# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:29:36 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6
#
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
 3F2  3F2  N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide  ligand  68  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F2
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
 3F2  NAY  N  NR15  0  -0.669  -11.6902   0.5254   0.1302
 3F2  CAU  C  CH2   0  -0.310  -12.3057   1.7851   0.5306
 3F2  CAS  C  CH2   0  -0.347  -11.2581   2.7936   0.0229
 3F2  NAW  N  N     0  -0.455  -10.0343   2.0247  -0.1693
 3F2  CBE  C  CR5   0   0.430  -10.3588   0.7920  -0.0891
 3F2  CBK  C  CR6   0   0.060   -9.3986  -0.3122  -0.2680
 3F2  CAQ  C  CR16  0  -0.358   -8.0371  -0.0359  -0.1541
 3F2  CAG  C  CR16  0  -0.321   -9.8366  -1.5999  -0.5591
 3F2  CAC  C  CR16  0  -0.228   -8.9025  -2.6112  -0.7357
 3F2  CAE  C  CR16  0  -0.350   -7.5514  -2.3468  -0.6186
 3F2  CBG  C  CR6   0   0.409   -7.1048  -1.0543  -0.3247
 3F2  NBA  N  NH1   0  -0.764   -5.7207  -0.8747  -0.2452
 3F2  CBC  C  C     0   0.528   -5.0253   0.1864   0.2378
 3F2  OAA  O  O     0  -0.456   -5.5429   1.1743   0.7288
 3F2  CBI  C  CR6   0  -0.054   -3.5409   0.0594   0.1419
 3F2  CAJ  C  CR16  0  -0.248   -2.7605   0.7423   1.0721
 3F2  CAN  C  CR16  0  -0.297   -1.3804   0.6724   1.0184
 3F2  CAI  C  CR16  0  -0.277   -2.9069  -0.6729  -0.8594
 3F2  CAM  C  CR16  0  -0.294   -1.5249  -0.7310  -0.9190
 3F2  CBM  C  CR6   0   0.095   -0.7384  -0.0651   0.0213
 3F2  CBN  C  CR6   0   0.092    0.7333  -0.1344  -0.0447
 3F2  CAP  C  CR16  0  -0.293    1.5196   0.9647   0.3008
 3F2  CAL  C  CR16  0  -0.276    2.9008   0.9042   0.2215
 3F2  CAO  C  CR16  0  -0.296    1.3756  -1.3049  -0.4536
 3F2  CAK  C  CR16  0  -0.248    2.7551  -1.3728  -0.5179
 3F2  CBJ  C  CR6   0  -0.056    3.5342  -0.2635  -0.1976
 3F2  CBD  C  C     0   0.528    5.0181  -0.3965  -0.2864
 3F2  OAB  O  O     0  -0.457    5.5645  -1.4767  -0.1477
 3F2  NBB  N  NH1   0  -0.763    5.6807   0.7596  -0.5476
 3F2  CBH  C  CR6   0   0.408    7.0569   0.9540  -0.7034
 3F2  CAR  C  CR16  0  -0.353    8.0239   0.0741  -0.2286
 3F2  CAF  C  CR16  0  -0.347    7.4579   2.1250  -1.3535
 3F2  CAD  C  CR16  0  -0.228    8.8003   2.4009  -1.5315
 3F2  CAH  C  CR16  0  -0.322    9.7682   1.5211  -1.0673
 3F2  CBL  C  CR6   0   0.058    9.3761   0.3597  -0.4100
 3F2  CBF  C  CR5   0   0.434   10.3733  -0.5974   0.1026
 3F2  NAX  N  NR15  0  -0.671   11.7003  -0.2453   0.1786
 3F2  CAT  C  CH2   0  -0.310   12.3645  -1.2838   0.9566
 3F2  CAV  C  CH2   0  -0.347   11.3318  -2.4232   0.8639
 3F2  NAZ  N  N     0  -0.456   10.0842  -1.7909   0.4540
 3F2  H1   H  HNR5  0   0.388  -11.9235  -0.2967   0.6662
 3F2  H3   H  HCH2  0   0.241  -13.2856   1.9230   0.0745
 3F2  H4   H  HCH2  0   0.236  -12.4268   1.8363   1.6167
 3F2  H5   H  HCH2  0   0.233  -11.5631   3.2339  -0.9324
 3F2  H6   H  HCH2  0   0.236  -11.1007   3.6221   0.7149
 3F2  H10  H  HCR6  0   0.278   -7.7312   0.9727   0.0686
 3F2  H11  H  HCR6  0   0.258  -10.8901  -1.8191  -0.6691
 3F2  H12  H  HCR6  0   0.267   -9.2301  -3.6151  -0.9698
 3F2  H13  H  HCR6  0   0.277   -6.8335  -3.1469  -0.7555
 3F2  H14  H  HNH1  0   0.424   -5.1816  -1.6900  -0.4927
 3F2  H15  H  HCR6  0   0.266   -3.2340   1.3176   1.8564
 3F2  H16  H  HCR6  0   0.265   -0.7993   1.1830   1.7755
 3F2  H17  H  HCR6  0   0.269   -3.4768  -1.1777  -1.6295
 3F2  H18  H  HCR6  0   0.267   -1.0578  -1.2803  -1.7261
 3F2  H19  H  HCR6  0   0.267    1.0551   1.8885   0.6195
 3F2  H20  H  HCR6  0   0.269    3.4718   1.7774   0.5123
 3F2  H21  H  HCR6  0   0.265    0.7954  -2.1828  -0.7065
 3F2  H22  H  HCR6  0   0.266    3.2281  -2.2947  -0.8280
 3F2  H23  H  HNH1  0   0.423    5.1152   1.5581  -0.7929
 3F2  H24  H  HCR6  0   0.275    7.7525  -0.8309   0.2890
 3F2  H25  H  HCR6  0   0.276    6.7119   2.8196  -1.7215
 3F2  H26  H  HCR6  0   0.267    9.0949   3.3080  -2.0417
 3F2  H27  H  HCR6  0   0.257   10.8136   1.7442  -1.2328
 3F2  H28  H  HNR5  0   0.388   11.9283   0.7135   0.3926
 3F2  H29  H  HCH2  0   0.241   13.3321  -1.5515   0.5335
 3F2  H30  H  HCH2  0   0.234   11.6260  -3.1666   0.1157
 3F2  H2   H  HCH2  0   0.236   12.5236  -0.9609   1.9894
 3F2  H7   H  HCH2  0   0.236   11.2114  -2.9583   1.8073

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
 3F2  CAV  NAZ  single    1.457  0.020  1.457
 3F2  CAV  CAT  single    1.541  0.020  1.541
 3F2  NAZ  CBF  double    1.277  0.020  1.277
 3F2  CAT  NAX  single    1.458  0.020  1.458
 3F2  CBF  NAX  single    1.375  0.020  1.375
 3F2  CBF  CBL  single    1.474  0.020  1.474
 3F2  CAH  CBL  aromatic  1.391  0.020  1.391
 3F2  CAH  CAD  aromatic  1.388  0.020  1.388
 3F2  CBL  CAR  aromatic  1.394  0.020  1.394
 3F2  CAD  CAF  aromatic  1.382  0.020  1.382
 3F2  CAR  CBH  aromatic  1.391  0.020  1.391
 3F2  CAF  CBH  aromatic  1.398  0.020  1.398
 3F2  CBH  NBB  single    1.399  0.020  1.399
 3F2  NBB  CBD  single    1.358  0.020  1.358
 3F2  OAB  CBD  double    1.218  0.020  1.218
 3F2  CBD  CBJ  single    1.492  0.020  1.492
 3F2  CBJ  CAK  aromatic  1.393  0.020  1.393
 3F2  CBJ  CAL  aromatic  1.393  0.020  1.393
 3F2  CAK  CAO  aromatic  1.383  0.020  1.383
 3F2  CAL  CAP  aromatic  1.385  0.020  1.385
 3F2  CAO  CBN  aromatic  1.396  0.020  1.396
 3F2  CAP  CBN  aromatic  1.395  0.020  1.395
 3F2  CBN  CBM  single    1.475  0.020  1.475
 3F2  CBM  CAM  aromatic  1.395  0.020  1.395
 3F2  CBM  CAN  aromatic  1.396  0.020  1.396
 3F2  CAM  CAI  aromatic  1.384  0.020  1.384
 3F2  CAN  CAJ  aromatic  1.383  0.020  1.383
 3F2  CAI  CBI  aromatic  1.393  0.020  1.393
 3F2  CAJ  CBI  aromatic  1.393  0.020  1.393
 3F2  CBI  CBC  single    1.493  0.020  1.493
 3F2  CBC  OAA  double    1.219  0.020  1.219
 3F2  CBC  NBA  single    1.357  0.020  1.357
 3F2  NBA  CBG  single    1.398  0.020  1.398
 3F2  CBG  CAQ  aromatic  1.391  0.020  1.391
 3F2  CBG  CAE  aromatic  1.399  0.020  1.399
 3F2  CAQ  CBK  aromatic  1.394  0.020  1.394
 3F2  CAE  CAC  aromatic  1.382  0.020  1.382
 3F2  NAY  CAU  single    1.458  0.020  1.458
 3F2  NAY  CBE  single    1.375  0.020  1.375
 3F2  CAC  CAG  aromatic  1.388  0.020  1.388
 3F2  CBK  CBE  single    1.474  0.020  1.474
 3F2  CBK  CAG  aromatic  1.391  0.020  1.391
 3F2  CAU  CAS  single    1.540  0.020  1.540
 3F2  CBE  NAW  double    1.277  0.020  1.277
 3F2  NAW  CAS  single    1.458  0.020  1.458
 3F2  NAY  H1   single    0.890  0.020  1.040
 3F2  CAU  H3   single    0.970  0.020  1.090
 3F2  CAU  H4   single    0.970  0.020  1.090
 3F2  CAS  H5   single    0.970  0.020  1.090
 3F2  CAS  H6   single    0.970  0.020  1.090
 3F2  CAQ  H10  single    0.930  0.020  1.080
 3F2  CAG  H11  single    0.930  0.020  1.080
 3F2  CAC  H12  single    0.930  0.020  1.080
 3F2  CAE  H13  single    0.930  0.020  1.080
 3F2  NBA  H14  single    0.860  0.020  1.020
 3F2  CAJ  H15  single    0.930  0.020  1.080
 3F2  CAN  H16  single    0.930  0.020  1.080
 3F2  CAI  H17  single    0.930  0.020  1.080
 3F2  CAM  H18  single    0.930  0.020  1.080
 3F2  CAP  H19  single    0.930  0.020  1.080
 3F2  CAL  H20  single    0.930  0.020  1.080
 3F2  CAO  H21  single    0.930  0.020  1.080
 3F2  CAK  H22  single    0.930  0.020  1.080
 3F2  NBB  H23  single    0.860  0.020  1.020
 3F2  CAR  H24  single    0.930  0.020  1.080
 3F2  CAF  H25  single    0.930  0.020  1.080
 3F2  CAD  H26  single    0.930  0.020  1.080
 3F2  CAH  H27  single    0.930  0.020  1.080
 3F2  NAX  H28  single    0.890  0.020  1.040
 3F2  CAT  H29  single    0.970  0.020  1.090
 3F2  CAV  H30  single    0.970  0.020  1.090
 3F2  CAT  H2   single    0.970  0.020  1.090
 3F2  CAV  H7   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
 3F2  H1   NAY  CBE  117.81  3.000
 3F2  H1   NAY  CAU  117.42  3.000
 3F2  CBE  NAY  CAU  106.55  3.000
 3F2  H4   CAU  H3   108.06  3.000
 3F2  H4   CAU  CAS  111.83  3.000
 3F2  H3   CAU  CAS  113.01  3.000
 3F2  H4   CAU  NAY  111.08  3.000
 3F2  H3   CAU  NAY  111.96  3.000
 3F2  CAS  CAU  NAY  100.84  3.000
 3F2  H6   CAS  H5   106.75  3.000
 3F2  H6   CAS  NAW  111.29  3.000
 3F2  H5   CAS  NAW  109.32  3.000
 3F2  H6   CAS  CAU  112.72  3.000
 3F2  H5   CAS  CAU  111.18  3.000
 3F2  NAW  CAS  CAU  105.61  3.000
 3F2  CBE  NAW  CAS  106.71  3.000
 3F2  CBK  CBE  NAW  123.36  3.000
 3F2  NAW  CBE  NAY  116.30  3.000
 3F2  CBK  CBE  NAY  120.31  3.000
 3F2  CAG  CBK  CAQ  120.54  3.000
 3F2  CAG  CBK  CBE  120.92  3.000
 3F2  CAQ  CBK  CBE  118.54  3.000
 3F2  H10  CAQ  CBG  121.37  3.000
 3F2  H10  CAQ  CBK  118.67  3.000
 3F2  CBG  CAQ  CBK  119.96  3.000
 3F2  H11  CAG  CAC  119.66  3.000
 3F2  H11  CAG  CBK  121.03  3.000
 3F2  CAC  CAG  CBK  119.30  3.000
 3F2  H12  CAC  CAE  119.48  3.000
 3F2  H12  CAC  CAG  120.00  3.000
 3F2  CAE  CAC  CAG  120.52  3.000
 3F2  H13  CAE  CBG  119.82  3.000
 3F2  H13  CAE  CAC  119.72  3.000
 3F2  CBG  CAE  CAC  120.46  3.000
 3F2  NBA  CBG  CAE  116.54  3.000
 3F2  CAE  CBG  CAQ  119.23  3.000
 3F2  NBA  CBG  CAQ  124.22  3.000
 3F2  H14  NBA  CBC  116.45  3.000
 3F2  H14  NBA  CBG  114.30  3.000
 3F2  CBC  NBA  CBG  128.90  3.000
 3F2  CBI  CBC  OAA  121.15  3.000
 3F2  OAA  CBC  NBA  124.01  3.000
 3F2  CBI  CBC  NBA  114.84  3.000
 3F2  CAI  CBI  CAJ  118.86  3.000
 3F2  CAJ  CBI  CBC  118.19  3.000
 3F2  CAI  CBI  CBC  122.91  3.000
 3F2  H15  CAJ  CAN  119.47  3.000
 3F2  H15  CAJ  CBI  119.97  3.000
 3F2  CAN  CAJ  CBI  120.55  3.000
 3F2  H16  CAN  CBM  120.12  3.000
 3F2  H16  CAN  CAJ  118.99  3.000
 3F2  CBM  CAN  CAJ  120.88  3.000
 3F2  H17  CAI  CAM  118.37  3.000
 3F2  H17  CAI  CBI  121.11  3.000
 3F2  CAM  CAI  CBI  120.48  3.000
 3F2  H18  CAM  CBM  120.10  3.000
 3F2  H18  CAM  CAI  118.96  3.000
 3F2  CBM  CAM  CAI  120.91  3.000
 3F2  CBN  CBM  CAM  120.66  3.000
 3F2  CAM  CBM  CAN  118.31  3.000
 3F2  CBN  CBM  CAN  121.03  3.000
 3F2  CAO  CBN  CAP  118.28  3.000
 3F2  CAP  CBN  CBM  120.96  3.000
 3F2  CAO  CBN  CBM  120.76  3.000
 3F2  H19  CAP  CAL  118.84  3.000
 3F2  H19  CAP  CBN  120.25  3.000
 3F2  CAL  CAP  CBN  120.91  3.000
 3F2  H20  CAL  CBJ  121.13  3.000
 3F2  H20  CAL  CAP  118.37  3.000
 3F2  CBJ  CAL  CAP  120.49  3.000
 3F2  H21  CAO  CAK  118.96  3.000
 3F2  H21  CAO  CBN  120.12  3.000
 3F2  CAK  CAO  CBN  120.91  3.000
 3F2  H22  CAK  CBJ  120.01  3.000
 3F2  H22  CAK  CAO  119.44  3.000
 3F2  CBJ  CAK  CAO  120.55  3.000
 3F2  CBD  CBJ  CAK  118.13  3.000
 3F2  CAK  CBJ  CAL  118.85  3.000
 3F2  CBD  CBJ  CAL  123.00  3.000
 3F2  NBB  CBD  OAB  123.91  3.000
 3F2  OAB  CBD  CBJ  121.21  3.000
 3F2  NBB  CBD  CBJ  114.88  3.000
 3F2  H23  NBB  CBH  114.49  3.000
 3F2  H23  NBB  CBD  116.56  3.000
 3F2  CBH  NBB  CBD  128.31  3.000
 3F2  CAF  CBH  CAR  119.29  3.000
 3F2  CAF  CBH  NBB  116.77  3.000
 3F2  CAR  CBH  NBB  123.93  3.000
 3F2  H24  CAR  CBL  118.62  3.000
 3F2  H24  CAR  CBH  121.35  3.000
 3F2  CBL  CAR  CBH  120.02  3.000
 3F2  H25  CAF  CAD  119.80  3.000
 3F2  H25  CAF  CBH  119.82  3.000
 3F2  CAD  CAF  CBH  120.38  3.000
 3F2  H26  CAD  CAH  119.97  3.000
 3F2  H26  CAD  CAF  119.52  3.000
 3F2  CAH  CAD  CAF  120.52  3.000
 3F2  H27  CAH  CBL  121.13  3.000
 3F2  H27  CAH  CAD  119.48  3.000
 3F2  CBL  CAH  CAD  119.39  3.000
 3F2  CBF  CBL  CAH  121.05  3.000
 3F2  CAH  CBL  CAR  120.40  3.000
 3F2  CBF  CBL  CAR  118.55  3.000
 3F2  NAZ  CBF  NAX  116.26  3.000
 3F2  NAX  CBF  CBL  120.38  3.000
 3F2  NAZ  CBF  CBL  123.32  3.000
 3F2  H28  NAX  CAT  117.45  3.000
 3F2  H28  NAX  CBF  118.25  3.000
 3F2  CAT  NAX  CBF  106.67  3.000
 3F2  H2   CAT  H29  108.07  3.000
 3F2  H2   CAT  CAV  111.88  3.000
 3F2  H29  CAT  CAV  112.97  3.000
 3F2  H2   CAT  NAX  111.09  3.000
 3F2  H29  CAT  NAX  111.87  3.000
 3F2  CAV  CAT  NAX  100.91  3.000
 3F2  H7   CAV  H30  106.71  3.000
 3F2  H7   CAV  NAZ  111.19  3.000
 3F2  H30  CAV  NAZ  109.41  3.000
 3F2  H7   CAV  CAT  112.61  3.000
 3F2  H30  CAV  CAT  111.29  3.000
 3F2  NAZ  CAV  CAT  105.66  3.000
 3F2  CAV  NAZ  CBF  106.80  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
 3F2  CONST_01  CAE  CBG  CAQ  CBK     0.00   0.0  0
 3F2  CONST_02  CAE  CAC  CAG  CBK     0.00   0.0  0
 3F2  CONST_03  CAC  CAE  CBG  CAQ     0.00   0.0  0
 3F2  CONST_04  CAC  CAG  CBK  CAQ     0.00   0.0  0
 3F2  CONST_05  CBG  CAE  CAC  CAG     0.00   0.0  0
 3F2  CONST_06  CBG  CAQ  CBK  CAG     0.00   0.0  0
 3F2  CONST_07  CBM  CAM  CAI  CBI     0.00   0.0  0
 3F2  CONST_08  CBM  CAN  CAJ  CBI     0.00   0.0  0
 3F2  CONST_09  CBN  CBM  CAN  CAJ   180.00   0.0  0
 3F2  CONST_10  CAM  CBM  CAN  CAJ     0.00   0.0  0
 3F2  CONST_11  CAM  CAI  CBI  CAJ     0.00   0.0  0
 3F2  CONST_14  CAI  CAM  CBM  CAN     0.00   0.0  0
 3F2  CONST_15  CAI  CBI  CAJ  CAN     0.00   0.0  0
 3F2  CONST_16  CBN  CBM  CAM  CAI   180.00   0.0  0
 3F2  CONST_19  CAK  CAO  CBN  CBM   180.00   0.0  0
 3F2  CONST_20  CAL  CAP  CBN  CBM   180.00   0.0  0
 3F2  CONST_21  CBJ  CAK  CAO  CBN     0.00   0.0  0
 3F2  CONST_22  CBJ  CAL  CAP  CBN     0.00   0.0  0
 3F2  CONST_23  CAK  CBJ  CAL  CAP     0.00   0.0  0
 3F2  CONST_24  CAK  CAO  CBN  CAP     0.00   0.0  0
 3F2  CONST_25  CAO  CAK  CBJ  CAL     0.00   0.0  0
 3F2  CONST_26  CAO  CBN  CAP  CAL     0.00   0.0  0
 3F2  CONST_27  CAH  CBL  CAR  CBH     0.00   0.0  0
 3F2  CONST_28  CAH  CAD  CAF  CBH     0.00   0.0  0
 3F2  CONST_29  CAD  CAH  CBL  CAR     0.00   0.0  0
 3F2  CONST_30  CAD  CAF  CBH  CAR     0.00   0.0  0
 3F2  CONST_31  CBL  CAH  CAD  CAF     0.00   0.0  0
 3F2  CONST_32  CBL  CAR  CBH  CAF     0.00   0.0  0
 3F2  CONST_33  CBG  CAQ  CBK  CBE   180.00   0.0  0
 3F2  CONST_34  CAC  CAG  CBK  CBE   180.00   0.0  0
 3F2  CONST_35  CBF  CBL  CAR  CBH   180.00   0.0  0
 3F2  CONST_36  CBF  CBL  CAH  CAD   180.00   0.0  0
 3F2  CONST_38  CAS  NAW  CBE  NAY     0.00   0.0  0
 3F2  CONST_39  CBK  CBE  NAY  CAU   180.00   0.0  0
 3F2  CONST_40  NAW  CBE  NAY  CAU     0.00   0.0  0
 3F2  CONST_41  CBE  NAW  CAS  CAU     0.00   0.0  0
 3F2  CONST_43  CBK  CBE  NAW  CAS   180.00   0.0  0
 3F2  CONST_44  CAV  NAZ  CBF  CBL   180.00   0.0  0
 3F2  CONST_45  CAT  NAX  CBF  CBL   180.00   0.0  0
 3F2  CONST_46  CAT  CAV  NAZ  CBF     0.00   0.0  0
 3F2  CONST_49  CAV  NAZ  CBF  NAX     0.00   0.0  0
 3F2  CONST_50  NAZ  CBF  NAX  CAT     0.00   0.0  0
 3F2  CONST_51  NBA  CBG  CAQ  CBK   180.00   0.0  0
 3F2  CONST_52  NBA  CBG  CAE  CAC   180.00   0.0  0
 3F2  CONST_53  CAM  CAI  CBI  CBC   180.00   0.0  0
 3F2  CONST_54  CAN  CAJ  CBI  CBC   180.00   0.0  0
 3F2  CONST_55  CBD  CBJ  CAL  CAP   180.00   0.0  0
 3F2  CONST_56  CBD  CBJ  CAK  CAO   180.00   0.0  0
 3F2  CONST_57  CBL  CAR  CBH  NBB   180.00   0.0  0
 3F2  CONST_58  CAD  CAF  CBH  NBB   180.00   0.0  0
 3F2  CONST_59  H10  CAQ  CBK  CBE     0.00   0.0  0
 3F2  CONST_60  H11  CAG  CBK  CBE     0.00   0.0  0
 3F2  CONST_61  H12  CAC  CAG  CBK   180.00   0.0  0
 3F2  CONST_62  H13  CAE  CBG  CAQ   180.00   0.0  0
 3F2  CONST_63  H18  CAM  CAI  CBI   180.00   0.0  0
 3F2  CONST_64  H16  CAN  CAJ  CBI   180.00   0.0  0
 3F2  CONST_65  H17  CAI  CBI  CAJ   180.00   0.0  0
 3F2  CONST_66  H15  CAJ  CBI  CAI   180.00   0.0  0
 3F2  CONST_67  H21  CAO  CBN  CBM     0.00   0.0  0
 3F2  CONST_68  H19  CAP  CBN  CBM     0.00   0.0  0
 3F2  CONST_69  H22  CAK  CAO  CBN   180.00   0.0  0
 3F2  CONST_70  H20  CAL  CAP  CBN   180.00   0.0  0
 3F2  CONST_71  H26  CAD  CAF  CBH   180.00   0.0  0
 3F2  CONST_72  H27  CAH  CBL  CAR   180.00   0.0  0
 3F2  CONST_73  H25  CAF  CBH  CAR   180.00   0.0  0
 3F2  CONST_74  H24  CAR  CBH  CAF   180.00   0.0  0
 3F2  CONST_77  CBI  CBC  NBA  CBG   180.00   0.0  0
 3F2  CONST_78  CBH  NBB  CBD  CBJ   180.00   0.0  0
 3F2  CONST_79  CBC  NBA  CBG  CAQ     0.00   0.0  0
 3F2  CONST_80  CBC  NBA  CBG  CAE   180.00   0.0  0
 3F2  CONST_83  H14  NBA  CBG  CAQ   180.00   0.0  0
 3F2  CONST_84  H23  NBB  CBH  CAR   180.00   0.0  0
 3F2  CONST_85  OAA  CBC  NBA  CBG     0.00   0.0  0
 3F2  CONST_86  CBH  NBB  CBD  OAB     0.00   0.0  0
 3F2  Var_01    CAQ  CBK  CBE  NAY  -164.20  30.0  2
 3F2  Var_02    NAZ  CBF  CBL  CAR    14.92  30.0  1
 3F2  Var_03    H5   CAS  CAU  NAY    99.90  30.0  1
 3F2  Var_04    H30  CAV  NAZ  CBF  -108.70  30.0  1
 3F2  Var_05    H29  CAT  NAX  CBF   138.50  30.0  1
 3F2  Var_06    CAI  CBI  CBC  NBA    29.71  30.0  3
 3F2  Var_07    NBB  CBD  CBJ  CAL   -29.36  30.0  2

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
 3F2  plan-1  CBJ  0.020
 3F2  plan-1  CBD  0.020
 3F2  plan-1  OAB  0.020
 3F2  plan-1  NBB  0.020
 3F2  plan-1  CBH  0.020
 3F2  plan-1  H23  0.020
 3F2  plan-2  NAY  0.020
 3F2  plan-2  CAU  0.020
 3F2  plan-2  CAS  0.020
 3F2  plan-2  NAW  0.020
 3F2  plan-2  CBE  0.020
 3F2  plan-2  CBK  0.020
 3F2  plan-2  H1   0.020
 3F2  plan-3  CBL  0.020
 3F2  plan-3  CBF  0.020
 3F2  plan-3  NAX  0.020
 3F2  plan-3  CAT  0.020
 3F2  plan-3  CAV  0.020
 3F2  plan-3  NAZ  0.020
 3F2  plan-3  H28  0.020
 3F2  plan-4  CBE  0.020
 3F2  plan-4  CBK  0.020
 3F2  plan-4  CAQ  0.020
 3F2  plan-4  CAG  0.020
 3F2  plan-4  CAC  0.020
 3F2  plan-4  CAE  0.020
 3F2  plan-4  CBG  0.020
 3F2  plan-4  NBA  0.020
 3F2  plan-4  H10  0.020
 3F2  plan-4  H11  0.020
 3F2  plan-4  H12  0.020
 3F2  plan-4  H13  0.020
 3F2  plan-5  CBC  0.020
 3F2  plan-5  CBI  0.020
 3F2  plan-5  CAJ  0.020
 3F2  plan-5  CAN  0.020
 3F2  plan-5  CAI  0.020
 3F2  plan-5  CAM  0.020
 3F2  plan-5  CBM  0.020
 3F2  plan-5  CBN  0.020
 3F2  plan-5  H15  0.020
 3F2  plan-5  H16  0.020
 3F2  plan-5  H17  0.020
 3F2  plan-5  H18  0.020
 3F2  plan-6  CBM  0.020
 3F2  plan-6  CBN  0.020
 3F2  plan-6  CAP  0.020
 3F2  plan-6  CAL  0.020
 3F2  plan-6  CAO  0.020
 3F2  plan-6  CAK  0.020
 3F2  plan-6  CBJ  0.020
 3F2  plan-6  CBD  0.020
 3F2  plan-6  H19  0.020
 3F2  plan-6  H20  0.020
 3F2  plan-6  H21  0.020
 3F2  plan-6  H22  0.020
 3F2  plan-7  NBB  0.020
 3F2  plan-7  CBH  0.020
 3F2  plan-7  CAR  0.020
 3F2  plan-7  CAF  0.020
 3F2  plan-7  CAD  0.020
 3F2  plan-7  CAH  0.020
 3F2  plan-7  CBL  0.020
 3F2  plan-7  CBF  0.020
 3F2  plan-7  H24  0.020
 3F2  plan-7  H25  0.020
 3F2  plan-7  H26  0.020
 3F2  plan-7  H27  0.020
 3F2  plan-8  CBG  0.020
 3F2  plan-8  NBA  0.020
 3F2  plan-8  CBC  0.020
 3F2  plan-8  OAA  0.020
 3F2  plan-8  CBI  0.020
 3F2  plan-8  H14  0.020

