# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 13:53:09 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)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
 8ZD  8ZD  N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide  ligand  74  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8ZD
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
 8ZD  FBI  F  F     0  -0.305  -6.7676  -0.1530  -0.6463
 8ZD  CBH  C  CT    0   1.054  -5.5408   0.2589  -0.3119
 8ZD  FBJ  F  F     0  -0.311  -5.0527   0.9309  -1.3633
 8ZD  FBK  F  F     0  -0.315  -5.6894   1.1558   0.6763
 8ZD  CBF  C  CR6   0  -0.180  -4.6497  -0.8708   0.1011
 8ZD  CBG  C  CR16  0  -0.406  -3.2768  -0.6945   0.0382
 8ZD  CBE  C  CR16  0  -0.325  -5.1895  -2.0506   0.5971
 8ZD  CBD  C  CR16  0  -0.254  -4.3216  -3.0493   1.0127
 8ZD  CBC  C  CR16  0  -0.316  -2.9445  -2.8971   0.9449
 8ZD  CBB  C  CR6   0   0.410  -2.4064  -1.7036   0.4570
 8ZD  NBA  N  NH1   0  -0.800  -1.0480  -1.4232   0.3407
 8ZD  CAY  C  C     0   0.746   0.0070  -2.0511   0.9571
 8ZD  OAZ  O  O     0  -0.516  -0.0972  -3.1786   1.4209
 8ZD  NAL  N  NT    0  -0.495   1.1703  -1.3388   0.9979
 8ZD  CAI  C  CH1   0  -0.125   1.3120   0.0981   0.7263
 8ZD  CAJ  C  CH2   0  -0.438   0.4098   0.9775   1.5947
 8ZD  CAK  C  CH2   0  -0.320   0.6917   2.4453   1.3065
 8ZD  CAH  C  CH2   0  -0.470   1.2722   0.4903  -0.7517
 8ZD  CAG  C  CH2   0  -0.299   1.4988   1.9919  -0.8879
 8ZD  NAF  N  NT    0  -0.408   0.5232   2.7137  -0.1055
 8ZD  CAD  C  CH1   0  -0.074   0.3578   4.1152  -0.4624
 8ZD  CAE  C  CH3   0  -0.681   1.4840   5.0299   0.0268
 8ZD  CAC  C  CH2   0  -0.419  -1.0088   4.6357  -0.0122
 8ZD  CAB  C  CH2   0  -0.420  -2.1772   3.7807  -0.4854
 8ZD  CAA  C  CH3   0  -0.654  -3.5258   4.3154  -0.0260
 8ZD  CAM  C  CH2   0  -0.406   2.3766  -2.0406   1.4090
 8ZD  CAN  C  CR6   0   0.123   3.2154  -2.4858   0.2320
 8ZD  CAO  C  CR16  0  -0.301   2.8416  -3.6528  -0.4331
 8ZD  CAP  C  CR16  0  -0.227   3.5240  -4.1005  -1.5506
 8ZD  CAQ  C  CR16  0  -0.254   4.6208  -3.3864  -2.0134
 8ZD  CAR  C  CR16  0  -0.247   5.0242  -2.2390  -1.3538
 8ZD  CAS  C  CR6   0   0.294   4.3257  -1.7803  -0.2386
 8ZD  NAT  N  NH1   0  -0.751   4.7609  -0.6094   0.4197
 8ZD  CAU  C  C     0   0.552   4.9915   0.5871  -0.1892
 8ZD  OAV  O  O     0  -0.458   4.8634   0.7550  -1.3852
 8ZD  CAW  C  CH2   0  -0.578   5.4055   1.6879   0.7645
 8ZD  CAX  C  CH3   0  -0.645   5.6637   3.0178   0.0817
 8ZD  H1   H  HCR6  0   0.279  -2.8629   0.2336  -0.3400
 8ZD  H2   H  HCR6  0   0.299  -6.2576  -2.2042   0.6569
 8ZD  H3   H  HCR6  0   0.292  -4.7245  -3.9778   1.3936
 8ZD  H4   H  HCR6  0   0.308  -2.3061  -3.7049   1.2616
 8ZD  H5   H  HNH1  0   0.411  -0.8525  -0.5701  -0.1544
 8ZD  H6   H  HCH1  0   0.244   2.3268   0.3289   1.0584
 8ZD  H7   H  HCH2  0   0.223  -0.6524   0.8008   1.4211
 8ZD  H8   H  HCH2  0   0.268   0.6030   0.7586   2.6466
 8ZD  H9   H  HCH2  0   0.267  -0.0011   3.0543   1.8876
 8ZD  H10  H  HCH2  0   0.210   1.7061   2.6965   1.6630
 8ZD  H11  H  HCH2  0   0.259   2.0416  -0.0568  -1.2998
 8ZD  H12  H  HCH2  0   0.260   0.3202   0.2502  -1.2321
 8ZD  H13  H  HCH2  0   0.183   2.5354   2.2276  -0.5848
 8ZD  H14  H  HCH2  0   0.263   1.4074   2.2764  -1.9376
 8ZD  H16  H  HCH1  0   0.221   0.3660   4.1457  -1.5566
 8ZD  H17  H  HCH3  0   0.224   1.3525   6.0412  -0.3625
 8ZD  H18  H  HCH3  0   0.225   1.5070   5.0975   1.1162
 8ZD  H19  H  HCH3  0   0.226   2.4621   4.6769  -0.3074
 8ZD  H20  H  HCH2  0   0.215  -1.0398   4.7288   1.0788
 8ZD  H21  H  HCH2  0   0.218  -1.1246   5.6557  -0.3943
 8ZD  H22  H  HCH2  0   0.212  -2.1600   3.7180  -1.5779
 8ZD  H23  H  HCH2  0   0.223  -2.0413   2.7583  -0.1260
 8ZD  H24  H  HCH3  0   0.228  -4.3437   3.6776  -0.3622
 8ZD  H25  H  HCH3  0   0.199  -3.5798   4.3677   1.0633
 8ZD  H26  H  HCH3  0   0.203  -3.7109   5.3205  -0.4100
 8ZD  H27  H  HCH2  0   0.229   2.9315  -1.3932   2.0884
 8ZD  H28  H  HCH2  0   0.279   2.0963  -2.9130   1.9934
 8ZD  H29  H  HCR6  0   0.247   1.9912  -4.2128  -0.0646
 8ZD  H30  H  HCR6  0   0.236   3.2095  -5.0066  -2.0507
 8ZD  H31  H  HCR6  0   0.239   5.1735  -3.7306  -2.8773
 8ZD  H32  H  HCR6  0   0.245   5.8985  -1.7040  -1.6960
 8ZD  H33  H  HNH1  0   0.381   4.9055  -0.6579   1.4149
 8ZD  H34  H  HCH2  0   0.257   4.6301   1.7981   1.5294
 8ZD  H35  H  HCH2  0   0.259   6.3014   1.3612   1.3007
 8ZD  H36  H  HCH3  0   0.227   6.4338   2.9324  -0.6829
 8ZD  H37  H  HCH3  0   0.231   4.7646   3.4108  -0.3915
 8ZD  H38  H  HCH3  0   0.229   5.9997   3.7497   0.8147

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
 8ZD  CAE  CAD  single    1.531  0.020  1.531
 8ZD  CAB  CAA  single    1.522  0.020  1.522
 8ZD  CAB  CAC  single    1.523  0.020  1.523
 8ZD  CAD  CAC  single    1.530  0.020  1.530
 8ZD  CAD  NAF  single    1.456  0.020  1.456
 8ZD  NAF  CAK  single    1.447  0.020  1.447
 8ZD  NAF  CAG  single    1.444  0.020  1.444
 8ZD  OAV  CAU  double    1.215  0.020  1.215
 8ZD  CAK  CAJ  single    1.522  0.020  1.522
 8ZD  CAG  CAH  single    1.525  0.020  1.525
 8ZD  CAU  CAW  single    1.514  0.020  1.514
 8ZD  CAU  NAT  single    1.362  0.020  1.362
 8ZD  CAW  CAX  single    1.517  0.020  1.517
 8ZD  CAJ  CAI  single    1.530  0.020  1.530
 8ZD  CAR  CAQ  aromatic  1.384  0.020  1.384
 8ZD  CAR  CAS  aromatic  1.394  0.020  1.394
 8ZD  CAQ  CAP  aromatic  1.388  0.020  1.388
 8ZD  CAH  CAI  single    1.530  0.020  1.530
 8ZD  NAT  CAS  single    1.412  0.020  1.412
 8ZD  CAS  CAN  aromatic  1.397  0.020  1.397
 8ZD  CAP  CAO  aromatic  1.384  0.020  1.384
 8ZD  CAI  NAL  single    1.469  0.020  1.469
 8ZD  CAN  CAO  aromatic  1.394  0.020  1.394
 8ZD  CAN  CAM  single    1.512  0.020  1.512
 8ZD  CAM  NAL  single    1.455  0.020  1.455
 8ZD  NAL  CAY  single    1.365  0.020  1.365
 8ZD  CAY  OAZ  double    1.224  0.020  1.224
 8ZD  CAY  NBA  single    1.374  0.020  1.374
 8ZD  NBA  CBB  single    1.392  0.020  1.392
 8ZD  CBB  CBG  aromatic  1.397  0.020  1.397
 8ZD  CBB  CBC  aromatic  1.397  0.020  1.397
 8ZD  CBG  CBF  aromatic  1.386  0.020  1.386
 8ZD  CBC  CBD  aromatic  1.387  0.020  1.387
 8ZD  CBF  CBH  single    1.497  0.020  1.497
 8ZD  CBF  CBE  aromatic  1.389  0.020  1.389
 8ZD  FBI  CBH  single    1.337  0.020  1.337
 8ZD  FBJ  CBH  single    1.340  0.020  1.340
 8ZD  CBD  CBE  aromatic  1.387  0.020  1.387
 8ZD  CBH  FBK  single    1.343  0.020  1.343
 8ZD  CBG  H1   single    0.930  0.020  1.080
 8ZD  CBE  H2   single    0.930  0.020  1.080
 8ZD  CBD  H3   single    0.930  0.020  1.080
 8ZD  CBC  H4   single    0.930  0.020  1.080
 8ZD  NBA  H5   single    0.860  0.020  1.020
 8ZD  CAI  H6   single    0.970  0.020  1.090
 8ZD  CAJ  H7   single    0.970  0.020  1.090
 8ZD  CAJ  H8   single    0.970  0.020  1.090
 8ZD  CAK  H9   single    0.970  0.020  1.090
 8ZD  CAK  H10  single    0.970  0.020  1.090
 8ZD  CAH  H11  single    0.970  0.020  1.090
 8ZD  CAH  H12  single    0.970  0.020  1.090
 8ZD  CAG  H13  single    0.970  0.020  1.090
 8ZD  CAG  H14  single    0.970  0.020  1.090
 8ZD  CAD  H16  single    0.970  0.020  1.090
 8ZD  CAE  H17  single    0.970  0.020  1.090
 8ZD  CAE  H18  single    0.970  0.020  1.090
 8ZD  CAE  H19  single    0.970  0.020  1.090
 8ZD  CAC  H20  single    0.970  0.020  1.090
 8ZD  CAC  H21  single    0.970  0.020  1.090
 8ZD  CAB  H22  single    0.970  0.020  1.090
 8ZD  CAB  H23  single    0.970  0.020  1.090
 8ZD  CAA  H24  single    0.970  0.020  1.090
 8ZD  CAA  H25  single    0.970  0.020  1.090
 8ZD  CAA  H26  single    0.970  0.020  1.090
 8ZD  CAM  H27  single    0.970  0.020  1.090
 8ZD  CAM  H28  single    0.970  0.020  1.090
 8ZD  CAO  H29  single    0.930  0.020  1.080
 8ZD  CAP  H30  single    0.930  0.020  1.080
 8ZD  CAQ  H31  single    0.930  0.020  1.080
 8ZD  CAR  H32  single    0.930  0.020  1.080
 8ZD  NAT  H33  single    0.860  0.020  1.020
 8ZD  CAW  H34  single    0.970  0.020  1.090
 8ZD  CAW  H35  single    0.970  0.020  1.090
 8ZD  CAX  H36  single    0.970  0.020  1.090
 8ZD  CAX  H37  single    0.970  0.020  1.090
 8ZD  CAX  H38  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
 8ZD  CBF  CBH  FBK  111.53  3.000
 8ZD  FBK  CBH  FBJ  106.43  3.000
 8ZD  CBF  CBH  FBJ  112.22  3.000
 8ZD  FBK  CBH  FBI  106.76  3.000
 8ZD  FBJ  CBH  FBI  107.02  3.000
 8ZD  CBF  CBH  FBI  112.50  3.000
 8ZD  CBE  CBF  CBG  120.62  3.000
 8ZD  CBE  CBF  CBH  120.55  3.000
 8ZD  CBG  CBF  CBH  118.76  3.000
 8ZD  H1   CBG  CBB  119.02  3.000
 8ZD  H1   CBG  CBF  120.19  3.000
 8ZD  CBB  CBG  CBF  120.78  3.000
 8ZD  H2   CBE  CBD  119.97  3.000
 8ZD  H2   CBE  CBF  121.64  3.000
 8ZD  CBD  CBE  CBF  118.39  3.000
 8ZD  H3   CBD  CBC  118.77  3.000
 8ZD  H3   CBD  CBE  119.39  3.000
 8ZD  CBC  CBD  CBE  121.84  3.000
 8ZD  H4   CBC  CBB  121.00  3.000
 8ZD  H4   CBC  CBD  119.45  3.000
 8ZD  CBB  CBC  CBD  119.55  3.000
 8ZD  NBA  CBB  CBC  125.25  3.000
 8ZD  CBC  CBB  CBG  118.81  3.000
 8ZD  NBA  CBB  CBG  115.94  3.000
 8ZD  H5   NBA  CAY  117.35  3.000
 8ZD  H5   NBA  CBB  113.69  3.000
 8ZD  CAY  NBA  CBB  128.31  3.000
 8ZD  NAL  CAY  OAZ  122.84  3.000
 8ZD  OAZ  CAY  NBA  121.72  3.000
 8ZD  NAL  CAY  NBA  115.44  3.000
 8ZD  CAM  NAL  CAI  116.36  3.000
 8ZD  CAM  NAL  CAY  117.61  3.000
 8ZD  CAI  NAL  CAY  125.96  3.000
 8ZD  H6   CAI  CAH  105.29  3.000
 8ZD  H6   CAI  CAJ  104.70  3.000
 8ZD  CAH  CAI  CAJ  112.69  3.000
 8ZD  H6   CAI  NAL  103.89  3.000
 8ZD  CAH  CAI  NAL  115.26  3.000
 8ZD  CAJ  CAI  NAL  113.59  3.000
 8ZD  H8   CAJ  H7   107.05  3.000
 8ZD  H8   CAJ  CAK  110.06  3.000
 8ZD  H7   CAJ  CAK  107.84  3.000
 8ZD  H8   CAJ  CAI  109.11  3.000
 8ZD  H7   CAJ  CAI  113.00  3.000
 8ZD  CAK  CAJ  CAI  109.73  3.000
 8ZD  H10  CAK  H9   106.54  3.000
 8ZD  H10  CAK  NAF  112.32  3.000
 8ZD  H9   CAK  NAF  110.03  3.000
 8ZD  H10  CAK  CAJ  109.17  3.000
 8ZD  H9   CAK  CAJ  108.67  3.000
 8ZD  NAF  CAK  CAJ  110.00  3.000
 8ZD  H12  CAH  H11  106.44  3.000
 8ZD  H12  CAH  CAG  107.84  3.000
 8ZD  H11  CAH  CAG  110.11  3.000
 8ZD  H12  CAH  CAI  113.02  3.000
 8ZD  H11  CAH  CAI  109.78  3.000
 8ZD  CAG  CAH  CAI  109.57  3.000
 8ZD  H14  CAG  H13  106.66  3.000
 8ZD  H14  CAG  NAF  109.53  3.000
 8ZD  H13  CAG  NAF  112.23  3.000
 8ZD  H14  CAG  CAH  109.28  3.000
 8ZD  H13  CAG  CAH  108.95  3.000
 8ZD  NAF  CAG  CAH  110.09  3.000
 8ZD  CAD  NAF  CAG  115.16  3.000
 8ZD  CAG  NAF  CAK  110.94  3.000
 8ZD  CAD  NAF  CAK  115.53  3.000
 8ZD  H16  CAD  CAC  106.93  3.000
 8ZD  H16  CAD  CAE  107.29  3.000
 8ZD  CAC  CAD  CAE  111.08  3.000
 8ZD  H16  CAD  NAF  105.73  3.000
 8ZD  CAC  CAD  NAF  110.91  3.000
 8ZD  CAE  CAD  NAF  114.41  3.000
 8ZD  H19  CAE  H18  107.85  3.000
 8ZD  H19  CAE  H17  107.35  3.000
 8ZD  H18  CAE  H17  107.52  3.000
 8ZD  H19  CAE  CAD  111.58  3.000
 8ZD  H18  CAE  CAD  111.79  3.000
 8ZD  H17  CAE  CAD  110.54  3.000
 8ZD  H21  CAC  H20  105.38  3.000
 8ZD  H21  CAC  CAB  109.47  3.000
 8ZD  H20  CAC  CAB  109.60  3.000
 8ZD  H21  CAC  CAD  107.97  3.000
 8ZD  H20  CAC  CAD  110.31  3.000
 8ZD  CAB  CAC  CAD  113.75  3.000
 8ZD  H23  CAB  H22  105.84  3.000
 8ZD  H23  CAB  CAA  109.86  3.000
 8ZD  H22  CAB  CAA  109.60  3.000
 8ZD  H23  CAB  CAC  109.14  3.000
 8ZD  H22  CAB  CAC  109.28  3.000
 8ZD  CAA  CAB  CAC  112.88  3.000
 8ZD  H26  CAA  H25  107.36  3.000
 8ZD  H26  CAA  H24  107.63  3.000
 8ZD  H25  CAA  H24  107.37  3.000
 8ZD  H26  CAA  CAB  111.56  3.000
 8ZD  H25  CAA  CAB  111.21  3.000
 8ZD  H24  CAA  CAB  111.48  3.000
 8ZD  H28  CAM  H27  105.83  3.000
 8ZD  H28  CAM  CAN  108.98  3.000
 8ZD  H27  CAM  CAN  112.18  3.000
 8ZD  H28  CAM  NAL  108.98  3.000
 8ZD  H27  CAM  NAL  108.16  3.000
 8ZD  CAN  CAM  NAL  112.46  3.000
 8ZD  CAS  CAN  CAO  118.37  3.000
 8ZD  CAO  CAN  CAM  117.97  3.000
 8ZD  CAS  CAN  CAM  123.66  3.000
 8ZD  H29  CAO  CAP  119.66  3.000
 8ZD  H29  CAO  CAN  118.76  3.000
 8ZD  CAP  CAO  CAN  121.58  3.000
 8ZD  H30  CAP  CAQ  120.43  3.000
 8ZD  H30  CAP  CAO  120.06  3.000
 8ZD  CAQ  CAP  CAO  119.50  3.000
 8ZD  H31  CAQ  CAR  119.71  3.000
 8ZD  H31  CAQ  CAP  120.42  3.000
 8ZD  CAR  CAQ  CAP  119.87  3.000
 8ZD  H32  CAR  CAS  119.73  3.000
 8ZD  H32  CAR  CAQ  119.71  3.000
 8ZD  CAS  CAR  CAQ  120.55  3.000
 8ZD  NAT  CAS  CAR  119.44  3.000
 8ZD  NAT  CAS  CAN  120.45  3.000
 8ZD  CAR  CAS  CAN  120.11  3.000
 8ZD  H33  NAT  CAU  117.37  3.000
 8ZD  H33  NAT  CAS  117.72  3.000
 8ZD  CAU  NAT  CAS  124.91  3.000
 8ZD  CAW  CAU  OAV  123.27  3.000
 8ZD  CAW  CAU  NAT  113.79  3.000
 8ZD  OAV  CAU  NAT  122.94  3.000
 8ZD  H35  CAW  H34  105.52  3.000
 8ZD  H35  CAW  CAX  110.06  3.000
 8ZD  H34  CAW  CAX  110.29  3.000
 8ZD  H35  CAW  CAU  108.39  3.000
 8ZD  H34  CAW  CAU  108.64  3.000
 8ZD  CAX  CAW  CAU  113.60  3.000
 8ZD  H38  CAX  H37  107.73  3.000
 8ZD  H38  CAX  H36  107.90  3.000
 8ZD  H37  CAX  H36  107.88  3.000
 8ZD  H38  CAX  CAW  109.80  3.000
 8ZD  H37  CAX  CAW  111.80  3.000
 8ZD  H36  CAX  CAW  111.58  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
 8ZD  CONST_01  CBC  CBB  CBG  CBF     0.00   0.0  0
 8ZD  CONST_02  CBC  CBD  CBE  CBF     0.00   0.0  0
 8ZD  CONST_03  CBD  CBC  CBB  CBG     0.00   0.0  0
 8ZD  CONST_04  CBD  CBE  CBF  CBG     0.00   0.0  0
 8ZD  CONST_05  CBB  CBG  CBF  CBE     0.00   0.0  0
 8ZD  CONST_06  CBB  CBC  CBD  CBE     0.00   0.0  0
 8ZD  CONST_07  CAQ  CAR  CAS  CAN     0.00   0.0  0
 8ZD  CONST_08  CAQ  CAP  CAO  CAN     0.00   0.0  0
 8ZD  CONST_09  CAR  CAQ  CAP  CAO     0.00   0.0  0
 8ZD  CONST_10  CAR  CAS  CAN  CAO     0.00   0.0  0
 8ZD  CONST_11  CAS  CAR  CAQ  CAP     0.00   0.0  0
 8ZD  CONST_12  CAS  CAN  CAO  CAP     0.00   0.0  0
 8ZD  CONST_13  CBB  CBG  CBF  CBH   180.00   0.0  0
 8ZD  CONST_14  CBD  CBE  CBF  CBH   180.00   0.0  0
 8ZD  CONST_15  NBA  CBB  CBG  CBF   180.00   0.0  0
 8ZD  CONST_16  NBA  CBB  CBC  CBD   180.00   0.0  0
 8ZD  CONST_17  CAR  CAS  CAN  CAM   180.00   0.0  0
 8ZD  CONST_18  CAP  CAO  CAN  CAM   180.00   0.0  0
 8ZD  CONST_19  NAT  CAS  CAN  CAO   180.00   0.0  0
 8ZD  CONST_20  NAT  CAS  CAR  CAQ   180.00   0.0  0
 8ZD  CONST_21  H3   CBD  CBE  CBF   180.00   0.0  0
 8ZD  CONST_22  H4   CBC  CBB  CBG   180.00   0.0  0
 8ZD  CONST_23  H2   CBE  CBF  CBG   180.00   0.0  0
 8ZD  CONST_24  H1   CBG  CBF  CBE   180.00   0.0  0
 8ZD  CONST_25  H32  CAR  CAS  CAN   180.00   0.0  0
 8ZD  CONST_26  H30  CAP  CAO  CAN   180.00   0.0  0
 8ZD  CONST_27  H31  CAQ  CAP  CAO   180.00   0.0  0
 8ZD  CONST_28  H29  CAO  CAP  CAQ   180.00   0.0  0
 8ZD  CONST_33  H5   NBA  CBB  CBG     0.00   0.0  0
 8ZD  CONST_36  CAI  NAL  CAY  OAZ   180.00   0.0  0
 8ZD  CONST_37  OAV  CAU  NAT  CAS     0.00   0.0  0
 8ZD  CONST_38  CAW  CAU  NAT  CAS   180.00   0.0  0
 8ZD  CONST_40  CAI  NAL  CAY  NBA     0.00   0.0  0
 8ZD  CONST_41  CAM  NAL  CAY  OAZ     0.00   0.0  0
 8ZD  CONST_42  CAM  NAL  CAY  NBA   180.00   0.0  0
 8ZD  Var_01    NAF  CAK  CAJ  CAI    56.05  30.0  1
 8ZD  Var_02    NAF  CAG  CAH  CAI   -56.15  30.0  1
 8ZD  Var_03    CAG  NAF  CAK  CAJ   -64.60  30.0  1
 8ZD  Var_04    CAH  CAG  NAF  CAK    64.67  30.0  1
 8ZD  Var_05    CBG  CBF  CBH  FBI   158.42  30.0  2
 8ZD  Var_06    CAS  CAN  CAM  NAL    98.11  30.0  2
 8ZD  Var_07    CAN  CAM  NAL  CAI   -84.53  30.0  2
 8ZD  Var_08    CAA  CAB  CAC  CAD   179.95  30.0  1
 8ZD  Var_09    CAX  CAW  CAU  NAT   179.89  30.0  3
 8ZD  Var_10    H24  CAA  CAB  CAC  -179.02  30.0  3
 8ZD  Var_11    H36  CAX  CAW  CAU   -57.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8ZD  chir_01  CAI  CAJ  CAH  NAL  positiv
 8ZD  chir_02  CAD  NAF  CAE  CAC  positiv

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
 8ZD  plan-1  CBH  0.020
 8ZD  plan-1  CBF  0.020
 8ZD  plan-1  CBG  0.020
 8ZD  plan-1  CBE  0.020
 8ZD  plan-1  CBD  0.020
 8ZD  plan-1  CBC  0.020
 8ZD  plan-1  CBB  0.020
 8ZD  plan-1  NBA  0.020
 8ZD  plan-1  H1   0.020
 8ZD  plan-1  H2   0.020
 8ZD  plan-1  H3   0.020
 8ZD  plan-1  H4   0.020
 8ZD  plan-2  CAM  0.020
 8ZD  plan-2  CAN  0.020
 8ZD  plan-2  CAO  0.020
 8ZD  plan-2  CAP  0.020
 8ZD  plan-2  CAQ  0.020
 8ZD  plan-2  CAR  0.020
 8ZD  plan-2  CAS  0.020
 8ZD  plan-2  NAT  0.020
 8ZD  plan-2  H29  0.020
 8ZD  plan-2  H30  0.020
 8ZD  plan-2  H31  0.020
 8ZD  plan-2  H32  0.020
 8ZD  plan-3  CBB  0.020
 8ZD  plan-3  NBA  0.020
 8ZD  plan-3  CAY  0.020
 8ZD  plan-3  OAZ  0.020
 8ZD  plan-3  NAL  0.020
 8ZD  plan-3  CAI  0.020
 8ZD  plan-3  CAM  0.020
 8ZD  plan-3  H5   0.020
 8ZD  plan-4  CAS  0.020
 8ZD  plan-4  NAT  0.020
 8ZD  plan-4  CAU  0.020
 8ZD  plan-4  OAV  0.020
 8ZD  plan-4  CAW  0.020
 8ZD  plan-4  H33  0.020

