# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:06:44 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6
#
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
 DZ6  DZ6  3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide  ligand  81  44  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZ6
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
 DZ6  CBN  C  CH2   0  -0.316   7.0402   1.1079  -1.2765
 DZ6  CBO  C  CH2   0  -0.278   8.2599   1.2380  -2.1697
 DZ6  NBP  N  NT    0  -0.412   9.4821   1.0884  -1.4092
 DZ6  CBS  C  CH3   0  -0.519  10.6515   1.2842  -2.2348
 DZ6  CBQ  C  CH2   0  -0.284   9.4984  -0.2037  -0.7556
 DZ6  CBR  C  CH2   0  -0.308   8.2979  -0.3574   0.1561
 DZ6  NBM  N  NT    0  -0.522   7.0589  -0.1662  -0.5869
 DZ6  CBE  C  CR6   0   0.410   5.8835  -0.6016   0.0225
 DZ6  CBD  C  CR16  0  -0.507   4.7643   0.2158   0.1446
 DZ6  CBF  C  CR16  0  -0.433   5.7955  -1.9162   0.5075
 DZ6  CBG  C  CR6   0   0.210   4.6327  -2.3930   1.0842
 DZ6  CBI  C  CH1   0  -0.330   4.5719  -3.8233   1.5724
 DZ6  CBK  C  CH3   0  -0.642   4.3785  -3.8910   3.0869
 DZ6  CBJ  C  CH3   0  -0.645   3.4903  -4.6227   0.8453
 DZ6  CBH  C  CR16  0  -0.423   3.5117  -1.5662   1.1956
 DZ6  CBC  C  CR6   0   0.440   3.5834  -0.2631   0.7215
 DZ6  NBA  N  NH1   0  -0.744   2.5298   0.6599   0.7835
 DZ6  CAZ  C  C     0   0.481   1.3022   0.5379   1.3427
 DZ6  OBB  O  O     0  -0.451   0.8690  -0.4765   1.8589
 DZ6  CAW  C  CR6   0  -0.086   0.4975   1.8017   1.2941
 DZ6  CAX  C  CR6   0   0.073  -0.8130   1.7918   0.8070
 DZ6  CAY  C  CH3   0  -0.754  -1.4462   0.5610   0.2280
 DZ6  CAV  C  CR16  0  -0.263   1.0644   2.9662   1.8060
 DZ6  CAU  C  CR16  0  -0.253   0.3353   4.1439   1.8564
 DZ6  CAT  C  CR16  0  -0.300  -0.9631   4.1590   1.3870
 DZ6  CAS  C  CR6   0  -0.111  -1.5374   2.9962   0.8630
 DZ6  CAR  C  CSP   0   0.166  -2.8733   3.0525   0.3821
 DZ6  CAQ  C  CSP   0   0.076  -4.0089   3.1134  -0.0280
 DZ6  CAP  C  CR5   0   0.092  -5.3219   3.1244  -0.5126
 DZ6  CAO  C  CR15  0  -0.219  -6.1868   4.1486  -0.8805
 DZ6  NAN  N  N     0  -0.447  -7.3635   3.6750  -1.3079
 DZ6  CAK  C  CR56  0   0.439  -7.2648   2.3554  -1.2195
 DZ6  CAJ  C  CR16  0  -0.137  -8.1735   1.3214  -1.5120
 DZ6  NAI  N  N     0  -0.398  -7.8718   0.0675  -1.3545
 DZ6  NAL  N  N     0  -0.522  -6.0345   1.9756  -0.7397
 DZ6  CAM  C  CR16  0  -0.015  -5.7126   0.6683  -0.5534
 DZ6  CAH  C  CR6   0   0.148  -6.6393  -0.2806  -0.8844
 DZ6  CAD  C  CR6   0   0.041  -6.3625  -1.7153  -0.7276
 DZ6  CAC  C  CR16  0  -0.277  -7.4091  -2.6327  -0.6129
 DZ6  CAB  C  CR16  0  -0.312  -7.1701  -3.9818  -0.4381
 DZ6  CAA  C  CR6   0   0.308  -5.8612  -4.4799  -0.3777
 DZ6  NAG  N  NH2   0  -0.856  -5.6209  -5.8103  -0.1512
 DZ6  CAF  C  CR16  0  -0.308  -4.8072  -3.5650  -0.5124
 DZ6  CAE  C  CR16  0  -0.314  -5.0598  -2.2183  -0.6848
 DZ6  H1   H  HCH2  0   0.212   7.0082   1.9564  -0.5750
 DZ6  H2   H  HCH2  0   0.252   6.1501   1.1668  -1.9045
 DZ6  H3   H  HCH2  0   0.193   8.1933   0.4917  -2.9818
 DZ6  H4   H  HCH2  0   0.241   8.2458   2.2246  -2.6392
 DZ6  H6   H  HCH3  0   0.234  10.6293   2.2772  -2.6863
 DZ6  H7   H  HCH3  0   0.234  11.5552   1.2139  -1.6275
 DZ6  H8   H  HCH3  0   0.193  10.7346   0.5472  -3.0491
 DZ6  H9   H  HCH2  0   0.194   9.5078  -1.0313  -1.4868
 DZ6  H10  H  HCH2  0   0.240  10.4069  -0.2914  -0.1547
 DZ6  H11  H  HCH2  0   0.255   8.3210  -1.3505   0.6004
 DZ6  H12  H  HCH2  0   0.216   8.3682   0.3710   0.9778
 DZ6  H13  H  HCR6  0   0.278   4.7968   1.2457  -0.1868
 DZ6  H14  H  HCR6  0   0.252   6.6400  -2.5868   0.4041
 DZ6  H15  H  HCH1  0   0.239   5.5362  -4.2842   1.3385
 DZ6  H16  H  HCH3  0   0.219   3.4177  -3.4669   3.3835
 DZ6  H17  H  HCH3  0   0.229   4.4017  -4.9268   3.4305
 DZ6  H18  H  HCH3  0   0.230   5.1626  -3.3460   3.6140
 DZ6  H19  H  HCH3  0   0.218   2.4898  -4.2699   1.1013
 DZ6  H20  H  HCH3  0   0.231   3.6029  -4.5534  -0.2372
 DZ6  H21  H  HCH3  0   0.230   3.5451  -5.6768   1.1217
 DZ6  H22  H  HCR6  0   0.265   2.6022  -1.9449   1.6330
 DZ6  H23  H  HNH1  0   0.422   2.7237   1.5460   0.3413
 DZ6  H24  H  HCH3  0   0.261  -1.9646  -0.0113   0.9994
 DZ6  H25  H  HCH3  0   0.246  -2.1785   0.8245  -0.5341
 DZ6  H26  H  HCH3  0   0.260  -0.7194  -0.1011  -0.2373
 DZ6  H27  H  HCR6  0   0.274   2.0777   2.9525   2.1882
 DZ6  H28  H  HCR6  0   0.271   0.7783   5.0430   2.2618
 DZ6  H29  H  HCR6  0   0.267  -1.5455   5.0702   1.4183
 DZ6  H30  H  HCR5  0   0.281  -5.9690   5.2052  -0.8421
 DZ6  H31  H  HCR6  0   0.289  -9.1592   1.5772  -1.8840
 DZ6  H32  H  HCR6  0   0.298  -4.7419   0.4599  -0.1301
 DZ6  H33  H  HCR6  0   0.252  -8.4323  -2.2833  -0.6550
 DZ6  H34  H  HCR6  0   0.259  -8.0063  -4.6644  -0.3445
 DZ6  H35  H  HNH2  0   0.384  -6.3625  -6.4477  -0.3917
 DZ6  H36  H  HNH2  0   0.384  -4.7138  -6.1576  -0.4164
 DZ6  H37  H  HCR6  0   0.261  -3.7832  -3.9180  -0.4937
 DZ6  H38  H  HCR6  0   0.238  -4.2112  -1.5571  -0.8137

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
 DZ6  CBN  CBO  single    1.517  0.020  1.517
 DZ6  CBN  NBM  single    1.449  0.020  1.449
 DZ6  CBO  NBP  single    1.447  0.020  1.447
 DZ6  NBP  CBS  single    1.445  0.020  1.445
 DZ6  NBP  CBQ  single    1.448  0.020  1.448
 DZ6  CBQ  CBR  single    1.515  0.020  1.515
 DZ6  CBR  NBM  single    1.457  0.020  1.457
 DZ6  CBE  CBD  aromatic  1.391  0.020  1.391
 DZ6  CBE  CBF  aromatic  1.404  0.020  1.404
 DZ6  CBD  CBC  aromatic  1.399  0.020  1.399
 DZ6  CBF  CBG  aromatic  1.383  0.020  1.383
 DZ6  CBG  CBI  single    1.512  0.020  1.512
 DZ6  CBG  CBH  aromatic  1.397  0.020  1.397
 DZ6  CBI  CBK  single    1.528  0.020  1.528
 DZ6  CBI  CBJ  single    1.529  0.020  1.529
 DZ6  CBH  CBC  aromatic  1.389  0.020  1.389
 DZ6  CBC  NBA  single    1.402  0.020  1.402
 DZ6  NBA  CAZ  single    1.354  0.020  1.354
 DZ6  CAZ  OBB  double    1.218  0.020  1.218
 DZ6  CAZ  CAW  single    1.499  0.020  1.499
 DZ6  CAW  CAX  aromatic  1.398  0.020  1.398
 DZ6  CAW  CAV  aromatic  1.393  0.020  1.393
 DZ6  CAX  CAY  single    1.500  0.020  1.500
 DZ6  CAX  CAS  aromatic  1.406  0.020  1.406
 DZ6  CAV  CAU  aromatic  1.386  0.020  1.386
 DZ6  CAU  CAT  aromatic  1.381  0.020  1.381
 DZ6  CAT  CAS  aromatic  1.399  0.020  1.399
 DZ6  CAS  CAR  single    1.421  0.020  1.421
 DZ6  CAR  CAQ  triple    1.209  0.020  1.209
 DZ6  CAQ  CAP  single    1.400  0.020  1.400
 DZ6  CAP  CAO  aromatic  1.390  0.020  1.390
 DZ6  CAP  NAL  aromatic  1.371  0.020  1.371
 DZ6  CAO  NAN  aromatic  1.339  0.020  1.339
 DZ6  NAN  CAK  aromatic  1.326  0.020  1.326
 DZ6  CAK  CAJ  aromatic  1.407  0.020  1.407
 DZ6  CAK  NAL  aromatic  1.374  0.020  1.374
 DZ6  CAJ  NAI  aromatic  1.299  0.020  1.299
 DZ6  NAI  CAH  aromatic  1.364  0.020  1.364
 DZ6  NAL  CAM  aromatic  1.359  0.020  1.359
 DZ6  CAM  CAH  aromatic  1.367  0.020  1.367
 DZ6  CAH  CAD  single    1.470  0.020  1.470
 DZ6  CAD  CAC  aromatic  1.396  0.020  1.396
 DZ6  CAD  CAE  aromatic  1.397  0.020  1.397
 DZ6  CAC  CAB  aromatic  1.381  0.020  1.381
 DZ6  CAB  CAA  aromatic  1.402  0.020  1.402
 DZ6  CAA  NAG  single    1.371  0.020  1.371
 DZ6  CAA  CAF  aromatic  1.402  0.020  1.402
 DZ6  CAF  CAE  aromatic  1.381  0.020  1.381
 DZ6  CBE  NBM  single    1.394  0.020  1.394
 DZ6  CBN  H1   single    0.970  0.020  1.090
 DZ6  CBN  H2   single    0.970  0.020  1.090
 DZ6  CBO  H3   single    0.970  0.020  1.090
 DZ6  CBO  H4   single    0.970  0.020  1.090
 DZ6  CBS  H6   single    0.970  0.020  1.090
 DZ6  CBS  H7   single    0.970  0.020  1.090
 DZ6  CBS  H8   single    0.970  0.020  1.090
 DZ6  CBQ  H9   single    0.970  0.020  1.090
 DZ6  CBQ  H10  single    0.970  0.020  1.090
 DZ6  CBR  H11  single    0.970  0.020  1.090
 DZ6  CBR  H12  single    0.970  0.020  1.090
 DZ6  CBD  H13  single    0.930  0.020  1.080
 DZ6  CBF  H14  single    0.930  0.020  1.080
 DZ6  CBI  H15  single    0.970  0.020  1.090
 DZ6  CBK  H16  single    0.970  0.020  1.090
 DZ6  CBK  H17  single    0.970  0.020  1.090
 DZ6  CBK  H18  single    0.970  0.020  1.090
 DZ6  CBJ  H19  single    0.970  0.020  1.090
 DZ6  CBJ  H20  single    0.970  0.020  1.090
 DZ6  CBJ  H21  single    0.970  0.020  1.090
 DZ6  CBH  H22  single    0.930  0.020  1.080
 DZ6  NBA  H23  single    0.860  0.020  1.020
 DZ6  CAY  H24  single    0.970  0.020  1.090
 DZ6  CAY  H25  single    0.970  0.020  1.090
 DZ6  CAY  H26  single    0.970  0.020  1.090
 DZ6  CAV  H27  single    0.930  0.020  1.080
 DZ6  CAU  H28  single    0.930  0.020  1.080
 DZ6  CAT  H29  single    0.930  0.020  1.080
 DZ6  CAO  H30  single    0.930  0.020  1.080
 DZ6  CAJ  H31  single    0.930  0.020  1.080
 DZ6  CAM  H32  single    0.930  0.020  1.080
 DZ6  CAC  H33  single    0.930  0.020  1.080
 DZ6  CAB  H34  single    0.930  0.020  1.080
 DZ6  NAG  H35  single    0.890  0.020  1.040
 DZ6  NAG  H36  single    0.890  0.020  1.040
 DZ6  CAF  H37  single    0.930  0.020  1.080
 DZ6  CAE  H38  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
 DZ6  H2   CBN  H1   107.54  3.000
 DZ6  H2   CBN  NBM  109.39  3.000
 DZ6  H1   CBN  NBM  112.01  3.000
 DZ6  H2   CBN  CBO  108.20  3.000
 DZ6  H1   CBN  CBO  109.40  3.000
 DZ6  NBM  CBN  CBO  110.19  3.000
 DZ6  H4   CBO  H3   107.06  3.000
 DZ6  H4   CBO  NBP  109.27  3.000
 DZ6  H3   CBO  NBP  111.54  3.000
 DZ6  H4   CBO  CBN  108.66  3.000
 DZ6  H3   CBO  CBN  109.05  3.000
 DZ6  NBP  CBO  CBN  111.14  3.000
 DZ6  CBQ  NBP  CBS  111.70  3.000
 DZ6  CBQ  NBP  CBO  109.81  3.000
 DZ6  CBS  NBP  CBO  111.67  3.000
 DZ6  H8   CBS  H7   107.82  3.000
 DZ6  H8   CBS  H6   107.73  3.000
 DZ6  H7   CBS  H6   107.80  3.000
 DZ6  H8   CBS  NBP  113.13  3.000
 DZ6  H7   CBS  NBP  110.10  3.000
 DZ6  H6   CBS  NBP  110.08  3.000
 DZ6  H10  CBQ  H9   107.27  3.000
 DZ6  H10  CBQ  CBR  108.65  3.000
 DZ6  H9   CBQ  CBR  109.21  3.000
 DZ6  H10  CBQ  NBP  109.22  3.000
 DZ6  H9   CBQ  NBP  111.71  3.000
 DZ6  CBR  CBQ  NBP  110.68  3.000
 DZ6  H12  CBR  H11  107.33  3.000
 DZ6  H12  CBR  NBM  110.38  3.000
 DZ6  H11  CBR  NBM  110.24  3.000
 DZ6  H12  CBR  CBQ  109.36  3.000
 DZ6  H11  CBR  CBQ  108.75  3.000
 DZ6  NBM  CBR  CBQ  110.70  3.000
 DZ6  CBE  NBM  CBR  116.94  3.000
 DZ6  CBE  NBM  CBN  118.16  3.000
 DZ6  CBR  NBM  CBN  111.66  3.000
 DZ6  CBF  CBE  CBD  118.00  3.000
 DZ6  CBF  CBE  NBM  119.76  3.000
 DZ6  CBD  CBE  NBM  122.22  3.000
 DZ6  H13  CBD  CBC  118.51  3.000
 DZ6  H13  CBD  CBE  120.53  3.000
 DZ6  CBC  CBD  CBE  120.94  3.000
 DZ6  H14  CBF  CBG  118.81  3.000
 DZ6  H14  CBF  CBE  119.85  3.000
 DZ6  CBG  CBF  CBE  121.31  3.000
 DZ6  CBH  CBG  CBI  120.10  3.000
 DZ6  CBH  CBG  CBF  120.26  3.000
 DZ6  CBI  CBG  CBF  119.64  3.000
 DZ6  H15  CBI  CBJ  107.54  3.000
 DZ6  H15  CBI  CBK  107.74  3.000
 DZ6  CBJ  CBI  CBK  111.01  3.000
 DZ6  H15  CBI  CBG  107.09  3.000
 DZ6  CBJ  CBI  CBG  111.68  3.000
 DZ6  CBK  CBI  CBG  111.53  3.000
 DZ6  H18  CBK  H17  107.87  3.000
 DZ6  H18  CBK  H16  107.90  3.000
 DZ6  H17  CBK  H16  107.58  3.000
 DZ6  H18  CBK  CBI  111.45  3.000
 DZ6  H17  CBK  CBI  110.57  3.000
 DZ6  H16  CBK  CBI  111.31  3.000
 DZ6  H21  CBJ  H20  107.92  3.000
 DZ6  H21  CBJ  H19  107.39  3.000
 DZ6  H20  CBJ  H19  107.87  3.000
 DZ6  H21  CBJ  CBI  110.44  3.000
 DZ6  H20  CBJ  CBI  111.46  3.000
 DZ6  H19  CBJ  CBI  111.59  3.000
 DZ6  H22  CBH  CBC  120.79  3.000
 DZ6  H22  CBH  CBG  120.09  3.000
 DZ6  CBC  CBH  CBG  119.12  3.000
 DZ6  NBA  CBC  CBH  124.32  3.000
 DZ6  NBA  CBC  CBD  115.30  3.000
 DZ6  CBH  CBC  CBD  120.38  3.000
 DZ6  H23  NBA  CAZ  115.73  3.000
 DZ6  H23  NBA  CBC  114.47  3.000
 DZ6  CAZ  NBA  CBC  129.80  3.000
 DZ6  CAW  CAZ  OBB  121.67  3.000
 DZ6  CAW  CAZ  NBA  113.40  3.000
 DZ6  OBB  CAZ  NBA  124.92  3.000
 DZ6  CAV  CAW  CAX  121.03  3.000
 DZ6  CAV  CAW  CAZ  118.33  3.000
 DZ6  CAX  CAW  CAZ  120.56  3.000
 DZ6  CAS  CAX  CAY  120.03  3.000
 DZ6  CAS  CAX  CAW  117.57  3.000
 DZ6  CAY  CAX  CAW  122.40  3.000
 DZ6  H26  CAY  H25  107.29  3.000
 DZ6  H26  CAY  H24  107.49  3.000
 DZ6  H25  CAY  H24  107.58  3.000
 DZ6  H26  CAY  CAX  112.49  3.000
 DZ6  H25  CAY  CAX  110.81  3.000
 DZ6  H24  CAY  CAX  110.97  3.000
 DZ6  H27  CAV  CAU  119.35  3.000
 DZ6  H27  CAV  CAW  120.00  3.000
 DZ6  CAU  CAV  CAW  120.64  3.000
 DZ6  H28  CAU  CAT  120.25  3.000
 DZ6  H28  CAU  CAV  120.30  3.000
 DZ6  CAT  CAU  CAV  119.44  3.000
 DZ6  H29  CAT  CAS  119.34  3.000
 DZ6  H29  CAT  CAU  120.37  3.000
 DZ6  CAS  CAT  CAU  120.29  3.000
 DZ6  CAR  CAS  CAT  118.67  3.000
 DZ6  CAR  CAS  CAX  120.31  3.000
 DZ6  CAT  CAS  CAX  121.02  3.000
 DZ6  CAQ  CAR  CAS  180.00  3.000
 DZ6  CAP  CAQ  CAR  180.00  3.000
 DZ6  NAL  CAP  CAO  104.49  3.000
 DZ6  NAL  CAP  CAQ  122.58  3.000
 DZ6  CAO  CAP  CAQ  132.93  3.000
 DZ6  H30  CAO  NAN  122.35  3.000
 DZ6  H30  CAO  CAP  125.89  3.000
 DZ6  NAN  CAO  CAP  111.77  3.000
 DZ6  CAK  NAN  CAO  105.39  3.000
 DZ6  NAL  CAK  CAJ  116.59  3.000
 DZ6  NAL  CAK  NAN  111.40  3.000
 DZ6  CAJ  CAK  NAN  132.01  3.000
 DZ6  H31  CAJ  NAI  118.71  3.000
 DZ6  H31  CAJ  CAK  119.01  3.000
 DZ6  NAI  CAJ  CAK  122.28  3.000
 DZ6  CAH  NAI  CAJ  119.85  3.000
 DZ6  CAM  NAL  CAK  121.72  3.000
 DZ6  CAM  NAL  CAP  131.32  3.000
 DZ6  CAK  NAL  CAP  106.96  3.000
 DZ6  H32  CAM  CAH  124.79  3.000
 DZ6  H32  CAM  NAL  116.90  3.000
 DZ6  CAH  CAM  NAL  118.29  3.000
 DZ6  CAD  CAH  CAM  121.62  3.000
 DZ6  CAD  CAH  NAI  117.13  3.000
 DZ6  CAM  CAH  NAI  121.25  3.000
 DZ6  CAE  CAD  CAC  117.37  3.000
 DZ6  CAE  CAD  CAH  122.03  3.000
 DZ6  CAC  CAD  CAH  120.59  3.000
 DZ6  H33  CAC  CAB  118.95  3.000
 DZ6  H33  CAC  CAD  119.57  3.000
 DZ6  CAB  CAC  CAD  121.49  3.000
 DZ6  H34  CAB  CAA  119.55  3.000
 DZ6  H34  CAB  CAC  119.51  3.000
 DZ6  CAA  CAB  CAC  120.94  3.000
 DZ6  CAF  CAA  NAG  121.16  3.000
 DZ6  CAF  CAA  CAB  117.77  3.000
 DZ6  NAG  CAA  CAB  121.04  3.000
 DZ6  H36  NAG  H35  112.47  3.000
 DZ6  H36  NAG  CAA  116.69  3.000
 DZ6  H35  NAG  CAA  116.47  3.000
 DZ6  H37  CAF  CAE  119.53  3.000
 DZ6  H37  CAF  CAA  119.75  3.000
 DZ6  CAE  CAF  CAA  120.72  3.000
 DZ6  H38  CAE  CAF  117.82  3.000
 DZ6  H38  CAE  CAD  120.46  3.000
 DZ6  CAF  CAE  CAD  121.70  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
 DZ6  CONST_01  CBH  CBC  CBD  CBE    0.00   0.0  0
 DZ6  CONST_02  CBH  CBG  CBF  CBE    0.00   0.0  0
 DZ6  CONST_03  CBG  CBF  CBE  CBD    0.00   0.0  0
 DZ6  CONST_04  CBG  CBH  CBC  CBD    0.00   0.0  0
 DZ6  CONST_05  CBC  CBD  CBE  CBF    0.00   0.0  0
 DZ6  CONST_06  CBC  CBH  CBG  CBF    0.00   0.0  0
 DZ6  CONST_07  CAT  CAS  CAX  CAW    0.00   0.0  0
 DZ6  CONST_08  CAT  CAU  CAV  CAW    0.00   0.0  0
 DZ6  CONST_09  CAU  CAV  CAW  CAX    0.00   0.0  0
 DZ6  CONST_10  CAU  CAT  CAS  CAX    0.00   0.0  0
 DZ6  CONST_11  CAS  CAX  CAW  CAV    0.00   0.0  0
 DZ6  CONST_12  CAS  CAT  CAU  CAV    0.00   0.0  0
 DZ6  CONST_13  CAK  NAN  CAO  CAP    0.00   0.0  0
 DZ6  CONST_14  NAN  CAK  NAL  CAP    0.00   0.0  0
 DZ6  CONST_15  CAJ  CAK  NAL  CAP  180.00   0.0  0
 DZ6  CONST_16  CAH  CAM  NAL  CAP  180.00   0.0  0
 DZ6  CONST_17  CAK  NAL  CAP  CAO    0.00   0.0  0
 DZ6  CONST_18  CAM  NAL  CAP  CAO  180.00   0.0  0
 DZ6  CONST_19  CAJ  CAK  NAN  CAO  180.00   0.0  0
 DZ6  CONST_20  NAL  CAK  NAN  CAO    0.00   0.0  0
 DZ6  CONST_21  NAL  CAP  CAO  NAN    0.00   0.0  0
 DZ6  CONST_22  NAI  CAJ  CAK  NAN  180.00   0.0  0
 DZ6  CONST_23  CAM  NAL  CAK  NAN  180.00   0.0  0
 DZ6  CONST_24  CAH  NAI  CAJ  CAK    0.00   0.0  0
 DZ6  CONST_25  CAH  CAM  NAL  CAK    0.00   0.0  0
 DZ6  CONST_26  CAM  NAL  CAK  CAJ    0.00   0.0  0
 DZ6  CONST_27  CAM  CAH  NAI  CAJ    0.00   0.0  0
 DZ6  CONST_28  CAD  CAH  NAI  CAJ  180.00   0.0  0
 DZ6  CONST_29  NAL  CAK  CAJ  NAI    0.00   0.0  0
 DZ6  CONST_30  NAL  CAM  CAH  NAI    0.00   0.0  0
 DZ6  CONST_33  CAD  CAH  CAM  NAL  180.00   0.0  0
 DZ6  CONST_36  CAB  CAC  CAD  CAH  180.00   0.0  0
 DZ6  CONST_37  CAF  CAE  CAD  CAH  180.00   0.0  0
 DZ6  CONST_38  CAA  CAB  CAC  CAD    0.00   0.0  0
 DZ6  CONST_39  CAA  CAF  CAE  CAD    0.00   0.0  0
 DZ6  CONST_40  CAF  CAE  CAD  CAC    0.00   0.0  0
 DZ6  CONST_41  CAF  CAA  CAB  CAC    0.00   0.0  0
 DZ6  CONST_42  CAE  CAD  CAC  CAB    0.00   0.0  0
 DZ6  CONST_43  CAE  CAF  CAA  CAB    0.00   0.0  0
 DZ6  CONST_44  CBC  CBD  CBE  NBM  180.00   0.0  0
 DZ6  CONST_45  CBG  CBF  CBE  NBM  180.00   0.0  0
 DZ6  CONST_46  NBA  CBC  CBD  CBE  180.00   0.0  0
 DZ6  CONST_47  CBI  CBG  CBF  CBE  180.00   0.0  0
 DZ6  CONST_48  NBA  CBC  CBH  CBG  180.00   0.0  0
 DZ6  CONST_49  CBC  CBH  CBG  CBI  180.00   0.0  0
 DZ6  CONST_50  CAS  CAX  CAW  CAZ  180.00   0.0  0
 DZ6  CONST_51  CAU  CAV  CAW  CAZ  180.00   0.0  0
 DZ6  CONST_52  CAR  CAS  CAX  CAW  180.00   0.0  0
 DZ6  CONST_53  CAV  CAW  CAX  CAY  180.00   0.0  0
 DZ6  CONST_54  CAT  CAS  CAX  CAY  180.00   0.0  0
 DZ6  CONST_55  CAR  CAS  CAT  CAU  180.00   0.0  0
 DZ6  CONST_56  NAN  CAO  CAP  CAQ  180.00   0.0  0
 DZ6  CONST_57  CAK  NAL  CAP  CAQ  180.00   0.0  0
 DZ6  CONST_58  CAM  NAL  CAP  CAQ    0.00   0.0  0
 DZ6  CONST_59  NAG  CAA  CAB  CAC  180.00   0.0  0
 DZ6  CONST_60  CAE  CAF  CAA  NAG  180.00   0.0  0
 DZ6  CONST_61  H13  CBD  CBE  NBM    0.00   0.0  0
 DZ6  CONST_62  H14  CBF  CBE  NBM    0.00   0.0  0
 DZ6  CONST_63  H22  CBH  CBC  CBD  180.00   0.0  0
 DZ6  CONST_64  H28  CAU  CAV  CAW  180.00   0.0  0
 DZ6  CONST_65  H27  CAV  CAW  CAX  180.00   0.0  0
 DZ6  CONST_66  H29  CAT  CAS  CAX  180.00   0.0  0
 DZ6  CONST_67  H32  CAM  NAL  CAP    0.00   0.0  0
 DZ6  CONST_68  H31  CAJ  CAK  NAN    0.00   0.0  0
 DZ6  CONST_69  H30  CAO  NAN  CAK  180.00   0.0  0
 DZ6  CONST_70  H33  CAC  CAD  CAH    0.00   0.0  0
 DZ6  CONST_71  H38  CAE  CAD  CAH    0.00   0.0  0
 DZ6  CONST_72  H34  CAB  CAC  CAD  180.00   0.0  0
 DZ6  CONST_73  H37  CAF  CAE  CAD  180.00   0.0  0
 DZ6  CONST_74  CAW  CAZ  NBA  CBC  180.00   0.0  0
 DZ6  CONST_75  CAZ  NBA  CBC  CBD  180.00   0.0  0
 DZ6  CONST_76  CAZ  NBA  CBC  CBH    0.00   0.0  0
 DZ6  CONST_77  H23  NBA  CBC  CBD    0.00   0.0  0
 DZ6  CONST_80  OBB  CAZ  NBA  CBC    0.00   0.0  0
 DZ6  Var_01    CBQ  NBP  CBO  CBN   58.74  30.0  1
 DZ6  Var_02    CBQ  CBR  NBM  CBN  -55.23  30.0  1
 DZ6  Var_03    CBD  CBE  NBM  CBN   -8.86  30.0  3
 DZ6  Var_04    CBR  NBM  CBN  CBO   55.08  30.0  1
 DZ6  Var_05    CBR  CBQ  NBP  CBO  -58.33  30.0  1
 DZ6  Var_06    NBM  CBN  CBO  NBP  -57.03  30.0  1
 DZ6  Var_07    NBM  CBR  CBQ  NBP   56.61  30.0  1
 DZ6  Var_08    CBK  CBI  CBG  CBF  115.92  30.0  2
 DZ6  Var_09    CAX  CAW  CAZ  NBA  129.66  30.0  2
 DZ6  Var_10    H6   CBS  NBP  CBO   58.54  30.0  3
 DZ6  Var_11    H24  CAY  CAX  CAW   90.79  30.0  2
 DZ6  Var_12    H16  CBK  CBI  CBG   64.16  30.0  3
 DZ6  Var_13    H19  CBJ  CBI  CBG  -67.62  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
 DZ6  plan-1  NBM  0.020
 DZ6  plan-1  CBE  0.020
 DZ6  plan-1  CBD  0.020
 DZ6  plan-1  CBF  0.020
 DZ6  plan-1  CBG  0.020
 DZ6  plan-1  CBI  0.020
 DZ6  plan-1  CBH  0.020
 DZ6  plan-1  CBC  0.020
 DZ6  plan-1  NBA  0.020
 DZ6  plan-1  H13  0.020
 DZ6  plan-1  H14  0.020
 DZ6  plan-1  H22  0.020
 DZ6  plan-2  CAZ  0.020
 DZ6  plan-2  CAW  0.020
 DZ6  plan-2  CAX  0.020
 DZ6  plan-2  CAY  0.020
 DZ6  plan-2  CAV  0.020
 DZ6  plan-2  CAU  0.020
 DZ6  plan-2  CAT  0.020
 DZ6  plan-2  CAS  0.020
 DZ6  plan-2  CAR  0.020
 DZ6  plan-2  CAQ  0.020
 DZ6  plan-2  H27  0.020
 DZ6  plan-2  H28  0.020
 DZ6  plan-2  H29  0.020
 DZ6  plan-3  CAH  0.020
 DZ6  plan-3  CAD  0.020
 DZ6  plan-3  CAC  0.020
 DZ6  plan-3  CAB  0.020
 DZ6  plan-3  CAA  0.020
 DZ6  plan-3  NAG  0.020
 DZ6  plan-3  CAF  0.020
 DZ6  plan-3  CAE  0.020
 DZ6  plan-3  H33  0.020
 DZ6  plan-3  H34  0.020
 DZ6  plan-3  H37  0.020
 DZ6  plan-3  H38  0.020
 DZ6  plan-4  CAR  0.020
 DZ6  plan-4  CAQ  0.020
 DZ6  plan-4  CAP  0.020
 DZ6  plan-4  CAO  0.020
 DZ6  plan-4  NAN  0.020
 DZ6  plan-4  CAK  0.020
 DZ6  plan-4  CAJ  0.020
 DZ6  plan-4  NAI  0.020
 DZ6  plan-4  NAL  0.020
 DZ6  plan-4  CAM  0.020
 DZ6  plan-4  CAH  0.020
 DZ6  plan-4  CAD  0.020
 DZ6  plan-4  H30  0.020
 DZ6  plan-4  H31  0.020
 DZ6  plan-4  H32  0.020
 DZ6  plan-5  CAA  0.020
 DZ6  plan-5  NAG  0.020
 DZ6  plan-5  H35  0.020
 DZ6  plan-5  H36  0.020
 DZ6  plan-6  CBC  0.020
 DZ6  plan-6  NBA  0.020
 DZ6  plan-6  CAZ  0.020
 DZ6  plan-6  OBB  0.020
 DZ6  plan-6  CAW  0.020
 DZ6  plan-6  H23  0.020

