# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:12:19 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
#
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
 79Q  79Q  3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide  ligand  77  44  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_79Q
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
 79Q  CAY  C  CH2   0  -0.304   11.9264  -1.1826   0.5361
 79Q  CAT  C  CH2   0  -0.189   13.1507  -1.8209  -0.0905
 79Q  OBD  O  O2    0  -0.485   12.9942  -3.2158  -0.2306
 79Q  CAU  C  CH2   0  -0.186   11.8516  -3.5124  -1.0013
 79Q  CAZ  C  CH2   0  -0.312   10.5951  -2.9123  -0.4002
 79Q  NBR  N  NT    0  -0.430   10.7445  -1.4734  -0.2576
 79Q  CAX  C  CH2   0  -0.291    9.5659  -0.8401   0.2956
 79Q  CAS  C  CH2   0  -0.267    8.4258  -0.7747  -0.7126
 79Q  NBA  N  NH1   0  -0.654    7.3034  -0.0661  -0.1385
 79Q  CBE  C  C     0   0.529    6.0272  -0.2932  -0.4907
 79Q  OAA  O  O     0  -0.488    5.6994  -1.1253  -1.3261
 79Q  CBL  C  CR6   0  -0.037    5.0017   0.5425   0.2057
 79Q  CAR  C  CR16  0  -0.299    3.8123   0.8096  -0.4583
 79Q  CBQ  C  CR6   0  -0.033    2.7988   1.5489   0.1460
 79Q  CBG  C  C     0   0.305    1.6014   1.8545  -0.6963
 79Q  OAC  O  O     0  -0.404    1.8069   2.1148  -1.8708
 79Q  CAM  C  CR16  0  -0.274    5.1768   1.0380   1.4955
 79Q  CAN  C  CR16  0  -0.312    4.1723   1.7759   2.0977
 79Q  CBM  C  CR6   0   0.137    2.9735   2.0373   1.4415
 79Q  CAV  C  CH2   0  -0.556    1.8799   2.7863   2.1328
 79Q  CAW  C  CH2   0  -0.524    0.6653   1.8906   2.3466
 79Q  CBN  C  CR6   0   0.140   -0.2202   1.7019   1.1424
 79Q  CAP  C  CR16  0  -0.419   -1.5697   1.5285   1.4092
 79Q  CBP  C  CR6   0  -0.097    0.2125   1.7384  -0.1986
 79Q  CAO  C  CR16  0  -0.247   -0.7656   1.6057  -1.1992
 79Q  CAK  C  CR16  0  -0.339   -2.0987   1.4198  -0.9283
 79Q  CBH  C  CR6   0   0.408   -2.5320   1.3786   0.4046
 79Q  NBC  N  NH1   0  -0.797   -3.8352   1.1767   0.7641
 79Q  CBI  C  CR6   0   0.352   -4.9646   1.2600  -0.0532
 79Q  CAQ  C  CR16  0  -0.385   -5.9904   0.3377   0.1459
 79Q  CAJ  C  CR16  0  -0.311   -5.1025   2.2553  -1.0178
 79Q  CAL  C  CR16  0  -0.402   -6.2478   2.3029  -1.7959
 79Q  CBJ  C  CR6   0   0.464   -7.2557   1.3927  -1.5768
 79Q  FAD  F  F     0  -0.313   -8.3731   1.4489  -2.3243
 79Q  CBO  C  CR6   0   0.236   -7.1634   0.4042  -0.5997
 79Q  NBB  N  NH1   0  -0.759   -8.2238  -0.4929  -0.4616
 79Q  CBF  C  C     0   0.532   -8.6136  -1.1118   0.6863
 79Q  OAB  O  O     0  -0.454   -8.0694  -0.9350   1.7606
 79Q  CBK  C  CR6   0  -0.045   -9.7844  -2.0257   0.5438
 79Q  CAH  C  CR16  0  -0.264  -10.5772  -2.2506   1.6680
 79Q  CAF  C  CR16  0  -0.242  -11.6707  -3.0982   1.5933
 79Q  CAE  C  CR16  0  -0.248  -11.9710  -3.7452   0.4008
 79Q  CAG  C  CR16  0  -0.239  -11.1735  -3.5413  -0.7167
 79Q  CAI  C  CR16  0  -0.293  -10.0864  -2.6822  -0.6482
 79Q  H1   H  HCH2  0   0.199   11.8186  -1.5353   1.5763
 79Q  H2   H  HCH2  0   0.243   12.0764  -0.1009   0.5771
 79Q  H3   H  HCH2  0   0.200   13.3421  -1.3568  -1.0686
 79Q  H4   H  HCH2  0   0.237   14.0248  -1.6505   0.5399
 79Q  H5   H  HCH2  0   0.201   11.9746  -3.1409  -2.0287
 79Q  H6   H  HCH2  0   0.237   11.7597  -4.5986  -1.0463
 79Q  H7   H  HCH2  0   0.244    9.7612  -3.1439  -1.0658
 79Q  H8   H  HCH2  0   0.200   10.3794  -3.3928   0.5700
 79Q  H10  H  HCH2  0   0.207    9.2168  -1.3405   1.2138
 79Q  H11  H  HCH2  0   0.241    9.8380   0.1813   0.5784
 79Q  H12  H  HCH2  0   0.239    8.7751  -0.2808  -1.6244
 79Q  H13  H  HCH2  0   0.247    8.0875  -1.7712  -0.9921
 79Q  H14  H  HNH1  0   0.405    7.5117   0.7509   0.4136
 79Q  H15  H  HCR6  0   0.262    3.6706   0.4319  -1.4622
 79Q  H16  H  HCR6  0   0.263    6.0803   0.8318   2.0554
 79Q  H17  H  HCR6  0   0.262    4.3187   2.1497   3.1033
 79Q  H18  H  HCH2  0   0.273    2.2387   3.1336   3.1018
 79Q  H19  H  HCH2  0   0.264    1.5933   3.6786   1.5691
 79Q  H20  H  HCH2  0   0.267    0.9985   0.9139   2.7127
 79Q  H21  H  HCH2  0   0.269    0.0557   2.3134   3.1464
 79Q  H22  H  HCR6  0   0.263   -1.8990   1.5285   2.4430
 79Q  H23  H  HCR6  0   0.263   -0.4574   1.6196  -2.2355
 79Q  H24  H  HCR6  0   0.280   -2.7905   1.2846  -1.7474
 79Q  H25  H  HNH1  0   0.407   -4.0002   0.9226   1.7254
 79Q  H26  H  HCR6  0   0.291   -5.8569  -0.4393   0.8830
 79Q  H27  H  HCR6  0   0.290   -4.3339   3.0022  -1.1600
 79Q  H28  H  HCR6  0   0.289   -6.3675   3.0663  -2.5529
 79Q  H29  H  HNH1  0   0.422   -8.8382  -0.5743  -1.2564
 79Q  H30  H  HCR6  0   0.264  -10.3436  -1.7532   2.6000
 79Q  H31  H  HCR6  0   0.265  -12.2885  -3.2562   2.4673
 79Q  H32  H  HCR6  0   0.267  -12.8220  -4.4112   0.3448
 79Q  H33  H  HCR6  0   0.267  -11.3924  -4.0551  -1.6433
 79Q  H34  H  HCR6  0   0.265   -9.4660  -2.5572  -1.5274

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
 79Q  CAT  OBD  single    1.411  0.020  1.411
 79Q  CAT  CAY  single    1.516  0.020  1.516
 79Q  OBD  CAU  single    1.410  0.020  1.410
 79Q  CAU  CAZ  single    1.517  0.020  1.517
 79Q  CAY  NBR  single    1.453  0.020  1.453
 79Q  CAZ  NBR  single    1.454  0.020  1.454
 79Q  NBR  CAX  single    1.448  0.020  1.448
 79Q  OAA  CBE  double    1.224  0.020  1.224
 79Q  CBE  NBA  single    1.343  0.020  1.343
 79Q  CBE  CBL  single    1.495  0.020  1.495
 79Q  NBA  CAS  single    1.446  0.020  1.446
 79Q  CAX  CAS  single    1.523  0.020  1.523
 79Q  OAC  CBG  double    1.220  0.020  1.220
 79Q  CBL  CAR  aromatic  1.388  0.020  1.388
 79Q  CBL  CAM  aromatic  1.393  0.020  1.393
 79Q  CAR  CBQ  aromatic  1.392  0.020  1.392
 79Q  CAM  CAN  aromatic  1.384  0.020  1.384
 79Q  CBG  CBQ  single    1.496  0.020  1.496
 79Q  CBG  CBP  single    1.480  0.020  1.480
 79Q  CBQ  CBM  aromatic  1.395  0.020  1.395
 79Q  CAN  CBM  aromatic  1.391  0.020  1.391
 79Q  CBM  CAV  single    1.495  0.020  1.495
 79Q  CAO  CBP  aromatic  1.406  0.020  1.406
 79Q  CAO  CAK  aromatic  1.373  0.020  1.373
 79Q  CBP  CBN  aromatic  1.410  0.020  1.410
 79Q  CAV  CAW  single    1.524  0.020  1.524
 79Q  CAK  CBH  aromatic  1.402  0.020  1.402
 79Q  CBN  CAW  single    1.506  0.020  1.506
 79Q  CBN  CAP  aromatic  1.387  0.020  1.387
 79Q  CBH  CAP  aromatic  1.399  0.020  1.399
 79Q  CBH  NBC  single    1.367  0.020  1.367
 79Q  CAJ  CAL  aromatic  1.385  0.020  1.385
 79Q  CAJ  CBI  aromatic  1.393  0.020  1.393
 79Q  NBC  CBI  single    1.397  0.020  1.397
 79Q  CAL  CBJ  aromatic  1.376  0.020  1.376
 79Q  CBI  CAQ  aromatic  1.394  0.020  1.394
 79Q  CBJ  FAD  single    1.345  0.020  1.345
 79Q  CBJ  CBO  aromatic  1.393  0.020  1.393
 79Q  CAQ  CBO  aromatic  1.391  0.020  1.391
 79Q  CBO  NBB  single    1.396  0.020  1.396
 79Q  OAB  CBF  double    1.217  0.020  1.217
 79Q  CBF  NBB  single    1.361  0.020  1.361
 79Q  CBF  CBK  single    1.492  0.020  1.492
 79Q  CAI  CBK  aromatic  1.394  0.020  1.394
 79Q  CAI  CAG  aromatic  1.387  0.020  1.387
 79Q  CBK  CAH  aromatic  1.394  0.020  1.394
 79Q  CAG  CAE  aromatic  1.388  0.020  1.388
 79Q  CAH  CAF  aromatic  1.386  0.020  1.386
 79Q  CAE  CAF  aromatic  1.390  0.020  1.390
 79Q  CAY  H1   single    0.970  0.020  1.090
 79Q  CAY  H2   single    0.970  0.020  1.090
 79Q  CAT  H3   single    0.970  0.020  1.090
 79Q  CAT  H4   single    0.970  0.020  1.090
 79Q  CAU  H5   single    0.970  0.020  1.090
 79Q  CAU  H6   single    0.970  0.020  1.090
 79Q  CAZ  H7   single    0.970  0.020  1.090
 79Q  CAZ  H8   single    0.970  0.020  1.090
 79Q  CAX  H10  single    0.970  0.020  1.090
 79Q  CAX  H11  single    0.970  0.020  1.090
 79Q  CAS  H12  single    0.970  0.020  1.090
 79Q  CAS  H13  single    0.970  0.020  1.090
 79Q  NBA  H14  single    0.860  0.020  1.020
 79Q  CAR  H15  single    0.930  0.020  1.080
 79Q  CAM  H16  single    0.930  0.020  1.080
 79Q  CAN  H17  single    0.930  0.020  1.080
 79Q  CAV  H18  single    0.970  0.020  1.090
 79Q  CAV  H19  single    0.970  0.020  1.090
 79Q  CAW  H20  single    0.970  0.020  1.090
 79Q  CAW  H21  single    0.970  0.020  1.090
 79Q  CAP  H22  single    0.930  0.020  1.080
 79Q  CAO  H23  single    0.930  0.020  1.080
 79Q  CAK  H24  single    0.930  0.020  1.080
 79Q  NBC  H25  single    0.860  0.020  1.020
 79Q  CAQ  H26  single    0.930  0.020  1.080
 79Q  CAJ  H27  single    0.930  0.020  1.080
 79Q  CAL  H28  single    0.930  0.020  1.080
 79Q  NBB  H29  single    0.860  0.020  1.020
 79Q  CAH  H30  single    0.930  0.020  1.080
 79Q  CAF  H31  single    0.930  0.020  1.080
 79Q  CAE  H32  single    0.930  0.020  1.080
 79Q  CAG  H33  single    0.930  0.020  1.080
 79Q  CAI  H34  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
 79Q  H2   CAY  H1   107.13  3.000
 79Q  H2   CAY  NBR  109.28  3.000
 79Q  H1   CAY  NBR  111.80  3.000
 79Q  H2   CAY  CAT  108.75  3.000
 79Q  H1   CAY  CAT  109.50  3.000
 79Q  NBR  CAY  CAT  110.29  3.000
 79Q  H4   CAT  H3   107.97  3.000
 79Q  H4   CAT  OBD  107.50  3.000
 79Q  H3   CAT  OBD  110.38  3.000
 79Q  H4   CAT  CAY  110.02  3.000
 79Q  H3   CAT  CAY  109.30  3.000
 79Q  OBD  CAT  CAY  111.58  3.000
 79Q  CAU  OBD  CAT  110.63  3.000
 79Q  H6   CAU  H5   107.90  3.000
 79Q  H6   CAU  CAZ  109.91  3.000
 79Q  H5   CAU  CAZ  109.23  3.000
 79Q  H6   CAU  OBD  107.48  3.000
 79Q  H5   CAU  OBD  110.43  3.000
 79Q  CAZ  CAU  OBD  111.81  3.000
 79Q  H8   CAZ  H7   107.11  3.000
 79Q  H8   CAZ  NBR  111.39  3.000
 79Q  H7   CAZ  NBR  110.39  3.000
 79Q  H8   CAZ  CAU  109.75  3.000
 79Q  H7   CAZ  CAU  107.89  3.000
 79Q  NBR  CAZ  CAU  110.21  3.000
 79Q  CAX  NBR  CAZ  112.76  3.000
 79Q  CAX  NBR  CAY  111.46  3.000
 79Q  CAZ  NBR  CAY  109.59  3.000
 79Q  H11  CAX  H10  106.69  3.000
 79Q  H11  CAX  CAS  108.49  3.000
 79Q  H10  CAX  CAS  109.50  3.000
 79Q  H11  CAX  NBR  107.74  3.000
 79Q  H10  CAX  NBR  112.17  3.000
 79Q  CAS  CAX  NBR  112.03  3.000
 79Q  H13  CAS  H12  107.37  3.000
 79Q  H13  CAS  NBA  108.01  3.000
 79Q  H12  CAS  NBA  110.94  3.000
 79Q  H13  CAS  CAX  111.30  3.000
 79Q  H12  CAS  CAX  109.39  3.000
 79Q  NBA  CAS  CAX  109.82  3.000
 79Q  H14  NBA  CBE  118.49  3.000
 79Q  H14  NBA  CAS  117.02  3.000
 79Q  CBE  NBA  CAS  123.40  3.000
 79Q  CBL  CBE  OAA  120.95  3.000
 79Q  CBL  CBE  NBA  115.79  3.000
 79Q  OAA  CBE  NBA  123.26  3.000
 79Q  CAM  CBL  CAR  118.84  3.000
 79Q  CAM  CBL  CBE  122.96  3.000
 79Q  CAR  CBL  CBE  118.19  3.000
 79Q  H15  CAR  CBQ  119.52  3.000
 79Q  H15  CAR  CBL  119.27  3.000
 79Q  CBQ  CAR  CBL  121.21  3.000
 79Q  CBM  CBQ  CBG  123.48  3.000
 79Q  CBM  CBQ  CAR  119.84  3.000
 79Q  CBG  CBQ  CAR  116.54  3.000
 79Q  CBP  CBG  OAC  119.90  3.000
 79Q  CBP  CBG  CBQ  123.09  3.000
 79Q  OAC  CBG  CBQ  116.80  3.000
 79Q  H16  CAM  CAN  118.82  3.000
 79Q  H16  CAM  CBL  121.07  3.000
 79Q  CAN  CAM  CBL  120.08  3.000
 79Q  H17  CAN  CBM  119.32  3.000
 79Q  H17  CAN  CAM  119.34  3.000
 79Q  CBM  CAN  CAM  121.35  3.000
 79Q  CAV  CBM  CAN  120.42  3.000
 79Q  CAV  CBM  CBQ  120.87  3.000
 79Q  CAN  CBM  CBQ  118.68  3.000
 79Q  H19  CAV  H18  106.53  3.000
 79Q  H19  CAV  CAW  110.05  3.000
 79Q  H18  CAV  CAW  108.95  3.000
 79Q  H19  CAV  CBM  111.23  3.000
 79Q  H18  CAV  CBM  109.27  3.000
 79Q  CAW  CAV  CBM  110.69  3.000
 79Q  H21  CAW  H20  105.70  3.000
 79Q  H21  CAW  CBN  107.83  3.000
 79Q  H20  CAW  CBN  109.54  3.000
 79Q  H21  CAW  CAV  108.68  3.000
 79Q  H20  CAW  CAV  109.18  3.000
 79Q  CBN  CAW  CAV  115.46  3.000
 79Q  CBP  CBN  CAP  119.02  3.000
 79Q  CAP  CBN  CAW  115.72  3.000
 79Q  CBP  CBN  CAW  125.23  3.000
 79Q  H22  CAP  CBH  118.38  3.000
 79Q  H22  CAP  CBN  118.60  3.000
 79Q  CBH  CAP  CBN  123.00  3.000
 79Q  CAO  CBP  CBN  117.47  3.000
 79Q  CBN  CBP  CBG  127.59  3.000
 79Q  CAO  CBP  CBG  114.90  3.000
 79Q  H23  CAO  CAK  117.88  3.000
 79Q  H23  CAO  CBP  118.87  3.000
 79Q  CAK  CAO  CBP  123.22  3.000
 79Q  H24  CAK  CBH  121.27  3.000
 79Q  H24  CAK  CAO  119.27  3.000
 79Q  CBH  CAK  CAO  119.45  3.000
 79Q  NBC  CBH  CAK  123.29  3.000
 79Q  NBC  CBH  CAP  118.87  3.000
 79Q  CAK  CBH  CAP  117.83  3.000
 79Q  H25  NBC  CBI  116.15  3.000
 79Q  H25  NBC  CBH  116.37  3.000
 79Q  CBI  NBC  CBH  127.47  3.000
 79Q  CAJ  CBI  CAQ  119.92  3.000
 79Q  CAQ  CBI  NBC  118.17  3.000
 79Q  CAJ  CBI  NBC  121.87  3.000
 79Q  H26  CAQ  CBO  120.30  3.000
 79Q  H26  CAQ  CBI  118.87  3.000
 79Q  CBO  CAQ  CBI  120.82  3.000
 79Q  H27  CAJ  CAL  119.34  3.000
 79Q  H27  CAJ  CBI  120.95  3.000
 79Q  CAL  CAJ  CBI  119.70  3.000
 79Q  H28  CAL  CBJ  119.82  3.000
 79Q  H28  CAL  CAJ  120.58  3.000
 79Q  CBJ  CAL  CAJ  119.57  3.000
 79Q  CBO  CBJ  FAD  118.32  3.000
 79Q  CBO  CBJ  CAL  122.18  3.000
 79Q  FAD  CBJ  CAL  119.50  3.000
 79Q  NBB  CBO  CBJ  118.37  3.000
 79Q  NBB  CBO  CAQ  123.83  3.000
 79Q  CBJ  CBO  CAQ  117.75  3.000
 79Q  H29  NBB  CBF  116.99  3.000
 79Q  H29  NBB  CBO  115.91  3.000
 79Q  CBF  NBB  CBO  126.39  3.000
 79Q  CBK  CBF  OAB  121.61  3.000
 79Q  CBK  CBF  NBB  115.00  3.000
 79Q  OAB  CBF  NBB  123.39  3.000
 79Q  CAI  CBK  CAH  119.37  3.000
 79Q  CAH  CBK  CBF  117.91  3.000
 79Q  CAI  CBK  CBF  122.69  3.000
 79Q  H30  CAH  CAF  119.88  3.000
 79Q  H30  CAH  CBK  119.85  3.000
 79Q  CAF  CAH  CBK  120.27  3.000
 79Q  H31  CAF  CAE  120.12  3.000
 79Q  H31  CAF  CAH  119.76  3.000
 79Q  CAE  CAF  CAH  120.11  3.000
 79Q  H32  CAE  CAG  120.04  3.000
 79Q  H32  CAE  CAF  120.07  3.000
 79Q  CAG  CAE  CAF  119.89  3.000
 79Q  H33  CAG  CAI  119.66  3.000
 79Q  H33  CAG  CAE  120.24  3.000
 79Q  CAI  CAG  CAE  120.10  3.000
 79Q  H34  CAI  CAG  118.70  3.000
 79Q  H34  CAI  CBK  121.04  3.000
 79Q  CAG  CAI  CBK  120.24  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
 79Q  CONST_01  CBM  CAN  CAM  CBL     0.00   0.0  0
 79Q  CONST_02  CAN  CAM  CBL  CAR     0.00   0.0  0
 79Q  CONST_03  CAM  CBL  CAR  CBQ     0.00   0.0  0
 79Q  CONST_04  CAK  CBH  CAP  CBN     0.00   0.0  0
 79Q  CONST_05  CAO  CAK  CBH  CAP     0.00   0.0  0
 79Q  CONST_06  CBH  CAK  CAO  CBP     0.00   0.0  0
 79Q  CONST_07  CBJ  CAL  CAJ  CBI     0.00   0.0  0
 79Q  CONST_08  CBJ  CBO  CAQ  CBI     0.00   0.0  0
 79Q  CONST_09  CAL  CAJ  CBI  CAQ     0.00   0.0  0
 79Q  CONST_10  CAL  CBJ  CBO  CAQ     0.00   0.0  0
 79Q  CONST_11  CBO  CBJ  CAL  CAJ     0.00   0.0  0
 79Q  CONST_12  CBO  CAQ  CBI  CAJ     0.00   0.0  0
 79Q  CONST_13  CAE  CAG  CAI  CBK     0.00   0.0  0
 79Q  CONST_14  CAE  CAF  CAH  CBK     0.00   0.0  0
 79Q  CONST_15  CAG  CAI  CBK  CAH     0.00   0.0  0
 79Q  CONST_16  CAG  CAE  CAF  CAH     0.00   0.0  0
 79Q  CONST_17  CAI  CBK  CAH  CAF     0.00   0.0  0
 79Q  CONST_18  CAI  CAG  CAE  CAF     0.00   0.0  0
 79Q  CONST_19  CBQ  CAR  CBL  CBE   180.00   0.0  0
 79Q  CONST_20  CAN  CAM  CBL  CBE   180.00   0.0  0
 79Q  CONST_21  NBC  CBH  CAP  CBN   180.00   0.0  0
 79Q  CONST_22  NBC  CBH  CAK  CAO   180.00   0.0  0
 79Q  CONST_23  CAL  CAJ  CBI  NBC   180.00   0.0  0
 79Q  CONST_24  CBO  CAQ  CBI  NBC   180.00   0.0  0
 79Q  CONST_25  NBB  CBO  CAQ  CBI   180.00   0.0  0
 79Q  CONST_26  FAD  CBJ  CBO  CAQ   180.00   0.0  0
 79Q  CONST_27  FAD  CBJ  CAL  CAJ   180.00   0.0  0
 79Q  CONST_28  NBB  CBO  CBJ  CAL   180.00   0.0  0
 79Q  CONST_29  CAG  CAI  CBK  CBF   180.00   0.0  0
 79Q  CONST_30  CAF  CAH  CBK  CBF   180.00   0.0  0
 79Q  CONST_31  H17  CAN  CAM  CBL   180.00   0.0  0
 79Q  CONST_32  H16  CAM  CBL  CAR   180.00   0.0  0
 79Q  CONST_33  H15  CAR  CBL  CAM   180.00   0.0  0
 79Q  CONST_34  H24  CAK  CBH  CAP   180.00   0.0  0
 79Q  CONST_35  H22  CAP  CBH  CAK   180.00   0.0  0
 79Q  CONST_36  H23  CAO  CAK  CBH   180.00   0.0  0
 79Q  CONST_37  H28  CAL  CAJ  CBI   180.00   0.0  0
 79Q  CONST_38  H27  CAJ  CBI  CAQ   180.00   0.0  0
 79Q  CONST_39  H26  CAQ  CBI  CAJ   180.00   0.0  0
 79Q  CONST_40  H33  CAG  CAI  CBK   180.00   0.0  0
 79Q  CONST_41  H31  CAF  CAH  CBK   180.00   0.0  0
 79Q  CONST_42  H34  CAI  CBK  CAH   180.00   0.0  0
 79Q  CONST_43  H32  CAE  CAF  CAH   180.00   0.0  0
 79Q  CONST_44  H30  CAH  CAF  CAE   180.00   0.0  0
 79Q  CONST_45  CBK  CBF  NBB  CBO   180.00   0.0  0
 79Q  CONST_49  CBL  CBE  NBA  CAS   180.00   0.0  0
 79Q  CONST_50  OAB  CBF  NBB  CBO     0.00   0.0  0
 79Q  CONST_51  H14  NBA  CBE  CBL     0.00   0.0  0
 79Q  CONST_52  OAA  CBE  NBA  CAS     0.00   0.0  0
 79Q  Var_01    CAU  CAZ  NBR  CAY   -56.03  30.0  1
 79Q  Var_02    CAZ  CAU  OBD  CAT   -57.28  30.0  1
 79Q  Var_03    CAZ  NBR  CAY  CAT    56.28  30.0  1
 79Q  Var_04    NBR  CAY  CAT  OBD   -57.40  30.0  1
 79Q  Var_05    NBR  CAZ  CAU  OBD    57.08  30.0  1
 79Q  Var_06    CBI  NBC  CBH  CAP   166.64  30.0  2
 79Q  Var_07    CAJ  CBI  NBC  CBH   -40.25  30.0  2
 79Q  Var_08    H3   CAT  OBD  CAU   -64.40  30.0  1
 79Q  Var_09    CAS  CAX  NBR  CAY   162.87  30.0  3
 79Q  Var_10    CAR  CBL  CBE  NBA   152.11  30.0  2
 79Q  Var_11    CAI  CBK  CBF  NBB    28.03  30.0  2
 79Q  Var_12    NBA  CAS  CAX  NBR  -176.67  30.0  3
 79Q  Var_13    CBE  NBA  CAS  CAX  -151.57  30.0  1

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
 79Q  plan-1  NBC  0.020
 79Q  plan-1  CBI  0.020
 79Q  plan-1  CAQ  0.020
 79Q  plan-1  CAJ  0.020
 79Q  plan-1  CAL  0.020
 79Q  plan-1  CBJ  0.020
 79Q  plan-1  FAD  0.020
 79Q  plan-1  CBO  0.020
 79Q  plan-1  NBB  0.020
 79Q  plan-1  H26  0.020
 79Q  plan-1  H27  0.020
 79Q  plan-1  H28  0.020
 79Q  plan-2  CBE  0.020
 79Q  plan-2  CBL  0.020
 79Q  plan-2  CAR  0.020
 79Q  plan-2  CBQ  0.020
 79Q  plan-2  CBG  0.020
 79Q  plan-2  CAM  0.020
 79Q  plan-2  CAN  0.020
 79Q  plan-2  CBM  0.020
 79Q  plan-2  CAV  0.020
 79Q  plan-2  H15  0.020
 79Q  plan-2  H16  0.020
 79Q  plan-2  H17  0.020
 79Q  plan-3  CBG  0.020
 79Q  plan-3  CAW  0.020
 79Q  plan-3  CBN  0.020
 79Q  plan-3  CAP  0.020
 79Q  plan-3  CBP  0.020
 79Q  plan-3  CAO  0.020
 79Q  plan-3  CAK  0.020
 79Q  plan-3  CBH  0.020
 79Q  plan-3  NBC  0.020
 79Q  plan-3  H22  0.020
 79Q  plan-3  H23  0.020
 79Q  plan-3  H24  0.020
 79Q  plan-4  CBF  0.020
 79Q  plan-4  CBK  0.020
 79Q  plan-4  CAH  0.020
 79Q  plan-4  CAF  0.020
 79Q  plan-4  CAE  0.020
 79Q  plan-4  CAG  0.020
 79Q  plan-4  CAI  0.020
 79Q  plan-4  H30  0.020
 79Q  plan-4  H31  0.020
 79Q  plan-4  H32  0.020
 79Q  plan-4  H33  0.020
 79Q  plan-4  H34  0.020
 79Q  plan-5  CAS  0.020
 79Q  plan-5  NBA  0.020
 79Q  plan-5  CBE  0.020
 79Q  plan-5  OAA  0.020
 79Q  plan-5  CBL  0.020
 79Q  plan-5  H14  0.020
 79Q  plan-6  CBO  0.020
 79Q  plan-6  NBB  0.020
 79Q  plan-6  CBF  0.020
 79Q  plan-6  OAB  0.020
 79Q  plan-6  CBK  0.020
 79Q  plan-6  H29  0.020
 79Q  plan-7  CBQ  0.020
 79Q  plan-7  CBG  0.020
 79Q  plan-7  OAC  0.020
 79Q  plan-7  CBP  0.020

