# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 21:41:55 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3
#
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
 8ON  8ON  1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone  ligand  65  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8ON
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
 8ON  C4   C  CR66  0   0.275    2.6057  -3.3256  -0.0178
 8ON  C5   C  CR66  0  -0.055    3.6589  -2.3846   0.0034
 8ON  C6   C  CR6   0   0.538    3.2631  -1.0071  -0.0115
 8ON  N1   N  N     0  -0.516    1.9871  -0.6687  -0.0438
 8ON  N3   N  N     0  -0.508    1.3042  -2.9369  -0.0494
 8ON  CAM  C  CH2   0  -0.303   -4.7770   1.2834   0.3789
 8ON  CAN  C  CH2   0  -0.311   -6.0410   1.8547  -0.2376
 8ON  NAE  N  NT    0  -0.445   -7.0919   0.8586  -0.2531
 8ON  CAY  C  C     0   0.517   -8.2702   1.0555   0.3803
 8ON  OBI  O  O     0  -0.506   -8.5190   2.0965   0.9758
 8ON  CAL  C  CH3   0  -0.807   -9.2836  -0.0644   0.3247
 8ON  CAZ  C  CH2   0  -0.314   -6.6917  -0.3471  -0.9441
 8ON  CBD  C  CH2   0  -0.299   -5.4248  -0.9315  -0.3398
 8ON  NAD  N  NT    0  -0.525   -4.3693   0.0599  -0.2968
 8ON  CAJ  C  CR6   0   0.384   -3.0545  -0.3624  -0.1919
 8ON  CBE  C  CR16  0  -0.325   -1.9934   0.5601  -0.2190
 8ON  CBA  C  CR16  0  -0.276   -0.6786   0.1440  -0.1702
 8ON  CBB  C  CR16  0  -0.348   -2.7103  -1.7209  -0.0944
 8ON  CBC  C  CR16  0  -0.276   -1.3881  -2.1258  -0.0575
 8ON  CAO  C  CR6   0  -0.045   -0.3403  -1.2089  -0.0949
 8ON  C2   C  CR6   0   0.360    1.0673  -1.6485  -0.0587
 8ON  CAX  C  CR16  0  -0.428    2.9021  -4.6966  -0.0034
 8ON  CBG  C  CR6   0   0.340    4.2133  -5.1464   0.0282
 8ON  NAC  N  NH2   0  -0.859    4.5151  -6.4783  -0.0093
 8ON  CBH  C  CR16  0  -0.324    5.2623  -4.1911   0.0522
 8ON  CAK  C  CR16  0  -0.303    4.9844  -2.8522   0.0416
 8ON  NAF  N  NH1   0  -0.684    4.1658  -0.0189   0.0130
 8ON  CAR  C  CH2   0  -0.228    3.8104   1.3831  -0.0217
 8ON  CAG  C  CH2   0  -0.565    5.0532   2.2407   0.1948
 8ON  CAW  C  CR6   0   0.125    4.7066   3.7024   0.1531
 8ON  CAV  C  CR16  0  -0.306    4.7070   4.4001  -1.0527
 8ON  CAU  C  CR16  0  -0.239    4.3459   5.7400  -1.0988
 8ON  CAQ  C  CR16  0  -0.271    3.9776   6.4032   0.0647
 8ON  CAT  C  CR16  0  -0.240    3.9737   5.7176   1.2726
 8ON  CBF  C  CR16  0  -0.305    4.3350   4.3775   1.3134
 8ON  H1   H  HCH2  0   0.266   -3.9987   2.0380   0.3046
 8ON  H2   H  HCH2  0   0.231   -4.9470   1.0937   1.4480
 8ON  H3   H  HCH2  0   0.270   -6.3625   2.7236   0.3298
 8ON  H4   H  HCH2  0   0.247   -5.8364   2.1779  -1.2633
 8ON  H5   H  HCH3  0   0.266   -8.9199  -0.9601   0.8307
 8ON  H6   H  HCH3  0   0.270  -10.1936   0.2596   0.8227
 8ON  H7   H  HCH3  0   0.266   -9.5322  -0.3461  -0.6985
 8ON  H8   H  HCH2  0   0.281   -7.4722  -1.1008  -0.9076
 8ON  H9   H  HCH2  0   0.250   -6.5128  -0.1127  -1.9982
 8ON  H10  H  HCH2  0   0.227   -5.6443  -1.3374   0.6588
 8ON  H11  H  HCH2  0   0.263   -5.1245  -1.7642  -0.9745
 8ON  H12  H  HCR6  0   0.261   -2.1864   1.6205  -0.3058
 8ON  H13  H  HCR6  0   0.255    0.1069   0.8867  -0.2030
 8ON  H14  H  HCR6  0   0.267   -3.4716  -2.4847  -0.0325
 8ON  H15  H  HCR6  0   0.246   -1.1689  -3.1827   0.0159
 8ON  H16  H  HCR6  0   0.252    2.0796  -5.4019  -0.0182
 8ON  H17  H  HNH2  0   0.387    3.7867  -7.1224   0.2513
 8ON  H18  H  HNH2  0   0.387    5.4247  -6.7548   0.3208
 8ON  H19  H  HCR6  0   0.266    6.2908  -4.5295   0.0805
 8ON  H20  H  HCR6  0   0.252    5.8187  -2.1622   0.0655
 8ON  H21  H  HNH1  0   0.410    5.1444  -0.2476  -0.0190
 8ON  H22  H  HCH2  0   0.236    3.3454   1.6396  -0.9785
 8ON  H23  H  HCH2  0   0.242    3.0722   1.5943   0.7547
 8ON  H24  H  HCH2  0   0.258    5.5012   1.9877   1.1590
 8ON  H25  H  HCH2  0   0.257    5.7935   2.0122  -0.5769
 8ON  H26  H  HCR6  0   0.248    4.9972   3.8918  -1.9650
 8ON  H27  H  HCR6  0   0.254    4.3541   6.2677  -2.0441
 8ON  H28  H  HCR6  0   0.255    3.6999   7.4488   0.0304
 8ON  H29  H  HCR6  0   0.254    3.6929   6.2271   2.1854
 8ON  H30  H  HCR6  0   0.248    4.3347   3.8496   2.2604

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
 8ON  NAC  CBG  single    1.366  0.020  1.366
 8ON  CBG  CAX  aromatic  1.387  0.020  1.387
 8ON  CBG  CBH  aromatic  1.419  0.020  1.419
 8ON  CAX  C4   aromatic  1.403  0.020  1.403
 8ON  CBH  CAK  aromatic  1.367  0.020  1.367
 8ON  C4   N3   aromatic  1.359  0.020  1.359
 8ON  C4   C5   aromatic  1.412  0.020  1.412
 8ON  N3   C2   aromatic  1.310  0.020  1.310
 8ON  CBC  CBB  aromatic  1.383  0.020  1.383
 8ON  CBC  CAO  aromatic  1.393  0.020  1.393
 8ON  CBB  CAJ  aromatic  1.405  0.020  1.405
 8ON  CBD  CAZ  single    1.521  0.020  1.521
 8ON  CBD  NAD  single    1.449  0.020  1.449
 8ON  CAK  C5   aromatic  1.406  0.020  1.406
 8ON  CAL  CAY  single    1.511  0.020  1.511
 8ON  C5   C6   aromatic  1.433  0.020  1.433
 8ON  C2   CAO  single    1.475  0.020  1.475
 8ON  C2   N1   aromatic  1.344  0.020  1.344
 8ON  CAO  CBA  aromatic  1.397  0.020  1.397
 8ON  CAZ  NAE  single    1.446  0.020  1.446
 8ON  CAJ  NAD  single    1.385  0.020  1.385
 8ON  CAJ  CBE  aromatic  1.406  0.020  1.406
 8ON  NAD  CAM  single    1.456  0.020  1.456
 8ON  CAY  NAE  single    1.352  0.020  1.352
 8ON  CAY  OBI  double    1.225  0.020  1.225
 8ON  NAE  CAN  single    1.448  0.020  1.448
 8ON  C6   N1   aromatic  1.320  0.020  1.320
 8ON  C6   NAF  single    1.339  0.020  1.339
 8ON  CBA  CBE  aromatic  1.380  0.020  1.380
 8ON  CAM  CAN  single    1.518  0.020  1.518
 8ON  NAF  CAR  single    1.447  0.020  1.447
 8ON  CAR  CAG  single    1.525  0.020  1.525
 8ON  CAG  CAW  single    1.503  0.020  1.503
 8ON  CAW  CBF  aromatic  1.393  0.020  1.393
 8ON  CAW  CAV  aromatic  1.393  0.020  1.393
 8ON  CBF  CAT  aromatic  1.389  0.020  1.389
 8ON  CAV  CAU  aromatic  1.389  0.020  1.389
 8ON  CAT  CAQ  aromatic  1.389  0.020  1.389
 8ON  CAU  CAQ  aromatic  1.389  0.020  1.389
 8ON  CAM  H1   single    0.970  0.020  1.090
 8ON  CAM  H2   single    0.970  0.020  1.090
 8ON  CAN  H3   single    0.970  0.020  1.090
 8ON  CAN  H4   single    0.970  0.020  1.090
 8ON  CAL  H5   single    0.970  0.020  1.090
 8ON  CAL  H6   single    0.970  0.020  1.090
 8ON  CAL  H7   single    0.970  0.020  1.090
 8ON  CAZ  H8   single    0.970  0.020  1.090
 8ON  CAZ  H9   single    0.970  0.020  1.090
 8ON  CBD  H10  single    0.970  0.020  1.090
 8ON  CBD  H11  single    0.970  0.020  1.090
 8ON  CBE  H12  single    0.930  0.020  1.080
 8ON  CBA  H13  single    0.930  0.020  1.080
 8ON  CBB  H14  single    0.930  0.020  1.080
 8ON  CBC  H15  single    0.930  0.020  1.080
 8ON  CAX  H16  single    0.930  0.020  1.080
 8ON  NAC  H17  single    0.890  0.020  1.040
 8ON  NAC  H18  single    0.890  0.020  1.040
 8ON  CBH  H19  single    0.930  0.020  1.080
 8ON  CAK  H20  single    0.930  0.020  1.080
 8ON  NAF  H21  single    0.860  0.020  1.020
 8ON  CAR  H22  single    0.970  0.020  1.090
 8ON  CAR  H23  single    0.970  0.020  1.090
 8ON  CAG  H24  single    0.970  0.020  1.090
 8ON  CAG  H25  single    0.970  0.020  1.090
 8ON  CAV  H26  single    0.930  0.020  1.080
 8ON  CAU  H27  single    0.930  0.020  1.080
 8ON  CAQ  H28  single    0.930  0.020  1.080
 8ON  CAT  H29  single    0.930  0.020  1.080
 8ON  CBF  H30  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
 8ON  CAX  C4   N3   118.83  3.000
 8ON  N3   C4   C5   121.60  3.000
 8ON  CAX  C4   C5   119.57  3.000
 8ON  CAK  C5   C6   125.47  3.000
 8ON  C6   C5   C4   115.73  3.000
 8ON  CAK  C5   C4   118.80  3.000
 8ON  NAF  C6   N1   117.57  3.000
 8ON  NAF  C6   C5   121.54  3.000
 8ON  N1   C6   C5   120.89  3.000
 8ON  C2   N1   C6   118.34  3.000
 8ON  C2   N3   C4   117.05  3.000
 8ON  H2   CAM  H1   107.28  3.000
 8ON  H2   CAM  NAD  110.47  3.000
 8ON  H1   CAM  NAD  110.56  3.000
 8ON  H2   CAM  CAN  109.35  3.000
 8ON  H1   CAM  CAN  107.90  3.000
 8ON  NAD  CAM  CAN  111.16  3.000
 8ON  H4   CAN  H3   107.97  3.000
 8ON  H4   CAN  NAE  109.19  3.000
 8ON  H3   CAN  NAE  109.93  3.000
 8ON  H4   CAN  CAM  109.64  3.000
 8ON  H3   CAN  CAM  109.60  3.000
 8ON  NAE  CAN  CAM  110.47  3.000
 8ON  CAZ  NAE  CAY  125.89  3.000
 8ON  CAY  NAE  CAN  121.82  3.000
 8ON  CAZ  NAE  CAN  112.20  3.000
 8ON  CAL  CAY  OBI  120.77  3.000
 8ON  OBI  CAY  NAE  121.90  3.000
 8ON  CAL  CAY  NAE  117.34  3.000
 8ON  H7   CAL  H6   108.43  3.000
 8ON  H7   CAL  H5   107.41  3.000
 8ON  H6   CAL  H5   108.14  3.000
 8ON  H7   CAL  CAY  112.27  3.000
 8ON  H6   CAL  CAY  108.88  3.000
 8ON  H5   CAL  CAY  111.58  3.000
 8ON  H9   CAZ  H8   107.38  3.000
 8ON  H9   CAZ  CBD  109.20  3.000
 8ON  H8   CAZ  CBD  108.59  3.000
 8ON  H9   CAZ  NAE  109.07  3.000
 8ON  H8   CAZ  NAE  111.33  3.000
 8ON  CBD  CAZ  NAE  111.17  3.000
 8ON  H11  CBD  H10  107.58  3.000
 8ON  H11  CBD  NAD  109.85  3.000
 8ON  H10  CBD  NAD  111.77  3.000
 8ON  H11  CBD  CAZ  106.97  3.000
 8ON  H10  CBD  CAZ  109.65  3.000
 8ON  NAD  CBD  CAZ  110.84  3.000
 8ON  CAJ  NAD  CBD  119.03  3.000
 8ON  CAJ  NAD  CAM  119.14  3.000
 8ON  CBD  NAD  CAM  112.64  3.000
 8ON  CBB  CAJ  CBE  116.80  3.000
 8ON  CBE  CAJ  NAD  120.99  3.000
 8ON  CBB  CAJ  NAD  122.19  3.000
 8ON  H12  CBE  CBA  117.95  3.000
 8ON  H12  CBE  CAJ  120.68  3.000
 8ON  CBA  CBE  CAJ  121.36  3.000
 8ON  H13  CBA  CAO  119.40  3.000
 8ON  H13  CBA  CBE  118.94  3.000
 8ON  CAO  CBA  CBE  121.66  3.000
 8ON  H14  CBB  CBC  117.72  3.000
 8ON  H14  CBB  CAJ  121.00  3.000
 8ON  CBC  CBB  CAJ  121.27  3.000
 8ON  H15  CBC  CAO  119.50  3.000
 8ON  H15  CBC  CBB  118.78  3.000
 8ON  CAO  CBC  CBB  121.72  3.000
 8ON  C2   CAO  CBC  121.40  3.000
 8ON  C2   CAO  CBA  121.41  3.000
 8ON  CBC  CAO  CBA  117.19  3.000
 8ON  CAO  C2   N3   117.76  3.000
 8ON  CAO  C2   N1   115.85  3.000
 8ON  N3   C2   N1   126.38  3.000
 8ON  H16  CAX  CBG  120.46  3.000
 8ON  H16  CAX  C4   118.41  3.000
 8ON  CBG  CAX  C4   121.14  3.000
 8ON  CBH  CBG  NAC  119.57  3.000
 8ON  CBH  CBG  CAX  118.76  3.000
 8ON  NAC  CBG  CAX  121.64  3.000
 8ON  H18  NAC  H17  113.16  3.000
 8ON  H18  NAC  CBG  117.29  3.000
 8ON  H17  NAC  CBG  117.18  3.000
 8ON  H19  CBH  CAK  119.94  3.000
 8ON  H19  CBH  CBG  119.48  3.000
 8ON  CAK  CBH  CBG  120.58  3.000
 8ON  H20  CAK  CBH  117.85  3.000
 8ON  H20  CAK  C5   121.00  3.000
 8ON  CBH  CAK  C5   121.16  3.000
 8ON  H21  NAF  CAR  117.30  3.000
 8ON  H21  NAF  C6   119.20  3.000
 8ON  CAR  NAF  C6   123.32  3.000
 8ON  H23  CAR  H22  106.80  3.000
 8ON  H23  CAR  CAG  109.94  3.000
 8ON  H22  CAR  CAG  109.79  3.000
 8ON  H23  CAR  NAF  109.66  3.000
 8ON  H22  CAR  NAF  110.64  3.000
 8ON  CAG  CAR  NAF  109.96  3.000
 8ON  H25  CAG  H24  107.26  3.000
 8ON  H25  CAG  CAW  109.86  3.000
 8ON  H24  CAG  CAW  110.13  3.000
 8ON  H25  CAG  CAR  109.50  3.000
 8ON  H24  CAG  CAR  109.21  3.000
 8ON  CAW  CAG  CAR  110.79  3.000
 8ON  CBF  CAW  CAV  118.58  3.000
 8ON  CAV  CAW  CAG  120.74  3.000
 8ON  CBF  CAW  CAG  120.65  3.000
 8ON  H26  CAV  CAU  119.62  3.000
 8ON  H26  CAV  CAW  119.59  3.000
 8ON  CAU  CAV  CAW  120.80  3.000
 8ON  H27  CAU  CAQ  120.05  3.000
 8ON  H27  CAU  CAV  119.82  3.000
 8ON  CAQ  CAU  CAV  120.13  3.000
 8ON  H28  CAQ  CAT  120.25  3.000
 8ON  H28  CAQ  CAU  120.18  3.000
 8ON  CAT  CAQ  CAU  119.57  3.000
 8ON  H29  CAT  CBF  119.80  3.000
 8ON  H29  CAT  CAQ  120.11  3.000
 8ON  CBF  CAT  CAQ  120.09  3.000
 8ON  H30  CBF  CAT  119.71  3.000
 8ON  H30  CBF  CAW  119.46  3.000
 8ON  CAT  CBF  CAW  120.84  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
 8ON  CONST_01  CBH  CBG  CAX  C4     0.00   0.0  0
 8ON  CONST_02  CAO  C2   N3   C4   180.00   0.0  0
 8ON  CONST_03  N1   C2   N3   C4     0.00   0.0  0
 8ON  CONST_04  CBH  CAK  C5   C4     0.00   0.0  0
 8ON  CONST_05  N1   C6   C5   C4     0.00   0.0  0
 8ON  CONST_06  CBG  CAX  C4   C5     0.00   0.0  0
 8ON  CONST_07  C2   N3   C4   C5     0.00   0.0  0
 8ON  CONST_08  CBG  CBH  CAK  C5     0.00   0.0  0
 8ON  CONST_09  C2   N1   C6   C5     0.00   0.0  0
 8ON  CONST_10  CAX  C4   C5   C6   180.00   0.0  0
 8ON  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 8ON  CONST_12  CBH  CAK  C5   C6   180.00   0.0  0
 8ON  CONST_13  N3   C2   N1   C6     0.00   0.0  0
 8ON  CONST_14  CAO  C2   N1   C6   180.00   0.0  0
 8ON  CONST_15  CBC  CAO  C2   N1   180.00   0.0  0
 8ON  CONST_16  CBA  CAO  C2   N1     0.00   0.0  0
 8ON  CONST_17  CAK  C5   C6   N1   180.00   0.0  0
 8ON  CONST_18  CBG  CAX  C4   N3   180.00   0.0  0
 8ON  CONST_19  CAK  C5   C4   N3   180.00   0.0  0
 8ON  CONST_20  CBC  CAO  C2   N3     0.00   0.0  0
 8ON  CONST_21  CBA  CAO  C2   N3   180.00   0.0  0
 8ON  CONST_22  CAO  CBC  CBB  CAJ    0.00   0.0  0
 8ON  CONST_23  CAO  CBA  CBE  CAJ    0.00   0.0  0
 8ON  CONST_24  CBC  CBB  CAJ  CBE    0.00   0.0  0
 8ON  CONST_25  CBC  CAO  CBA  CBE    0.00   0.0  0
 8ON  CONST_26  C2   CAO  CBA  CBE  180.00   0.0  0
 8ON  CONST_27  CBB  CBC  CAO  CBA    0.00   0.0  0
 8ON  CONST_28  CBB  CAJ  CBE  CBA    0.00   0.0  0
 8ON  CONST_29  C2   CAO  CBC  CBB  180.00   0.0  0
 8ON  CONST_30  CAX  C4   N3   C2   180.00   0.0  0
 8ON  CONST_31  CAK  CBH  CBG  CAX    0.00   0.0  0
 8ON  CONST_32  CAK  C5   C4   CAX    0.00   0.0  0
 8ON  CONST_33  CAQ  CAT  CBF  CAW    0.00   0.0  0
 8ON  CONST_34  CAQ  CAU  CAV  CAW    0.00   0.0  0
 8ON  CONST_35  CAT  CBF  CAW  CAV    0.00   0.0  0
 8ON  CONST_36  CAT  CAQ  CAU  CAV    0.00   0.0  0
 8ON  CONST_37  CBF  CAW  CAV  CAU    0.00   0.0  0
 8ON  CONST_38  CBF  CAT  CAQ  CAU    0.00   0.0  0
 8ON  CONST_39  CBC  CBB  CAJ  NAD  180.00   0.0  0
 8ON  CONST_40  CBA  CBE  CAJ  NAD  180.00   0.0  0
 8ON  CONST_41  NAC  CBG  CAX  C4   180.00   0.0  0
 8ON  CONST_42  NAF  C6   C5   C4   180.00   0.0  0
 8ON  CONST_43  NAF  C6   N1   C2   180.00   0.0  0
 8ON  CONST_44  CAK  CBH  CBG  NAC  180.00   0.0  0
 8ON  CONST_45  NAF  C6   C5   CAK    0.00   0.0  0
 8ON  CONST_46  CAT  CBF  CAW  CAG  180.00   0.0  0
 8ON  CONST_47  CAU  CAV  CAW  CAG  180.00   0.0  0
 8ON  CONST_48  H20  CAK  C5   C4   180.00   0.0  0
 8ON  CONST_49  H16  CAX  C4   C5   180.00   0.0  0
 8ON  CONST_50  H19  CBH  CAK  C5   180.00   0.0  0
 8ON  CONST_51  H14  CBB  CAJ  NAD    0.00   0.0  0
 8ON  CONST_52  H12  CBE  CAJ  NAD    0.00   0.0  0
 8ON  CONST_53  H15  CBC  CBB  CAJ  180.00   0.0  0
 8ON  CONST_54  H13  CBA  CBE  CAJ  180.00   0.0  0
 8ON  CONST_55  H29  CAT  CBF  CAW  180.00   0.0  0
 8ON  CONST_56  H27  CAU  CAV  CAW  180.00   0.0  0
 8ON  CONST_57  H30  CBF  CAW  CAV  180.00   0.0  0
 8ON  CONST_58  H28  CAQ  CAU  CAV  180.00   0.0  0
 8ON  CONST_59  H26  CAV  CAU  CAQ  180.00   0.0  0
 8ON  CONST_60  CAL  CAY  NAE  CAN  180.00   0.0  0
 8ON  CONST_61  OBI  CAY  NAE  CAN    0.00   0.0  0
 8ON  CONST_62  CAZ  NAE  CAY  OBI  180.00   0.0  0
 8ON  CONST_63  CAZ  NAE  CAY  CAL    0.00   0.0  0
 8ON  CONST_64  CAR  NAF  C6   C5   180.00   0.0  0
 8ON  CONST_65  CAR  NAF  C6   N1     0.00   0.0  0
 8ON  CONST_66  H21  NAF  C6   C5     0.00   0.0  0
 8ON  Var_01    CAZ  CBD  NAD  CAM   53.85  30.0  1
 8ON  Var_02    CBB  CAJ  NAD  CAM  142.91  30.0  2
 8ON  Var_03    CAZ  NAE  CAN  CAM  -56.22  30.0  1
 8ON  Var_04    CBD  CAZ  NAE  CAN   56.14  30.0  1
 8ON  Var_05    CBD  NAD  CAM  CAN  -54.48  30.0  1
 8ON  Var_06    NAD  CBD  CAZ  NAE  -54.05  30.0  1
 8ON  Var_07    NAD  CAM  CAN  NAE   54.60  30.0  1
 8ON  Var_08    CBF  CAW  CAG  CAR   89.46  30.0  2
 8ON  Var_09    CAG  CAR  NAF  C6   172.97  30.0  3
 8ON  Var_10    CAW  CAG  CAR  NAF  179.62  30.0  3
 8ON  Var_11    H5   CAL  CAY  NAE   64.04  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
 8ON  plan-1  NAD  0.020
 8ON  plan-1  CAJ  0.020
 8ON  plan-1  CBE  0.020
 8ON  plan-1  CBA  0.020
 8ON  plan-1  CBB  0.020
 8ON  plan-1  CBC  0.020
 8ON  plan-1  CAO  0.020
 8ON  plan-1  C2   0.020
 8ON  plan-1  H12  0.020
 8ON  plan-1  H13  0.020
 8ON  plan-1  H14  0.020
 8ON  plan-1  H15  0.020
 8ON  plan-2  CAG  0.020
 8ON  plan-2  CAW  0.020
 8ON  plan-2  CAV  0.020
 8ON  plan-2  CAU  0.020
 8ON  plan-2  CAQ  0.020
 8ON  plan-2  CAT  0.020
 8ON  plan-2  CBF  0.020
 8ON  plan-2  H26  0.020
 8ON  plan-2  H27  0.020
 8ON  plan-2  H28  0.020
 8ON  plan-2  H29  0.020
 8ON  plan-2  H30  0.020
 8ON  plan-3  C4   0.020
 8ON  plan-3  C5   0.020
 8ON  plan-3  C6   0.020
 8ON  plan-3  N1   0.020
 8ON  plan-3  N3   0.020
 8ON  plan-3  CAO  0.020
 8ON  plan-3  C2   0.020
 8ON  plan-3  CAX  0.020
 8ON  plan-3  CBG  0.020
 8ON  plan-3  NAC  0.020
 8ON  plan-3  CBH  0.020
 8ON  plan-3  CAK  0.020
 8ON  plan-3  NAF  0.020
 8ON  plan-3  H16  0.020
 8ON  plan-3  H19  0.020
 8ON  plan-3  H20  0.020
 8ON  plan-4  CBG  0.020
 8ON  plan-4  NAC  0.020
 8ON  plan-4  H17  0.020
 8ON  plan-4  H18  0.020
 8ON  plan-5  C6   0.020
 8ON  plan-5  NAF  0.020
 8ON  plan-5  CAR  0.020
 8ON  plan-5  H21  0.020
 8ON  plan-6  CAN  0.020
 8ON  plan-6  NAE  0.020
 8ON  plan-6  CAY  0.020
 8ON  plan-6  OBI  0.020
 8ON  plan-6  CAL  0.020
 8ON  plan-6  CAZ  0.020

