# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:51:16 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CNC(=NC1)c2ccc3cc([nH]c3c2)c4ccc(cc4)c5[nH]c6cc(ccc6c5)C7=NCCCN7
#
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
 3F6  3F6  2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]  ligand  64  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F6
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
 3F6  NAU  N  NH1   0  -0.672    9.6748  -0.1485  -0.0386
 3F6  CAQ  C  CH2   0  -0.263   10.9221  -0.8312  -0.3228
 3F6  CAM  C  CH2   0  -0.503   10.6292  -2.2103  -0.8872
 3F6  CAO  C  CH2   0  -0.316    9.6135  -2.9060   0.0084
 3F6  NAS  N  N     0  -0.467    8.4288  -2.1171   0.2709
 3F6  CAY  C  C     0   0.424    8.5269  -0.8426   0.1897
 3F6  CBA  C  CR6   0   0.012    7.3029  -0.0192   0.3777
 3F6  CAI  C  CR16  0  -0.355    6.0752  -0.5663   0.0392
 3F6  CAE  C  CR16  0  -0.314    7.3757   1.2892   0.9019
 3F6  CAG  C  CR16  0  -0.338    6.2462   2.0600   1.0822
 3F6  CBG  C  CR56  0   0.081    4.9987   1.5321   0.7301
 3F6  CAK  C  CR15  0  -0.454    3.6628   2.0199   0.7593
 3F6  CBI  C  CR56  0   0.375    4.9418   0.2155   0.2192
 3F6  NAW  N  NR15  0  -0.759    3.6320  -0.0678  -0.0329
 3F6  CBE  C  CR5   0   0.378    2.8536   1.0164   0.2822
 3F6  CBC  C  CR6   0   0.044    1.4054   0.9963   0.1238
 3F6  CAB  C  CR16  0  -0.302    0.6887   2.1947   0.0449
 3F6  CAD  C  CR16  0  -0.302   -0.6846   2.1932  -0.0899
 3F6  CAA  C  CR16  0  -0.294    0.6920  -0.2017   0.0568
 3F6  CAC  C  CR16  0  -0.294   -0.6842  -0.2031  -0.0885
 3F6  CBD  C  CR6   0   0.044   -1.3994   0.9934  -0.1613
 3F6  CBF  C  CR5   0   0.378   -2.8481   1.0106  -0.3162
 3F6  CAL  C  CR15  0  -0.454   -3.6602   2.0122  -0.7921
 3F6  NAX  N  NR15  0  -0.759   -3.6241  -0.0739   0.0041
 3F6  CBJ  C  CR56  0   0.375   -4.9354   0.2084  -0.2415
 3F6  CAJ  C  CR16  0  -0.355   -6.0676  -0.5733  -0.0536
 3F6  CBH  C  CR56  0   0.081   -4.9957   1.5238  -0.7548
 3F6  CAH  C  CR16  0  -0.338   -6.2454   2.0510  -1.1004
 3F6  CAF  C  CR16  0  -0.314   -7.3735   1.2805  -0.9113
 3F6  CBB  C  CR6   0   0.012   -7.2976  -0.0269  -0.3851
 3F6  CAZ  C  C     0   0.423   -8.5205  -0.8496  -0.1875
 3F6  NAT  N  N     0  -0.467   -8.4229  -2.1243  -0.2643
 3F6  CAP  C  CH2   0  -0.315   -9.6049  -2.9134   0.0096
 3F6  CAN  C  CH2   0  -0.503  -10.6176  -2.2134   0.9052
 3F6  CAR  C  CH2   0  -0.263  -10.9132  -0.8380   0.3335
 3F6  NAV  N  NH1   0  -0.672   -9.6675  -0.1546   0.0438
 3F6  H1   H  HNH1  0   0.393    9.5939   0.8064  -0.3424
 3F6  H2   H  HCH2  0   0.250   11.4920  -0.2277  -1.0288
 3F6  H3   H  HCH2  0   0.228   11.5269  -0.9168   0.5853
 3F6  H4   H  HCH2  0   0.232   10.2270  -2.1134  -1.8991
 3F6  H5   H  HCH2  0   0.242   11.5479  -2.7943  -0.9561
 3F6  H6   H  HCH2  0   0.224    9.3044  -3.8518  -0.4443
 3F6  H7   H  HCH2  0   0.217   10.0919  -3.1765   0.9580
 3F6  H8   H  HCR6  0   0.253    6.0156  -1.5713  -0.3574
 3F6  H9   H  HCR6  0   0.248    8.3344   1.6978   1.1951
 3F6  H10  H  HCR6  0   0.249    6.3277   3.0574   1.4958
 3F6  H11  H  HCR5  0   0.256    3.3346   2.9821   1.1191
 3F6  H12  H  HNR5  0   0.415    3.3040  -0.9100  -0.4764
 3F6  H13  H  HCR6  0   0.259    1.2132   3.1408   0.0852
 3F6  H14  H  HCR6  0   0.259   -1.2102   3.1384  -0.1353
 3F6  H15  H  HCR6  0   0.257    1.2031  -1.1535   0.1302
 3F6  H16  H  HCR6  0   0.257   -1.1936  -1.1561  -0.1563
 3F6  H17  H  HCR5  0   0.256   -3.3349   2.9741  -1.1553
 3F6  H18  H  HNR5  0   0.415   -3.2941  -0.9136   0.4508
 3F6  H19  H  HCR6  0   0.253   -6.0056  -1.5772   0.3455
 3F6  H20  H  HCR6  0   0.249   -6.3295   3.0476  -1.5153
 3F6  H21  H  HCR6  0   0.248   -8.3340   1.6888  -1.1986
 3F6  H22  H  HCH2  0   0.217  -10.0872  -3.1922  -0.9355
 3F6  H23  H  HCH2  0   0.224   -9.2914  -3.8554   0.4671
 3F6  H24  H  HCH2  0   0.242  -11.5356  -2.7975   0.9808
 3F6  H25  H  HCH2  0   0.232  -10.2116  -2.1107   1.9151
 3F6  H26  H  HCH2  0   0.228  -11.5183  -0.9300  -0.5739
 3F6  H27  H  HCH2  0   0.250  -11.4838  -0.2312   1.0359
 3F6  H28  H  HNH1  0   0.393   -9.5840   0.7989   0.3516

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
 3F6  CAM  CAO  single    1.522  0.020  1.522
 3F6  CAM  CAQ  single    1.519  0.020  1.519
 3F6  CAO  NAS  single    1.447  0.020  1.447
 3F6  CAQ  NAU  single    1.450  0.020  1.450
 3F6  NAS  CAY  double    1.281  0.020  1.281
 3F6  NAU  CAY  single    1.361  0.020  1.361
 3F6  CAY  CBA  single    1.487  0.020  1.487
 3F6  CBA  CAE  aromatic  1.411  0.020  1.411
 3F6  CBA  CAI  aromatic  1.386  0.020  1.386
 3F6  CAE  CAG  aromatic  1.379  0.020  1.379
 3F6  CAI  CBI  aromatic  1.389  0.020  1.389
 3F6  CAG  CBG  aromatic  1.400  0.020  1.400
 3F6  CBI  CBG  aromatic  1.413  0.020  1.413
 3F6  CBI  NAW  aromatic  1.364  0.020  1.364
 3F6  CBG  CAK  aromatic  1.423  0.020  1.423
 3F6  NAW  CBE  aromatic  1.371  0.020  1.371
 3F6  CAK  CBE  aromatic  1.375  0.020  1.375
 3F6  CBE  CBC  single    1.457  0.020  1.457
 3F6  CBC  CAB  aromatic  1.399  0.020  1.399
 3F6  CBC  CAA  aromatic  1.396  0.020  1.396
 3F6  CAB  CAD  aromatic  1.380  0.020  1.380
 3F6  CAA  CAC  aromatic  1.384  0.020  1.384
 3F6  CAD  CBD  aromatic  1.399  0.020  1.399
 3F6  CAC  CBD  aromatic  1.396  0.020  1.396
 3F6  CBD  CBF  single    1.457  0.020  1.457
 3F6  CBF  CAL  aromatic  1.374  0.020  1.374
 3F6  CBF  NAX  aromatic  1.371  0.020  1.371
 3F6  CAL  CBH  aromatic  1.422  0.020  1.422
 3F6  NAX  CBJ  aromatic  1.364  0.020  1.364
 3F6  CBH  CBJ  aromatic  1.413  0.020  1.413
 3F6  CBH  CAH  aromatic  1.400  0.020  1.400
 3F6  CBJ  CAJ  aromatic  1.389  0.020  1.389
 3F6  CAH  CAF  aromatic  1.379  0.020  1.379
 3F6  CAJ  CBB  aromatic  1.386  0.020  1.386
 3F6  CAF  CBB  aromatic  1.411  0.020  1.411
 3F6  CBB  CAZ  single    1.487  0.020  1.487
 3F6  CAZ  NAV  single    1.361  0.020  1.361
 3F6  CAZ  NAT  double    1.281  0.020  1.281
 3F6  NAV  CAR  single    1.450  0.020  1.450
 3F6  NAT  CAP  single    1.447  0.020  1.447
 3F6  CAR  CAN  single    1.519  0.020  1.519
 3F6  CAP  CAN  single    1.522  0.020  1.522
 3F6  NAU  H1   single    0.890  0.020  1.040
 3F6  CAQ  H2   single    0.970  0.020  1.090
 3F6  CAQ  H3   single    0.970  0.020  1.090
 3F6  CAM  H4   single    0.970  0.020  1.090
 3F6  CAM  H5   single    0.970  0.020  1.090
 3F6  CAO  H6   single    0.970  0.020  1.090
 3F6  CAO  H7   single    0.970  0.020  1.090
 3F6  CAI  H8   single    0.930  0.020  1.080
 3F6  CAE  H9   single    0.930  0.020  1.080
 3F6  CAG  H10  single    0.930  0.020  1.080
 3F6  CAK  H11  single    0.930  0.020  1.080
 3F6  NAW  H12  single    0.860  0.020  1.020
 3F6  CAB  H13  single    0.930  0.020  1.080
 3F6  CAD  H14  single    0.930  0.020  1.080
 3F6  CAA  H15  single    0.930  0.020  1.080
 3F6  CAC  H16  single    0.930  0.020  1.080
 3F6  CAL  H17  single    0.930  0.020  1.080
 3F6  NAX  H18  single    0.860  0.020  1.020
 3F6  CAJ  H19  single    0.930  0.020  1.080
 3F6  CAH  H20  single    0.930  0.020  1.080
 3F6  CAF  H21  single    0.930  0.020  1.080
 3F6  CAP  H22  single    0.970  0.020  1.090
 3F6  CAP  H23  single    0.970  0.020  1.090
 3F6  CAN  H24  single    0.970  0.020  1.090
 3F6  CAN  H25  single    0.970  0.020  1.090
 3F6  CAR  H26  single    0.970  0.020  1.090
 3F6  CAR  H27  single    0.970  0.020  1.090
 3F6  NAV  H28  single    0.890  0.020  1.040

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
 3F6  H1   NAU  CAY  117.86  3.000
 3F6  H1   NAU  CAQ  117.20  3.000
 3F6  CAY  NAU  CAQ  121.22  3.000
 3F6  H3   CAQ  H2   106.97  3.000
 3F6  H3   CAQ  CAM  110.12  3.000
 3F6  H2   CAQ  CAM  111.28  3.000
 3F6  H3   CAQ  NAU  110.46  3.000
 3F6  H2   CAQ  NAU  108.43  3.000
 3F6  CAM  CAQ  NAU  109.54  3.000
 3F6  H5   CAM  H4   107.39  3.000
 3F6  H5   CAM  CAO  110.76  3.000
 3F6  H4   CAM  CAO  109.85  3.000
 3F6  H5   CAM  CAQ  110.32  3.000
 3F6  H4   CAM  CAQ  109.54  3.000
 3F6  CAO  CAM  CAQ  108.97  3.000
 3F6  H7   CAO  H6   105.57  3.000
 3F6  H7   CAO  NAS  109.54  3.000
 3F6  H6   CAO  NAS  108.37  3.000
 3F6  H7   CAO  CAM  109.33  3.000
 3F6  H6   CAO  CAM  109.90  3.000
 3F6  NAS  CAO  CAM  113.81  3.000
 3F6  CAY  NAS  CAO  117.92  3.000
 3F6  CBA  CAY  NAS  118.68  3.000
 3F6  CBA  CAY  NAU  115.66  3.000
 3F6  NAS  CAY  NAU  125.65  3.000
 3F6  CAE  CBA  CAI  120.15  3.000
 3F6  CAI  CBA  CAY  118.66  3.000
 3F6  CAE  CBA  CAY  121.19  3.000
 3F6  H8   CAI  CBI  121.69  3.000
 3F6  H8   CAI  CBA  120.33  3.000
 3F6  CBI  CAI  CBA  117.98  3.000
 3F6  H9   CAE  CAG  118.61  3.000
 3F6  H9   CAE  CBA  119.74  3.000
 3F6  CAG  CAE  CBA  121.63  3.000
 3F6  H10  CAG  CBG  120.70  3.000
 3F6  H10  CAG  CAE  120.20  3.000
 3F6  CBG  CAG  CAE  119.09  3.000
 3F6  CBI  CBG  CAK  106.80  3.000
 3F6  CAK  CBG  CAG  134.63  3.000
 3F6  CBI  CBG  CAG  118.57  3.000
 3F6  H11  CAK  CBE  126.02  3.000
 3F6  H11  CAK  CBG  126.77  3.000
 3F6  CBE  CAK  CBG  107.18  3.000
 3F6  NAW  CBI  CBG  107.40  3.000
 3F6  NAW  CBI  CAI  130.02  3.000
 3F6  CBG  CBI  CAI  122.57  3.000
 3F6  H12  NAW  CBE  125.28  3.000
 3F6  H12  NAW  CBI  124.63  3.000
 3F6  CBE  NAW  CBI  109.78  3.000
 3F6  CBC  CBE  NAW  121.89  3.000
 3F6  CBC  CBE  CAK  129.27  3.000
 3F6  NAW  CBE  CAK  108.83  3.000
 3F6  CAA  CBC  CAB  118.09  3.000
 3F6  CAA  CBC  CBE  121.67  3.000
 3F6  CAB  CBC  CBE  120.24  3.000
 3F6  H13  CAB  CAD  119.13  3.000
 3F6  H13  CAB  CBC  119.90  3.000
 3F6  CAD  CAB  CBC  120.96  3.000
 3F6  H14  CAD  CBD  119.92  3.000
 3F6  H14  CAD  CAB  119.11  3.000
 3F6  CBD  CAD  CAB  120.97  3.000
 3F6  H15  CAA  CAC  118.40  3.000
 3F6  H15  CAA  CBC  120.66  3.000
 3F6  CAC  CAA  CBC  120.94  3.000
 3F6  H16  CAC  CBD  120.67  3.000
 3F6  H16  CAC  CAA  118.38  3.000
 3F6  CBD  CAC  CAA  120.95  3.000
 3F6  CBF  CBD  CAC  121.68  3.000
 3F6  CBF  CBD  CAD  120.23  3.000
 3F6  CAC  CBD  CAD  118.09  3.000
 3F6  NAX  CBF  CAL  108.83  3.000
 3F6  NAX  CBF  CBD  121.90  3.000
 3F6  CAL  CBF  CBD  129.26  3.000
 3F6  H17  CAL  CBH  126.75  3.000
 3F6  H17  CAL  CBF  126.04  3.000
 3F6  CBH  CAL  CBF  107.18  3.000
 3F6  H18  NAX  CBJ  124.60  3.000
 3F6  H18  NAX  CBF  125.29  3.000
 3F6  CBJ  NAX  CBF  109.77  3.000
 3F6  CBH  CBJ  CAJ  122.57  3.000
 3F6  CAJ  CBJ  NAX  130.03  3.000
 3F6  CBH  CBJ  NAX  107.41  3.000
 3F6  H19  CAJ  CBB  120.31  3.000
 3F6  H19  CAJ  CBJ  121.70  3.000
 3F6  CBB  CAJ  CBJ  117.99  3.000
 3F6  CAH  CBH  CBJ  118.58  3.000
 3F6  CAH  CBH  CAL  134.62  3.000
 3F6  CBJ  CBH  CAL  106.80  3.000
 3F6  H20  CAH  CAF  120.21  3.000
 3F6  H20  CAH  CBH  120.71  3.000
 3F6  CAF  CAH  CBH  119.08  3.000
 3F6  H21  CAF  CBB  119.74  3.000
 3F6  H21  CAF  CAH  118.60  3.000
 3F6  CBB  CAF  CAH  121.64  3.000
 3F6  CAZ  CBB  CAF  121.19  3.000
 3F6  CAZ  CBB  CAJ  118.68  3.000
 3F6  CAF  CBB  CAJ  120.13  3.000
 3F6  NAV  CAZ  NAT  125.64  3.000
 3F6  NAT  CAZ  CBB  118.68  3.000
 3F6  NAV  CAZ  CBB  115.67  3.000
 3F6  CAP  NAT  CAZ  117.97  3.000
 3F6  H23  CAP  H22  105.52  3.000
 3F6  H23  CAP  CAN  109.93  3.000
 3F6  H22  CAP  CAN  109.35  3.000
 3F6  H23  CAP  NAT  108.34  3.000
 3F6  H22  CAP  NAT  109.54  3.000
 3F6  CAN  CAP  NAT  113.83  3.000
 3F6  H25  CAN  H24  107.39  3.000
 3F6  H25  CAN  CAR  109.57  3.000
 3F6  H24  CAN  CAR  110.32  3.000
 3F6  H25  CAN  CAP  109.85  3.000
 3F6  H24  CAN  CAP  110.76  3.000
 3F6  CAR  CAN  CAP  108.93  3.000
 3F6  H27  CAR  H26  106.96  3.000
 3F6  H27  CAR  NAV  108.43  3.000
 3F6  H26  CAR  NAV  110.43  3.000
 3F6  H27  CAR  CAN  111.32  3.000
 3F6  H26  CAR  CAN  110.10  3.000
 3F6  NAV  CAR  CAN  109.56  3.000
 3F6  H28  NAV  CAR  117.20  3.000
 3F6  H28  NAV  CAZ  117.80  3.000
 3F6  CAR  NAV  CAZ  121.15  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
 3F6  CONST_01  CBG  CAG  CAE  CBA    0.00   0.0  0
 3F6  CONST_02  CBG  CBI  CAI  CBA    0.00   0.0  0
 3F6  CONST_03  NAW  CBI  CAI  CBA  180.00   0.0  0
 3F6  CONST_04  CAG  CAE  CBA  CAI    0.00   0.0  0
 3F6  CONST_05  CAG  CBG  CBI  CAI    0.00   0.0  0
 3F6  CONST_06  CAK  CBG  CBI  CAI  180.00   0.0  0
 3F6  CONST_07  CBE  NAW  CBI  CAI  180.00   0.0  0
 3F6  CONST_08  CBI  CAI  CBA  CAE    0.00   0.0  0
 3F6  CONST_09  CBI  CBG  CAG  CAE    0.00   0.0  0
 3F6  CONST_10  CAK  CBG  CAG  CAE  180.00   0.0  0
 3F6  CONST_11  NAW  CBI  CBG  CAG  180.00   0.0  0
 3F6  CONST_12  CBE  CAK  CBG  CAG  180.00   0.0  0
 3F6  CONST_13  CBE  NAW  CBI  CBG    0.00   0.0  0
 3F6  CONST_14  NAW  CBE  CAK  CBG    0.00   0.0  0
 3F6  CONST_15  CBC  CBE  CAK  CBG  180.00   0.0  0
 3F6  CONST_16  NAW  CBI  CBG  CAK    0.00   0.0  0
 3F6  CONST_17  CBI  NAW  CBE  CAK    0.00   0.0  0
 3F6  CONST_20  CBE  CAK  CBG  CBI    0.00   0.0  0
 3F6  CONST_21  CBC  CBE  NAW  CBI  180.00   0.0  0
 3F6  CONST_24  CAD  CAB  CBC  CBE  180.00   0.0  0
 3F6  CONST_25  CAC  CAA  CBC  CBE  180.00   0.0  0
 3F6  CONST_26  CBD  CAD  CAB  CBC    0.00   0.0  0
 3F6  CONST_27  CBD  CAC  CAA  CBC    0.00   0.0  0
 3F6  CONST_28  CAC  CAA  CBC  CAB    0.00   0.0  0
 3F6  CONST_29  CAC  CBD  CAD  CAB    0.00   0.0  0
 3F6  CONST_30  CBF  CBD  CAD  CAB  180.00   0.0  0
 3F6  CONST_31  CAA  CBC  CAB  CAD    0.00   0.0  0
 3F6  CONST_32  CAA  CAC  CBD  CAD    0.00   0.0  0
 3F6  CONST_35  CBF  CBD  CAC  CAA  180.00   0.0  0
 3F6  CONST_38  CBH  CAL  CBF  CBD  180.00   0.0  0
 3F6  CONST_39  CBJ  NAX  CBF  CBD  180.00   0.0  0
 3F6  CONST_40  CBJ  CBH  CAL  CBF    0.00   0.0  0
 3F6  CONST_41  CAH  CBH  CAL  CBF  180.00   0.0  0
 3F6  CONST_42  CBH  CBJ  NAX  CBF    0.00   0.0  0
 3F6  CONST_43  CAJ  CBJ  NAX  CBF  180.00   0.0  0
 3F6  CONST_44  CBJ  NAX  CBF  CAL    0.00   0.0  0
 3F6  CONST_45  NAX  CBJ  CBH  CAL    0.00   0.0  0
 3F6  CONST_46  CAJ  CBJ  CBH  CAL  180.00   0.0  0
 3F6  CONST_47  CAF  CAH  CBH  CAL  180.00   0.0  0
 3F6  CONST_48  CBH  CAL  CBF  NAX    0.00   0.0  0
 3F6  CONST_49  CAH  CBH  CBJ  NAX  180.00   0.0  0
 3F6  CONST_50  CBB  CAJ  CBJ  NAX  180.00   0.0  0
 3F6  CONST_51  CAF  CAH  CBH  CBJ    0.00   0.0  0
 3F6  CONST_52  CAF  CBB  CAJ  CBJ    0.00   0.0  0
 3F6  CONST_53  CAH  CBH  CBJ  CAJ    0.00   0.0  0
 3F6  CONST_54  CAH  CAF  CBB  CAJ    0.00   0.0  0
 3F6  CONST_55  CBB  CAJ  CBJ  CBH    0.00   0.0  0
 3F6  CONST_56  CBB  CAF  CAH  CBH    0.00   0.0  0
 3F6  CONST_57  CAG  CAE  CBA  CAY  180.00   0.0  0
 3F6  CONST_58  CBI  CAI  CBA  CAY  180.00   0.0  0
 3F6  CONST_59  CAZ  CBB  CAJ  CBJ  180.00   0.0  0
 3F6  CONST_60  CAZ  CBB  CAF  CAH  180.00   0.0  0
 3F6  CONST_61  CAO  NAS  CAY  NAU    0.00   0.0  0
 3F6  CONST_62  NAS  CAY  NAU  CAQ    0.00   0.0  0
 3F6  CONST_63  CBA  CAY  NAU  CAQ  180.00   0.0  0
 3F6  CONST_64  CBA  CAY  NAS  CAO  180.00   0.0  0
 3F6  CONST_65  CAR  NAV  CAZ  CBB  180.00   0.0  0
 3F6  CONST_66  CAP  NAT  CAZ  CBB  180.00   0.0  0
 3F6  CONST_67  CAR  NAV  CAZ  NAT    0.00   0.0  0
 3F6  CONST_68  NAV  CAZ  NAT  CAP    0.00   0.0  0
 3F6  CONST_69  H9   CAE  CBA  CAY    0.00   0.0  0
 3F6  CONST_70  H8   CAI  CBA  CAY    0.00   0.0  0
 3F6  CONST_71  H10  CAG  CAE  CBA  180.00   0.0  0
 3F6  CONST_72  H12  NAW  CBI  CAI    0.00   0.0  0
 3F6  CONST_73  H11  CAK  CBG  CAG    0.00   0.0  0
 3F6  CONST_74  H13  CAB  CBC  CBE    0.00   0.0  0
 3F6  CONST_75  H15  CAA  CBC  CBE    0.00   0.0  0
 3F6  CONST_76  H14  CAD  CAB  CBC  180.00   0.0  0
 3F6  CONST_77  H16  CAC  CAA  CBC  180.00   0.0  0
 3F6  CONST_78  H17  CAL  CBF  CBD    0.00   0.0  0
 3F6  CONST_79  H18  NAX  CBF  CBD    0.00   0.0  0
 3F6  CONST_80  H20  CAH  CBH  CAL    0.00   0.0  0
 3F6  CONST_81  H19  CAJ  CBJ  NAX    0.00   0.0  0
 3F6  CONST_82  H21  CAF  CBB  CAJ  180.00   0.0  0
 3F6  Var_01    CAO  CAM  CAQ  NAU  -49.17  30.0  1
 3F6  Var_02    CAE  CBA  CAY  NAU  -28.40  30.0  2
 3F6  Var_03    NAS  CAO  CAM  CAQ   51.75  30.0  1
 3F6  Var_04    CAY  NAU  CAQ  CAM   23.87  30.0  1
 3F6  Var_05    NAV  CAZ  CBB  CAJ  152.38  30.0  2
 3F6  Var_06    CAN  CAR  NAV  CAZ   24.15  30.0  1
 3F6  Var_07    CAN  CAP  NAT  CAZ  -24.86  30.0  1
 3F6  Var_08    CAR  CAN  CAP  NAT   51.63  30.0  1
 3F6  Var_09    NAV  CAR  CAN  CAP  -49.33  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
 3F6  plan-1  CBE  0.020
 3F6  plan-1  CBC  0.020
 3F6  plan-1  CAB  0.020
 3F6  plan-1  CAD  0.020
 3F6  plan-1  CAA  0.020
 3F6  plan-1  CAC  0.020
 3F6  plan-1  CBD  0.020
 3F6  plan-1  CBF  0.020
 3F6  plan-1  H13  0.020
 3F6  plan-1  H14  0.020
 3F6  plan-1  H15  0.020
 3F6  plan-1  H16  0.020
 3F6  plan-2  CAY  0.020
 3F6  plan-2  CBA  0.020
 3F6  plan-2  CAI  0.020
 3F6  plan-2  CAE  0.020
 3F6  plan-2  CAG  0.020
 3F6  plan-2  CBG  0.020
 3F6  plan-2  CAK  0.020
 3F6  plan-2  CBI  0.020
 3F6  plan-2  NAW  0.020
 3F6  plan-2  CBE  0.020
 3F6  plan-2  CBC  0.020
 3F6  plan-2  H8   0.020
 3F6  plan-2  H9   0.020
 3F6  plan-2  H10  0.020
 3F6  plan-2  H11  0.020
 3F6  plan-2  H12  0.020
 3F6  plan-3  CBD  0.020
 3F6  plan-3  CBF  0.020
 3F6  plan-3  CAL  0.020
 3F6  plan-3  NAX  0.020
 3F6  plan-3  CBJ  0.020
 3F6  plan-3  CAJ  0.020
 3F6  plan-3  CBH  0.020
 3F6  plan-3  CAH  0.020
 3F6  plan-3  CAF  0.020
 3F6  plan-3  CBB  0.020
 3F6  plan-3  CAZ  0.020
 3F6  plan-3  H17  0.020
 3F6  plan-3  H18  0.020
 3F6  plan-3  H19  0.020
 3F6  plan-3  H20  0.020
 3F6  plan-3  H21  0.020
 3F6  plan-4  NAU  0.020
 3F6  plan-4  CAQ  0.020
 3F6  plan-4  CAO  0.020
 3F6  plan-4  NAS  0.020
 3F6  plan-4  CAY  0.020
 3F6  plan-4  CBA  0.020
 3F6  plan-4  H1   0.020
 3F6  plan-5  CBB  0.020
 3F6  plan-5  CAZ  0.020
 3F6  plan-5  NAT  0.020
 3F6  plan-5  CAP  0.020
 3F6  plan-5  CAR  0.020
 3F6  plan-5  NAV  0.020
 3F6  plan-5  H28  0.020

