_50  HAK   CAK  CBD  CAL   180.00   0.0  0
 DG7  CONST_51  HAF   CAF  CAG  NAS   180.00   0.0  0
 DG7  CONST_52  HAN   CAN  CBC  NAT   180.00   0.0  0
 DG7  CONST_53  HAO   CAO  CBF  NAU   180.00   0.0  0
 DG7  CONST_54  CAZ   NAV  CBE  CAO     0.00   0.0  0
 DG7  CONST_55  CAZ   NAW  CBG  NAT   180.00   0.0  0
 DG7  CONST_56  CAZ   NAW  CBG  SAY     0.00   0.0  0
 DG7  CONST_57  NBH   CBE  NAV  CAZ   180.00   0.0  0
 DG7  CONST_58  HNAV  NAV  CBE  CAO   180.00   0.0  0
 DG7  CONST_59  HNAW  NAW  CBG  NAT     0.00   0.0  0
 DG7  CONST_60  CBE   NAV  CAZ  OAE     0.00   0.0  0
 DG7  CONST_61  CBG   NAW  CAZ  OAE     0.00   0.0  0
 DG7  CONST_62  CBG   NAW  CAZ  NAV   180.00   0.0  0
 DG7  CONST_63  CBE   NAV  CAZ  NAW   180.00   0.0  0
 DG7  Var_01    CAO   CBF  CBI  CAB  -178.41  30.0  2
 DG7  Var_02    OAX   CAR  CBB  CAH    69.75  30.0  2
 DG7  Var_03    CAP   CAQ  CBC  CAN   121.60  30.0  2
 DG7  Var_04    HAA   CAA  CBA  CAI    73.22  30.0  2
 DG7  Var_05    CBB   CAR  OAX  CAP  -177.88  30.0  3
 DG7  Var_06    CBC   CAQ  CAP  OAX   177.96  30.0  3
 DG7  Var_07    HAB   CAB  CBI  CBF   -59.57  30.0  3
 DG7  Var_08    HAC   CAC  CBI  CBF    59.67  30.0  3
 DG7  Var_09    HAD   CAD  CBI  CBF   178.84  30.0  3

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
 DG7  plan-1  CAN   0.020
 DG7  plan-1  NAT   0.020
 DG7  plan-1  NAW   0.020
 DG7  plan-1  SAY   0.020
 DG7  plan-1  CBC   0.020
 DG7  plan-1  CBG   0.020
 DG7  plan-1  HAN   0.020
 DG7  plan-1  CAQ   0.020
 DG7  plan-2  CAO   0.020
 DG7  plan-2  NAU   0.020
 DG7  plan-2  CBD   0.020
 DG7  plan-2  CBE   0.020
 DG7  plan-2  CBF   0.020
 DG7  plan-2  NBH   0.020
 DG7  plan-2  HAO   0.020
 DG7  plan-2  CBI   0.020
 DG7  plan-2  NAV   0.020
 DG7  plan-3  CAF   0.020
 DG7  plan-3  CAG   0.020
 DG7  plan-3  CAH   0.020
 DG7  plan-3  CAM   0.020
 DG7  plan-3  CAR   0.020
 DG7  plan-3  NAS   0.020
 DG7  plan-3  CBB   0.020
 DG7  plan-3  HAG   0.020
 DG7  plan-3  HAH   0.020
 DG7  plan-3  HAM   0.020
 DG7  plan-3  HAF   0.020
 DG7  plan-4  CAA   0.020
 DG7  plan-4  CAI   0.020
 DG7  plan-4  CAJ   0.020
 DG7  plan-4  CAK   0.020
 DG7  plan-4  CAL   0.020
 DG7  plan-4  CBA   0.020
 DG7  plan-4  CBD   0.020
 DG7  plan-4  NBH   0.020
 DG7  plan-4  HAI   0.020
 DG7  plan-4  HAJ   0.020
 DG7  plan-4  HAK   0.020
 DG7  plan-4  HAL   0.020
 DG7  plan-5  OAE   0.020
 DG7  plan-5  NAW   0.020
 DG7  plan-5  CAZ   0.020
 DG7  plan-5  CBE   0.020
 DG7  plan-5  CBG   0.020
 DG7  plan-5  HNAW  0.020
 DG7  plan-5  NAV   0.020
 DG7  plan-5  HNAV  0.020

