# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 03:06:27 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-{[4-amino-3-(3-fluoro-4-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(c5ccc(O)c(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
 ZZO  ZZO  2-{[4-amino-3-(3-fluoro-4-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 PERFECT
;

data_comp_ZZO
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
 ZZO  CAT   C  CH3   0  -0.736  -2.8765   1.1734  -2.8857
 ZZO  CAL   C  CR6   0   0.112  -3.5917   1.9443  -1.8174
 ZZO  CAM   C  CR16  0  -0.321  -4.2059   3.1618  -2.0973
 ZZO  CAE   C  CR16  0  -0.225  -4.8722   3.8783  -1.1127
 ZZO  CAD   C  CR16  0  -0.284  -4.9376   3.3883   0.1835
 ZZO  CAC   C  CR16  0  -0.233  -4.3325   2.1776   0.4857
 ZZO  CAK   C  CR6   0   0.213  -3.6682   1.4748  -0.5064
 ZZO  NAJ   N  NR6   0  -0.649  -3.0375   0.2333  -0.1699
 ZZO  CAI   C  CR6   0   0.553  -3.7909  -0.9310  -0.3479
 ZZO  OAB   O  O     0  -0.437  -4.9263  -0.8393  -0.7686
 ZZO  CAH   C  CR66  0  -0.120  -3.0990  -2.1668   0.0059
 ZZO  CAG   C  CR6   0   0.095  -3.7193  -3.4335  -0.0987
 ZZO  CAA   C  CH3   0  -0.714  -5.1261  -3.6428  -0.5794
 ZZO  CAF   C  CR16  0  -0.322  -2.9795  -4.5474   0.2647
 ZZO  CAN   C  CR16  0  -0.223  -1.6646  -4.4441   0.7185
 ZZO  CAO   C  CR16  0  -0.333  -1.0584  -3.2140   0.8173
 ZZO  CAP   C  CR66  0   0.259  -1.7713  -2.0649   0.4621
 ZZO  NAQ   N  N     0  -0.446  -1.1200  -0.8613   0.5819
 ZZO  CAR   C  CR6   0   0.450  -1.7446   0.2090   0.2791
 ZZO  CAS   C  CH2   0  -0.400  -1.0379   1.5363   0.4437
 ZZO  NAV   N  NR5   0  -0.364   0.3568   1.3403   0.6820
 ZZO  NAU   N  N     0  -0.267   1.1883   1.1087  -0.3472
 ZZO  C6    C  CR56  0   0.597   0.9531   1.0986   1.8643
 ZZO  N1    N  N     0  -0.465   0.4014   1.2020   3.0736
 ZZO  C2    C  CR16  0   0.056   1.2646   0.9343   4.0328
 ZZO  N3    N  N     0  -0.476   2.5541   0.6236   3.9228
 ZZO  C4    C  CR6   0   0.434   3.1007   0.5404   2.7064
 ZZO  NBG   N  NH2   0  -0.815   4.4029   0.2626   2.6267
 ZZO  C5    C  CR56  0  -0.251   2.2710   0.7419   1.5789
 ZZO  CAZ   C  CR5   0   0.261   2.3460   0.7578   0.1563
 ZZO  CBE   C  CR6   0   0.025   3.4810   0.4559  -0.7200
 ZZO  CBD   C  CR16  0  -0.488   4.2535  -0.6875  -0.5064
 ZZO  CBH   C  CR6   0   0.496   5.3068  -0.9664  -1.3459
 ZZO  F     F  F     0  -0.311   6.0433  -2.0679  -1.1421
 ZZO  CBI   C  CR6   0   0.203   5.6358  -0.1454  -2.4226
 ZZO  OBL   O  OH1   0  -0.616   6.6841  -0.4951  -3.1819
 ZZO  CBJ   C  CR16  0  -0.361   4.8526   0.9826  -2.6373
 ZZO  CBF   C  CR16  0  -0.283   3.7890   1.2784  -1.7988
 ZZO  HAT1  H  HCH3  0   0.244  -1.8595   0.9044  -2.5944
 ZZO  HAT2  H  HCH3  0   0.259  -3.3977   0.2443  -3.1225
 ZZO  HAT3  H  HCH3  0   0.262  -2.8101   1.7559  -3.8028
 ZZO  HAM   H  HCR6  0   0.259  -4.1604   3.5531  -3.1060
 ZZO  HAE   H  HCR6  0   0.264  -5.3388   4.8225  -1.3606
 ZZO  HAD   H  HCR6  0   0.266  -5.4562   3.9409   0.9551
 ZZO  HAC   H  HCR6  0   0.270  -4.3733   1.7783   1.4913
 ZZO  HAA1  H  HCH3  0   0.249  -5.2669  -3.2853  -1.5983
 ZZO  HAA2  H  HCH3  0   0.242  -5.3641  -4.7053  -0.5623
 ZZO  HAA3  H  HCH3  0   0.248  -5.8538  -3.1239   0.0426
 ZZO  HAF   H  HCR6  0   0.260  -3.4359  -5.5264   0.1906
 ZZO  HAN   H  HCR6  0   0.268  -1.1225  -5.3401   0.9912
 ZZO  HAO   H  HCR6  0   0.265  -0.0395  -3.1077   1.1650
 ZZO  HAS1  H  HCH2  0   0.311  -1.1546   2.1718  -0.4341
 ZZO  HAS2  H  HCH2  0   0.314  -1.4671   2.0802   1.2873
 ZZO  H2    H  HCR6  0   0.256   0.8836   0.9806   5.0476
 ZZO  HBG1  H  HNH2  0   0.406   4.9431   0.2091   3.4742
 ZZO  HBG2  H  HNH2  0   0.415   4.9094   0.3483   1.7630
 ZZO  HBD   H  HCR6  0   0.292   4.0240  -1.3821   0.2934
 ZZO  HBF   H  HCR6  0   0.264   3.2053   2.1705  -1.9817
 ZZO  HBL   H  HOH1  0   0.482   6.8224   0.1553  -3.8800
 ZZO  HBJ   H  HCR6  0   0.289   5.0820   1.6435  -3.4647

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
 ZZO  CAT  CAL   single    1.499  0.020  1.499
 ZZO  CAL  CAM   aromatic  1.392  0.020  1.392
 ZZO  CAL  CAK   aromatic  1.395  0.020  1.395
 ZZO  CAM  CAE   aromatic  1.388  0.020  1.388
 ZZO  CAE  CAD   aromatic  1.387  0.020  1.387
 ZZO  CAD  CAC   aromatic  1.387  0.020  1.387
 ZZO  CAC  CAK   aromatic  1.385  0.020  1.385
 ZZO  CAK  NAJ   single    1.433  0.020  1.433
 ZZO  NAJ  CAI   single    1.398  0.020  1.398
 ZZO  NAJ  CAR   single    1.369  0.020  1.369
 ZZO  CAI  OAB   double    1.214  0.020  1.214
 ZZO  CAI  CAH   single    1.460  0.020  1.460
 ZZO  CAH  CAG   aromatic  1.414  0.020  1.414
 ZZO  CAH  CAP   aromatic  1.408  0.020  1.408
 ZZO  CAG  CAA   single    1.501  0.020  1.501
 ZZO  CAG  CAF   aromatic  1.386  0.020  1.386
 ZZO  CAF  CAN   aromatic  1.395  0.020  1.395
 ZZO  CAN  CAO   aromatic  1.375  0.020  1.375
 ZZO  CAO  CAP   aromatic  1.398  0.020  1.398
 ZZO  CAP  NAQ   single    1.374  0.020  1.374
 ZZO  NAQ  CAR   double    1.276  0.020  1.276
 ZZO  CAR  CAS   single    1.513  0.020  1.513
 ZZO  CAS  NAV   single    1.428  0.020  1.428
 ZZO  NAV  NAU   aromatic  1.343  0.020  1.343
 ZZO  NAV  C6    aromatic  1.346  0.020  1.346
 ZZO  NAU  CAZ   aromatic  1.310  0.020  1.310
 ZZO  C6   N1    aromatic  1.333  0.020  1.333
 ZZO  C6   C5    aromatic  1.395  0.020  1.395
 ZZO  N1   C2    aromatic  1.318  0.020  1.318
 ZZO  C2   N3    aromatic  1.331  0.020  1.331
 ZZO  N3   C4    aromatic  1.336  0.020  1.336
 ZZO  C4   NBG   single    1.334  0.020  1.334
 ZZO  C4   C5    aromatic  1.414  0.020  1.414
 ZZO  C5   CAZ   aromatic  1.425  0.020  1.425
 ZZO  CAZ  CBE   single    1.465  0.020  1.465
 ZZO  CBE  CBD   aromatic  1.396  0.020  1.396
 ZZO  CBE  CBF   aromatic  1.391  0.020  1.391
 ZZO  CBD  CBH   aromatic  1.375  0.020  1.375
 ZZO  CBH  F     single    1.341  0.020  1.341
 ZZO  CBH  CBI   aromatic  1.393  0.020  1.393
 ZZO  CBI  OBL   single    1.341  0.020  1.341
 ZZO  CBI  CBJ   aromatic  1.390  0.020  1.390
 ZZO  CBJ  CBF   aromatic  1.386  0.020  1.386
 ZZO  CAT  HAT1  single    0.970  0.020  1.090
 ZZO  CAT  HAT2  single    0.970  0.020  1.090
 ZZO  CAT  HAT3  single    0.970  0.020  1.090
 ZZO  CAM  HAM   single    0.930  0.020  1.080
 ZZO  CAE  HAE   single    0.930  0.020  1.080
 ZZO  CAD  HAD   single    0.930  0.020  1.080
 ZZO  CAC  HAC   single    0.930  0.020  1.080
 ZZO  CAA  HAA1  single    0.970  0.020  1.090
 ZZO  CAA  HAA2  single    0.970  0.020  1.090
 ZZO  CAA  HAA3  single    0.970  0.020  1.090
 ZZO  CAF  HAF   single    0.930  0.020  1.080
 ZZO  CAN  HAN   single    0.930  0.020  1.080
 ZZO  CAO  HAO   single    0.930  0.020  1.080
 ZZO  CAS  HAS1  single    0.970  0.020  1.090
 ZZO  CAS  HAS2  single    0.970  0.020  1.090
 ZZO  C2   H2    single    0.930  0.020  1.080
 ZZO  NBG  HBG1  single    0.860  0.020  1.020
 ZZO  NBG  HBG2  single    0.860  0.020  1.020
 ZZO  CBD  HBD   single    0.930  0.020  1.080
 ZZO  CBF  HBF   single    0.930  0.020  1.080
 ZZO  OBL  HBL   single    0.850  0.020  0.980
 ZZO  CBJ  HBJ   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
 ZZO  HAT3  CAT  HAT2  107.58  3.000
 ZZO  HAT3  CAT  HAT1  107.45  3.000
 ZZO  HAT2  CAT  HAT1  107.05  3.000
 ZZO  HAT3  CAT  CAL   110.75  3.000
 ZZO  HAT2  CAT  CAL   111.38  3.000
 ZZO  HAT1  CAT  CAL   112.39  3.000
 ZZO  CAK   CAL  CAM   117.33  3.000
 ZZO  CAK   CAL  CAT   121.53  3.000
 ZZO  CAM   CAL  CAT   121.13  3.000
 ZZO  HAM   CAM  CAE   119.63  3.000
 ZZO  HAM   CAM  CAL   119.00  3.000
 ZZO  CAE   CAM  CAL   121.37  3.000
 ZZO  HAE   CAE  CAD   120.13  3.000
 ZZO  HAE   CAE  CAM   119.67  3.000
 ZZO  CAD   CAE  CAM   120.20  3.000
 ZZO  HAD   CAD  CAC   119.99  3.000
 ZZO  HAD   CAD  CAE   120.58  3.000
 ZZO  CAC   CAD  CAE   119.43  3.000
 ZZO  HAC   CAC  CAK   119.74  3.000
 ZZO  HAC   CAC  CAD   120.52  3.000
 ZZO  CAK   CAC  CAD   119.74  3.000
 ZZO  NAJ   CAK  CAC   118.85  3.000
 ZZO  NAJ   CAK  CAL   119.23  3.000
 ZZO  CAC   CAK  CAL   121.92  3.000
 ZZO  CAR   NAJ  CAI   122.40  3.000
 ZZO  CAR   NAJ  CAK   120.55  3.000
 ZZO  CAI   NAJ  CAK   117.03  3.000
 ZZO  CAH   CAI  OAB   126.23  3.000
 ZZO  CAH   CAI  NAJ   114.75  3.000
 ZZO  OAB   CAI  NAJ   119.02  3.000
 ZZO  CAP   CAH  CAG   120.17  3.000
 ZZO  CAP   CAH  CAI   117.67  3.000
 ZZO  CAG   CAH  CAI   122.16  3.000
 ZZO  CAF   CAG  CAA   118.18  3.000
 ZZO  CAF   CAG  CAH   117.80  3.000
 ZZO  CAA   CAG  CAH   124.03  3.000
 ZZO  HAA3  CAA  HAA2  108.05  3.000
 ZZO  HAA3  CAA  HAA1  106.95  3.000
 ZZO  HAA2  CAA  HAA1  107.87  3.000
 ZZO  HAA3  CAA  CAG   112.14  3.000
 ZZO  HAA2  CAA  CAG   109.62  3.000
 ZZO  HAA1  CAA  CAG   112.02  3.000
 ZZO  HAF   CAF  CAN   119.11  3.000
 ZZO  HAF   CAF  CAG   118.94  3.000
 ZZO  CAN   CAF  CAG   121.94  3.000
 ZZO  HAN   CAN  CAO   120.12  3.000
 ZZO  HAN   CAN  CAF   119.53  3.000
 ZZO  CAO   CAN  CAF   120.35  3.000
 ZZO  HAO   CAO  CAP   118.76  3.000
 ZZO  HAO   CAO  CAN   121.75  3.000
 ZZO  CAP   CAO  CAN   119.49  3.000
 ZZO  NAQ   CAP  CAO   117.14  3.000
 ZZO  NAQ   CAP  CAH   122.61  3.000
 ZZO  CAO   CAP  CAH   120.25  3.000
 ZZO  CAR   NAQ  CAP   118.83  3.000
 ZZO  CAS   CAR  NAQ   118.79  3.000
 ZZO  CAS   CAR  NAJ   117.47  3.000
 ZZO  NAQ   CAR  NAJ   123.73  3.000
 ZZO  HAS2  CAS  HAS1  106.85  3.000
 ZZO  HAS2  CAS  NAV   108.86  3.000
 ZZO  HAS1  CAS  NAV   108.59  3.000
 ZZO  HAS2  CAS  CAR   109.73  3.000
 ZZO  HAS1  CAS  CAR   111.96  3.000
 ZZO  NAV   CAS  CAR   110.73  3.000
 ZZO  C6    NAV  NAU   111.58  3.000
 ZZO  C6    NAV  CAS   127.14  3.000
 ZZO  NAU   NAV  CAS   120.01  3.000
 ZZO  CAZ   NAU  NAV   107.38  3.000
 ZZO  C5    C6   N1    126.61  3.000
 ZZO  C5    C6   NAV   106.55  3.000
 ZZO  N1    C6   NAV   126.83  3.000
 ZZO  C2    N1   C6    111.92  3.000
 ZZO  H2    C2   N3    115.31  3.000
 ZZO  H2    C2   N1    116.24  3.000
 ZZO  N3    C2   N1    128.45  3.000
 ZZO  C4    N3   C2    119.09  3.000
 ZZO  C5    C4   NBG   123.69  3.000
 ZZO  C5    C4   N3    118.48  3.000
 ZZO  NBG   C4   N3    117.82  3.000
 ZZO  HBG2  NBG  HBG1  117.24  3.000
 ZZO  HBG2  NBG  C4    121.71  3.000
 ZZO  HBG1  NBG  C4    119.00  3.000
 ZZO  CAZ   C5   C4    140.06  3.000
 ZZO  CAZ   C5   C6    104.55  3.000
 ZZO  C4    C5   C6    115.32  3.000
 ZZO  CBE   CAZ  C5    129.47  3.000
 ZZO  CBE   CAZ  NAU   120.65  3.000
 ZZO  C5    CAZ  NAU   109.89  3.000
 ZZO  CBF   CBE  CBD   118.70  3.000
 ZZO  CBF   CBE  CAZ   120.90  3.000
 ZZO  CBD   CBE  CAZ   120.38  3.000
 ZZO  HBD   CBD  CBH   118.85  3.000
 ZZO  HBD   CBD  CBE   121.37  3.000
 ZZO  CBH   CBD  CBE   119.75  3.000
 ZZO  CBI   CBH  F     118.15  3.000
 ZZO  CBI   CBH  CBD   122.21  3.000
 ZZO  F     CBH  CBD   119.64  3.000
 ZZO  CBJ   CBI  OBL   124.39  3.000
 ZZO  CBJ   CBI  CBH   117.67  3.000
 ZZO  OBL   CBI  CBH   117.94  3.000
 ZZO  HBL   OBL  CBI   110.25  3.000
 ZZO  HBJ   CBJ  CBF   119.61  3.000
 ZZO  HBJ   CBJ  CBI   119.58  3.000
 ZZO  CBF   CBJ  CBI   120.80  3.000
 ZZO  HBF   CBF  CBJ   119.19  3.000
 ZZO  HBF   CBF  CBE   119.95  3.000
 ZZO  CBJ   CBF  CBE   120.85  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
 ZZO  CONST_01  CAD   CAE  CAM  CAL     0.00   0.0  0
 ZZO  CONST_02  CAD   CAC  CAK  CAL     0.00   0.0  0
 ZZO  CONST_03  CAC   CAK  CAL  CAM     0.00   0.0  0
 ZZO  CONST_04  CAC   CAD  CAE  CAM     0.00   0.0  0
 ZZO  CONST_05  CAK   CAL  CAM  CAE     0.00   0.0  0
 ZZO  CONST_06  CAK   CAC  CAD  CAE     0.00   0.0  0
 ZZO  CONST_07  CAN   CAF  CAG  CAH     0.00   0.0  0
 ZZO  CONST_08  CAN   CAO  CAP  CAH     0.00   0.0  0
 ZZO  CONST_09  CAO   CAP  CAH  CAG     0.00   0.0  0
 ZZO  CONST_10  CAO   CAN  CAF  CAG     0.00   0.0  0
 ZZO  CONST_11  CAP   CAH  CAG  CAF     0.00   0.0  0
 ZZO  CONST_12  CAP   CAO  CAN  CAF     0.00   0.0  0
 ZZO  CONST_13  C5    CAZ  NAU  NAV     0.00   0.0  0
 ZZO  CONST_14  CBE   CAZ  NAU  NAV   180.00   0.0  0
 ZZO  CONST_15  C2    N1   C6   NAV   180.00   0.0  0
 ZZO  CONST_16  C4    C5   C6   NAV   180.00   0.0  0
 ZZO  CONST_17  CAZ   C5   C6   NAV     0.00   0.0  0
 ZZO  CONST_18  N1    C6   NAV  NAU   180.00   0.0  0
 ZZO  CONST_19  C5    C6   NAV  NAU     0.00   0.0  0
 ZZO  CONST_20  C6    C5   CAZ  NAU     0.00   0.0  0
 ZZO  CONST_21  C4    C5   CAZ  NAU   180.00   0.0  0
 ZZO  CONST_24  CAZ   NAU  NAV  C6      0.00   0.0  0
 ZZO  CONST_25  N3    C2   N1   C6      0.00   0.0  0
 ZZO  CONST_26  N3    C4   C5   C6      0.00   0.0  0
 ZZO  CONST_27  CBE   CAZ  C5   C6    180.00   0.0  0
 ZZO  CONST_28  C4    C5   C6   N1      0.00   0.0  0
 ZZO  CONST_29  CAZ   C5   C6   N1    180.00   0.0  0
 ZZO  CONST_30  C4    N3   C2   N1      0.00   0.0  0
 ZZO  CONST_31  C5    C6   N1   C2      0.00   0.0  0
 ZZO  CONST_32  C5    C4   N3   C2      0.00   0.0  0
 ZZO  CONST_33  CAZ   C5   C4   N3    180.00   0.0  0
 ZZO  CONST_34  CBE   CAZ  C5   C4      0.00   0.0  0
 ZZO  CONST_37  CBH   CBD  CBE  CAZ   180.00   0.0  0
 ZZO  CONST_38  CBJ   CBF  CBE  CAZ   180.00   0.0  0
 ZZO  CONST_39  CBI   CBH  CBD  CBE     0.00   0.0  0
 ZZO  CONST_40  CBI   CBJ  CBF  CBE     0.00   0.0  0
 ZZO  CONST_41  CBJ   CBF  CBE  CBD     0.00   0.0  0
 ZZO  CONST_42  CBJ   CBI  CBH  CBD     0.00   0.0  0
 ZZO  CONST_43  CBF   CBE  CBD  CBH     0.00   0.0  0
 ZZO  CONST_44  CBF   CBJ  CBI  CBH     0.00   0.0  0
 ZZO  CONST_45  NAJ   CAK  CAL  CAM   180.00   0.0  0
 ZZO  CONST_46  NAJ   CAK  CAC  CAD   180.00   0.0  0
 ZZO  CONST_47  CAH   CAI  NAJ  CAK   180.00   0.0  0
 ZZO  CONST_48  NAQ   CAR  NAJ  CAK   180.00   0.0  0
 ZZO  CONST_49  CAP   NAQ  CAR  NAJ     0.00   0.0  0
 ZZO  CONST_50  NAQ   CAR  NAJ  CAI     0.00   0.0  0
 ZZO  CONST_51  CAR   NAJ  CAI  CAH     0.00   0.0  0
 ZZO  CONST_52  CAE   CAM  CAL  CAT   180.00   0.0  0
 ZZO  CONST_53  CAC   CAK  CAL  CAT   180.00   0.0  0
 ZZO  CONST_54  NAJ   CAK  CAL  CAT     0.00   0.0  0
 ZZO  CONST_55  CAA   CAG  CAH  CAI     0.00   0.0  0
 ZZO  CONST_56  CAP   CAH  CAG  CAA   180.00   0.0  0
 ZZO  CONST_57  CAN   CAF  CAG  CAA   180.00   0.0  0
 ZZO  CONST_58  CAZ   NAU  NAV  CAS   180.00   0.0  0
 ZZO  CONST_59  N1    C6   NAV  CAS     0.00   0.0  0
 ZZO  CONST_60  C5    C6   NAV  CAS   180.00   0.0  0
 ZZO  CONST_61  NBG   C4   C5   C6    180.00   0.0  0
 ZZO  CONST_62  NBG   C4   N3   C2    180.00   0.0  0
 ZZO  CONST_63  CAZ   C5   C4   NBG     0.00   0.0  0
 ZZO  CONST_64  F     CBH  CBD  CBE   180.00   0.0  0
 ZZO  CONST_65  OBL   CBI  CBH  CBD   180.00   0.0  0
 ZZO  CONST_66  CBJ   CBI  CBH  F     180.00   0.0  0
 ZZO  CONST_67  CBF   CBJ  CBI  OBL   180.00   0.0  0
 ZZO  CONST_68  OAB   CAI  NAJ  CAK     0.00   0.0  0
 ZZO  CONST_69  CAS   CAR  NAJ  CAK     0.00   0.0  0
 ZZO  CONST_70  CAS   CAR  NAJ  CAI   180.00   0.0  0
 ZZO  CONST_71  CAR   NAJ  CAI  OAB   180.00   0.0  0
 ZZO  CONST_72  CAS   CAR  NAQ  CAP   180.00   0.0  0
 ZZO  CONST_73  HAE   CAE  CAM  CAL   180.00   0.0  0
 ZZO  CONST_74  HAC   CAC  CAK  CAL   180.00   0.0  0
 ZZO  CONST_75  HAD   CAD  CAE  CAM   180.00   0.0  0
 ZZO  CONST_76  HAM   CAM  CAE  CAD   180.00   0.0  0
 ZZO  CONST_77  HAF   CAF  CAG  CAH   180.00   0.0  0
 ZZO  CONST_78  HAO   CAO  CAP  CAH   180.00   0.0  0
 ZZO  CONST_79  HAN   CAN  CAF  CAG   180.00   0.0  0
 ZZO  CONST_80  H2    C2   N1   C6    180.00   0.0  0
 ZZO  CONST_81  HBD   CBD  CBE  CAZ     0.00   0.0  0
 ZZO  CONST_82  HBF   CBF  CBE  CAZ     0.00   0.0  0
 ZZO  CONST_83  HBJ   CBJ  CBF  CBE   180.00   0.0  0
 ZZO  CONST_84  HBG1  NBG  C4   N3      0.00   0.0  0
 ZZO  CONST_85  HBG2  NBG  C4   N3    180.00   0.0  0
 ZZO  Var_01    CAI   NAJ  CAK  CAL   -87.66  30.0  2
 ZZO  Var_02    NAV   CAS  CAR  NAJ  -169.58  30.0  3
 ZZO  Var_03    NAU   NAV  CAS  CAR    81.30  30.0  2
 ZZO  Var_04    HAT1  CAT  CAL  CAM   127.64  30.0  2
 ZZO  Var_05    HAA1  CAA  CAG  CAH    60.54  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
 ZZO  plan-1  CAT   0.020
 ZZO  plan-1  CAL   0.020
 ZZO  plan-1  CAM   0.020
 ZZO  plan-1  CAE   0.020
 ZZO  plan-1  CAD   0.020
 ZZO  plan-1  CAC   0.020
 ZZO  plan-1  CAK   0.020
 ZZO  plan-1  NAJ   0.020
 ZZO  plan-1  HAM   0.020
 ZZO  plan-1  HAE   0.020
 ZZO  plan-1  HAD   0.020
 ZZO  plan-1  HAC   0.020
 ZZO  plan-2  CAZ   0.020
 ZZO  plan-2  CBE   0.020
 ZZO  plan-2  CBD   0.020
 ZZO  plan-2  CBH   0.020
 ZZO  plan-2  F     0.020
 ZZO  plan-2  CBI   0.020
 ZZO  plan-2  OBL   0.020
 ZZO  plan-2  CBJ   0.020
 ZZO  plan-2  CBF   0.020
 ZZO  plan-2  HBD   0.020
 ZZO  plan-2  HBF   0.020
 ZZO  plan-2  HBJ   0.020
 ZZO  plan-3  CAS   0.020
 ZZO  plan-3  NAV   0.020
 ZZO  plan-3  NAU   0.020
 ZZO  plan-3  C6    0.020
 ZZO  plan-3  N1    0.020
 ZZO  plan-3  C2    0.020
 ZZO  plan-3  N3    0.020
 ZZO  plan-3  C4    0.020
 ZZO  plan-3  NBG   0.020
 ZZO  plan-3  C5    0.020
 ZZO  plan-3  CAZ   0.020
 ZZO  plan-3  CBE   0.020
 ZZO  plan-3  H2    0.020
 ZZO  plan-4  CAK   0.020
 ZZO  plan-4  NAJ   0.020
 ZZO  plan-4  CAI   0.020
 ZZO  plan-4  OAB   0.020
 ZZO  plan-4  CAH   0.020
 ZZO  plan-4  CAG   0.020
 ZZO  plan-4  CAA   0.020
 ZZO  plan-4  CAF   0.020
 ZZO  plan-4  CAN   0.020
 ZZO  plan-4  CAO   0.020
 ZZO  plan-4  CAP   0.020
 ZZO  plan-4  NAQ   0.020
 ZZO  plan-4  CAR   0.020
 ZZO  plan-4  CAS   0.020
 ZZO  plan-4  HAF   0.020
 ZZO  plan-4  HAN   0.020
 ZZO  plan-4  HAO   0.020
 ZZO  plan-5  C4    0.020
 ZZO  plan-5  NBG   0.020
 ZZO  plan-5  HBG1  0.020
 ZZO  plan-5  HBG2  0.020

