# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:47:25 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
#
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
 6ZQ  6ZQ  3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one  ligand  59  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6ZQ
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
 6ZQ  CL1  CL  CL    0  -0.094  -0.9717   1.9936  -1.9284
 6ZQ  CAC  C   CR6   0  -0.058  -1.0193   2.6426  -0.3300
 6ZQ  CAD  C   CR16  0  -0.230  -0.4433   3.8745  -0.0658
 6ZQ  CAE  C   CR16  0  -0.245  -0.4813   4.3775   1.2266
 6ZQ  CAN  C   CR16  0  -0.257  -1.0886   3.6563   2.2451
 6ZQ  CAM  C   CR16  0  -0.249  -1.6617   2.4242   1.9717
 6ZQ  CAL  C   CR6   0   0.339  -1.6219   1.9100   0.6856
 6ZQ  NAK  N   NR6   0  -0.655  -2.2042   0.6418   0.4025
 6ZQ  CAJ  C   CR6   0   0.565  -3.5367   0.6488   0.0048
 6ZQ  OAA  O   O     0  -0.436  -4.1574   1.6890  -0.0751
 6ZQ  CAI  C   CR66  0  -0.075  -4.0742  -0.6716  -0.2883
 6ZQ  CAH  C   CR16  0  -0.449  -5.4065  -0.8130  -0.6847
 6ZQ  CAG  C   CR6   0   0.540  -5.8703  -2.0741  -0.9538
 6ZQ  FAF  F   F     0  -0.310  -7.1448  -2.2374  -1.3348
 6ZQ  CAO  C   CR16  0  -0.391  -5.0613  -3.2029  -0.8460
 6ZQ  CAP  C   CR16  0  -0.296  -3.7500  -3.0545  -0.4559
 6ZQ  CAQ  C   CR66  0   0.250  -3.2339  -1.7828  -0.1706
 6ZQ  NAR  N   N     0  -0.471  -1.9210  -1.6714   0.2155
 6ZQ  CAS  C   CR6   0   0.499  -1.4468  -0.5131   0.4830
 6ZQ  CAT  C   CH2   0  -0.553  -0.0224  -0.3613   0.9212
 6ZQ  CAU  C   CH2   0  -0.486   0.7520  -1.6740   0.9498
 6ZQ  CAV  C   CR6   0   0.244   2.1599  -1.4324   1.4176
 6ZQ  NAY  N   N     0  -0.425   2.9319  -0.6900   0.6303
 6ZQ  CAW  C   CR16  0  -0.356   2.6126  -1.9392   2.6325
 6ZQ  CAX  C   CR16  0  -0.145   3.9077  -1.6546   3.0315
 6ZQ  CBA  C   CR16  0  -0.341   4.7047  -0.8751   2.2081
 6ZQ  CAZ  C   CR6   0   0.214   4.1760  -0.4128   1.0083
 6ZQ  CBB  C   CH2   0  -0.336   4.9976   0.4346   0.0735
 6ZQ  NBE  N   NT    0  -0.405   5.2935  -0.2481  -1.1727
 6ZQ  CBD  C   CH2   0  -0.276   5.7914   0.6881  -2.1686
 6ZQ  CBC  C   CH3   0  -0.686   5.9791   0.0698  -3.5436
 6ZQ  CBF  C   CH2   0  -0.320   6.1262  -1.4290  -0.9945
 6ZQ  CBG  C   CH3   0  -0.684   7.5693  -1.1861  -0.5544
 6ZQ  H1   H   HCR6  0   0.290   0.0301   4.4337  -0.8609
 6ZQ  H2   H   HCR6  0   0.278  -0.0318   5.3389   1.4346
 6ZQ  H3   H   HCR6  0   0.274  -1.1177   4.0511   3.2512
 6ZQ  H4   H   HCR6  0   0.282  -2.1396   1.8515   2.7559
 6ZQ  H5   H   HCR6  0   0.290  -6.0542   0.0490  -0.7745
 6ZQ  H6   H   HCR6  0   0.294  -5.4653  -4.1818  -1.0676
 6ZQ  H7   H   HCR6  0   0.280  -3.1030  -3.9165  -0.3639
 6ZQ  H8   H   HCH2  0   0.277   0.4924   0.3451   0.2640
 6ZQ  H9   H   HCH2  0   0.288  -0.0100   0.0993   1.9140
 6ZQ  H10  H   HCH2  0   0.255   0.2580  -2.3903   1.6057
 6ZQ  H11  H   HCH2  0   0.257   0.7697  -2.1133  -0.0497
 6ZQ  H12  H   HCR6  0   0.263   1.9592  -2.5425   3.2488
 6ZQ  H13  H   HCR6  0   0.270   4.2903  -2.0354   3.9695
 6ZQ  H14  H   HCR6  0   0.262   5.7228  -0.6317   2.4829
 6ZQ  H15  H   HCH2  0   0.251   4.4205   1.3317  -0.1674
 6ZQ  H16  H   HCH2  0   0.211   5.8986   0.7831   0.6016
 6ZQ  H18  H   HCH2  0   0.230   5.0572   1.4943  -2.2469
 6ZQ  H19  H   HCH2  0   0.191   6.7330   1.1691  -1.8582
 6ZQ  H20  H   HCH3  0   0.225   6.8056  -0.6407  -3.5777
 6ZQ  H21  H   HCH3  0   0.224   5.0739  -0.4448  -3.8689
 6ZQ  H22  H   HCH3  0   0.235   6.1988   0.8534  -4.2691
 6ZQ  H23  H   HCH2  0   0.237   5.6364  -2.0795  -0.2659
 6ZQ  H24  H   HCH2  0   0.237   6.1269  -1.9952  -1.9286
 6ZQ  H25  H   HCH3  0   0.233   8.0694  -2.1395  -0.3811
 6ZQ  H26  H   HCH3  0   0.224   8.1443  -0.6478  -1.3092
 6ZQ  H27  H   HCH3  0   0.221   7.6248  -0.6151   0.3740

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
 6ZQ  CBG  CBF  single    1.528  0.020  1.528
 6ZQ  CBF  NBE  single    1.456  0.020  1.456
 6ZQ  CBD  NBE  single    1.455  0.020  1.455
 6ZQ  CBD  CBC  single    1.519  0.020  1.519
 6ZQ  NBE  CBB  single    1.451  0.020  1.451
 6ZQ  CBB  CAZ  single    1.506  0.020  1.506
 6ZQ  CBA  CAX  aromatic  1.386  0.020  1.386
 6ZQ  CBA  CAZ  aromatic  1.390  0.020  1.390
 6ZQ  CAX  CAW  aromatic  1.385  0.020  1.385
 6ZQ  CAZ  NAY  aromatic  1.329  0.020  1.329
 6ZQ  NAY  CAV  aromatic  1.329  0.020  1.329
 6ZQ  CAW  CAV  aromatic  1.392  0.020  1.392
 6ZQ  CAV  CAU  single    1.503  0.020  1.503
 6ZQ  CAN  CAE  aromatic  1.388  0.020  1.388
 6ZQ  CAN  CAM  aromatic  1.386  0.020  1.386
 6ZQ  CAU  CAT  single    1.524  0.020  1.524
 6ZQ  CAE  CAD  aromatic  1.387  0.020  1.387
 6ZQ  CAT  CAS  single    1.498  0.020  1.498
 6ZQ  CAM  CAL  aromatic  1.386  0.020  1.386
 6ZQ  CAD  CAC  aromatic  1.385  0.020  1.385
 6ZQ  CAL  CAC  aromatic  1.390  0.020  1.390
 6ZQ  CAL  NAK  single    1.424  0.020  1.424
 6ZQ  CAS  NAK  single    1.383  0.020  1.383
 6ZQ  CAS  NAR  double    1.280  0.020  1.280
 6ZQ  CAC  CL1  single    1.726  0.020  1.726
 6ZQ  NAK  CAJ  single    1.391  0.020  1.391
 6ZQ  NAR  CAQ  single    1.373  0.020  1.373
 6ZQ  CAJ  OAA  double    1.214  0.020  1.214
 6ZQ  CAJ  CAI  single    1.455  0.020  1.455
 6ZQ  CAQ  CAI  aromatic  1.398  0.020  1.398
 6ZQ  CAQ  CAP  aromatic  1.402  0.020  1.402
 6ZQ  CAI  CAH  aromatic  1.397  0.020  1.397
 6ZQ  CAP  CAO  aromatic  1.376  0.020  1.376
 6ZQ  CAH  CAG  aromatic  1.370  0.020  1.370
 6ZQ  CAO  CAG  aromatic  1.393  0.020  1.393
 6ZQ  CAG  FAF  single    1.340  0.020  1.340
 6ZQ  CAD  H1   single    0.930  0.020  1.080
 6ZQ  CAE  H2   single    0.930  0.020  1.080
 6ZQ  CAN  H3   single    0.930  0.020  1.080
 6ZQ  CAM  H4   single    0.930  0.020  1.080
 6ZQ  CAH  H5   single    0.930  0.020  1.080
 6ZQ  CAO  H6   single    0.930  0.020  1.080
 6ZQ  CAP  H7   single    0.930  0.020  1.080
 6ZQ  CAT  H8   single    0.970  0.020  1.090
 6ZQ  CAT  H9   single    0.970  0.020  1.090
 6ZQ  CAU  H10  single    0.970  0.020  1.090
 6ZQ  CAU  H11  single    0.970  0.020  1.090
 6ZQ  CAW  H12  single    0.930  0.020  1.080
 6ZQ  CAX  H13  single    0.930  0.020  1.080
 6ZQ  CBA  H14  single    0.930  0.020  1.080
 6ZQ  CBB  H15  single    0.970  0.020  1.090
 6ZQ  CBB  H16  single    0.970  0.020  1.090
 6ZQ  CBD  H18  single    0.970  0.020  1.090
 6ZQ  CBD  H19  single    0.970  0.020  1.090
 6ZQ  CBC  H20  single    0.970  0.020  1.090
 6ZQ  CBC  H21  single    0.970  0.020  1.090
 6ZQ  CBC  H22  single    0.970  0.020  1.090
 6ZQ  CBF  H23  single    0.970  0.020  1.090
 6ZQ  CBF  H24  single    0.970  0.020  1.090
 6ZQ  CBG  H25  single    0.970  0.020  1.090
 6ZQ  CBG  H26  single    0.970  0.020  1.090
 6ZQ  CBG  H27  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
 6ZQ  CAL  CAC  CAD  120.64  3.000
 6ZQ  CAL  CAC  CL1  119.38  3.000
 6ZQ  CAD  CAC  CL1  119.98  3.000
 6ZQ  H1   CAD  CAE  120.63  3.000
 6ZQ  H1   CAD  CAC  120.11  3.000
 6ZQ  CAE  CAD  CAC  119.26  3.000
 6ZQ  H2   CAE  CAN  120.17  3.000
 6ZQ  H2   CAE  CAD  119.35  3.000
 6ZQ  CAN  CAE  CAD  120.48  3.000
 6ZQ  H3   CAN  CAM  119.80  3.000
 6ZQ  H3   CAN  CAE  120.33  3.000
 6ZQ  CAM  CAN  CAE  119.87  3.000
 6ZQ  H4   CAM  CAL  119.26  3.000
 6ZQ  H4   CAM  CAN  120.67  3.000
 6ZQ  CAL  CAM  CAN  120.07  3.000
 6ZQ  NAK  CAL  CAM  120.22  3.000
 6ZQ  NAK  CAL  CAC  120.10  3.000
 6ZQ  CAM  CAL  CAC  119.68  3.000
 6ZQ  CAS  NAK  CAJ  123.06  3.000
 6ZQ  CAJ  NAK  CAL  116.37  3.000
 6ZQ  CAS  NAK  CAL  120.53  3.000
 6ZQ  CAI  CAJ  OAA  125.12  3.000
 6ZQ  CAI  CAJ  NAK  114.01  3.000
 6ZQ  OAA  CAJ  NAK  120.87  3.000
 6ZQ  CAQ  CAI  CAH  121.10  3.000
 6ZQ  CAH  CAI  CAJ  120.08  3.000
 6ZQ  CAQ  CAI  CAJ  118.82  3.000
 6ZQ  H5   CAH  CAG  120.95  3.000
 6ZQ  H5   CAH  CAI  120.91  3.000
 6ZQ  CAG  CAH  CAI  118.14  3.000
 6ZQ  CAO  CAG  FAF  118.40  3.000
 6ZQ  FAF  CAG  CAH  119.33  3.000
 6ZQ  CAO  CAG  CAH  122.27  3.000
 6ZQ  H6   CAO  CAP  120.76  3.000
 6ZQ  H6   CAO  CAG  120.03  3.000
 6ZQ  CAP  CAO  CAG  119.21  3.000
 6ZQ  H7   CAP  CAQ  119.04  3.000
 6ZQ  H7   CAP  CAO  120.54  3.000
 6ZQ  CAQ  CAP  CAO  120.42  3.000
 6ZQ  NAR  CAQ  CAP  118.88  3.000
 6ZQ  CAP  CAQ  CAI  118.86  3.000
 6ZQ  NAR  CAQ  CAI  122.27  3.000
 6ZQ  CAS  NAR  CAQ  119.11  3.000
 6ZQ  CAT  CAS  NAR  120.34  3.000
 6ZQ  NAR  CAS  NAK  122.71  3.000
 6ZQ  CAT  CAS  NAK  116.94  3.000
 6ZQ  H9   CAT  H8   105.54  3.000
 6ZQ  H9   CAT  CAU  109.85  3.000
 6ZQ  H8   CAT  CAU  109.17  3.000
 6ZQ  H9   CAT  CAS  108.59  3.000
 6ZQ  H8   CAT  CAS  109.71  3.000
 6ZQ  CAU  CAT  CAS  113.66  3.000
 6ZQ  H11  CAU  H10  107.09  3.000
 6ZQ  H11  CAU  CAV  109.53  3.000
 6ZQ  H10  CAU  CAV  110.06  3.000
 6ZQ  H11  CAU  CAT  109.72  3.000
 6ZQ  H10  CAU  CAT  110.31  3.000
 6ZQ  CAV  CAU  CAT  110.08  3.000
 6ZQ  CAW  CAV  NAY  122.10  3.000
 6ZQ  CAW  CAV  CAU  121.18  3.000
 6ZQ  NAY  CAV  CAU  116.71  3.000
 6ZQ  CAZ  NAY  CAV  119.45  3.000
 6ZQ  H12  CAW  CAX  121.01  3.000
 6ZQ  H12  CAW  CAV  120.25  3.000
 6ZQ  CAX  CAW  CAV  118.74  3.000
 6ZQ  H13  CAX  CBA  120.64  3.000
 6ZQ  H13  CAX  CAW  120.54  3.000
 6ZQ  CBA  CAX  CAW  118.83  3.000
 6ZQ  H14  CBA  CAZ  120.14  3.000
 6ZQ  H14  CBA  CAX  121.10  3.000
 6ZQ  CAZ  CBA  CAX  118.76  3.000
 6ZQ  CBB  CAZ  CBA  121.03  3.000
 6ZQ  CBA  CAZ  NAY  122.13  3.000
 6ZQ  CBB  CAZ  NAY  116.84  3.000
 6ZQ  H16  CBB  H15  106.13  3.000
 6ZQ  H16  CBB  NBE  113.20  3.000
 6ZQ  H15  CBB  NBE  107.71  3.000
 6ZQ  H16  CBB  CAZ  109.08  3.000
 6ZQ  H15  CBB  CAZ  108.09  3.000
 6ZQ  NBE  CBB  CAZ  112.31  3.000
 6ZQ  CBF  NBE  CBD  114.21  3.000
 6ZQ  CBD  NBE  CBB  110.79  3.000
 6ZQ  CBF  NBE  CBB  113.14  3.000
 6ZQ  H19  CBD  H18  105.79  3.000
 6ZQ  H19  CBD  CBC  109.09  3.000
 6ZQ  H18  CBD  CBC  108.56  3.000
 6ZQ  H19  CBD  NBE  112.37  3.000
 6ZQ  H18  CBD  NBE  107.09  3.000
 6ZQ  CBC  CBD  NBE  113.58  3.000
 6ZQ  H22  CBC  H21  107.93  3.000
 6ZQ  H22  CBC  H20  107.14  3.000
 6ZQ  H21  CBC  H20  108.19  3.000
 6ZQ  H22  CBC  CBD  109.56  3.000
 6ZQ  H21  CBC  CBD  111.06  3.000
 6ZQ  H20  CBC  CBD  112.77  3.000
 6ZQ  H24  CBF  H23  105.18  3.000
 6ZQ  H24  CBF  CBG  109.15  3.000
 6ZQ  H23  CBF  CBG  109.02  3.000
 6ZQ  H24  CBF  NBE  108.43  3.000
 6ZQ  H23  CBF  NBE  107.95  3.000
 6ZQ  CBG  CBF  NBE  116.51  3.000
 6ZQ  H27  CBG  H26  107.68  3.000
 6ZQ  H27  CBG  H25  107.40  3.000
 6ZQ  H26  CBG  H25  107.44  3.000
 6ZQ  H27  CBG  CBF  112.10  3.000
 6ZQ  H26  CBG  CBF  112.14  3.000
 6ZQ  H25  CBG  CBF  109.87  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
 6ZQ  CONST_01  CAN  CAE  CAD  CAC     0.00   0.0  0
 6ZQ  CONST_02  CAN  CAM  CAL  CAC     0.00   0.0  0
 6ZQ  CONST_03  CAM  CAN  CAE  CAD     0.00   0.0  0
 6ZQ  CONST_04  CAM  CAL  CAC  CAD     0.00   0.0  0
 6ZQ  CONST_05  CAL  CAM  CAN  CAE     0.00   0.0  0
 6ZQ  CONST_06  CAL  CAC  CAD  CAE     0.00   0.0  0
 6ZQ  CONST_07  CAO  CAP  CAQ  CAI     0.00   0.0  0
 6ZQ  CONST_08  CAO  CAG  CAH  CAI     0.00   0.0  0
 6ZQ  CONST_09  CAP  CAQ  CAI  CAH     0.00   0.0  0
 6ZQ  CONST_10  CAP  CAO  CAG  CAH     0.00   0.0  0
 6ZQ  CONST_11  CAQ  CAI  CAH  CAG     0.00   0.0  0
 6ZQ  CONST_12  CAQ  CAP  CAO  CAG     0.00   0.0  0
 6ZQ  CONST_13  CBA  CAZ  NAY  CAV     0.00   0.0  0
 6ZQ  CONST_14  CBA  CAX  CAW  CAV     0.00   0.0  0
 6ZQ  CONST_15  CAX  CBA  CAZ  NAY     0.00   0.0  0
 6ZQ  CONST_16  CAX  CAW  CAV  NAY     0.00   0.0  0
 6ZQ  CONST_17  CAZ  CBA  CAX  CAW     0.00   0.0  0
 6ZQ  CONST_18  CAZ  NAY  CAV  CAW     0.00   0.0  0
 6ZQ  CONST_19  NAK  CAL  CAC  CAD   180.00   0.0  0
 6ZQ  CONST_20  NAK  CAL  CAM  CAN   180.00   0.0  0
 6ZQ  CONST_21  NAR  CAS  NAK  CAL   180.00   0.0  0
 6ZQ  CONST_22  CAI  CAJ  NAK  CAL   180.00   0.0  0
 6ZQ  CONST_23  CAQ  NAR  CAS  NAK     0.00   0.0  0
 6ZQ  CONST_24  NAR  CAS  NAK  CAJ     0.00   0.0  0
 6ZQ  CONST_25  CAS  NAK  CAJ  CAI     0.00   0.0  0
 6ZQ  CONST_26  CAE  CAD  CAC  CL1   180.00   0.0  0
 6ZQ  CONST_27  CAM  CAL  CAC  CL1   180.00   0.0  0
 6ZQ  CONST_28  NAK  CAL  CAC  CL1     0.00   0.0  0
 6ZQ  CONST_29  FAF  CAG  CAH  CAI   180.00   0.0  0
 6ZQ  CONST_30  CAP  CAO  CAG  FAF   180.00   0.0  0
 6ZQ  CONST_31  CAZ  NAY  CAV  CAU   180.00   0.0  0
 6ZQ  CONST_32  CAX  CAW  CAV  CAU   180.00   0.0  0
 6ZQ  CONST_33  CBB  CAZ  NAY  CAV   180.00   0.0  0
 6ZQ  CONST_34  CBB  CAZ  CBA  CAX   180.00   0.0  0
 6ZQ  CONST_35  CAT  CAS  NAK  CAL     0.00   0.0  0
 6ZQ  CONST_36  OAA  CAJ  NAK  CAL     0.00   0.0  0
 6ZQ  CONST_37  CAT  CAS  NAK  CAJ   180.00   0.0  0
 6ZQ  CONST_38  CAS  NAK  CAJ  OAA   180.00   0.0  0
 6ZQ  CONST_39  CAT  CAS  NAR  CAQ   180.00   0.0  0
 6ZQ  CONST_40  H2   CAE  CAD  CAC   180.00   0.0  0
 6ZQ  CONST_41  H4   CAM  CAL  CAC   180.00   0.0  0
 6ZQ  CONST_42  H3   CAN  CAE  CAD   180.00   0.0  0
 6ZQ  CONST_43  H1   CAD  CAE  CAN   180.00   0.0  0
 6ZQ  CONST_44  H5   CAH  CAI  CAJ     0.00   0.0  0
 6ZQ  CONST_45  H7   CAP  CAQ  CAI   180.00   0.0  0
 6ZQ  CONST_46  H6   CAO  CAG  CAH   180.00   0.0  0
 6ZQ  CONST_47  H13  CAX  CAW  CAV   180.00   0.0  0
 6ZQ  CONST_48  H14  CBA  CAZ  NAY   180.00   0.0  0
 6ZQ  CONST_49  H12  CAW  CAV  NAY   180.00   0.0  0
 6ZQ  Var_01    CAS  NAK  CAL  CAC    89.26  30.0  2
 6ZQ  Var_02    CAU  CAT  CAS  NAK  -178.53  30.0  1
 6ZQ  Var_03    CAV  CAU  CAT  CAS  -179.19  30.0  2
 6ZQ  Var_04    NAY  CAV  CAU  CAT   -65.25  30.0  2
 6ZQ  Var_05    NBE  CBB  CAZ  NAY   -66.98  30.0  3
 6ZQ  Var_06    CBF  NBE  CBB  CAZ   -64.25  30.0  1
 6ZQ  Var_07    CBG  CBF  NBE  CBB   -68.24  30.0  3
 6ZQ  Var_08    CBC  CBD  NBE  CBB  -173.73  30.0  1
 6ZQ  Var_09    H25  CBG  CBF  NBE   175.70  30.0  3
 6ZQ  Var_10    H20  CBC  CBD  NBE   -69.69  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
 6ZQ  plan-1  CL1  0.020
 6ZQ  plan-1  CAC  0.020
 6ZQ  plan-1  CAD  0.020
 6ZQ  plan-1  CAE  0.020
 6ZQ  plan-1  CAN  0.020
 6ZQ  plan-1  CAM  0.020
 6ZQ  plan-1  CAL  0.020
 6ZQ  plan-1  NAK  0.020
 6ZQ  plan-1  H1   0.020
 6ZQ  plan-1  H2   0.020
 6ZQ  plan-1  H3   0.020
 6ZQ  plan-1  H4   0.020
 6ZQ  plan-2  CAU  0.020
 6ZQ  plan-2  CAV  0.020
 6ZQ  plan-2  NAY  0.020
 6ZQ  plan-2  CAW  0.020
 6ZQ  plan-2  CAX  0.020
 6ZQ  plan-2  CBA  0.020
 6ZQ  plan-2  CAZ  0.020
 6ZQ  plan-2  CBB  0.020
 6ZQ  plan-2  H12  0.020
 6ZQ  plan-2  H13  0.020
 6ZQ  plan-2  H14  0.020
 6ZQ  plan-3  CAL  0.020
 6ZQ  plan-3  NAK  0.020
 6ZQ  plan-3  CAJ  0.020
 6ZQ  plan-3  OAA  0.020
 6ZQ  plan-3  CAI  0.020
 6ZQ  plan-3  CAH  0.020
 6ZQ  plan-3  CAG  0.020
 6ZQ  plan-3  FAF  0.020
 6ZQ  plan-3  CAO  0.020
 6ZQ  plan-3  CAP  0.020
 6ZQ  plan-3  CAQ  0.020
 6ZQ  plan-3  NAR  0.020
 6ZQ  plan-3  CAS  0.020
 6ZQ  plan-3  CAT  0.020
 6ZQ  plan-3  H5   0.020
 6ZQ  plan-3  H6   0.020
 6ZQ  plan-3  H7   0.020

