# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 09:03:17 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4
#
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
 ZDG  ZDG  '4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate'  ligand  62  37  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZDG
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
 ZDG  CAE  C   CH2    0  -0.172    7.9936  -1.2117  -0.5408
 ZDG  CAD  C   CH2    0  -0.650    7.4073  -1.6078   0.8070
 ZDG  CAA  C   CSP    0   0.035    5.9570  -1.5012   0.7669
 ZDG  CAB  C   CSP    0   0.179    4.7564  -1.4150   0.7189
 ZDG  CAC  C   CR6    0  -0.125    3.3355  -1.3191   0.6605
 ZDG  CAN  C   CR16   0  -0.277    2.7182  -0.5584  -0.3368
 ZDG  CAM  C   CR16   0  -0.269    1.3399  -0.4718  -0.3960
 ZDG  CAJ  C   CR16   0  -0.280    2.5409  -1.9886   1.5942
 ZDG  CAK  C   CR16   0  -0.276    1.1616  -1.8945   1.5331
 ZDG  CAL  C   CR6    0   0.031    0.5460  -1.1354   0.5397
 ZDG  CAO  C   CR5    0   0.419   -0.9139  -1.0514   0.4774
 ZDG  CAS  C   CR5    0  -0.198   -1.8714  -2.0398   0.3882
 ZDG  CBB  C   CH3    0  -0.740   -1.6366  -3.5104   0.3307
 ZDG  NAP  N   NR5    0  -0.444   -1.5816   0.1367   0.4586
 ZDG  CAT  C   CR6    0   0.372   -1.0285   1.4295   0.5840
 ZDG  CAY  C   CR6    0  -0.068   -0.9928   2.2899  -0.5078
 ZDG  CLA  CL  CL     0  -0.069   -1.5881   1.7639  -2.0341
 ZDG  CAX  C   CR16   0  -0.180   -0.4469   3.5570  -0.3912
 ZDG  CAW  C   CR6    0  -0.037    0.0749   3.9456   0.8328
 ZDG  CLB  CL  CL     0  -0.098    0.7635   5.5208   0.9824
 ZDG  CAV  C   CR16   0  -0.209    0.0616   3.0987   1.9305
 ZDG  CAU  C   CR16   0  -0.265   -0.4983   1.8400   1.7966
 ZDG  NAQ  N   N      0  -0.292   -2.8898  -0.0183   0.3643
 ZDG  CAR  C   CR5    0   0.134   -3.0874  -1.3235   0.3176
 ZDG  CBC  C   C      0   0.507   -4.4540  -1.8817   0.1769
 ZDG  OBE  O   O      0  -0.464   -4.6462  -3.0854   0.1540
 ZDG  NBD  N   NH1    0  -0.512   -5.4201  -0.9489   0.0751
 ZDG  NBF  N   NT     0  -0.286   -6.7362  -1.2933  -0.1516
 ZDG  CBG  C   CH2    0  -0.276   -7.5921  -0.8165   0.9294
 ZDG  CBH  C   CH2    0  -0.448   -9.0310  -1.2558   0.7043
 ZDG  CBI  C   CH2    0  -0.443   -9.5370  -0.7913  -0.6550
 ZDG  CBJ  C   CH2    0  -0.447   -8.5917  -1.2649  -1.7509
 ZDG  CBK  C   CH2    0  -0.280   -7.1663  -0.8220  -1.4637
 ZDG  H1   H   HCH2   0   0.273    7.6278  -1.8693  -1.3298
 ZDG  H2   H   HCH2   0   0.273    7.7470  -0.1776  -0.7830
 ZDG  H4   H   HCH2   0   0.296    7.6890  -2.6341   1.0555
 ZDG  H5   H   HCH2   0   0.296    7.8013  -0.9623   1.5963
 ZDG  H6   H   HCR6   0   0.266    3.3216  -0.0429  -1.0718
 ZDG  H7   H   HCR6   0   0.254    0.8805   0.0978  -1.1938
 ZDG  H8   H   HCR6   0   0.266    3.0073  -2.5769   2.3730
 ZDG  H9   H   HCR6   0   0.269    0.5581  -2.4031   2.2739
 ZDG  H10  H   HCH3   0   0.247   -1.9764  -4.0072   1.2399
 ZDG  H11  H   HCH3   0   0.251   -2.1703  -3.9636  -0.5024
 ZDG  H12  H   HCH3   0   0.238   -0.5760  -3.7271   0.2103
 ZDG  H13  H   HCR6   0   0.312   -0.4209   4.2209  -1.2436
 ZDG  H14  H   HCR6   0   0.297    0.4740   3.4147   2.8781
 ZDG  H15  H   HCR6   0   0.298   -0.5252   1.1677   2.6437
 ZDG  H16  H   HNH1   0   0.395   -5.1635   0.0331   0.0808
 ZDG  H17  H   HCH2   0   0.246   -7.2132  -1.2239   1.8679
 ZDG  H18  H   HCH2   0   0.198   -7.5527   0.2828   1.0119
 ZDG  H19  H   HCH2   0   0.223   -9.0900  -2.3464   0.7679
 ZDG  H20  H   HCH2   0   0.238   -9.6511  -0.8565   1.5093
 ZDG  H21  H   HCH2   0   0.237  -10.5490  -1.1591  -0.8352
 ZDG  H22  H   HCH2   0   0.215   -9.5919   0.3025  -0.6697
 ZDG  H23  H   HCH2   0   0.223   -8.6234  -2.3560  -1.8229
 ZDG  H24  H   HCH2   0   0.238   -8.8941  -0.8722  -2.7236
 ZDG  H25  H   HCH2   0   0.198   -7.1051   0.2777  -1.5284
 ZDG  H26  H   HCH2   0   0.247   -6.4845  -1.2295  -2.2117
 ZDG  O1   O   OC2    0  -0.384    9.4177  -1.3621  -0.3832
 ZDG  N1   N   N      1   0.766   10.1662  -1.0838  -1.4671
 ZDG  O2   O   O      0  -0.370    9.6170  -0.7335  -2.4701
 ZDG  O3   O   O     -1  -0.382   11.3356  -1.2285  -1.2790

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
 ZDG  CLB  CAW  single    1.726  0.020  1.726
 ZDG  CAW  CAV  aromatic  1.386  0.020  1.386
 ZDG  CAW  CAX  aromatic  1.386  0.020  1.386
 ZDG  CAV  CAU  aromatic  1.384  0.020  1.384
 ZDG  CAX  CAY  aromatic  1.385  0.020  1.385
 ZDG  CAU  CAT  aromatic  1.386  0.020  1.386
 ZDG  CAY  CAT  aromatic  1.390  0.020  1.390
 ZDG  CAY  CLA  single    1.721  0.020  1.721
 ZDG  CAT  NAP  single    1.412  0.020  1.412
 ZDG  CAD  CAA  single    1.455  0.020  1.455
 ZDG  CAD  CAE  single    1.522  0.020  1.522
 ZDG  CAA  CAB  triple    1.205  0.020  1.205
 ZDG  CAN  CAM  aromatic  1.382  0.020  1.382
 ZDG  CAN  CAC  aromatic  1.398  0.020  1.398
 ZDG  NAP  NAQ  aromatic  1.321  0.020  1.321
 ZDG  NAP  CAO  aromatic  1.363  0.020  1.363
 ZDG  CAB  CAC  single    1.425  0.020  1.425
 ZDG  CAM  CAL  aromatic  1.395  0.020  1.395
 ZDG  CAC  CAJ  aromatic  1.397  0.020  1.397
 ZDG  NAQ  CAR  aromatic  1.321  0.020  1.321
 ZDG  CAL  CAO  single    1.464  0.020  1.464
 ZDG  CAL  CAK  aromatic  1.394  0.020  1.394
 ZDG  CAJ  CAK  aromatic  1.384  0.020  1.384
 ZDG  CAO  CAS  aromatic  1.379  0.020  1.379
 ZDG  CAR  CAS  aromatic  1.413  0.020  1.413
 ZDG  CAR  CBC  single    1.483  0.020  1.483
 ZDG  CAS  CBB  single    1.490  0.020  1.490
 ZDG  NBD  CBC  single    1.347  0.020  1.347
 ZDG  NBD  NBF  single    1.379  0.020  1.379
 ZDG  CBK  NBF  single    1.459  0.020  1.459
 ZDG  CBK  CBJ  single    1.520  0.020  1.520
 ZDG  CBC  OBE  double    1.219  0.020  1.219
 ZDG  NBF  CBG  single    1.459  0.020  1.459
 ZDG  CBG  CBH  single    1.521  0.020  1.521
 ZDG  CBJ  CBI  single    1.523  0.020  1.523
 ZDG  CBI  CBH  single    1.523  0.020  1.523
 ZDG  CAE  H1   single    0.970  0.020  1.090
 ZDG  CAE  H2   single    0.970  0.020  1.090
 ZDG  CAD  H4   single    0.970  0.020  1.090
 ZDG  CAD  H5   single    0.970  0.020  1.090
 ZDG  CAN  H6   single    0.930  0.020  1.080
 ZDG  CAM  H7   single    0.930  0.020  1.080
 ZDG  CAJ  H8   single    0.930  0.020  1.080
 ZDG  CAK  H9   single    0.930  0.020  1.080
 ZDG  CBB  H10  single    0.970  0.020  1.090
 ZDG  CBB  H11  single    0.970  0.020  1.090
 ZDG  CBB  H12  single    0.970  0.020  1.090
 ZDG  CAX  H13  single    0.930  0.020  1.080
 ZDG  CAV  H14  single    0.930  0.020  1.080
 ZDG  CAU  H15  single    0.930  0.020  1.080
 ZDG  NBD  H16  single    0.860  0.020  1.020
 ZDG  CBG  H17  single    0.970  0.020  1.090
 ZDG  CBG  H18  single    0.970  0.020  1.090
 ZDG  CBH  H19  single    0.970  0.020  1.090
 ZDG  CBH  H20  single    0.970  0.020  1.090
 ZDG  CBI  H21  single    0.970  0.020  1.090
 ZDG  CBI  H22  single    0.970  0.020  1.090
 ZDG  CBJ  H23  single    0.970  0.020  1.090
 ZDG  CBJ  H24  single    0.970  0.020  1.090
 ZDG  CBK  H25  single    0.970  0.020  1.090
 ZDG  CBK  H26  single    0.970  0.020  1.090
 ZDG  CAE  O1   single    1.441  0.020  1.441
 ZDG  O1   N1   single    1.346  0.020  1.346
 ZDG  N1   O2   double    1.196  0.020  1.196
 ZDG  N1   O3   single    1.193  0.020  1.193

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
 ZDG  O1   CAE  H2   110.30  3.000
 ZDG  O1   CAE  H1   110.36  3.000
 ZDG  H2   CAE  H1   109.60  3.000
 ZDG  O1   CAE  CAD  104.87  3.000
 ZDG  H2   CAE  CAD  110.88  3.000
 ZDG  H1   CAE  CAD  110.76  3.000
 ZDG  H5   CAD  H4   107.30  3.000
 ZDG  H5   CAD  CAA  109.63  3.000
 ZDG  H4   CAD  CAA  109.40  3.000
 ZDG  H5   CAD  CAE  110.29  3.000
 ZDG  H4   CAD  CAE  110.27  3.000
 ZDG  CAA  CAD  CAE  109.91  3.000
 ZDG  CAB  CAA  CAD  180.00  3.000
 ZDG  CAC  CAB  CAA  180.00  3.000
 ZDG  CAJ  CAC  CAN  119.11  3.000
 ZDG  CAJ  CAC  CAB  120.49  3.000
 ZDG  CAN  CAC  CAB  120.40  3.000
 ZDG  H6   CAN  CAM  119.82  3.000
 ZDG  H6   CAN  CAC  119.85  3.000
 ZDG  CAM  CAN  CAC  120.33  3.000
 ZDG  H7   CAM  CAL  120.20  3.000
 ZDG  H7   CAM  CAN  119.19  3.000
 ZDG  CAL  CAM  CAN  120.59  3.000
 ZDG  H8   CAJ  CAK  119.90  3.000
 ZDG  H8   CAJ  CAC  119.78  3.000
 ZDG  CAK  CAJ  CAC  120.32  3.000
 ZDG  H9   CAK  CAL  119.83  3.000
 ZDG  H9   CAK  CAJ  119.57  3.000
 ZDG  CAL  CAK  CAJ  120.59  3.000
 ZDG  CAO  CAL  CAK  120.15  3.000
 ZDG  CAK  CAL  CAM  119.07  3.000
 ZDG  CAO  CAL  CAM  120.79  3.000
 ZDG  NAP  CAO  CAS  106.48  3.000
 ZDG  CAS  CAO  CAL  130.86  3.000
 ZDG  NAP  CAO  CAL  122.63  3.000
 ZDG  CAR  CAS  CBB  129.34  3.000
 ZDG  CBB  CAS  CAO  126.89  3.000
 ZDG  CAR  CAS  CAO  103.73  3.000
 ZDG  H12  CBB  H11  108.06  3.000
 ZDG  H12  CBB  H10  107.76  3.000
 ZDG  H11  CBB  H10  107.20  3.000
 ZDG  H12  CBB  CAS  110.73  3.000
 ZDG  H11  CBB  CAS  111.30  3.000
 ZDG  H10  CBB  CAS  111.61  3.000
 ZDG  NAQ  NAP  CAT  120.13  3.000
 ZDG  NAQ  NAP  CAO  112.58  3.000
 ZDG  CAT  NAP  CAO  127.23  3.000
 ZDG  CAU  CAT  CAY  119.60  3.000
 ZDG  CAY  CAT  NAP  120.46  3.000
 ZDG  CAU  CAT  NAP  119.93  3.000
 ZDG  CAX  CAY  CLA  119.39  3.000
 ZDG  CLA  CAY  CAT  119.90  3.000
 ZDG  CAX  CAY  CAT  120.68  3.000
 ZDG  H13  CAX  CAW  121.01  3.000
 ZDG  H13  CAX  CAY  120.35  3.000
 ZDG  CAW  CAX  CAY  118.64  3.000
 ZDG  CAV  CAW  CLB  119.52  3.000
 ZDG  CAV  CAW  CAX  121.62  3.000
 ZDG  CLB  CAW  CAX  118.86  3.000
 ZDG  H14  CAV  CAU  120.34  3.000
 ZDG  H14  CAV  CAW  120.79  3.000
 ZDG  CAU  CAV  CAW  118.87  3.000
 ZDG  H15  CAU  CAV  119.97  3.000
 ZDG  H15  CAU  CAT  119.45  3.000
 ZDG  CAV  CAU  CAT  120.58  3.000
 ZDG  CAR  NAQ  NAP  105.47  3.000
 ZDG  CBC  CAR  NAQ  120.88  3.000
 ZDG  CBC  CAR  CAS  127.37  3.000
 ZDG  NAQ  CAR  CAS  111.74  3.000
 ZDG  NBD  CBC  OBE  124.70  3.000
 ZDG  OBE  CBC  CAR  121.25  3.000
 ZDG  NBD  CBC  CAR  114.05  3.000
 ZDG  H16  NBD  NBF  118.93  3.000
 ZDG  H16  NBD  CBC  119.23  3.000
 ZDG  NBF  NBD  CBC  121.60  3.000
 ZDG  CBK  NBF  CBG  112.82  3.000
 ZDG  CBG  NBF  NBD  110.88  3.000
 ZDG  CBK  NBF  NBD  110.39  3.000
 ZDG  H18  CBG  H17  107.18  3.000
 ZDG  H18  CBG  CBH  109.43  3.000
 ZDG  H17  CBG  CBH  110.36  3.000
 ZDG  H18  CBG  NBF  111.11  3.000
 ZDG  H17  CBG  NBF  108.15  3.000
 ZDG  CBH  CBG  NBF  110.54  3.000
 ZDG  H20  CBH  H19  106.92  3.000
 ZDG  H20  CBH  CBI  110.97  3.000
 ZDG  H19  CBH  CBI  109.75  3.000
 ZDG  H20  CBH  CBG  108.82  3.000
 ZDG  H19  CBH  CBG  109.29  3.000
 ZDG  CBI  CBH  CBG  110.99  3.000
 ZDG  H22  CBI  H21  106.73  3.000
 ZDG  H22  CBI  CBJ  109.39  3.000
 ZDG  H21  CBI  CBJ  110.60  3.000
 ZDG  H22  CBI  CBH  109.47  3.000
 ZDG  H21  CBI  CBH  110.64  3.000
 ZDG  CBJ  CBI  CBH  109.95  3.000
 ZDG  H24  CBJ  H23  106.99  3.000
 ZDG  H24  CBJ  CBK  108.87  3.000
 ZDG  H23  CBJ  CBK  109.28  3.000
 ZDG  H24  CBJ  CBI  110.94  3.000
 ZDG  H23  CBJ  CBI  109.85  3.000
 ZDG  CBK  CBJ  CBI  110.83  3.000
 ZDG  H26  CBK  H25  107.30  3.000
 ZDG  H26  CBK  CBJ  110.34  3.000
 ZDG  H25  CBK  CBJ  109.35  3.000
 ZDG  H26  CBK  NBF  108.16  3.000
 ZDG  H25  CBK  NBF  111.00  3.000
 ZDG  CBJ  CBK  NBF  110.62  3.000
 ZDG  N1   O1   CAE  116.10  3.000
 ZDG  O3   N1   O2   128.15  3.000
 ZDG  O3   N1   O1   113.13  3.000
 ZDG  O2   N1   O1   118.71  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
 ZDG  CONST_01  CAL  CAM  CAN  CAC     0.00   0.0  0
 ZDG  CONST_02  CAL  CAK  CAJ  CAC     0.00   0.0  0
 ZDG  CONST_03  CAO  CAL  CAM  CAN   180.00   0.0  0
 ZDG  CONST_04  CAK  CAL  CAM  CAN     0.00   0.0  0
 ZDG  CONST_05  CAK  CAJ  CAC  CAN     0.00   0.0  0
 ZDG  CONST_06  CAJ  CAC  CAN  CAM     0.00   0.0  0
 ZDG  CONST_09  CAJ  CAK  CAL  CAM     0.00   0.0  0
 ZDG  CONST_10  CAO  CAL  CAK  CAJ   180.00   0.0  0
 ZDG  CONST_13  CAT  NAP  CAO  CAL     0.00   0.0  0
 ZDG  CONST_14  NAQ  NAP  CAO  CAL   180.00   0.0  0
 ZDG  CONST_15  CAR  CAS  CAO  CAL   180.00   0.0  0
 ZDG  CONST_18  CAR  NAQ  NAP  CAO     0.00   0.0  0
 ZDG  CONST_19  NAQ  CAR  CAS  CAO     0.00   0.0  0
 ZDG  CONST_20  CAT  NAP  CAO  CAS   180.00   0.0  0
 ZDG  CONST_21  NAQ  NAP  CAO  CAS     0.00   0.0  0
 ZDG  CONST_22  NAP  NAQ  CAR  CAS     0.00   0.0  0
 ZDG  CONST_23  CAV  CAU  CAT  NAP   180.00   0.0  0
 ZDG  CONST_24  CAX  CAY  CAT  NAP   180.00   0.0  0
 ZDG  CONST_25  CAR  CAS  CAO  NAP     0.00   0.0  0
 ZDG  CONST_26  CAW  CAV  CAU  CAT     0.00   0.0  0
 ZDG  CONST_27  CAW  CAX  CAY  CAT     0.00   0.0  0
 ZDG  CONST_28  CAR  NAQ  NAP  CAT   180.00   0.0  0
 ZDG  CONST_29  CAV  CAW  CAX  CAY     0.00   0.0  0
 ZDG  CONST_30  CAV  CAU  CAT  CAY     0.00   0.0  0
 ZDG  CONST_32  CAU  CAV  CAW  CAX     0.00   0.0  0
 ZDG  CONST_33  CAU  CAT  CAY  CAX     0.00   0.0  0
 ZDG  CONST_35  CAM  CAN  CAC  CAB   180.00   0.0  0
 ZDG  CONST_36  CAK  CAJ  CAC  CAB   180.00   0.0  0
 ZDG  CONST_37  CBB  CAS  CAO  CAL     0.00   0.0  0
 ZDG  CONST_38  CBC  CAR  CAS  CAO   180.00   0.0  0
 ZDG  CONST_39  NAP  CAO  CAS  CBB   180.00   0.0  0
 ZDG  CONST_40  NAQ  CAR  CAS  CBB   180.00   0.0  0
 ZDG  CONST_41  CLA  CAY  CAT  NAP     0.00   0.0  0
 ZDG  CONST_42  CBC  CAR  NAQ  NAP   180.00   0.0  0
 ZDG  CONST_43  CLB  CAW  CAX  CAY   180.00   0.0  0
 ZDG  CONST_44  CAW  CAX  CAY  CLA   180.00   0.0  0
 ZDG  CONST_45  CAU  CAT  CAY  CLA   180.00   0.0  0
 ZDG  CONST_46  CAU  CAV  CAW  CLB   180.00   0.0  0
 ZDG  CONST_47  H7   CAM  CAN  CAC   180.00   0.0  0
 ZDG  CONST_48  H9   CAK  CAJ  CAC   180.00   0.0  0
 ZDG  CONST_49  H8   CAJ  CAC  CAN   180.00   0.0  0
 ZDG  CONST_50  H6   CAN  CAC  CAJ   180.00   0.0  0
 ZDG  CONST_51  H15  CAU  CAT  NAP     0.00   0.0  0
 ZDG  CONST_52  H14  CAV  CAU  CAT   180.00   0.0  0
 ZDG  CONST_53  H13  CAX  CAY  CAT   180.00   0.0  0
 ZDG  CONST_54  NBF  NBD  CBC  CAR   180.00   0.0  0
 ZDG  CONST_55  NBF  NBD  CBC  OBE     0.00   0.0  0
 ZDG  CONST_56  H16  NBD  CBC  CAR     0.00   0.0  0
 ZDG  Var_01    CBI  CBJ  CBK  NBF    56.01  30.0  1
 ZDG  Var_02    CBI  CBH  CBG  NBF   -55.72  30.0  1
 ZDG  Var_03    CBJ  CBK  NBF  CBG   -58.44  30.0  1
 ZDG  Var_04    CBJ  CBI  CBH  CBG    54.22  30.0  1
 ZDG  Var_05    CBK  NBF  CBG  CBH    58.21  30.0  1
 ZDG  Var_06    CBK  CBJ  CBI  CBH   -54.30  30.0  1
 ZDG  Var_07    NBD  CBC  CAR  CAS  -177.12  30.0  2
 ZDG  Var_08    H10  CBB  CAS  CAO   111.12  30.0  2
 ZDG  Var_09    O2   N1   O1   CAE     0.20  30.0  3
 ZDG  Var_10    O1   CAE  CAD  CAA  -179.70  30.0  3
 ZDG  Var_11    H4   CAD  CAA  CAB   -95.80  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
 ZDG  plan-1  CAL  0.020
 ZDG  plan-1  CAO  0.020
 ZDG  plan-1  CAS  0.020
 ZDG  plan-1  CBB  0.020
 ZDG  plan-1  NAP  0.020
 ZDG  plan-1  CAT  0.020
 ZDG  plan-1  NAQ  0.020
 ZDG  plan-1  CAR  0.020
 ZDG  plan-1  CBC  0.020
 ZDG  plan-2  CAA  0.020
 ZDG  plan-2  CAB  0.020
 ZDG  plan-2  CAC  0.020
 ZDG  plan-2  CAN  0.020
 ZDG  plan-2  CAM  0.020
 ZDG  plan-2  CAJ  0.020
 ZDG  plan-2  CAK  0.020
 ZDG  plan-2  CAL  0.020
 ZDG  plan-2  CAO  0.020
 ZDG  plan-2  H6   0.020
 ZDG  plan-2  H7   0.020
 ZDG  plan-2  H8   0.020
 ZDG  plan-2  H9   0.020
 ZDG  plan-3  NAP  0.020
 ZDG  plan-3  CAT  0.020
 ZDG  plan-3  CAY  0.020
 ZDG  plan-3  CLA  0.020
 ZDG  plan-3  CAX  0.020
 ZDG  plan-3  CAW  0.020
 ZDG  plan-3  CLB  0.020
 ZDG  plan-3  CAV  0.020
 ZDG  plan-3  CAU  0.020
 ZDG  plan-3  H13  0.020
 ZDG  plan-3  H14  0.020
 ZDG  plan-3  H15  0.020
 ZDG  plan-4  CAR  0.020
 ZDG  plan-4  CBC  0.020
 ZDG  plan-4  OBE  0.020
 ZDG  plan-4  NBD  0.020
 ZDG  plan-4  NBF  0.020
 ZDG  plan-4  H16  0.020
 ZDG  plan-5  O1   0.020
 ZDG  plan-5  N1   0.020
 ZDG  plan-5  O2   0.020
 ZDG  plan-5  O3   0.020

