# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:17:40 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)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
 R39  R39  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea  ligand  70  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R39
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
 R39  CAR   C  CH2   0  -0.310   8.1172   0.3003  -1.2769
 R39  CAO   C  CH2   0  -0.185   8.6710  -1.1117  -1.3085
 R39  OAX   O  O2    0  -0.485   9.8913  -1.2123  -0.6099
 R39  CAP   C  CH2   0  -0.188   9.7373  -0.7877   0.7266
 R39  CAS   C  CH2   0  -0.303   9.2147   0.6338   0.8016
 R39  NBG   N  NT    0  -0.419   7.9503   0.7406   0.0962
 R39  CAT   C  CH2   0  -0.296   7.4010   2.0760   0.1996
 R39  CAQ   C  CH2   0  -0.209   5.9547   2.1795  -0.2295
 R39  OAY   O  O2    0  -0.467   5.1746   1.3529   0.6138
 R39  CBC   C  CR6   0   0.379   3.8447   1.2903   0.4070
 R39  CAK   C  CR16  0  -0.349   3.1159   0.4867   1.2849
 R39  CAI   C  CR16  0  -0.275   1.7451   0.3559   1.1632
 R39  CAJ   C  CR16  0  -0.377   3.1654   1.9673  -0.6015
 R39  CAH   C  CR16  0  -0.314   1.7913   1.8133  -0.7345
 R39  CBB   C  CR6   0   0.332   1.0645   1.0117   0.1363
 R39  NAV   N  NH1   0  -0.786  -0.3296   0.9417  -0.0230
 R39  CAZ   C  C     0   0.727  -1.0850  -0.1775   0.1595
 R39  OAE   O  O     0  -0.490  -0.6512  -1.2406   0.5604
 R39  NAW   N  NH1   0  -0.796  -2.4120   0.0187  -0.1426
 R39  CBE   C  CR5   0   0.649  -3.3717  -0.9686  -0.0615
 R39  CAN   C  CR15  0  -0.548  -3.3004  -2.3415  -0.0649
 R39  CBF   C  CR5   0   0.351  -4.6470  -2.7677  -0.0345
 R39  CBI   C  CT    0  -0.187  -5.1343  -4.1921   0.0098
 R39  CAC   C  CH3   0  -0.633  -4.7413  -4.7971   1.3640
 R39  CAD   C  CH3   0  -0.638  -6.6518  -4.2618  -0.1560
 R39  CAB   C  CH3   0  -0.637  -4.4634  -4.9902  -1.1137
 R39  NAU   N  N     0  -0.316  -5.4704  -1.7443  -0.0165
 R39  NBH   N  NR5   0  -0.456  -4.6908  -0.6462  -0.0138
 R39  CBD   C  CR6   0   0.278  -5.2865   0.6330  -0.0219
 R39  CAL   C  CR16  0  -0.289  -4.8661   1.6180   0.8644
 R39  CAF   C  CR16  0  -0.292  -5.4695   2.8669   0.8409
 R39  CBA   C  CR6   0   0.098  -6.5090   3.1533  -0.0401
 R39  CAA   C  CH3   0  -0.720  -7.1460   4.5109  -0.0717
 R39  CAG   C  CR16  0  -0.297  -6.9301   2.1432  -0.9037
 R39  CAM   C  CR16  0  -0.259  -6.3248   0.8975  -0.9071
 R39  HAR   H  HCH2  0   0.198   8.7844   0.9754  -1.8411
 R39  HARA  H  HCH2  0   0.244   7.1554   0.2927  -1.7938
 R39  HAO   H  HCH2  0   0.200   7.9269  -1.8003  -0.8831
 R39  HAOA  H  HCH2  0   0.236   8.8583  -1.4154  -2.3395
 R39  HAP   H  HCH2  0   0.200   9.0496  -1.4561   1.2641
 R39  HAPA  H  HCH2  0   0.236  10.7147  -0.8543   1.2070
 R39  HAS   H  HCH2  0   0.242   9.0680   0.9004   1.8514
 R39  HASA  H  HCH2  0   0.196   9.9732   1.3252   0.3943
 R39  HAT   H  HCH2  0   0.245   7.4801   2.3977   1.2416
 R39  HATA  H  HCH2  0   0.209   7.9709   2.8103  -0.3947
 R39  HAQ   H  HCH2  0   0.238   5.6398   3.2261  -0.1461
 R39  HAQA  H  HCH2  0   0.228   5.8276   1.8896  -1.2782
 R39  HAK   H  HCR6  0   0.263   3.6332  -0.0290   2.0844
 R39  HAI   H  HCR6  0   0.268   1.2135  -0.2502   1.8810
 R39  HAJ   H  HCR6  0   0.281   3.6788   2.6124  -1.3013
 R39  HAH   H  HCR6  0   0.271   1.2826   2.3333  -1.5376
 R39  HNAV  H  HNH1  0   0.411  -0.7515   1.7297  -0.4903
 R39  HNAW  H  HNH1  0   0.419  -2.7093   0.9222  -0.4811
 R39  HAN   H  HCR5  0   0.269  -2.4175  -2.9534  -0.0997
 R39  HAC   H  HCH3  0   0.228  -5.2088  -4.2557   2.1882
 R39  HACA  H  HCH3  0   0.227  -5.0593  -5.8400   1.4237
 R39  HACB  H  HCH3  0   0.229  -3.6609  -4.7700   1.5156
 R39  HAD   H  HCH3  0   0.225  -6.9700  -3.8502  -1.1149
 R39  HADA  H  HCH3  0   0.225  -6.9811  -5.3016  -0.1126
 R39  HADB  H  HCH3  0   0.226  -7.1701  -3.7143   0.6317
 R39  HAB   H  HCH3  0   0.228  -3.3752  -4.9582  -1.0395
 R39  HABA  H  HCH3  0   0.228  -4.7637  -6.0387  -1.0653
 R39  HABB  H  HCH3  0   0.229  -4.7444  -4.6054  -2.0956
 R39  HAL   H  HCR6  0   0.283  -4.0865   1.4150   1.5877
 R39  HAF   H  HCR6  0   0.257  -5.1319   3.6244   1.5379
 R39  HAA   H  HCH3  0   0.252  -6.6048   5.1798  -0.7441
 R39  HAAA  H  HCH3  0   0.246  -8.1753   4.4597  -0.4248
 R39  HAAB  H  HCH3  0   0.246  -7.1479   4.9753   0.9141
 R39  HAG   H  HCR6  0   0.257  -7.7443   2.3321  -1.5929
 R39  HAM   H  HCR6  0   0.269  -6.6626   0.1293  -1.5897

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
 R39  CAO  CAR   single    1.517  0.020  1.517
 R39  CAR  NBG   single    1.452  0.020  1.452
 R39  CAR  HAR   single    0.970  0.020  1.090
 R39  CAR  HARA  single    0.970  0.020  1.090
 R39  CAO  OAX   single    1.410  0.020  1.410
 R39  CAO  HAO   single    0.970  0.020  1.090
 R39  CAO  HAOA  single    0.970  0.020  1.090
 R39  OAX  CAP   single    1.411  0.020  1.411
 R39  CAS  CAP   single    1.516  0.020  1.516
 R39  CAP  HAP   single    0.970  0.020  1.090
 R39  CAP  HAPA  single    0.970  0.020  1.090
 R39  NBG  CAS   single    1.452  0.020  1.452
 R39  CAS  HAS   single    0.970  0.020  1.090
 R39  CAS  HASA  single    0.970  0.020  1.090
 R39  CAT  NBG   single    1.448  0.020  1.448
 R39  CAT  CAQ   single    1.512  0.020  1.512
 R39  CAT  HAT   single    0.970  0.020  1.090
 R39  CAT  HATA  single    0.970  0.020  1.090
 R39  CAQ  OAY   single    1.415  0.020  1.415
 R39  CAQ  HAQ   single    0.970  0.020  1.090
 R39  CAQ  HAQA  single    0.970  0.020  1.090
 R39  OAY  CBC   single    1.347  0.020  1.347
 R39  CAJ  CBC   aromatic  1.392  0.020  1.392
 R39  CBC  CAK   aromatic  1.396  0.020  1.396
 R39  CAK  CAI   aromatic  1.382  0.020  1.382
 R39  CAK  HAK   single    0.930  0.020  1.080
 R39  CBB  CAI   aromatic  1.396  0.020  1.396
 R39  CAI  HAI   single    0.930  0.020  1.080
 R39  CAJ  CAH   aromatic  1.389  0.020  1.389
 R39  CAJ  HAJ   single    0.930  0.020  1.080
 R39  CAH  CBB   aromatic  1.389  0.020  1.389
 R39  CAH  HAH   single    0.930  0.020  1.080
 R39  CBB  NAV   single    1.405  0.020  1.405
 R39  NAV  CAZ   single    1.363  0.020  1.363
 R39  NAV  HNAV  single    0.860  0.020  1.020
 R39  OAE  CAZ   double    1.216  0.020  1.216
 R39  CAZ  NAW   single    1.375  0.020  1.375
 R39  NAW  CBE   single    1.379  0.020  1.379
 R39  NAW  HNAW  single    0.860  0.020  1.020
 R39  CBE  CAN   aromatic  1.375  0.020  1.375
 R39  CBE  NBH   aromatic  1.359  0.020  1.359
 R39  CAN  CBF   aromatic  1.413  0.020  1.413
 R39  CAN  HAN   single    0.930  0.020  1.080
 R39  CBF  NAU   aromatic  1.314  0.020  1.314
 R39  CBF  CBI   single    1.506  0.020  1.506
 R39  CAD  CBI   single    1.528  0.020  1.528
 R39  CBI  CAC   single    1.534  0.020  1.534
 R39  CBI  CAB   single    1.533  0.020  1.533
 R39  CAC  HAC   single    0.970  0.020  1.090
 R39  CAC  HACA  single    0.970  0.020  1.090
 R39  CAC  HACB  single    0.970  0.020  1.090
 R39  CAD  HAD   single    0.970  0.020  1.090
 R39  CAD  HADA  single    0.970  0.020  1.090
 R39  CAD  HADB  single    0.970  0.020  1.090
 R39  CAB  HAB   single    0.970  0.020  1.090
 R39  CAB  HABA  single    0.970  0.020  1.090
 R39  CAB  HABB  single    0.970  0.020  1.090
 R39  NBH  NAU   aromatic  1.347  0.020  1.347
 R39  NBH  CBD   single    1.411  0.020  1.411
 R39  CAL  CBD   aromatic  1.390  0.020  1.390
 R39  CBD  CAM   aromatic  1.390  0.020  1.390
 R39  CAL  CAF   aromatic  1.387  0.020  1.387
 R39  CAL  HAL   single    0.930  0.020  1.080
 R39  CAF  CBA   aromatic  1.392  0.020  1.392
 R39  CAF  HAF   single    0.930  0.020  1.080
 R39  CBA  CAA   single    1.500  0.020  1.500
 R39  CBA  CAG   aromatic  1.394  0.020  1.394
 R39  CAA  HAA   single    0.970  0.020  1.090
 R39  CAA  HAAA  single    0.970  0.020  1.090
 R39  CAA  HAAB  single    0.970  0.020  1.090
 R39  CAM  CAG   aromatic  1.385  0.020  1.385
 R39  CAG  HAG   single    0.930  0.020  1.080
 R39  CAM  HAM   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
 R39  HARA  CAR  HAR   107.13  3.000
 R39  HARA  CAR  NBG   110.40  3.000
 R39  HAR   CAR  NBG   111.55  3.000
 R39  HARA  CAR  CAO   107.77  3.000
 R39  HAR   CAR  CAO   109.74  3.000
 R39  NBG   CAR  CAO   110.12  3.000
 R39  HAOA  CAO  HAO   107.91  3.000
 R39  HAOA  CAO  OAX   107.45  3.000
 R39  HAO   CAO  OAX   110.45  3.000
 R39  HAOA  CAO  CAR   109.97  3.000
 R39  HAO   CAO  CAR   109.13  3.000
 R39  OAX   CAO  CAR   111.84  3.000
 R39  CAP   OAX  CAO   110.70  3.000
 R39  HAPA  CAP  HAP   107.94  3.000
 R39  HAPA  CAP  CAS   110.13  3.000
 R39  HAP   CAP  CAS   109.28  3.000
 R39  HAPA  CAP  OAX   107.51  3.000
 R39  HAP   CAP  OAX   110.40  3.000
 R39  CAS   CAP  OAX   111.51  3.000
 R39  HASA  CAS  HAS   107.08  3.000
 R39  HASA  CAS  NBG   111.90  3.000
 R39  HAS   CAS  NBG   109.38  3.000
 R39  HASA  CAS  CAP   109.39  3.000
 R39  HAS   CAS  CAP   108.81  3.000
 R39  NBG   CAS  CAP   110.19  3.000
 R39  CAT   NBG  CAS   111.32  3.000
 R39  CAT   NBG  CAR   113.02  3.000
 R39  CAS   NBG  CAR   109.70  3.000
 R39  HATA  CAT  HAT   106.27  3.000
 R39  HATA  CAT  CAQ   107.20  3.000
 R39  HAT   CAT  CAQ   108.64  3.000
 R39  HATA  CAT  NBG   112.30  3.000
 R39  HAT   CAT  NBG   108.18  3.000
 R39  CAQ   CAT  NBG   113.94  3.000
 R39  HAQA  CAQ  HAQ   106.99  3.000
 R39  HAQA  CAQ  OAY   110.60  3.000
 R39  HAQ   CAQ  OAY   110.73  3.000
 R39  HAQA  CAQ  CAT   111.38  3.000
 R39  HAQ   CAQ  CAT   108.58  3.000
 R39  OAY   CAQ  CAT   108.55  3.000
 R39  CBC   OAY  CAQ   118.67  3.000
 R39  CAJ   CBC  CAK   118.75  3.000
 R39  CAK   CBC  OAY   116.47  3.000
 R39  CAJ   CBC  OAY   124.78  3.000
 R39  HAK   CAK  CAI   119.58  3.000
 R39  HAK   CAK  CBC   119.28  3.000
 R39  CAI   CAK  CBC   121.13  3.000
 R39  HAI   CAI  CBB   120.86  3.000
 R39  HAI   CAI  CAK   118.88  3.000
 R39  CBB   CAI  CAK   120.26  3.000
 R39  HAJ   CAJ  CAH   118.28  3.000
 R39  HAJ   CAJ  CBC   121.83  3.000
 R39  CAH   CAJ  CBC   119.89  3.000
 R39  HAH   CAH  CBB   119.73  3.000
 R39  HAH   CAH  CAJ   118.83  3.000
 R39  CBB   CAH  CAJ   121.44  3.000
 R39  NAV   CBB  CAH   118.49  3.000
 R39  NAV   CBB  CAI   122.95  3.000
 R39  CAH   CBB  CAI   118.51  3.000
 R39  HNAV  NAV  CAZ   118.16  3.000
 R39  HNAV  NAV  CBB   115.38  3.000
 R39  CAZ   NAV  CBB   125.16  3.000
 R39  NAW   CAZ  OAE   122.78  3.000
 R39  NAW   CAZ  NAV   112.85  3.000
 R39  OAE   CAZ  NAV   124.36  3.000
 R39  HNAW  NAW  CBE   117.08  3.000
 R39  HNAW  NAW  CAZ   119.05  3.000
 R39  CBE   NAW  CAZ   123.81  3.000
 R39  NBH   CBE  CAN   106.70  3.000
 R39  NBH   CBE  NAW   120.52  3.000
 R39  CAN   CBE  NAW   132.73  3.000
 R39  HAN   CAN  CBF   127.73  3.000
 R39  HAN   CAN  CBE   127.68  3.000
 R39  CBF   CAN  CBE   104.58  3.000
 R39  NAU   CBF  CBI   122.25  3.000
 R39  CBI   CBF  CAN   126.47  3.000
 R39  NAU   CBF  CAN   111.26  3.000
 R39  CAB   CBI  CAD   109.35  3.000
 R39  CAB   CBI  CAC   109.24  3.000
 R39  CAD   CBI  CAC   109.40  3.000
 R39  CAB   CBI  CBF   109.22  3.000
 R39  CAC   CBI  CBF   108.42  3.000
 R39  CAD   CBI  CBF   111.17  3.000
 R39  HACB  CAC  HACA  107.73  3.000
 R39  HACB  CAC  HAC   107.87  3.000
 R39  HACA  CAC  HAC   107.92  3.000
 R39  HACB  CAC  CBI   111.49  3.000
 R39  HACA  CAC  CBI   110.50  3.000
 R39  HAC   CAC  CBI   111.17  3.000
 R39  HADB  CAD  HADA  107.83  3.000
 R39  HADB  CAD  HAD   107.87  3.000
 R39  HADA  CAD  HAD   107.84  3.000
 R39  HADB  CAD  CBI   111.76  3.000
 R39  HADA  CAD  CBI   109.80  3.000
 R39  HAD   CAD  CBI   111.58  3.000
 R39  HABB  CAB  HABA  107.92  3.000
 R39  HABB  CAB  HAB   107.92  3.000
 R39  HABA  CAB  HAB   107.43  3.000
 R39  HABB  CAB  CBI   111.29  3.000
 R39  HABA  CAB  CBI   110.31  3.000
 R39  HAB   CAB  CBI   111.80  3.000
 R39  NBH   NAU  CBF   105.81  3.000
 R39  CBD   NBH  NAU   119.65  3.000
 R39  CBD   NBH  CBE   128.66  3.000
 R39  NAU   NBH  CBE   111.62  3.000
 R39  CAM   CBD  CAL   119.81  3.000
 R39  CAM   CBD  NBH   119.45  3.000
 R39  CAL   CBD  NBH   120.73  3.000
 R39  HAL   CAL  CAF   119.56  3.000
 R39  HAL   CAL  CBD   120.72  3.000
 R39  CAF   CAL  CBD   119.71  3.000
 R39  HAF   CAF  CBA   119.73  3.000
 R39  HAF   CAF  CAL   118.88  3.000
 R39  CBA   CAF  CAL   121.37  3.000
 R39  CAG   CBA  CAA   120.96  3.000
 R39  CAG   CBA  CAF   117.93  3.000
 R39  CAA   CBA  CAF   121.10  3.000
 R39  HAAB  CAA  HAAA  108.16  3.000
 R39  HAAB  CAA  HAA   107.27  3.000
 R39  HAAA  CAA  HAA   107.31  3.000
 R39  HAAB  CAA  CBA   111.56  3.000
 R39  HAAA  CAA  CBA   111.44  3.000
 R39  HAA   CAA  CBA   110.91  3.000
 R39  HAG   CAG  CAM   118.93  3.000
 R39  HAG   CAG  CBA   119.65  3.000
 R39  CAM   CAG  CBA   121.41  3.000
 R39  HAM   CAM  CAG   120.25  3.000
 R39  HAM   CAM  CBD   120.00  3.000
 R39  CAG   CAM  CBD   119.75  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
 R39  CONST_01  CBB  CAH  CAJ  CBC     0.00   0.0  0
 R39  CONST_02  CBB  CAI  CAK  CBC     0.00   0.0  0
 R39  CONST_03  CAH  CAJ  CBC  CAK     0.00   0.0  0
 R39  CONST_04  CAH  CBB  CAI  CAK     0.00   0.0  0
 R39  CONST_05  CAJ  CBC  CAK  CAI     0.00   0.0  0
 R39  CONST_06  CAJ  CAH  CBB  CAI     0.00   0.0  0
 R39  CONST_07  NAU  CBF  CAN  CBE     0.00   0.0  0
 R39  CONST_08  CBF  NAU  NBH  CBE     0.00   0.0  0
 R39  CONST_11  NAU  NBH  CBE  CAN     0.00   0.0  0
 R39  CONST_12  CBD  NBH  CBE  CAN   180.00   0.0  0
 R39  CONST_13  NBH  NAU  CBF  CAN     0.00   0.0  0
 R39  CONST_14  NBH  CBE  CAN  CBF     0.00   0.0  0
 R39  CONST_15  CBD  NBH  NAU  CBF   180.00   0.0  0
 R39  CONST_18  CAF  CAL  CBD  NBH   180.00   0.0  0
 R39  CONST_19  CAG  CAM  CBD  NBH   180.00   0.0  0
 R39  CONST_20  CBA  CAF  CAL  CBD     0.00   0.0  0
 R39  CONST_21  CBA  CAG  CAM  CBD     0.00   0.0  0
 R39  CONST_22  CAG  CAM  CBD  CAL     0.00   0.0  0
 R39  CONST_23  CAG  CBA  CAF  CAL     0.00   0.0  0
 R39  CONST_24  CAM  CBD  CAL  CAF     0.00   0.0  0
 R39  CONST_25  CAM  CAG  CBA  CAF     0.00   0.0  0
 R39  CONST_26  CAH  CAJ  CBC  OAY   180.00   0.0  0
 R39  CONST_27  CAI  CAK  CBC  OAY   180.00   0.0  0
 R39  CONST_28  NAV  CBB  CAI  CAK   180.00   0.0  0
 R39  CONST_29  NAV  CBB  CAH  CAJ   180.00   0.0  0
 R39  CONST_30  CBF  CAN  CBE  NAW   180.00   0.0  0
 R39  CONST_31  NAU  NBH  CBE  NAW   180.00   0.0  0
 R39  CONST_32  CBD  NBH  CBE  NAW     0.00   0.0  0
 R39  CONST_33  CBI  CBF  CAN  CBE   180.00   0.0  0
 R39  CONST_34  NBH  NAU  CBF  CBI   180.00   0.0  0
 R39  CONST_35  CAA  CBA  CAF  CAL   180.00   0.0  0
 R39  CONST_36  CAM  CAG  CBA  CAA   180.00   0.0  0
 R39  CONST_37  HAH  CAH  CAJ  CBC   180.00   0.0  0
 R39  CONST_38  HAI  CAI  CAK  CBC   180.00   0.0  0
 R39  CONST_39  HAJ  CAJ  CBC  CAK   180.00   0.0  0
 R39  CONST_40  HAK  CAK  CBC  CAJ   180.00   0.0  0
 R39  CONST_41  HAN  CAN  CBF  NAU   180.00   0.0  0
 R39  CONST_42  HAL  CAL  CBD  NBH     0.00   0.0  0
 R39  CONST_43  HAM  CAM  CBD  NBH     0.00   0.0  0
 R39  CONST_44  HAF  CAF  CAL  CBD   180.00   0.0  0
 R39  CONST_45  HAG  CAG  CAM  CBD   180.00   0.0  0
 R39  CONST_52  OAE  CAZ  NAV  CBB     0.00   0.0  0
 R39  CONST_53  CBE  NAW  CAZ  OAE     0.00   0.0  0
 R39  CONST_54  NAW  CAZ  NAV  CBB   180.00   0.0  0
 R39  CONST_55  CBE  NAW  CAZ  NAV   180.00   0.0  0
 R39  Var_01    CAP  CAS  NBG  CAR   -56.55  30.0  1
 R39  Var_02    CAS  NBG  CAR  CAO    56.16  30.0  1
 R39  Var_03    CAS  CAP  OAX  CAO   -57.29  30.0  1
 R39  Var_04    NBG  CAR  CAO  OAX   -56.93  30.0  1
 R39  Var_05    NBG  CAS  CAP  OAX    57.47  30.0  1
 R39  Var_06    HAO  CAO  OAX  CAP   -64.63  30.0  1
 R39  Var_07    CAQ  CAT  NBG  CAR    69.37  30.0  2
 R39  Var_08    CAJ  CBC  OAY  CAQ     1.18  30.0  2
 R39  Var_09    CAD  CBI  CBF  CAN  -172.37  30.0  2
 R39  Var_10    HAA  CAA  CBA  CAF    87.22  30.0  2
 R39  Var_11    OAY  CAQ  CAT  NBG    61.30  30.0  3
 R39  Var_12    HAD  CAD  CBI  CBF    60.94  30.0  3
 R39  Var_13    HAC  CAC  CBI  CBF    61.47  30.0  3
 R39  Var_14    HAB  CAB  CBI  CBF    57.53  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
 R39  plan-1  NAW   0.020
 R39  plan-1  CBE   0.020
 R39  plan-1  CAN   0.020
 R39  plan-1  CBF   0.020
 R39  plan-1  CBI   0.020
 R39  plan-1  NAU   0.020
 R39  plan-1  NBH   0.020
 R39  plan-1  CBD   0.020
 R39  plan-1  HAN   0.020
 R39  plan-2  OAY   0.020
 R39  plan-2  CBC   0.020
 R39  plan-2  CAK   0.020
 R39  plan-2  CAI   0.020
 R39  plan-2  CAJ   0.020
 R39  plan-2  CAH   0.020
 R39  plan-2  CBB   0.020
 R39  plan-2  NAV   0.020
 R39  plan-2  HAK   0.020
 R39  plan-2  HAI   0.020
 R39  plan-2  HAJ   0.020
 R39  plan-2  HAH   0.020
 R39  plan-3  NBH   0.020
 R39  plan-3  CBD   0.020
 R39  plan-3  CAL   0.020
 R39  plan-3  CAF   0.020
 R39  plan-3  CBA   0.020
 R39  plan-3  CAA   0.020
 R39  plan-3  CAG   0.020
 R39  plan-3  CAM   0.020
 R39  plan-3  HAL   0.020
 R39  plan-3  HAF   0.020
 R39  plan-3  HAG   0.020
 R39  plan-3  HAM   0.020
 R39  plan-4  CBB   0.020
 R39  plan-4  NAV   0.020
 R39  plan-4  CAZ   0.020
 R39  plan-4  OAE   0.020
 R39  plan-4  NAW   0.020
 R39  plan-4  CBE   0.020
 R39  plan-4  HNAV  0.020
 R39  plan-4  HNAW  0.020

