# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:46:24 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)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
 06F  06F  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea  ligand  74  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_06F
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
 06F  CAA   C  CH3   0  -0.721    8.1785   4.1562  -0.5188
 06F  CAB   C  CH3   0  -0.633    4.6021  -4.9327  -1.3538
 06F  CAC   C  CH3   0  -0.635    5.0296  -5.0411   1.1085
 06F  CAD   C  CH3   0  -0.637    6.8973  -4.5199  -0.4636
 06F  OAF   O  O     0  -0.485    1.1976  -0.9184   0.0894
 06F  CAG   C  CR16  0  -0.236   -1.7377   3.3254   1.2529
 06F  CAH   C  CR16  0  -0.376   -0.4193   2.9176   1.1793
 06F  CAI   C  CR16  0  -0.350   -2.7827   2.4504   0.9986
 06F  CAJ   C  CR16  0  -0.301    7.8922   1.8245   0.3969
 06F  CAK   C  CR16  0  -0.288    6.2117   2.6855  -1.0660
 06F  CAL   C  CR16  0  -0.343   -5.2088   1.5024  -0.6980
 06F  CAM   C  CR16  0  -0.256    7.1961   0.6313   0.5097
 06F  CAN   C  CR16  0  -0.285    5.5140   1.4909  -0.9804
 06F  CAO   C  CR16  0  -0.262   -6.5311   1.5954  -1.0866
 06F  CAP   C  CR16  0  -0.442   -1.1601   0.7075   0.5683
 06F  CAQ   C  CR16  0  -0.439   -5.6959  -0.6604   0.2229
 06F  CAR   C  CR15  0  -0.543    3.7939  -2.3190   0.2293
 06F  CAS   C  CH2   0  -0.445  -10.2796  -0.7967   0.1778
 06F  CAT   C  CH2   0  -0.434   -9.1670  -1.5247   0.9140
 06F  CAU   C  CH2   0  -0.557   -9.9690   0.6550  -0.1856
 06F  CAV   C  CH2   0  -0.536   -7.9145  -1.7654   0.0757
 06F  NAW   N  N     0  -0.316    5.9593  -1.9219  -0.2421
 06F  NAX   N  NH1   0  -0.801    1.2314   1.2549   0.8087
 06F  NAZ   N  NH1   0  -0.806   -3.4735   0.1825   0.4063
 06F  CBA   C  C     0   0.343   -8.8713   0.8662  -1.2001
 06F  CBB   C  C     0   0.751    1.8062   0.0722   0.4437
 06F  CBC   C  CR6   0   0.098    7.4130   2.8731  -0.3855
 06F  CBD   C  CR6   0   0.397   -0.1223   1.5920   0.8447
 06F  CBE   C  CR6   0   0.399   -2.4907   1.1336   0.6429
 06F  CBF   C  CR6   0   0.405   -4.7732   0.3675  -0.0086
 06F  CBG   C  CR6   0   0.273    6.0028   0.4637  -0.1805
 06F  CBH   C  CR6   0   0.170   -7.0275  -0.5677  -0.1520
 06F  CBI   C  CR5   0   0.647    3.9964  -0.9594   0.2274
 06F  CBJ   C  CR5   0   0.351    5.0615  -2.8663  -0.0717
 06F  CBK   C  CR6   0  -0.092   -7.4642   0.6004  -0.7955
 06F  NBL   N  NR5   0  -0.451    5.3041  -0.7585  -0.0783
 06F  HAA   H  HCH3  0   0.252    8.6911   4.2039  -1.4817
 06F  HAAA  H  HCH3  0   0.247    7.5198   5.0229  -0.4628
 06F  HAAB  H  HCH3  0   0.246    8.9340   4.2548   0.2596
 06F  HAB   H  HCH3  0   0.228    3.5273  -4.8129  -1.2082
 06F  HABA  H  HCH3  0   0.228    4.8660  -4.4631  -2.3031
 06F  HABB  H  HCH3  0   0.227    4.8081  -6.0018  -1.4401
 06F  HAC   H  HCH3  0   0.228    5.2736  -6.1032   1.0422
 06F  HACA  H  HCH3  0   0.229    5.5713  -4.6233   1.9591
 06F  HACB  H  HCH3  0   0.228    3.9620  -4.9602   1.3191
 06F  HAD   H  HCH3  0   0.226    7.2070  -4.0337  -1.3892
 06F  HADA  H  HCH3  0   0.225    7.5077  -4.1175   0.3459
 06F  HADB  H  HCH3  0   0.226    7.1202  -5.5846  -0.5541
 06F  HAG   H  HCR6  0   0.261   -1.9609   4.3477   1.5292
 06F  HAH   H  HCR6  0   0.267    0.3795   3.6199   1.3856
 06F  HAI   H  HCR6  0   0.275   -3.8030   2.7894   1.1055
 06F  HAJ   H  HCR6  0   0.257    8.8225   1.9432   0.9389
 06F  HAK   H  HCR6  0   0.257    5.8174   3.4787  -1.6895
 06F  HAL   H  HCR6  0   0.278   -4.5244   2.2995  -0.9511
 06F  HAM   H  HCR6  0   0.269    7.5783  -0.1667   1.1320
 06F  HAN   H  HCR6  0   0.282    4.6026   1.3600  -1.5497
 06F  HAO   H  HCR6  0   0.261   -6.8499   2.4840  -1.6167
 06F  HAP   H  HCR6  0   0.289   -0.9570  -0.3152   0.2926
 06F  HAQ   H  HCR6  0   0.261   -5.3514  -1.5650   0.7129
 06F  HAR   H  HCR5  0   0.267    2.8783  -2.8427   0.4372
 06F  HAS   H  HCH2  0   0.231  -10.5475  -1.3529  -0.7256
 06F  HASA  H  HCH2  0   0.249  -11.1735  -0.7874   0.8047
 06F  HAT   H  HCH2  0   0.227   -8.9034  -0.9838   1.8276
 06F  HATA  H  HCH2  0   0.244   -9.5487  -2.4973   1.2325
 06F  HAU   H  HCH2  0   0.259  -10.8722   1.1290  -0.5734
 06F  HAUA  H  HCH2  0   0.257   -9.6815   1.1910   0.7253
 06F  HAV   H  HCH2  0   0.258   -7.3171  -2.5412   0.5572
 06F  HAVA  H  HCH2  0   0.246   -8.2124  -2.1786  -0.8944
 06F  HNAX  H  HNH1  0   0.417    1.8499   2.0108   1.0621
 06F  HNAY  H  HNH1  0   0.420    3.6289   0.9565   0.8392
 06F  HNAZ  H  HNH1  0   0.404   -3.2071  -0.7716   0.5906
 06F  CBM   C  CT    0  -0.188    5.4052  -4.3274  -0.1956
 06F  NAY   N  NH1   0  -0.799    3.1775   0.1135   0.5152
 06F  OAE   O  O     0  -0.401   -9.1097   1.3561  -2.2862

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
 06F  CAA  CBC   single    1.500  0.020  1.500
 06F  CAB  CBM   single    1.534  0.020  1.534
 06F  CAC  CBM   single    1.533  0.020  1.533
 06F  CAD  CBM   single    1.528  0.020  1.528
 06F  OAE  CBA   double    1.215  0.020  1.215
 06F  OAF  CBB   double    1.215  0.020  1.215
 06F  CAG  CAH   aromatic  1.382  0.020  1.382
 06F  CAG  CAI   aromatic  1.386  0.020  1.386
 06F  CAH  CBD   aromatic  1.399  0.020  1.399
 06F  CAI  CBE   aromatic  1.395  0.020  1.395
 06F  CAJ  CAM   aromatic  1.386  0.020  1.386
 06F  CAJ  CBC   aromatic  1.393  0.020  1.393
 06F  CAK  CAN   aromatic  1.386  0.020  1.386
 06F  CAK  CBC   aromatic  1.393  0.020  1.393
 06F  CAL  CAO   aromatic  1.381  0.020  1.381
 06F  CAL  CBF   aromatic  1.398  0.020  1.398
 06F  CAM  CBG   aromatic  1.389  0.020  1.389
 06F  CAN  CBG   aromatic  1.391  0.020  1.391
 06F  CAO  CBK   aromatic  1.395  0.020  1.395
 06F  CAP  CBD   aromatic  1.391  0.020  1.391
 06F  CAP  CBE   aromatic  1.399  0.020  1.399
 06F  CAQ  CBF   aromatic  1.401  0.020  1.401
 06F  CAQ  CBH   aromatic  1.386  0.020  1.386
 06F  CAR  CBI   aromatic  1.375  0.020  1.375
 06F  CAR  CBJ   aromatic  1.413  0.020  1.413
 06F  CAS  CAT   single    1.520  0.020  1.520
 06F  CAS  CAU   single    1.528  0.020  1.528
 06F  CAT  CAV   single    1.526  0.020  1.526
 06F  CAU  CBA   single    1.510  0.020  1.510
 06F  CAV  CBH   single    1.508  0.020  1.508
 06F  NAW  CBJ   aromatic  1.314  0.020  1.314
 06F  NAW  NBL   aromatic  1.345  0.020  1.345
 06F  NAX  CBB   single    1.365  0.020  1.365
 06F  NAX  CBD   single    1.395  0.020  1.395
 06F  NAY  CBB   single    1.374  0.020  1.374
 06F  NAY  CBI   single    1.380  0.020  1.380
 06F  NAZ  CBE   single    1.388  0.020  1.388
 06F  NAZ  CBF   single    1.377  0.020  1.377
 06F  CBA  CBK   single    1.488  0.020  1.488
 06F  CBG  NBL   single    1.411  0.020  1.411
 06F  CBH  CBK   aromatic  1.403  0.020  1.403
 06F  CBI  NBL   aromatic  1.358  0.020  1.358
 06F  CBJ  CBM   single    1.506  0.020  1.506
 06F  CAA  HAA   single    0.970  0.020  1.090
 06F  CAA  HAAA  single    0.970  0.020  1.090
 06F  CAA  HAAB  single    0.970  0.020  1.090
 06F  CAB  HAB   single    0.970  0.020  1.090
 06F  CAB  HABA  single    0.970  0.020  1.090
 06F  CAB  HABB  single    0.970  0.020  1.090
 06F  CAC  HAC   single    0.970  0.020  1.090
 06F  CAC  HACA  single    0.970  0.020  1.090
 06F  CAC  HACB  single    0.970  0.020  1.090
 06F  CAD  HAD   single    0.970  0.020  1.090
 06F  CAD  HADA  single    0.970  0.020  1.090
 06F  CAD  HADB  single    0.970  0.020  1.090
 06F  CAG  HAG   single    0.930  0.020  1.080
 06F  CAH  HAH   single    0.930  0.020  1.080
 06F  CAI  HAI   single    0.930  0.020  1.080
 06F  CAJ  HAJ   single    0.930  0.020  1.080
 06F  CAK  HAK   single    0.930  0.020  1.080
 06F  CAL  HAL   single    0.930  0.020  1.080
 06F  CAM  HAM   single    0.930  0.020  1.080
 06F  CAN  HAN   single    0.930  0.020  1.080
 06F  CAO  HAO   single    0.930  0.020  1.080
 06F  CAP  HAP   single    0.930  0.020  1.080
 06F  CAQ  HAQ   single    0.930  0.020  1.080
 06F  CAR  HAR   single    0.930  0.020  1.080
 06F  CAS  HAS   single    0.970  0.020  1.090
 06F  CAS  HASA  single    0.970  0.020  1.090
 06F  CAT  HAT   single    0.970  0.020  1.090
 06F  CAT  HATA  single    0.970  0.020  1.090
 06F  CAU  HAU   single    0.970  0.020  1.090
 06F  CAU  HAUA  single    0.970  0.020  1.090
 06F  CAV  HAV   single    0.970  0.020  1.090
 06F  CAV  HAVA  single    0.970  0.020  1.090
 06F  NAX  HNAX  single    0.860  0.020  1.020
 06F  NAY  HNAY  single    0.860  0.020  1.020
 06F  NAZ  HNAZ  single    0.860  0.020  1.020

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
 06F  HAAB  CAA  HAAA  108.09  3.000
 06F  HAAB  CAA  HAA   107.50  3.000
 06F  HAAA  CAA  HAA   107.11  3.000
 06F  HAAB  CAA  CBC   111.58  3.000
 06F  HAAA  CAA  CBC   111.54  3.000
 06F  HAA   CAA  CBC   110.81  3.000
 06F  HABB  CAB  HABA  107.87  3.000
 06F  HABB  CAB  HAB   107.69  3.000
 06F  HABA  CAB  HAB   107.88  3.000
 06F  HABB  CAB  CBM   110.32  3.000
 06F  HABA  CAB  CBM   111.12  3.000
 06F  HAB   CAB  CBM   111.81  3.000
 06F  HACB  CAC  HACA  107.86  3.000
 06F  HACB  CAC  HAC   107.61  3.000
 06F  HACA  CAC  HAC   107.99  3.000
 06F  HACB  CAC  CBM   111.67  3.000
 06F  HACA  CAC  CBM   111.29  3.000
 06F  HAC   CAC  CBM   110.27  3.000
 06F  HADB  CAD  HADA  107.89  3.000
 06F  HADB  CAD  HAD   107.85  3.000
 06F  HADA  CAD  HAD   107.85  3.000
 06F  HADB  CAD  CBM   109.68  3.000
 06F  HADA  CAD  CBM   111.70  3.000
 06F  HAD   CAD  CBM   111.71  3.000
 06F  HAG   CAG  CAI   119.18  3.000
 06F  HAG   CAG  CAH   119.28  3.000
 06F  CAI   CAG  CAH   121.54  3.000
 06F  HAH   CAH  CBD   120.22  3.000
 06F  HAH   CAH  CAG   120.13  3.000
 06F  CBD   CAH  CAG   119.66  3.000
 06F  HAI   CAI  CBE   121.27  3.000
 06F  HAI   CAI  CAG   119.71  3.000
 06F  CBE   CAI  CAG   119.00  3.000
 06F  HAJ   CAJ  CBC   119.60  3.000
 06F  HAJ   CAJ  CAM   119.01  3.000
 06F  CBC   CAJ  CAM   121.39  3.000
 06F  HAK   CAK  CBC   119.76  3.000
 06F  HAK   CAK  CAN   118.91  3.000
 06F  CBC   CAK  CAN   121.32  3.000
 06F  HAL   CAL  CBF   121.14  3.000
 06F  HAL   CAL  CAO   119.39  3.000
 06F  CBF   CAL  CAO   119.46  3.000
 06F  HAM   CAM  CBG   120.04  3.000
 06F  HAM   CAM  CAJ   120.30  3.000
 06F  CBG   CAM  CAJ   119.67  3.000
 06F  HAN   CAN  CBG   120.60  3.000
 06F  HAN   CAN  CAK   119.70  3.000
 06F  CBG   CAN  CAK   119.68  3.000
 06F  HAO   CAO  CBK   119.38  3.000
 06F  HAO   CAO  CAL   118.35  3.000
 06F  CBK   CAO  CAL   122.26  3.000
 06F  HAP   CAP  CBE   118.78  3.000
 06F  HAP   CAP  CBD   120.87  3.000
 06F  CBE   CAP  CBD   120.34  3.000
 06F  HAQ   CAQ  CBH   118.88  3.000
 06F  HAQ   CAQ  CBF   118.51  3.000
 06F  CBH   CAQ  CBF   122.61  3.000
 06F  HAR   CAR  CBJ   128.06  3.000
 06F  HAR   CAR  CBI   127.41  3.000
 06F  CBJ   CAR  CBI   104.52  3.000
 06F  HASA  CAS  HAS   106.13  3.000
 06F  HASA  CAS  CAU   107.14  3.000
 06F  HAS   CAS  CAU   109.65  3.000
 06F  HASA  CAS  CAT   108.98  3.000
 06F  HAS   CAS  CAT   109.61  3.000
 06F  CAU   CAS  CAT   114.93  3.000
 06F  HATA  CAT  HAT   106.31  3.000
 06F  HATA  CAT  CAV   107.85  3.000
 06F  HAT   CAT  CAV   109.81  3.000
 06F  HATA  CAT  CAS   108.18  3.000
 06F  HAT   CAT  CAS   110.13  3.000
 06F  CAV   CAT  CAS   114.22  3.000
 06F  HAUA  CAU  HAU   107.48  3.000
 06F  HAUA  CAU  CBA   107.43  3.000
 06F  HAU   CAU  CBA   107.59  3.000
 06F  HAUA  CAU  CAS   108.69  3.000
 06F  HAU   CAU  CAS   109.20  3.000
 06F  CBA   CAU  CAS   116.13  3.000
 06F  HAVA  CAV  HAV   105.76  3.000
 06F  HAVA  CAV  CBH   109.01  3.000
 06F  HAV   CAV  CBH   108.02  3.000
 06F  HAVA  CAV  CAT   108.82  3.000
 06F  HAV   CAV  CAT   108.61  3.000
 06F  CBH   CAV  CAT   116.13  3.000
 06F  NBL   NAW  CBJ   105.84  3.000
 06F  HNAX  NAX  CBD   114.03  3.000
 06F  HNAX  NAX  CBB   117.27  3.000
 06F  CBD   NAX  CBB   128.67  3.000
 06F  HNAZ  NAZ  CBF   115.59  3.000
 06F  HNAZ  NAZ  CBE   115.50  3.000
 06F  CBF   NAZ  CBE   128.88  3.000
 06F  CBK   CBA  CAU   118.68  3.000
 06F  CBK   CBA  OAE   120.04  3.000
 06F  CAU   CBA  OAE   120.96  3.000
 06F  NAY   CBB  NAX   112.36  3.000
 06F  NAY   CBB  OAF   122.65  3.000
 06F  NAX   CBB  OAF   124.99  3.000
 06F  CAK   CBC  CAJ   118.00  3.000
 06F  CAK   CBC  CAA   120.78  3.000
 06F  CAJ   CBC  CAA   121.21  3.000
 06F  NAX   CBD  CAP   124.39  3.000
 06F  NAX   CBD  CAH   116.16  3.000
 06F  CAP   CBD  CAH   119.44  3.000
 06F  NAZ   CBE  CAP   117.10  3.000
 06F  NAZ   CBE  CAI   122.83  3.000
 06F  CAP   CBE  CAI   120.01  3.000
 06F  NAZ   CBF  CAQ   118.26  3.000
 06F  NAZ   CBF  CAL   123.51  3.000
 06F  CAQ   CBF  CAL   118.17  3.000
 06F  NBL   CBG  CAN   120.48  3.000
 06F  NBL   CBG  CAM   119.59  3.000
 06F  CAN   CBG  CAM   119.92  3.000
 06F  CBK   CBH  CAV   123.20  3.000
 06F  CBK   CBH  CAQ   118.59  3.000
 06F  CAV   CBH  CAQ   118.10  3.000
 06F  NBL   CBI  NAY   120.22  3.000
 06F  NBL   CBI  CAR   106.77  3.000
 06F  NAY   CBI  CAR   132.94  3.000
 06F  CBM   CBJ  NAW   122.04  3.000
 06F  CBM   CBJ  CAR   126.73  3.000
 06F  NAW   CBJ  CAR   111.23  3.000
 06F  CBH   CBK  CBA   124.58  3.000
 06F  CBH   CBK  CAO   118.77  3.000
 06F  CBA   CBK  CAO   116.64  3.000
 06F  CBI   NBL  CBG   128.40  3.000
 06F  CBI   NBL  NAW   111.62  3.000
 06F  CBG   NBL  NAW   119.93  3.000
 06F  CBJ   CBM  CAD   111.07  3.000
 06F  CBJ   CBM  CAC   109.01  3.000
 06F  CAD   CBM  CAC   109.25  3.000
 06F  CBJ   CBM  CAB   108.99  3.000
 06F  CAD   CBM  CAB   109.22  3.000
 06F  CAC   CBM  CAB   109.28  3.000
 06F  HNAY  NAY  CBI   116.79  3.000
 06F  HNAY  NAY  CBB   119.22  3.000
 06F  CBI   NAY  CBB   123.92  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
 06F  CONST_01  CAP   CBD  CAH  CAG     0.00   0.0  0
 06F  CONST_02  CAP   CBE  CAI  CAG     0.00   0.0  0
 06F  CONST_03  CBE   CAI  CAG  CAH     0.00   0.0  0
 06F  CONST_04  CBE   CAP  CBD  CAH     0.00   0.0  0
 06F  CONST_05  CBD   CAH  CAG  CAI     0.00   0.0  0
 06F  CONST_06  CBD   CAP  CBE  CAI     0.00   0.0  0
 06F  CONST_07  CAN   CBG  CAM  CAJ     0.00   0.0  0
 06F  CONST_08  NBL   CBG  CAM  CAJ   180.00   0.0  0
 06F  CONST_09  CAN   CAK  CBC  CAJ     0.00   0.0  0
 06F  CONST_10  CAM   CBG  CAN  CAK     0.00   0.0  0
 06F  CONST_11  NBL   CBG  CAN  CAK   180.00   0.0  0
 06F  CONST_12  CAM   CAJ  CBC  CAK     0.00   0.0  0
 06F  CONST_13  CBH   CAQ  CBF  CAL     0.00   0.0  0
 06F  CONST_18  CAQ   CBF  CAL  CAO     0.00   0.0  0
 06F  CONST_19  NAW   NBL  CBI  CAR     0.00   0.0  0
 06F  CONST_20  CBG   NBL  CBI  CAR   180.00   0.0  0
 06F  CONST_21  NBL   NAW  CBJ  CAR     0.00   0.0  0
 06F  CONST_22  CBI   CAR  CBJ  NAW     0.00   0.0  0
 06F  CONST_23  CBG   CAM  CAJ  CBC     0.00   0.0  0
 06F  CONST_24  CBG   CAN  CAK  CBC     0.00   0.0  0
 06F  CONST_25  CBK   CAO  CAL  CBF     0.00   0.0  0
 06F  CONST_26  CBJ   NAW  NBL  CBG   180.00   0.0  0
 06F  CONST_27  CBJ   NAW  NBL  CBI     0.00   0.0  0
 06F  CONST_28  NBL   CBI  CAR  CBJ     0.00   0.0  0
 06F  CONST_29  CAM   CAJ  CBC  CAA   180.00   0.0  0
 06F  CONST_30  CAN   CAK  CBC  CAA   180.00   0.0  0
 06F  CONST_31  NAX   CBD  CAH  CAG   180.00   0.0  0
 06F  CONST_32  NAZ   CBE  CAI  CAG   180.00   0.0  0
 06F  CONST_33  NAZ   CBF  CAL  CAO   180.00   0.0  0
 06F  CONST_34  NAY   CBI  NBL  NAW   180.00   0.0  0
 06F  CONST_35  CBE   CAP  CBD  NAX   180.00   0.0  0
 06F  CONST_36  CBJ   CAR  CBI  NAY   180.00   0.0  0
 06F  CONST_37  CBG   NBL  CBI  NAY     0.00   0.0  0
 06F  CONST_38  CBD   CAP  CBE  NAZ   180.00   0.0  0
 06F  CONST_39  CBH   CAQ  CBF  NAZ   180.00   0.0  0
 06F  CONST_40  CBM   CBJ  CAR  CBI   180.00   0.0  0
 06F  CONST_41  CBM   CBJ  NAW  NBL   180.00   0.0  0
 06F  CONST_42  HAI   CAI  CAG  CAH   180.00   0.0  0
 06F  CONST_43  HAP   CAP  CBD  CAH   180.00   0.0  0
 06F  CONST_44  HAH   CAH  CAG  CAI   180.00   0.0  0
 06F  CONST_45  HAK   CAK  CBC  CAJ   180.00   0.0  0
 06F  CONST_46  HAJ   CAJ  CBC  CAK   180.00   0.0  0
 06F  CONST_47  HAQ   CAQ  CBF  CAL   180.00   0.0  0
 06F  CONST_48  HAN   CAN  CBG  CAM   180.00   0.0  0
 06F  CONST_49  HAM   CAM  CBG  CAN   180.00   0.0  0
 06F  CONST_50  HAL   CAL  CBF  CAQ   180.00   0.0  0
 06F  CONST_51  HAR   CAR  CBJ  NAW   180.00   0.0  0
 06F  CONST_52  HAG   CAG  CAH  CBD   180.00   0.0  0
 06F  CONST_53  HAO   CAO  CAL  CBF   180.00   0.0  0
 06F  CONST_54  CBB   NAX  CBD  CAH   180.00   0.0  0
 06F  CONST_55  CBB   NAX  CBD  CAP     0.00   0.0  0
 06F  CONST_58  HNAX  NAX  CBD  CAH     0.00   0.0  0
 06F  CONST_60  CBD   NAX  CBB  OAF     0.00   0.0  0
 06F  CONST_61  CBI   NAY  CBB  OAF     0.00   0.0  0
 06F  CONST_62  CBI   NAY  CBB  NAX   180.00   0.0  0
 06F  CONST_63  CBD   NAX  CBB  NAY   180.00   0.0  0
 06F  Var_01    CBF   NAZ  CBE  CAI    26.00  30.0  3
 06F  Var_02    CBE   NAZ  CBF  CAL    22.85  30.0  2
 06F  Var_03    CAR   CBJ  CBM  CAB    62.44  30.0  3
 06F  Var_04    HAA   CAA  CBC  CAJ   103.20  30.0  2
 06F  Var_05    HAB   CAB  CBM  CBJ   -58.15  30.0  3
 06F  Var_06    HAC   CAC  CBM  CBJ  -179.82  30.0  3
 06F  Var_07    HAD   CAD  CBM  CBJ   -60.19  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
 06F  plan-1  CAR   0.020
 06F  plan-1  NAW   0.020
 06F  plan-1  CBG   0.020
 06F  plan-1  CBI   0.020
 06F  plan-1  CBJ   0.020
 06F  plan-1  NBL   0.020
 06F  plan-1  HAR   0.020
 06F  plan-1  CBM   0.020
 06F  plan-1  NAY   0.020
 06F  plan-2  CAU   0.020
 06F  plan-2  CBA   0.020
 06F  plan-2  CBK   0.020
 06F  plan-2  OAE   0.020
 06F  plan-3  CAG   0.020
 06F  plan-3  CAH   0.020
 06F  plan-3  CAI   0.020
 06F  plan-3  CAP   0.020
 06F  plan-3  NAX   0.020
 06F  plan-3  NAZ   0.020
 06F  plan-3  CBD   0.020
 06F  plan-3  CBE   0.020
 06F  plan-3  HAG   0.020
 06F  plan-3  HAH   0.020
 06F  plan-3  HAI   0.020
 06F  plan-3  HAP   0.020
 06F  plan-4  CAL   0.020
 06F  plan-4  CAO   0.020
 06F  plan-4  CAQ   0.020
 06F  plan-4  CAV   0.020
 06F  plan-4  NAZ   0.020
 06F  plan-4  CBA   0.020
 06F  plan-4  CBF   0.020
 06F  plan-4  CBH   0.020
 06F  plan-4  CBK   0.020
 06F  plan-4  HAL   0.020
 06F  plan-4  HAO   0.020
 06F  plan-4  HAQ   0.020
 06F  plan-5  CAA   0.020
 06F  plan-5  CAJ   0.020
 06F  plan-5  CAK   0.020
 06F  plan-5  CAM   0.020
 06F  plan-5  CAN   0.020
 06F  plan-5  CBC   0.020
 06F  plan-5  CBG   0.020
 06F  plan-5  NBL   0.020
 06F  plan-5  HAJ   0.020
 06F  plan-5  HAK   0.020
 06F  plan-5  HAM   0.020
 06F  plan-5  HAN   0.020
 06F  plan-6  OAF   0.020
 06F  plan-6  NAX   0.020
 06F  plan-6  CBB   0.020
 06F  plan-6  CBD   0.020
 06F  plan-6  CBI   0.020
 06F  plan-6  HNAX  0.020
 06F  plan-6  HNAY  0.020
 06F  plan-6  NAY   0.020

