# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 02:17:09 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46
#
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
 ZZN  ZZN  2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one  ligand  60  38  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZZN
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
 ZZN  CAT   C  CH3   0  -0.736  -2.9295   1.6830  -2.6159
 ZZN  CAP   C  CR6   0   0.110  -3.5401   2.2864  -1.3869
 ZZN  CAQ   C  CR16  0  -0.321  -4.1098   3.5565  -1.4144
 ZZN  CAR   C  CR16  0  -0.224  -4.6833   4.1159  -0.2809
 ZZN  CAJ   C  CR16  0  -0.285  -4.6990   3.4117   0.9141
 ZZN  CAI   C  CR16  0  -0.232  -4.1361   2.1453   0.9656
 ZZN  CAH   C  CR6   0   0.213  -3.5637   1.6012  -0.1727
 ZZN  NAG   N  NR6   0  -0.647  -2.9709   0.2992  -0.0936
 ZZN  CAF   C  CR6   0   0.553  -3.7869  -0.7928  -0.4033
 ZZN  OAB   O  O     0  -0.437  -4.9462  -0.5938  -0.7044
 ZZN  CAE   C  CR66  0  -0.119  -3.1231  -2.0910  -0.3300
 ZZN  CAD   C  CR6   0   0.095  -3.8000  -3.2999  -0.6135
 ZZN  CAA   C  CH3   0  -0.715  -5.2488  -3.3817  -0.9988
 ZZN  CAC   C  CR16  0  -0.322  -3.0798  -4.4803  -0.5248
 ZZN  CAK   C  CR16  0  -0.222  -1.7315  -4.4968  -0.1678
 ZZN  CAL   C  CR16  0  -0.332  -1.0718  -3.3230   0.1096
 ZZN  CAM   C  CR66  0   0.259  -1.7622  -2.1100   0.0307
 ZZN  NAN   N  N     0  -0.446  -1.0557  -0.9669   0.3178
 ZZN  CAO   C  CR6   0   0.447  -1.6540   0.1576   0.2509
 ZZN  CAS   C  CH2   0  -0.399  -0.8858   1.4185   0.5797
 ZZN  NAV   N  NR5   0  -0.364   0.4941   1.1283   0.8068
 ZZN  NAU   N  N     0  -0.263   1.3492   1.0377  -0.2225
 ZZN  C6    C  CR56  0   0.598   1.0461   0.6814   1.9509
 ZZN  N1    N  N     0  -0.465   0.4587   0.6121   3.1453
 ZZN  C2    C  CR16  0   0.057   1.2820   0.1664   4.0730
 ZZN  N3    N  N     0  -0.475   2.5641  -0.1676   3.9494
 ZZN  C4    C  CR6   0   0.435   3.1479  -0.0776   2.7508
 ZZN  NBK   N  NH2   0  -0.814   4.4433  -0.3811   2.6650
 ZZN  C5    C  CR56  0  -0.247   2.3604   0.3273   1.6470
 ZZN  CBD   C  CR5   0   0.257   2.4782   0.5689   0.2486
 ZZN  CBC   C  CR6   0   0.070   3.6272   0.3616  -0.6397
 ZZN  CBB   C  CR16  0  -0.483   4.3392  -0.8336  -0.5768
 ZZN  CBJ   C  CR16  0  -0.479   3.9804   1.3479  -1.5557
 ZZN  CBI   C  CR6   0   0.559   5.0600   1.1021  -2.3808
 ZZN  F     F  F     0  -0.311   5.4193   2.0453  -3.2628
 ZZN  CBH   C  CR16  0  -0.497   5.7956  -0.0635  -2.3412
 ZZN  CBA   C  CR6   0   0.405   5.4235  -1.0455  -1.4257
 ZZN  OAZ   O  OH1   0  -0.622   6.1399  -2.1795  -1.4126
 ZZN  HAT1  H  HCH3  0   0.246  -1.8885   1.3916  -2.4624
 ZZN  HAT2  H  HCH3  0   0.259  -3.4700   0.7895  -2.9317
 ZZN  HAT3  H  HCH3  0   0.262  -2.9503   2.3906  -3.4426
 ZZN  HAQ   H  HCR6  0   0.260  -4.1057   4.1156  -2.3420
 ZZN  HAR   H  HCR6  0   0.264  -5.1192   5.1050  -0.3341
 ZZN  HAJ   H  HCR6  0   0.266  -5.1454   3.8414   1.8005
 ZZN  HAI   H  HCR6  0   0.270  -4.1375   1.5785   1.8883
 ZZN  HAA1  H  HCH3  0   0.249  -5.4630  -2.8344  -1.9157
 ZZN  HAA2  H  HCH3  0   0.242  -5.5259  -4.4227  -1.1577
 ZZN  HAA3  H  HCH3  0   0.248  -5.8992  -2.9750  -0.2257
 ZZN  HAC   H  HCR6  0   0.260  -3.5790  -5.4169  -0.7384
 ZZN  HAK   H  HCR6  0   0.268  -1.2061  -5.4410  -0.1075
 ZZN  HAL   H  HCR6  0   0.265  -0.0268  -3.3100   0.3890
 ZZN  HAS1  H  HCH2  0   0.314  -0.9616   2.1517  -0.2242
 ZZN  HAS2  H  HCH2  0   0.313  -1.2987   1.8874   1.4748
 ZZN  H2    H  HCR6  0   0.256   0.8703   0.0655   5.0717
 ZZN  HBK1  H  HNH2  0   0.407   4.9550  -0.5754   3.5098
 ZZN  HBK2  H  HNH2  0   0.416   4.9778  -0.1892   1.8356
 ZZN  HBB   H  HCR6  0   0.290   4.0267  -1.6169   0.1048
 ZZN  HBJ   H  HCR6  0   0.276   3.4419   2.2841  -1.6082
 ZZN  HBH   H  HCR6  0   0.292   6.6363  -0.2116  -3.0069
 ZZN  HAZ   H  HOH1  0   0.480   5.7907  -2.7947  -0.7576

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
 ZZN  CAT  CAP   single    1.499  0.020  1.499
 ZZN  CAP  CAQ   aromatic  1.392  0.020  1.392
 ZZN  CAP  CAH   aromatic  1.394  0.020  1.394
 ZZN  CAQ  CAR   aromatic  1.388  0.020  1.388
 ZZN  CAR  CAJ   aromatic  1.387  0.020  1.387
 ZZN  CAJ  CAI   aromatic  1.387  0.020  1.387
 ZZN  CAI  CAH   aromatic  1.385  0.020  1.385
 ZZN  CAH  NAG   single    1.433  0.020  1.433
 ZZN  NAG  CAF   single    1.398  0.020  1.398
 ZZN  NAG  CAO   single    1.369  0.020  1.369
 ZZN  CAF  OAB   double    1.214  0.020  1.214
 ZZN  CAF  CAE   single    1.460  0.020  1.460
 ZZN  CAE  CAD   aromatic  1.414  0.020  1.414
 ZZN  CAE  CAM   aromatic  1.408  0.020  1.408
 ZZN  CAD  CAA   single    1.501  0.020  1.501
 ZZN  CAD  CAC   aromatic  1.386  0.020  1.386
 ZZN  CAC  CAK   aromatic  1.395  0.020  1.395
 ZZN  CAK  CAL   aromatic  1.375  0.020  1.375
 ZZN  CAL  CAM   aromatic  1.398  0.020  1.398
 ZZN  CAM  NAN   single    1.374  0.020  1.374
 ZZN  NAN  CAO   double    1.276  0.020  1.276
 ZZN  CAO  CAS   single    1.513  0.020  1.513
 ZZN  CAS  NAV   single    1.428  0.020  1.428
 ZZN  NAV  NAU   aromatic  1.341  0.020  1.341
 ZZN  NAV  C6    aromatic  1.347  0.020  1.347
 ZZN  NAU  CBD   aromatic  1.310  0.020  1.310
 ZZN  C6   N1    aromatic  1.333  0.020  1.333
 ZZN  C6   C5    aromatic  1.395  0.020  1.395
 ZZN  N1   C2    aromatic  1.318  0.020  1.318
 ZZN  C2   N3    aromatic  1.331  0.020  1.331
 ZZN  N3   C4    aromatic  1.336  0.020  1.336
 ZZN  C4   NBK   single    1.333  0.020  1.333
 ZZN  C4   C5    aromatic  1.415  0.020  1.415
 ZZN  C5   CBD   aromatic  1.424  0.020  1.424
 ZZN  CBD  CBC   single    1.467  0.020  1.467
 ZZN  CBC  CBB   aromatic  1.393  0.020  1.393
 ZZN  CBC  CBJ   aromatic  1.392  0.020  1.392
 ZZN  CBB  CBA   aromatic  1.393  0.020  1.393
 ZZN  CBJ  CBI   aromatic  1.381  0.020  1.381
 ZZN  CBI  F     single    1.340  0.020  1.340
 ZZN  CBI  CBH   aromatic  1.379  0.020  1.379
 ZZN  CBH  CBA   aromatic  1.393  0.020  1.393
 ZZN  CBA  OAZ   single    1.341  0.020  1.341
 ZZN  CAT  HAT1  single    0.970  0.020  1.090
 ZZN  CAT  HAT2  single    0.970  0.020  1.090
 ZZN  CAT  HAT3  single    0.970  0.020  1.090
 ZZN  CAQ  HAQ   single    0.930  0.020  1.080
 ZZN  CAR  HAR   single    0.930  0.020  1.080
 ZZN  CAJ  HAJ   single    0.930  0.020  1.080
 ZZN  CAI  HAI   single    0.930  0.020  1.080
 ZZN  CAA  HAA1  single    0.970  0.020  1.090
 ZZN  CAA  HAA2  single    0.970  0.020  1.090
 ZZN  CAA  HAA3  single    0.970  0.020  1.090
 ZZN  CAC  HAC   single    0.930  0.020  1.080
 ZZN  CAK  HAK   single    0.930  0.020  1.080
 ZZN  CAL  HAL   single    0.930  0.020  1.080
 ZZN  CAS  HAS1  single    0.970  0.020  1.090
 ZZN  CAS  HAS2  single    0.970  0.020  1.090
 ZZN  C2   H2    single    0.930  0.020  1.080
 ZZN  NBK  HBK1  single    0.860  0.020  1.020
 ZZN  NBK  HBK2  single    0.860  0.020  1.020
 ZZN  CBB  HBB   single    0.930  0.020  1.080
 ZZN  CBJ  HBJ   single    0.930  0.020  1.080
 ZZN  CBH  HBH   single    0.930  0.020  1.080
 ZZN  OAZ  HAZ   single    0.850  0.020  0.980

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
 ZZN  HAT3  CAT  HAT2  107.64  3.000
 ZZN  HAT3  CAT  HAT1  107.37  3.000
 ZZN  HAT2  CAT  HAT1  107.12  3.000
 ZZN  HAT3  CAT  CAP   110.69  3.000
 ZZN  HAT2  CAT  CAP   111.42  3.000
 ZZN  HAT1  CAT  CAP   112.36  3.000
 ZZN  CAH   CAP  CAQ   117.29  3.000
 ZZN  CAH   CAP  CAT   121.54  3.000
 ZZN  CAQ   CAP  CAT   121.17  3.000
 ZZN  HAQ   CAQ  CAR   119.53  3.000
 ZZN  HAQ   CAQ  CAP   119.10  3.000
 ZZN  CAR   CAQ  CAP   121.37  3.000
 ZZN  HAR   CAR  CAJ   120.12  3.000
 ZZN  HAR   CAR  CAQ   119.65  3.000
 ZZN  CAJ   CAR  CAQ   120.23  3.000
 ZZN  HAJ   CAJ  CAI   119.99  3.000
 ZZN  HAJ   CAJ  CAR   120.60  3.000
 ZZN  CAI   CAJ  CAR   119.41  3.000
 ZZN  HAI   CAI  CAH   119.67  3.000
 ZZN  HAI   CAI  CAJ   120.61  3.000
 ZZN  CAH   CAI  CAJ   119.72  3.000
 ZZN  NAG   CAH  CAI   118.84  3.000
 ZZN  NAG   CAH  CAP   119.19  3.000
 ZZN  CAI   CAH  CAP   121.97  3.000
 ZZN  CAO   NAG  CAF   122.45  3.000
 ZZN  CAO   NAG  CAH   120.40  3.000
 ZZN  CAF   NAG  CAH   117.14  3.000
 ZZN  CAE   CAF  OAB   126.32  3.000
 ZZN  CAE   CAF  NAG   114.72  3.000
 ZZN  OAB   CAF  NAG   118.96  3.000
 ZZN  CAM   CAE  CAD   120.16  3.000
 ZZN  CAM   CAE  CAF   117.67  3.000
 ZZN  CAD   CAE  CAF   122.17  3.000
 ZZN  CAC   CAD  CAA   118.14  3.000
 ZZN  CAC   CAD  CAE   117.81  3.000
 ZZN  CAA   CAD  CAE   124.05  3.000
 ZZN  HAA3  CAA  HAA2  107.98  3.000
 ZZN  HAA3  CAA  HAA1  107.01  3.000
 ZZN  HAA2  CAA  HAA1  107.91  3.000
 ZZN  HAA3  CAA  CAD   111.94  3.000
 ZZN  HAA2  CAA  CAD   109.57  3.000
 ZZN  HAA1  CAA  CAD   112.24  3.000
 ZZN  HAC   CAC  CAK   119.08  3.000
 ZZN  HAC   CAC  CAD   118.99  3.000
 ZZN  CAK   CAC  CAD   121.93  3.000
 ZZN  HAK   CAK  CAL   120.05  3.000
 ZZN  HAK   CAK  CAC   119.59  3.000
 ZZN  CAL   CAK  CAC   120.36  3.000
 ZZN  HAL   CAL  CAM   118.77  3.000
 ZZN  HAL   CAL  CAK   121.73  3.000
 ZZN  CAM   CAL  CAK   119.50  3.000
 ZZN  NAN   CAM  CAL   117.13  3.000
 ZZN  NAN   CAM  CAE   122.63  3.000
 ZZN  CAL   CAM  CAE   120.24  3.000
 ZZN  CAO   NAN  CAM   118.77  3.000
 ZZN  CAS   CAO  NAN   119.03  3.000
 ZZN  CAS   CAO  NAG   117.20  3.000
 ZZN  NAN   CAO  NAG   123.77  3.000
 ZZN  HAS2  CAS  HAS1  106.82  3.000
 ZZN  HAS2  CAS  NAV   108.80  3.000
 ZZN  HAS1  CAS  NAV   108.72  3.000
 ZZN  HAS2  CAS  CAO   110.13  3.000
 ZZN  HAS1  CAS  CAO   111.40  3.000
 ZZN  NAV   CAS  CAO   110.84  3.000
 ZZN  C6    NAV  NAU   111.61  3.000
 ZZN  C6    NAV  CAS   126.77  3.000
 ZZN  NAU   NAV  CAS   120.50  3.000
 ZZN  CBD   NAU  NAV   107.31  3.000
 ZZN  C5    C6   N1    126.68  3.000
 ZZN  C5    C6   NAV   106.58  3.000
 ZZN  N1    C6   NAV   126.73  3.000
 ZZN  C2    N1   C6    111.90  3.000
 ZZN  H2    C2   N3    115.33  3.000
 ZZN  H2    C2   N1    116.25  3.000
 ZZN  N3    C2   N1    128.42  3.000
 ZZN  C4    N3   C2    119.16  3.000
 ZZN  C5    C4   NBK   123.75  3.000
 ZZN  C5    C4   N3    118.42  3.000
 ZZN  NBK   C4   N3    117.83  3.000
 ZZN  HBK2  NBK  HBK1  117.32  3.000
 ZZN  HBK2  NBK  C4    121.75  3.000
 ZZN  HBK1  NBK  C4    118.94  3.000
 ZZN  CBD   C5   C4    140.22  3.000
 ZZN  CBD   C5   C6    104.41  3.000
 ZZN  C4    C5   C6    115.28  3.000
 ZZN  CBC   CBD  C5    129.45  3.000
 ZZN  CBC   CBD  NAU   120.51  3.000
 ZZN  C5    CBD  NAU   110.04  3.000
 ZZN  CBJ   CBC  CBB   120.54  3.000
 ZZN  CBJ   CBC  CBD   119.82  3.000
 ZZN  CBB   CBC  CBD   119.63  3.000
 ZZN  HBB   CBB  CBA   119.83  3.000
 ZZN  HBB   CBB  CBC   120.06  3.000
 ZZN  CBA   CBB  CBC   120.06  3.000
 ZZN  HBJ   CBJ  CBI   120.97  3.000
 ZZN  HBJ   CBJ  CBC   121.28  3.000
 ZZN  CBI   CBJ  CBC   117.75  3.000
 ZZN  CBH   CBI  F     118.08  3.000
 ZZN  CBH   CBI  CBJ   123.40  3.000
 ZZN  F     CBI  CBJ   118.52  3.000
 ZZN  HBH   CBH  CBA   121.01  3.000
 ZZN  HBH   CBH  CBI   120.82  3.000
 ZZN  CBA   CBH  CBI   118.18  3.000
 ZZN  OAZ   CBA  CBH   117.36  3.000
 ZZN  OAZ   CBA  CBB   122.56  3.000
 ZZN  CBH   CBA  CBB   120.07  3.000
 ZZN  HAZ   OAZ  CBA   110.65  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
 ZZN  CONST_01  CAJ   CAR  CAQ  CAP     0.00   0.0  0
 ZZN  CONST_02  CAJ   CAI  CAH  CAP     0.00   0.0  0
 ZZN  CONST_03  CAI   CAH  CAP  CAQ     0.00   0.0  0
 ZZN  CONST_04  CAI   CAJ  CAR  CAQ     0.00   0.0  0
 ZZN  CONST_05  CAH   CAP  CAQ  CAR     0.00   0.0  0
 ZZN  CONST_06  CAH   CAI  CAJ  CAR     0.00   0.0  0
 ZZN  CONST_07  CAK   CAC  CAD  CAE     0.00   0.0  0
 ZZN  CONST_08  CAK   CAL  CAM  CAE     0.00   0.0  0
 ZZN  CONST_09  CAL   CAM  CAE  CAD     0.00   0.0  0
 ZZN  CONST_10  CAL   CAK  CAC  CAD     0.00   0.0  0
 ZZN  CONST_11  CAM   CAE  CAD  CAC     0.00   0.0  0
 ZZN  CONST_12  CAM   CAL  CAK  CAC     0.00   0.0  0
 ZZN  CONST_13  C5    CBD  NAU  NAV     0.00   0.0  0
 ZZN  CONST_14  CBC   CBD  NAU  NAV   180.00   0.0  0
 ZZN  CONST_15  C2    N1   C6   NAV   180.00   0.0  0
 ZZN  CONST_16  C4    C5   C6   NAV   180.00   0.0  0
 ZZN  CONST_17  CBD   C5   C6   NAV     0.00   0.0  0
 ZZN  CONST_18  N1    C6   NAV  NAU   180.00   0.0  0
 ZZN  CONST_19  C5    C6   NAV  NAU     0.00   0.0  0
 ZZN  CONST_20  C6    C5   CBD  NAU     0.00   0.0  0
 ZZN  CONST_21  C4    C5   CBD  NAU   180.00   0.0  0
 ZZN  CONST_24  CBD   NAU  NAV  C6      0.00   0.0  0
 ZZN  CONST_25  N3    C2   N1   C6      0.00   0.0  0
 ZZN  CONST_26  N3    C4   C5   C6      0.00   0.0  0
 ZZN  CONST_27  CBC   CBD  C5   C6    180.00   0.0  0
 ZZN  CONST_28  C4    C5   C6   N1      0.00   0.0  0
 ZZN  CONST_29  CBD   C5   C6   N1    180.00   0.0  0
 ZZN  CONST_30  C4    N3   C2   N1      0.00   0.0  0
 ZZN  CONST_31  C5    C6   N1   C2      0.00   0.0  0
 ZZN  CONST_32  C5    C4   N3   C2      0.00   0.0  0
 ZZN  CONST_33  CBD   C5   C4   N3    180.00   0.0  0
 ZZN  CONST_34  CBC   CBD  C5   C4      0.00   0.0  0
 ZZN  CONST_37  CBA   CBB  CBC  CBD   180.00   0.0  0
 ZZN  CONST_38  CBI   CBJ  CBC  CBD   180.00   0.0  0
 ZZN  CONST_39  CBH   CBA  CBB  CBC     0.00   0.0  0
 ZZN  CONST_40  CBH   CBI  CBJ  CBC     0.00   0.0  0
 ZZN  CONST_41  CBI   CBJ  CBC  CBB     0.00   0.0  0
 ZZN  CONST_42  CBI   CBH  CBA  CBB     0.00   0.0  0
 ZZN  CONST_43  CBA   CBB  CBC  CBJ     0.00   0.0  0
 ZZN  CONST_44  CBA   CBH  CBI  CBJ     0.00   0.0  0
 ZZN  CONST_45  NAG   CAH  CAP  CAQ   180.00   0.0  0
 ZZN  CONST_46  NAG   CAH  CAI  CAJ   180.00   0.0  0
 ZZN  CONST_47  CAE   CAF  NAG  CAH   180.00   0.0  0
 ZZN  CONST_48  NAN   CAO  NAG  CAH   180.00   0.0  0
 ZZN  CONST_49  CAM   NAN  CAO  NAG     0.00   0.0  0
 ZZN  CONST_50  NAN   CAO  NAG  CAF     0.00   0.0  0
 ZZN  CONST_51  CAO   NAG  CAF  CAE     0.00   0.0  0
 ZZN  CONST_52  CAR   CAQ  CAP  CAT   180.00   0.0  0
 ZZN  CONST_53  CAI   CAH  CAP  CAT   180.00   0.0  0
 ZZN  CONST_54  NAG   CAH  CAP  CAT     0.00   0.0  0
 ZZN  CONST_55  CAA   CAD  CAE  CAF     0.00   0.0  0
 ZZN  CONST_56  CAM   CAE  CAD  CAA   180.00   0.0  0
 ZZN  CONST_57  CAK   CAC  CAD  CAA   180.00   0.0  0
 ZZN  CONST_58  CBD   NAU  NAV  CAS   180.00   0.0  0
 ZZN  CONST_59  N1    C6   NAV  CAS     0.00   0.0  0
 ZZN  CONST_60  C5    C6   NAV  CAS   180.00   0.0  0
 ZZN  CONST_61  NBK   C4   C5   C6    180.00   0.0  0
 ZZN  CONST_62  NBK   C4   N3   C2    180.00   0.0  0
 ZZN  CONST_63  CBD   C5   C4   NBK     0.00   0.0  0
 ZZN  CONST_64  OAZ   CBA  CBB  CBC   180.00   0.0  0
 ZZN  CONST_65  F     CBI  CBJ  CBC   180.00   0.0  0
 ZZN  CONST_66  OAZ   CBA  CBH  CBI   180.00   0.0  0
 ZZN  CONST_67  CBA   CBH  CBI  F     180.00   0.0  0
 ZZN  CONST_68  OAB   CAF  NAG  CAH     0.00   0.0  0
 ZZN  CONST_69  CAS   CAO  NAG  CAH     0.00   0.0  0
 ZZN  CONST_70  CAS   CAO  NAG  CAF   180.00   0.0  0
 ZZN  CONST_71  CAO   NAG  CAF  OAB   180.00   0.0  0
 ZZN  CONST_72  CAS   CAO  NAN  CAM   180.00   0.0  0
 ZZN  CONST_73  HAR   CAR  CAQ  CAP   180.00   0.0  0
 ZZN  CONST_74  HAI   CAI  CAH  CAP   180.00   0.0  0
 ZZN  CONST_75  HAJ   CAJ  CAR  CAQ   180.00   0.0  0
 ZZN  CONST_76  HAQ   CAQ  CAR  CAJ   180.00   0.0  0
 ZZN  CONST_77  HAC   CAC  CAD  CAE   180.00   0.0  0
 ZZN  CONST_78  HAL   CAL  CAM  CAE   180.00   0.0  0
 ZZN  CONST_79  HAK   CAK  CAC  CAD   180.00   0.0  0
 ZZN  CONST_80  H2    C2   N1   C6    180.00   0.0  0
 ZZN  CONST_81  HBB   CBB  CBC  CBD     0.00   0.0  0
 ZZN  CONST_82  HBJ   CBJ  CBC  CBD     0.00   0.0  0
 ZZN  CONST_83  HBH   CBH  CBA  CBB   180.00   0.0  0
 ZZN  CONST_84  HBK1  NBK  C4   N3      0.00   0.0  0
 ZZN  CONST_85  HBK2  NBK  C4   N3    180.00   0.0  0
 ZZN  Var_01    CAF   NAG  CAH  CAP   -88.40  30.0  2
 ZZN  Var_02    NAV   CAS  CAO  NAG  -175.03  30.0  3
 ZZN  Var_03    NAU   NAV  CAS  CAO    84.30  30.0  2
 ZZN  Var_04    HAT1  CAT  CAP  CAQ   123.74  30.0  2
 ZZN  Var_05    HAA1  CAA  CAD  CAE    60.42  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
 ZZN  plan-1  CAT   0.020
 ZZN  plan-1  CAP   0.020
 ZZN  plan-1  CAQ   0.020
 ZZN  plan-1  CAR   0.020
 ZZN  plan-1  CAJ   0.020
 ZZN  plan-1  CAI   0.020
 ZZN  plan-1  CAH   0.020
 ZZN  plan-1  NAG   0.020
 ZZN  plan-1  HAQ   0.020
 ZZN  plan-1  HAR   0.020
 ZZN  plan-1  HAJ   0.020
 ZZN  plan-1  HAI   0.020
 ZZN  plan-2  CBD   0.020
 ZZN  plan-2  CBC   0.020
 ZZN  plan-2  CBB   0.020
 ZZN  plan-2  CBJ   0.020
 ZZN  plan-2  CBI   0.020
 ZZN  plan-2  F     0.020
 ZZN  plan-2  CBH   0.020
 ZZN  plan-2  CBA   0.020
 ZZN  plan-2  OAZ   0.020
 ZZN  plan-2  HBB   0.020
 ZZN  plan-2  HBJ   0.020
 ZZN  plan-2  HBH   0.020
 ZZN  plan-3  CAS   0.020
 ZZN  plan-3  NAV   0.020
 ZZN  plan-3  NAU   0.020
 ZZN  plan-3  C6    0.020
 ZZN  plan-3  N1    0.020
 ZZN  plan-3  C2    0.020
 ZZN  plan-3  N3    0.020
 ZZN  plan-3  C4    0.020
 ZZN  plan-3  NBK   0.020
 ZZN  plan-3  C5    0.020
 ZZN  plan-3  CBD   0.020
 ZZN  plan-3  CBC   0.020
 ZZN  plan-3  H2    0.020
 ZZN  plan-4  CAH   0.020
 ZZN  plan-4  NAG   0.020
 ZZN  plan-4  CAF   0.020
 ZZN  plan-4  OAB   0.020
 ZZN  plan-4  CAE   0.020
 ZZN  plan-4  CAD   0.020
 ZZN  plan-4  CAA   0.020
 ZZN  plan-4  CAC   0.020
 ZZN  plan-4  CAK   0.020
 ZZN  plan-4  CAL   0.020
 ZZN  plan-4  CAM   0.020
 ZZN  plan-4  NAN   0.020
 ZZN  plan-4  CAO   0.020
 ZZN  plan-4  CAS   0.020
 ZZN  plan-4  HAC   0.020
 ZZN  plan-4  HAK   0.020
 ZZN  plan-4  HAL   0.020
 ZZN  plan-5  C4    0.020
 ZZN  plan-5  NBK   0.020
 ZZN  plan-5  HBK1  0.020
 ZZN  plan-5  HBK2  0.020

