# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:15:53 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)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
 DZC  DZC  3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide  ligand  63  38  .  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_DZC
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
 DZC  CAA  C  CR16  0  -0.151   -9.2583  -2.5073  -0.0540
 DZC  CAC  C  CR16  0  -0.125  -10.0870  -1.1142   1.5562
 DZC  CAD  C  CR56  0   0.436   -8.8523  -0.4400   1.6337
 DZC  CAF  C  CR16  0  -0.028   -8.0354  -1.9189  -0.0490
 DZC  CAH  C  CR15  0  -0.220   -7.1805   0.7997   2.0349
 DZC  CAI  C  CR5   0   0.092   -6.7515  -0.0847   1.0541
 DZC  CAJ  C  CSP   0   0.091   -5.5248  -0.2391   0.3972
 DZC  CAK  C  CSP   0   0.163   -4.4709  -0.3840  -0.1765
 DZC  CAL  C  CR6   0  -0.109   -3.2439  -0.5797  -0.8664
 DZC  CAM  C  CR16  0  -0.285   -3.1778  -1.6004  -1.8221
 DZC  CAN  C  CR16  0  -0.255   -2.0051  -1.8382  -2.5100
 DZC  CAO  C  CR16  0  -0.261   -0.8907  -1.0558  -2.2483
 DZC  CAP  C  CR6   0  -0.088   -0.9527  -0.0304  -1.3091
 DZC  CAQ  C  CR6   0   0.046   -2.1267   0.2283  -0.5943
 DZC  CAR  C  CH3   0  -0.746   -2.2034   1.3122   0.4401
 DZC  CAS  C  C     0   0.489    0.2507   0.8437  -1.1326
 DZC  CAV  C  CR6   0   0.457    2.7002   0.6167  -0.7430
 DZC  CAW  C  CR16  0  -0.482    3.6565  -0.3405  -0.4046
 DZC  CAX  C  CR6   0   0.419    5.0024  -0.0071  -0.2485
 DZC  CAY  C  CR16  0  -0.375    5.3750   1.3267  -0.4617
 DZC  CAZ  C  CR6   0  -0.154    4.4199   2.2636  -0.8101
 DZC  NAB  N  N     0  -0.370  -10.2844  -2.1114   0.7430
 DZC  NAE  N  N     0  -0.509   -7.8417  -0.8775   0.8067
 DZC  NAG  N  N     0  -0.446   -8.4551   0.5787   2.3817
 DZC  NAT  N  NH1   0  -0.747    1.3897   0.1507  -0.8793
 DZC  OAU  O  O     0  -0.447    0.1858   2.0548  -1.2315
 DZC  CBA  C  CR16  0  -0.411    3.0763   1.9404  -0.9532
 DZC  CBB  C  CT    0   1.049    4.8787   3.6755  -1.0188
 DZC  CBD  C  CH2   0  -0.311    7.1900  -1.0046  -0.6321
 DZC  CBE  C  CH2   0  -0.284    8.2620  -1.7532   0.1331
 DZC  CBG  C  CH2   0  -0.279    6.6045  -2.9805   1.2953
 DZC  CBH  C  CH2   0  -0.321    5.5019  -2.2545   0.5477
 DZC  CBI  C  CH3   0  -0.519    8.8357  -3.8367   1.1636
 DZC  NBC  N  NT    0  -0.524    5.9542  -0.9396   0.1385
 DZC  NBF  N  NT    0  -0.413    7.8043  -3.0784   0.4927
 DZC  FBJ  F  F     0  -0.301    3.8843   4.5056  -1.3440
 DZC  FBK  F  F     0  -0.315    5.4594   4.1769   0.0814
 DZC  FBL  F  F     0  -0.315    5.7909   3.7583  -1.9988
 DZC  H1   H  HCR6  0   0.287   -9.4453  -3.3377  -0.7205
 DZC  H2   H  HCR6  0   0.291  -10.8999  -0.7916   2.1967
 DZC  H3   H  HCR6  0   0.320   -7.2118  -2.2228  -0.6774
 DZC  H4   H  HCR5  0   0.282   -6.5872   1.5809   2.4855
 DZC  H5   H  HCR6  0   0.267   -4.0547  -2.2045  -2.0146
 DZC  H6   H  HCR6  0   0.272   -1.9570  -2.6267  -3.2479
 DZC  H7   H  HCR6  0   0.276    0.0264  -1.2337  -2.7959
 DZC  H8   H  HCH3  0   0.262   -2.3891   2.2836  -0.0199
 DZC  H9   H  HCH3  0   0.252   -3.0097   1.1262   1.1466
 DZC  H10  H  HCH3  0   0.254   -1.2799   1.3925   1.0109
 DZC  H11  H  HCR6  0   0.292    3.3300  -1.3646  -0.2777
 DZC  H12  H  HCR6  0   0.280    6.4057   1.6253  -0.3222
 DZC  H13  H  HNH1  0   0.427    1.2776  -0.8429  -0.7424
 DZC  H14  H  HCR6  0   0.288    2.3476   2.6871  -1.2164
 DZC  H15  H  HCH2  0   0.259    7.5562  -0.0035  -0.8508
 DZC  H16  H  HCH2  0   0.223    7.0118  -1.5043  -1.5950
 DZC  H17  H  HCH2  0   0.242    9.1463  -1.8372  -0.5028
 DZC  H18  H  HCH2  0   0.196    8.5540  -1.1653   1.0211
 DZC  H19  H  HCH2  0   0.195    6.7943  -2.4598   2.2503
 DZC  H20  H  HCH2  0   0.243    6.2520  -3.9845   1.5425
 DZC  H21  H  HCH2  0   0.219    5.1790  -2.8602  -0.3122
 DZC  H22  H  HCH2  0   0.256    4.6486  -2.1525   1.2192
 DZC  H23  H  HCH3  0   0.194    9.1595  -3.3801   2.1116
 DZC  H24  H  HCH3  0   0.234    8.4763  -4.8430   1.3835
 DZC  H25  H  HCH3  0   0.234    9.7119  -3.9261   0.5201

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
 DZC  FBL  CBB  single    1.341  0.020  1.341
 DZC  FBK  CBB  single    1.341  0.020  1.341
 DZC  CBB  FBJ  single    1.335  0.020  1.335
 DZC  CBB  CAZ  single    1.499  0.020  1.499
 DZC  NAG  CAH  aromatic  1.339  0.020  1.339
 DZC  NAG  CAD  aromatic  1.325  0.020  1.325
 DZC  CAH  CAI  aromatic  1.389  0.020  1.389
 DZC  CAZ  CBA  aromatic  1.389  0.020  1.389
 DZC  CAZ  CAY  aromatic  1.383  0.020  1.383
 DZC  CBA  CAV  aromatic  1.392  0.020  1.392
 DZC  CAR  CAQ  single    1.500  0.020  1.500
 DZC  CAI  CAJ  single    1.400  0.020  1.400
 DZC  CAI  NAE  aromatic  1.370  0.020  1.370
 DZC  CAY  CAX  aromatic  1.401  0.020  1.401
 DZC  CAD  CAC  aromatic  1.409  0.020  1.409
 DZC  CAD  NAE  aromatic  1.377  0.020  1.377
 DZC  CAJ  CAK  triple    1.209  0.020  1.209
 DZC  OAU  CAS  double    1.217  0.020  1.217
 DZC  CAV  NAT  single    1.398  0.020  1.398
 DZC  CAV  CAW  aromatic  1.395  0.020  1.395
 DZC  CAC  NAB  aromatic  1.302  0.020  1.302
 DZC  CAX  CAW  aromatic  1.395  0.020  1.395
 DZC  CAX  NBC  single    1.388  0.020  1.388
 DZC  NAE  CAF  aromatic  1.362  0.020  1.362
 DZC  CAS  NAT  single    1.357  0.020  1.357
 DZC  CAS  CAP  single    1.498  0.020  1.498
 DZC  CAQ  CAP  aromatic  1.399  0.020  1.399
 DZC  CAQ  CAL  aromatic  1.405  0.020  1.405
 DZC  CAK  CAL  single    1.421  0.020  1.421
 DZC  CAP  CAO  aromatic  1.392  0.020  1.392
 DZC  NBC  CBH  single    1.450  0.020  1.450
 DZC  NBC  CBD  single    1.458  0.020  1.458
 DZC  CAL  CAM  aromatic  1.400  0.020  1.400
 DZC  CBH  CBG  single    1.517  0.020  1.517
 DZC  CBD  CBE  single    1.515  0.020  1.515
 DZC  NAB  CAA  aromatic  1.358  0.020  1.358
 DZC  CAF  CAA  aromatic  1.357  0.020  1.357
 DZC  CAO  CAN  aromatic  1.387  0.020  1.387
 DZC  CAM  CAN  aromatic  1.380  0.020  1.380
 DZC  CBG  NBF  single    1.447  0.020  1.447
 DZC  CBE  NBF  single    1.447  0.020  1.447
 DZC  NBF  CBI  single    1.445  0.020  1.445
 DZC  CAA  H1   single    0.930  0.020  1.080
 DZC  CAC  H2   single    0.930  0.020  1.080
 DZC  CAF  H3   single    0.930  0.020  1.080
 DZC  CAH  H4   single    0.930  0.020  1.080
 DZC  CAM  H5   single    0.930  0.020  1.080
 DZC  CAN  H6   single    0.930  0.020  1.080
 DZC  CAO  H7   single    0.930  0.020  1.080
 DZC  CAR  H8   single    0.970  0.020  1.090
 DZC  CAR  H9   single    0.970  0.020  1.090
 DZC  CAR  H10  single    0.970  0.020  1.090
 DZC  CAW  H11  single    0.930  0.020  1.080
 DZC  CAY  H12  single    0.930  0.020  1.080
 DZC  NAT  H13  single    0.860  0.020  1.020
 DZC  CBA  H14  single    0.930  0.020  1.080
 DZC  CBD  H15  single    0.970  0.020  1.090
 DZC  CBD  H16  single    0.970  0.020  1.090
 DZC  CBE  H17  single    0.970  0.020  1.090
 DZC  CBE  H18  single    0.970  0.020  1.090
 DZC  CBG  H19  single    0.970  0.020  1.090
 DZC  CBG  H20  single    0.970  0.020  1.090
 DZC  CBH  H21  single    0.970  0.020  1.090
 DZC  CBH  H22  single    0.970  0.020  1.090
 DZC  CBI  H23  single    0.970  0.020  1.090
 DZC  CBI  H24  single    0.970  0.020  1.090
 DZC  CBI  H25  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
 DZC  H1   CAA  NAB  117.06  3.000
 DZC  H1   CAA  CAF  119.42  3.000
 DZC  NAB  CAA  CAF  123.52  3.000
 DZC  H2   CAC  NAB  118.91  3.000
 DZC  H2   CAC  CAD  118.83  3.000
 DZC  NAB  CAC  CAD  122.26  3.000
 DZC  NAG  CAD  NAE  111.30  3.000
 DZC  NAE  CAD  CAC  117.26  3.000
 DZC  NAG  CAD  CAC  131.44  3.000
 DZC  H3   CAF  NAE  118.20  3.000
 DZC  H3   CAF  CAA  124.28  3.000
 DZC  NAE  CAF  CAA  117.52  3.000
 DZC  H4   CAH  NAG  122.30  3.000
 DZC  H4   CAH  CAI  125.87  3.000
 DZC  NAG  CAH  CAI  111.83  3.000
 DZC  NAE  CAI  CAJ  123.27  3.000
 DZC  NAE  CAI  CAH  104.49  3.000
 DZC  CAJ  CAI  CAH  132.25  3.000
 DZC  CAK  CAJ  CAI  180.00  3.000
 DZC  CAL  CAK  CAJ  180.00  3.000
 DZC  CAQ  CAL  CAM  120.92  3.000
 DZC  CAM  CAL  CAK  118.20  3.000
 DZC  CAQ  CAL  CAK  120.88  3.000
 DZC  H5   CAM  CAN  120.24  3.000
 DZC  H5   CAM  CAL  119.36  3.000
 DZC  CAN  CAM  CAL  120.40  3.000
 DZC  H6   CAN  CAO  120.30  3.000
 DZC  H6   CAN  CAM  120.25  3.000
 DZC  CAO  CAN  CAM  119.45  3.000
 DZC  H7   CAO  CAP  120.00  3.000
 DZC  H7   CAO  CAN  119.51  3.000
 DZC  CAP  CAO  CAN  120.48  3.000
 DZC  CAS  CAP  CAQ  120.41  3.000
 DZC  CAQ  CAP  CAO  121.23  3.000
 DZC  CAS  CAP  CAO  118.28  3.000
 DZC  CAR  CAQ  CAP  121.93  3.000
 DZC  CAP  CAQ  CAL  117.52  3.000
 DZC  CAR  CAQ  CAL  120.55  3.000
 DZC  H10  CAR  H9   107.50  3.000
 DZC  H10  CAR  H8   107.45  3.000
 DZC  H9   CAR  H8   107.45  3.000
 DZC  H10  CAR  CAQ  111.80  3.000
 DZC  H9   CAR  CAQ  111.23  3.000
 DZC  H8   CAR  CAQ  111.18  3.000
 DZC  OAU  CAS  NAT  124.62  3.000
 DZC  NAT  CAS  CAP  113.47  3.000
 DZC  OAU  CAS  CAP  121.90  3.000
 DZC  CBA  CAV  NAT  123.76  3.000
 DZC  NAT  CAV  CAW  115.96  3.000
 DZC  CBA  CAV  CAW  120.27  3.000
 DZC  H11  CAW  CAX  120.26  3.000
 DZC  H11  CAW  CAV  118.10  3.000
 DZC  CAX  CAW  CAV  121.63  3.000
 DZC  NBC  CAX  CAY  119.98  3.000
 DZC  NBC  CAX  CAW  122.16  3.000
 DZC  CAY  CAX  CAW  117.84  3.000
 DZC  H12  CAY  CAZ  120.23  3.000
 DZC  H12  CAY  CAX  119.76  3.000
 DZC  CAZ  CAY  CAX  119.98  3.000
 DZC  CBB  CAZ  CBA  120.05  3.000
 DZC  CBA  CAZ  CAY  122.44  3.000
 DZC  CBB  CAZ  CAY  117.51  3.000
 DZC  CAC  NAB  CAA  118.38  3.000
 DZC  CAI  NAE  CAF  131.99  3.000
 DZC  CAF  NAE  CAD  121.06  3.000
 DZC  CAI  NAE  CAD  106.95  3.000
 DZC  CAH  NAG  CAD  105.43  3.000
 DZC  H13  NAT  CAV  114.79  3.000
 DZC  H13  NAT  CAS  115.77  3.000
 DZC  CAV  NAT  CAS  129.41  3.000
 DZC  H14  CBA  CAZ  121.24  3.000
 DZC  H14  CBA  CAV  120.92  3.000
 DZC  CAZ  CBA  CAV  117.83  3.000
 DZC  FBL  CBB  FBK  106.36  3.000
 DZC  FBK  CBB  FBJ  106.85  3.000
 DZC  FBL  CBB  FBJ  106.87  3.000
 DZC  FBJ  CBB  CAZ  113.04  3.000
 DZC  FBK  CBB  CAZ  111.74  3.000
 DZC  FBL  CBB  CAZ  111.59  3.000
 DZC  H16  CBD  H15  107.26  3.000
 DZC  H16  CBD  NBC  110.23  3.000
 DZC  H15  CBD  NBC  110.51  3.000
 DZC  H16  CBD  CBE  109.43  3.000
 DZC  H15  CBD  CBE  108.54  3.000
 DZC  NBC  CBD  CBE  110.79  3.000
 DZC  H18  CBE  H17  107.16  3.000
 DZC  H18  CBE  NBF  111.79  3.000
 DZC  H17  CBE  NBF  109.28  3.000
 DZC  H18  CBE  CBD  109.28  3.000
 DZC  H17  CBE  CBD  108.47  3.000
 DZC  NBF  CBE  CBD  110.74  3.000
 DZC  H20  CBG  H19  107.05  3.000
 DZC  H20  CBG  NBF  109.33  3.000
 DZC  H19  CBG  NBF  111.66  3.000
 DZC  H20  CBG  CBH  108.47  3.000
 DZC  H19  CBG  CBH  108.99  3.000
 DZC  NBF  CBG  CBH  111.20  3.000
 DZC  H22  CBH  H21  107.64  3.000
 DZC  H22  CBH  NBC  109.46  3.000
 DZC  H21  CBH  NBC  111.74  3.000
 DZC  H22  CBH  CBG  108.06  3.000
 DZC  H21  CBH  CBG  109.57  3.000
 DZC  NBC  CBH  CBG  110.27  3.000
 DZC  H25  CBI  H24  107.93  3.000
 DZC  H25  CBI  H23  107.80  3.000
 DZC  H24  CBI  H23  107.81  3.000
 DZC  H25  CBI  NBF  110.03  3.000
 DZC  H24  CBI  NBF  110.03  3.000
 DZC  H23  CBI  NBF  113.08  3.000
 DZC  CBH  NBC  CBD  111.92  3.000
 DZC  CBD  NBC  CAX  117.65  3.000
 DZC  CBH  NBC  CAX  118.32  3.000
 DZC  CBI  NBF  CBG  111.70  3.000
 DZC  CBI  NBF  CBE  111.72  3.000
 DZC  CBG  NBF  CBE  109.76  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
 DZC  CONST_01  CAD  CAC  NAB  CAA     0.00   0.0  0
 DZC  CONST_02  CAI  NAE  CAF  CAA   180.00   0.0  0
 DZC  CONST_03  CAD  NAE  CAF  CAA     0.00   0.0  0
 DZC  CONST_04  CAH  NAG  CAD  CAC   180.00   0.0  0
 DZC  CONST_05  CAI  NAE  CAD  CAC   180.00   0.0  0
 DZC  CONST_06  CAF  NAE  CAD  CAC     0.00   0.0  0
 DZC  CONST_07  CAF  CAA  NAB  CAC     0.00   0.0  0
 DZC  CONST_08  CAI  CAH  NAG  CAD     0.00   0.0  0
 DZC  CONST_09  CAH  CAI  NAE  CAD     0.00   0.0  0
 DZC  CONST_10  CAH  CAI  NAE  CAF   180.00   0.0  0
 DZC  CONST_11  NAG  CAD  NAE  CAF   180.00   0.0  0
 DZC  CONST_12  NAE  CAD  NAG  CAH     0.00   0.0  0
 DZC  CONST_13  NAG  CAD  NAE  CAI     0.00   0.0  0
 DZC  CONST_14  CAO  CAP  CAQ  CAL     0.00   0.0  0
 DZC  CONST_15  CAO  CAN  CAM  CAL     0.00   0.0  0
 DZC  CONST_16  CAP  CAQ  CAL  CAM     0.00   0.0  0
 DZC  CONST_17  CAP  CAO  CAN  CAM     0.00   0.0  0
 DZC  CONST_18  CAQ  CAP  CAO  CAN     0.00   0.0  0
 DZC  CONST_19  CAQ  CAL  CAM  CAN     0.00   0.0  0
 DZC  CONST_20  CAY  CAZ  CBA  CAV     0.00   0.0  0
 DZC  CONST_21  CAY  CAX  CAW  CAV     0.00   0.0  0
 DZC  CONST_22  CAZ  CBA  CAV  CAW     0.00   0.0  0
 DZC  CONST_23  CAZ  CAY  CAX  CAW     0.00   0.0  0
 DZC  CONST_24  CBA  CAZ  CAY  CAX     0.00   0.0  0
 DZC  CONST_25  CBA  CAV  CAW  CAX     0.00   0.0  0
 DZC  CONST_26  NAG  CAD  CAC  NAB   180.00   0.0  0
 DZC  CONST_27  NAE  CAD  CAC  NAB     0.00   0.0  0
 DZC  CONST_28  NAE  CAF  CAA  NAB     0.00   0.0  0
 DZC  CONST_29  NAG  CAH  CAI  NAE     0.00   0.0  0
 DZC  CONST_30  NBC  CAX  CAW  CAV   180.00   0.0  0
 DZC  CONST_31  NBC  CAX  CAY  CAZ   180.00   0.0  0
 DZC  CONST_32  CAJ  CAI  NAE  CAD   180.00   0.0  0
 DZC  CONST_33  CAJ  CAI  NAE  CAF     0.00   0.0  0
 DZC  CONST_34  NAG  CAH  CAI  CAJ   180.00   0.0  0
 DZC  CONST_35  CAP  CAQ  CAL  CAK   180.00   0.0  0
 DZC  CONST_36  CAN  CAM  CAL  CAK   180.00   0.0  0
 DZC  CONST_37  CAS  CAP  CAQ  CAL   180.00   0.0  0
 DZC  CONST_38  CAR  CAQ  CAL  CAM   180.00   0.0  0
 DZC  CONST_39  CAS  CAP  CAO  CAN   180.00   0.0  0
 DZC  CONST_40  CAR  CAQ  CAP  CAO   180.00   0.0  0
 DZC  CONST_41  CBB  CAZ  CBA  CAV   180.00   0.0  0
 DZC  CONST_42  CBB  CAZ  CAY  CAX   180.00   0.0  0
 DZC  CONST_43  NAT  CAV  CAW  CAX   180.00   0.0  0
 DZC  CONST_44  NAT  CAV  CBA  CAZ   180.00   0.0  0
 DZC  CONST_45  H2   CAC  NAB  CAA   180.00   0.0  0
 DZC  CONST_46  H1   CAA  NAB  CAC   180.00   0.0  0
 DZC  CONST_47  H4   CAH  NAG  CAD   180.00   0.0  0
 DZC  CONST_48  H3   CAF  NAE  CAD   180.00   0.0  0
 DZC  CONST_49  H6   CAN  CAM  CAL   180.00   0.0  0
 DZC  CONST_50  H7   CAO  CAN  CAM   180.00   0.0  0
 DZC  CONST_51  H5   CAM  CAN  CAO   180.00   0.0  0
 DZC  CONST_52  H14  CBA  CAV  CAW   180.00   0.0  0
 DZC  CONST_53  H12  CAY  CAX  CAW   180.00   0.0  0
 DZC  CONST_54  H11  CAW  CAX  CAY   180.00   0.0  0
 DZC  CONST_55  CAV  NAT  CAS  CAP   180.00   0.0  0
 DZC  CONST_56  CBA  CAV  NAT  CAS     0.00   0.0  0
 DZC  CONST_57  CAW  CAV  NAT  CAS   180.00   0.0  0
 DZC  CONST_58  H13  NAT  CAV  CAW     0.00   0.0  0
 DZC  CONST_59  OAU  CAS  NAT  CAV     0.00   0.0  0
 DZC  Var_01    CBH  NBC  CAX  CAW    -7.64  30.0  2
 DZC  Var_02    CBG  CBH  NBC  CAX  -163.85  30.0  1
 DZC  Var_03    CBE  CBD  NBC  CAX   163.41  30.0  1
 DZC  Var_04    CBG  NBF  CBE  CBD   -58.51  30.0  1
 DZC  Var_05    CBH  CBG  NBF  CBE    58.91  30.0  1
 DZC  Var_06    NBF  CBG  CBH  NBC   -56.77  30.0  1
 DZC  Var_07    NBF  CBE  CBD  NBC    56.37  30.0  1
 DZC  Var_08    OAU  CAS  CAP  CAO   125.15  30.0  2
 DZC  Var_09    FBL  CBB  CAZ  CAY    59.88  30.0  3
 DZC  Var_10    H8   CAR  CAQ  CAL   -97.97  30.0  2
 DZC  Var_11    H23  CBI  NBF  CBE    61.80  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
 DZC  plan-1  CAJ  0.020
 DZC  plan-1  CAK  0.020
 DZC  plan-1  CAL  0.020
 DZC  plan-1  CAM  0.020
 DZC  plan-1  CAN  0.020
 DZC  plan-1  CAO  0.020
 DZC  plan-1  CAP  0.020
 DZC  plan-1  CAQ  0.020
 DZC  plan-1  CAR  0.020
 DZC  plan-1  CAS  0.020
 DZC  plan-1  H5   0.020
 DZC  plan-1  H6   0.020
 DZC  plan-1  H7   0.020
 DZC  plan-2  CAV  0.020
 DZC  plan-2  CAW  0.020
 DZC  plan-2  CAX  0.020
 DZC  plan-2  CAY  0.020
 DZC  plan-2  CAZ  0.020
 DZC  plan-2  NAT  0.020
 DZC  plan-2  CBA  0.020
 DZC  plan-2  CBB  0.020
 DZC  plan-2  NBC  0.020
 DZC  plan-2  H11  0.020
 DZC  plan-2  H12  0.020
 DZC  plan-2  H14  0.020
 DZC  plan-3  CAA  0.020
 DZC  plan-3  CAC  0.020
 DZC  plan-3  CAD  0.020
 DZC  plan-3  CAF  0.020
 DZC  plan-3  CAH  0.020
 DZC  plan-3  CAI  0.020
 DZC  plan-3  CAJ  0.020
 DZC  plan-3  CAK  0.020
 DZC  plan-3  NAB  0.020
 DZC  plan-3  NAE  0.020
 DZC  plan-3  NAG  0.020
 DZC  plan-3  H1   0.020
 DZC  plan-3  H2   0.020
 DZC  plan-3  H3   0.020
 DZC  plan-3  H4   0.020
 DZC  plan-4  CAP  0.020
 DZC  plan-4  CAS  0.020
 DZC  plan-4  CAV  0.020
 DZC  plan-4  NAT  0.020
 DZC  plan-4  OAU  0.020
 DZC  plan-4  H13  0.020

