# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:04:45 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCNCC4)C(=O)Nc5cccc(c5)C(F)(F)F
#
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
 HNZ  HNZ  3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  62  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HNZ
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
 HNZ  CAA  C  CR16  0  -0.291   0.4075   3.9453   0.4833
 HNZ  CAB  C  CR6   0   0.064  -0.9242   3.5776   0.3321
 HNZ  CAC  C  CR6   0   0.324  -1.2059   2.3472  -0.2803
 HNZ  CAD  C  CR16  0  -0.287  -0.1720   1.5348  -0.7283
 HNZ  CAE  C  CR6   0  -0.060   1.1545   1.9020  -0.5306
 HNZ  CAF  C  CR16  0  -0.298   1.4428   3.1223   0.0731
 HNZ  CAG  C  C     0   0.541   2.2053   0.9737  -1.0443
 HNZ  CAJ  C  CR6   0   0.417   4.5937   0.3801  -0.6882
 HNZ  CAK  C  CR16  0  -0.395   5.6644   0.6340   0.1694
 HNZ  CAL  C  CR6   0  -0.175   6.8852   0.0059  -0.0203
 HNZ  CAM  C  CR16  0  -0.300   7.0641  -0.8899  -1.0660
 HNZ  CAN  C  CR16  0  -0.230   5.9992  -1.1347  -1.9179
 HNZ  CAO  C  CR16  0  -0.307   4.7708  -0.5159  -1.7448
 HNZ  CAP  C  CH3   0  -0.751  -2.0237   4.4799   0.8034
 HNZ  CAR  C  CR6   0   0.619  -3.1244   0.7803  -0.3619
 HNZ  CAT  C  CR6   0   0.670  -3.0386  -1.3945   0.0420
 HNZ  CAV  C  CR6   0   0.679  -4.9979  -0.4651  -0.4867
 HNZ  CAY  C  CR15  0   0.117  -2.7684  -3.7969   0.5177
 HNZ  CBA  C  CR15  0  -0.209  -0.6701  -3.8751   0.8897
 HNZ  CBB  C  CR15  0  -0.089  -0.9371  -2.5730   0.6168
 HNZ  CBD  C  CH2   0  -0.310  -7.1575   0.5659  -1.0149
 HNZ  CBE  C  CH2   0  -0.294  -8.2665   0.6746   0.0188
 HNZ  CBG  C  CH2   0  -0.294  -8.1526  -1.6771   0.4405
 HNZ  CBH  C  CH2   0  -0.311  -7.0400  -1.8263  -0.5843
 HNZ  CBI  C  CT    0   1.053   7.9901   0.2740   0.9540
 HNZ  FBJ  F  F     0  -0.310   8.0504   1.5647   1.3064
 HNZ  FBK  F  F     0  -0.314   7.8234  -0.4231   2.0887
 HNZ  FBL  F  F     0  -0.303   9.1901  -0.0572   0.4695
 HNZ  NAH  N  NH1   0  -0.771   3.4097   1.0688  -0.4213
 HNZ  NAQ  N  NH1   0  -0.762  -2.5498   1.9986  -0.4680
 HNZ  NAS  N  N     0  -0.513  -2.3657  -0.2643  -0.0227
 HNZ  NAU  N  N     0  -0.524  -4.3163  -1.5836  -0.1705
 HNZ  NAW  N  N     0  -0.533  -4.4279   0.7373  -0.5985
 HNZ  NAX  N  NR5   0  -0.532  -2.2928  -2.5247   0.3767
 HNZ  NAZ  N  N     0  -0.443  -1.8194  -4.6276   0.8251
 HNZ  NBC  N  NT    0  -0.495  -6.3112  -0.5749  -0.7084
 HNZ  NBF  N  NH1   0  -0.602  -9.0115  -0.5695   0.0666
 HNZ  OAI  O  O     0  -0.454   1.9702   0.1908  -1.9473
 HNZ  H1   H  HCR6  0   0.262   0.6409   4.8984   0.9406
 HNZ  H2   H  HCR6  0   0.271  -0.3977   0.6076  -1.2320
 HNZ  H3   H  HCR6  0   0.261   2.4605   3.4670   0.2033
 HNZ  H4   H  HCR6  0   0.289   5.5305   1.3369   0.9833
 HNZ  H5   H  HCR6  0   0.272   8.0087  -1.3899  -1.2272
 HNZ  H6   H  HCR6  0   0.272   6.1237  -1.8254  -2.7409
 HNZ  H7   H  HCR6  0   0.291   3.9691  -0.7354  -2.4295
 HNZ  H8   H  HCH3  0   0.256  -2.6184   4.8635  -0.0297
 HNZ  H9   H  HCH3  0   0.258  -2.7097   3.9637   1.4774
 HNZ  H10  H  HCH3  0   0.265  -1.6195   5.3405   1.3327
 HNZ  H12  H  HCR5  0   0.262   0.2849  -4.3157   1.1289
 HNZ  H13  H  HCR5  0   0.297  -0.3132  -1.6983   0.5728
 HNZ  H14  H  HCH2  0   0.242  -7.5923   0.4233  -2.0092
 HNZ  H15  H  HCH2  0   0.274  -6.5605   1.4722  -1.0331
 HNZ  H16  H  HCH2  0   0.201  -7.8167   0.9419   0.9882
 HNZ  H17  H  HCH2  0   0.243  -8.9369   1.4877  -0.2647
 HNZ  H18  H  HCH2  0   0.243  -8.7368  -2.5988   0.4610
 HNZ  H19  H  HCH2  0   0.201  -7.6995  -1.5532   1.4370
 HNZ  H20  H  HCH2  0   0.278  -6.3603  -2.6231  -0.3001
 HNZ  H21  H  HCH2  0   0.242  -7.4701  -2.0770  -1.5592
 HNZ  H22  H  HNH1  0   0.426   3.4526   1.6702   0.3871
 HNZ  H23  H  HNH1  0   0.412  -3.2035   2.7475  -0.6425
 HNZ  H24  H  HNH1  0   0.359  -9.7714  -0.4866   0.7286
 HNZ  H11  H  HCR5  0   0.297  -3.8105  -4.0359   0.3813

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
 HNZ  NAZ  CBA  aromatic  1.375  0.020  1.375
 HNZ  NAZ  CAY  aromatic  1.298  0.020  1.298
 HNZ  CBA  CBB  aromatic  1.357  0.020  1.357
 HNZ  CAY  NAX  aromatic  1.366  0.020  1.366
 HNZ  CBB  NAX  aromatic  1.378  0.020  1.378
 HNZ  NAX  CAT  single    1.395  0.020  1.395
 HNZ  NAS  CAT  aromatic  1.317  0.020  1.317
 HNZ  NAS  CAR  aromatic  1.335  0.020  1.335
 HNZ  CAT  NAU  aromatic  1.309  0.020  1.309
 HNZ  NAQ  CAR  single    1.351  0.020  1.351
 HNZ  NAQ  CAC  single    1.401  0.020  1.401
 HNZ  CAR  NAW  aromatic  1.325  0.020  1.325
 HNZ  CAP  CAB  single    1.498  0.020  1.498
 HNZ  NAU  CAV  aromatic  1.347  0.020  1.347
 HNZ  CAC  CAB  aromatic  1.403  0.020  1.403
 HNZ  CAC  CAD  aromatic  1.389  0.020  1.389
 HNZ  CAB  CAA  aromatic  1.390  0.020  1.390
 HNZ  NAW  CAV  aromatic  1.335  0.020  1.335
 HNZ  CAV  NBC  single    1.336  0.020  1.336
 HNZ  CAD  CAE  aromatic  1.390  0.020  1.390
 HNZ  CAA  CAF  aromatic  1.385  0.020  1.385
 HNZ  CAE  CAF  aromatic  1.392  0.020  1.392
 HNZ  CAE  CAG  single    1.493  0.020  1.493
 HNZ  NBC  CBD  single    1.453  0.020  1.453
 HNZ  NBC  CBH  single    1.453  0.020  1.453
 HNZ  CBD  CBE  single    1.520  0.020  1.520
 HNZ  OAI  CAG  double    1.218  0.020  1.218
 HNZ  CAG  NAH  single    1.359  0.020  1.359
 HNZ  FBL  CBI  single    1.336  0.020  1.336
 HNZ  CBH  CBG  single    1.520  0.020  1.520
 HNZ  CBE  NBF  single    1.451  0.020  1.451
 HNZ  NAH  CAJ  single    1.396  0.020  1.396
 HNZ  CAK  CAJ  aromatic  1.395  0.020  1.395
 HNZ  CAK  CAL  aromatic  1.386  0.020  1.386
 HNZ  CBI  FBK  single    1.342  0.020  1.342
 HNZ  CBI  CAL  single    1.497  0.020  1.497
 HNZ  CBI  FBJ  single    1.339  0.020  1.339
 HNZ  CBG  NBF  single    1.451  0.020  1.451
 HNZ  CAJ  CAO  aromatic  1.397  0.020  1.397
 HNZ  CAL  CAM  aromatic  1.389  0.020  1.389
 HNZ  CAO  CAN  aromatic  1.386  0.020  1.386
 HNZ  CAM  CAN  aromatic  1.386  0.020  1.386
 HNZ  CAA  H1   single    0.930  0.020  1.080
 HNZ  CAD  H2   single    0.930  0.020  1.080
 HNZ  CAF  H3   single    0.930  0.020  1.080
 HNZ  CAK  H4   single    0.930  0.020  1.080
 HNZ  CAM  H5   single    0.930  0.020  1.080
 HNZ  CAN  H6   single    0.930  0.020  1.080
 HNZ  CAO  H7   single    0.930  0.020  1.080
 HNZ  CAP  H8   single    0.970  0.020  1.090
 HNZ  CAP  H9   single    0.970  0.020  1.090
 HNZ  CAP  H10  single    0.970  0.020  1.090
 HNZ  CAY  H11  single    0.930  0.020  1.080
 HNZ  CBA  H12  single    0.930  0.020  1.080
 HNZ  CBB  H13  single    0.930  0.020  1.080
 HNZ  CBD  H14  single    0.970  0.020  1.090
 HNZ  CBD  H15  single    0.970  0.020  1.090
 HNZ  CBE  H16  single    0.970  0.020  1.090
 HNZ  CBE  H17  single    0.970  0.020  1.090
 HNZ  CBG  H18  single    0.970  0.020  1.090
 HNZ  CBG  H19  single    0.970  0.020  1.090
 HNZ  CBH  H20  single    0.970  0.020  1.090
 HNZ  CBH  H21  single    0.970  0.020  1.090
 HNZ  NAH  H22  single    0.860  0.020  1.020
 HNZ  NAQ  H23  single    0.860  0.020  1.020
 HNZ  NBF  H24  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
 HNZ  H1   CAA  CAF  119.16  3.000
 HNZ  H1   CAA  CAB  119.04  3.000
 HNZ  CAF  CAA  CAB  121.79  3.000
 HNZ  CAP  CAB  CAC  121.20  3.000
 HNZ  CAC  CAB  CAA  118.16  3.000
 HNZ  CAP  CAB  CAA  120.64  3.000
 HNZ  NAQ  CAC  CAD  121.69  3.000
 HNZ  CAD  CAC  CAB  120.28  3.000
 HNZ  NAQ  CAC  CAB  117.99  3.000
 HNZ  H2   CAD  CAE  119.53  3.000
 HNZ  H2   CAD  CAC  119.82  3.000
 HNZ  CAE  CAD  CAC  120.65  3.000
 HNZ  CAG  CAE  CAF  123.27  3.000
 HNZ  CAG  CAE  CAD  117.27  3.000
 HNZ  CAF  CAE  CAD  119.39  3.000
 HNZ  H3   CAF  CAE  121.75  3.000
 HNZ  H3   CAF  CAA  118.56  3.000
 HNZ  CAE  CAF  CAA  119.66  3.000
 HNZ  OAI  CAG  NAH  123.77  3.000
 HNZ  NAH  CAG  CAE  114.98  3.000
 HNZ  OAI  CAG  CAE  121.25  3.000
 HNZ  NAH  CAJ  CAO  124.67  3.000
 HNZ  CAO  CAJ  CAK  118.98  3.000
 HNZ  NAH  CAJ  CAK  116.34  3.000
 HNZ  H4   CAK  CAL  120.37  3.000
 HNZ  H4   CAK  CAJ  119.01  3.000
 HNZ  CAL  CAK  CAJ  120.62  3.000
 HNZ  CBI  CAL  CAM  120.70  3.000
 HNZ  CAM  CAL  CAK  120.59  3.000
 HNZ  CBI  CAL  CAK  118.67  3.000
 HNZ  H5   CAM  CAN  119.89  3.000
 HNZ  H5   CAM  CAL  121.55  3.000
 HNZ  CAN  CAM  CAL  118.56  3.000
 HNZ  H6   CAN  CAO  118.82  3.000
 HNZ  H6   CAN  CAM  119.48  3.000
 HNZ  CAO  CAN  CAM  121.70  3.000
 HNZ  H7   CAO  CAN  119.30  3.000
 HNZ  H7   CAO  CAJ  121.15  3.000
 HNZ  CAN  CAO  CAJ  119.55  3.000
 HNZ  H10  CAP  H9   107.89  3.000
 HNZ  H10  CAP  H8   107.17  3.000
 HNZ  H9   CAP  H8   107.14  3.000
 HNZ  H10  CAP  CAB  110.89  3.000
 HNZ  H9   CAP  CAB  111.76  3.000
 HNZ  H8   CAP  CAB  111.77  3.000
 HNZ  NAW  CAR  NAS  125.37  3.000
 HNZ  NAW  CAR  NAQ  115.69  3.000
 HNZ  NAS  CAR  NAQ  118.93  3.000
 HNZ  NAX  CAT  NAU  116.35  3.000
 HNZ  NAU  CAT  NAS  127.93  3.000
 HNZ  NAX  CAT  NAS  115.71  3.000
 HNZ  NBC  CAV  NAW  118.66  3.000
 HNZ  NBC  CAV  NAU  117.89  3.000
 HNZ  NAW  CAV  NAU  123.45  3.000
 HNZ  H11  CAY  NAZ  126.51  3.000
 HNZ  H11  CAY  NAX  122.03  3.000
 HNZ  NAZ  CAY  NAX  111.47  3.000
 HNZ  H12  CBA  NAZ  121.80  3.000
 HNZ  H12  CBA  CBB  127.64  3.000
 HNZ  NAZ  CBA  CBB  110.56  3.000
 HNZ  H13  CBB  NAX  122.36  3.000
 HNZ  H13  CBB  CBA  132.43  3.000
 HNZ  NAX  CBB  CBA  105.20  3.000
 HNZ  H15  CBD  H14  108.18  3.000
 HNZ  H15  CBD  NBC  109.80  3.000
 HNZ  H14  CBD  NBC  108.70  3.000
 HNZ  H15  CBD  CBE  110.67  3.000
 HNZ  H14  CBD  CBE  109.71  3.000
 HNZ  NBC  CBD  CBE  109.73  3.000
 HNZ  H17  CBE  H16  107.38  3.000
 HNZ  H17  CBE  NBF  109.39  3.000
 HNZ  H16  CBE  NBF  112.88  3.000
 HNZ  H17  CBE  CBD  108.95  3.000
 HNZ  H16  CBE  CBD  108.54  3.000
 HNZ  NBF  CBE  CBD  109.62  3.000
 HNZ  H19  CBG  H18  107.35  3.000
 HNZ  H19  CBG  NBF  113.01  3.000
 HNZ  H18  CBG  NBF  109.43  3.000
 HNZ  H19  CBG  CBH  108.65  3.000
 HNZ  H18  CBG  CBH  108.76  3.000
 HNZ  NBF  CBG  CBH  109.54  3.000
 HNZ  H21  CBH  H20  108.12  3.000
 HNZ  H21  CBH  NBC  108.55  3.000
 HNZ  H20  CBH  NBC  109.90  3.000
 HNZ  H21  CBH  CBG  109.60  3.000
 HNZ  H20  CBH  CBG  110.73  3.000
 HNZ  NBC  CBH  CBG  109.89  3.000
 HNZ  FBL  CBI  FBK  106.83  3.000
 HNZ  FBK  CBI  FBJ  106.48  3.000
 HNZ  FBL  CBI  FBJ  107.09  3.000
 HNZ  FBJ  CBI  CAL  112.15  3.000
 HNZ  FBK  CBI  CAL  111.43  3.000
 HNZ  FBL  CBI  CAL  112.49  3.000
 HNZ  H22  NAH  CAJ  114.30  3.000
 HNZ  H22  NAH  CAG  116.54  3.000
 HNZ  CAJ  NAH  CAG  129.02  3.000
 HNZ  H23  NAQ  CAR  114.03  3.000
 HNZ  H23  NAQ  CAC  117.38  3.000
 HNZ  CAR  NAQ  CAC  128.44  3.000
 HNZ  CAT  NAS  CAR  113.18  3.000
 HNZ  CAV  NAU  CAT  114.33  3.000
 HNZ  CAV  NAW  CAR  115.72  3.000
 HNZ  CBB  NAX  CAY  106.99  3.000
 HNZ  CBB  NAX  CAT  126.62  3.000
 HNZ  CAY  NAX  CAT  126.40  3.000
 HNZ  CBA  NAZ  CAY  105.78  3.000
 HNZ  CBH  NBC  CBD  113.70  3.000
 HNZ  CBH  NBC  CAV  123.32  3.000
 HNZ  CBD  NBC  CAV  122.87  3.000
 HNZ  H24  NBF  CBG  109.81  3.000
 HNZ  H24  NBF  CBE  109.70  3.000
 HNZ  CBG  NBF  CBE  111.05  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
 HNZ  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HNZ  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HNZ  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HNZ  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HNZ  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HNZ  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HNZ  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HNZ  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HNZ  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HNZ  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 HNZ  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HNZ  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HNZ  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HNZ  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HNZ  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HNZ  CONST_16  NAZ  CAY  NAX  CAT   180.00   0.0  0
 HNZ  CONST_17  CBA  CBB  NAX  CAT   180.00   0.0  0
 HNZ  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HNZ  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HNZ  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HNZ  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HNZ  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HNZ  CONST_23  CBB  CBA  NAZ  CAY     0.00   0.0  0
 HNZ  CONST_24  CBA  CBB  NAX  CAY     0.00   0.0  0
 HNZ  CONST_25  NAS  CAT  NAX  CAY   180.00   0.0  0
 HNZ  CONST_26  NAU  CAT  NAX  CAY     0.00   0.0  0
 HNZ  CONST_27  NAX  CAY  NAZ  CBA     0.00   0.0  0
 HNZ  CONST_28  NAZ  CAY  NAX  CBB     0.00   0.0  0
 HNZ  CONST_29  NAS  CAT  NAX  CBB     0.00   0.0  0
 HNZ  CONST_30  NAU  CAT  NAX  CBB   180.00   0.0  0
 HNZ  CONST_31  NAZ  CBA  CBB  NAX     0.00   0.0  0
 HNZ  CONST_32  NBC  CAV  NAW  CAR   180.00   0.0  0
 HNZ  CONST_33  NBC  CAV  NAU  CAT   180.00   0.0  0
 HNZ  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HNZ  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HNZ  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HNZ  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HNZ  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HNZ  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HNZ  CONST_40  CBI  CAL  CAK  CAJ   180.00   0.0  0
 HNZ  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HNZ  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HNZ  CONST_43  CBI  CAL  CAM  CAN   180.00   0.0  0
 HNZ  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HNZ  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HNZ  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HNZ  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HNZ  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HNZ  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HNZ  CONST_50  H7   CAO  CAJ  CAK   180.00   0.0  0
 HNZ  CONST_51  H5   CAM  CAL  CAK   180.00   0.0  0
 HNZ  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HNZ  CONST_53  H11  CAY  NAX  CAT     0.00   0.0  0
 HNZ  CONST_54  H13  CBB  NAX  CAT     0.00   0.0  0
 HNZ  CONST_55  H12  CBA  NAZ  CAY   180.00   0.0  0
 HNZ  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HNZ  CONST_57  CAK  CAJ  NAH  CAG   180.00   0.0  0
 HNZ  CONST_58  CAO  CAJ  NAH  CAG     0.00   0.0  0
 HNZ  CONST_59  H22  NAH  CAJ  CAK     0.00   0.0  0
 HNZ  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HNZ  Var_01    CBE  CBD  NBC  CAV  -121.67  30.0  1
 HNZ  Var_02    CBG  CBH  NBC  CAV   121.67  30.0  1
 HNZ  Var_03    NAU  CAV  NBC  CBD   178.01  30.0  2
 HNZ  Var_04    CBG  NBF  CBE  CBD    60.58  30.0  1
 HNZ  Var_05    CBH  CBG  NBF  CBE   -60.43  30.0  1
 HNZ  Var_06    NBF  CBE  CBD  NBC   -56.11  30.0  1
 HNZ  Var_07    NBF  CBG  CBH  NBC    55.95  30.0  1
 HNZ  Var_08    CAR  NAQ  CAC  CAB  -142.69  30.0  2
 HNZ  Var_09    NAS  CAR  NAQ  CAC     0.81  30.0  2
 HNZ  Var_10    OAI  CAG  CAE  CAD    23.47  30.0  2
 HNZ  Var_11    FBL  CBI  CAL  CAK  -161.72  30.0  3
 HNZ  Var_12    H8   CAP  CAB  CAA   113.80  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
 HNZ  plan-1  CAT  0.020
 HNZ  plan-1  CAY  0.020
 HNZ  plan-1  CBA  0.020
 HNZ  plan-1  CBB  0.020
 HNZ  plan-1  NAX  0.020
 HNZ  plan-1  NAZ  0.020
 HNZ  plan-1  H12  0.020
 HNZ  plan-1  H13  0.020
 HNZ  plan-1  H11  0.020
 HNZ  plan-2  CAA  0.020
 HNZ  plan-2  CAB  0.020
 HNZ  plan-2  CAC  0.020
 HNZ  plan-2  CAD  0.020
 HNZ  plan-2  CAE  0.020
 HNZ  plan-2  CAF  0.020
 HNZ  plan-2  CAG  0.020
 HNZ  plan-2  CAP  0.020
 HNZ  plan-2  NAQ  0.020
 HNZ  plan-2  H1   0.020
 HNZ  plan-2  H2   0.020
 HNZ  plan-2  H3   0.020
 HNZ  plan-3  CAJ  0.020
 HNZ  plan-3  CAK  0.020
 HNZ  plan-3  CAL  0.020
 HNZ  plan-3  CAM  0.020
 HNZ  plan-3  CAN  0.020
 HNZ  plan-3  CAO  0.020
 HNZ  plan-3  CBI  0.020
 HNZ  plan-3  NAH  0.020
 HNZ  plan-3  H4   0.020
 HNZ  plan-3  H5   0.020
 HNZ  plan-3  H6   0.020
 HNZ  plan-3  H7   0.020
 HNZ  plan-4  CAR  0.020
 HNZ  plan-4  CAT  0.020
 HNZ  plan-4  CAV  0.020
 HNZ  plan-4  NAQ  0.020
 HNZ  plan-4  NAS  0.020
 HNZ  plan-4  NAU  0.020
 HNZ  plan-4  NAW  0.020
 HNZ  plan-4  NAX  0.020
 HNZ  plan-4  NBC  0.020
 HNZ  plan-5  CAE  0.020
 HNZ  plan-5  CAG  0.020
 HNZ  plan-5  CAJ  0.020
 HNZ  plan-5  NAH  0.020
 HNZ  plan-5  OAI  0.020
 HNZ  plan-5  H22  0.020

