# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:36:15 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
#
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
 PD3  PD3  1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea  ligand  60  36  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PD3
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
 PD3  C4    C  CR56  0   0.585  -5.2722   0.7928  -0.5156
 PD3  C5    C  CR56  0  -0.272  -5.2291  -0.4943   0.0307
 PD3  C6    C  CR6   0   0.440  -6.1796  -1.4050  -0.4826
 PD3  N1    N  N     0  -0.480  -7.0023  -0.9970  -1.4516
 PD3  N3    N  N     0  -0.465  -6.1019   1.2128  -1.4766
 PD3  CAQ   C  CH2   0  -0.450  -2.5037   3.0854  -0.5664
 PD3  CAO   C  CH2   0  -0.449  -2.0661   4.4415   0.0255
 PD3  CAP   C  CH2   0  -0.456  -3.3111   5.0173   0.7171
 PD3  CAR   C  CH2   0  -0.441  -4.1095   3.7842   1.1202
 PD3  CBH   C  CR15  0  -0.083  -3.9629   2.8927  -0.1114
 PD3  NBI   N  NR5   0  -0.388  -4.3224   1.5098   0.1088
 PD3  NAV   N  N     0  -0.265  -3.6684   0.7640   1.0141
 PD3  C2    C  CR16  0   0.059  -6.9138   0.2605  -1.8842
 PD3  NAA   N  NH2   0  -0.824  -6.2956  -2.6675  -0.0602
 PD3  CBE   C  CR5   0   0.300  -4.1820  -0.4403   0.9895
 PD3  CAS   C  CH2   0  -0.651  -3.5898  -1.5304   1.8274
 PD3  CAZ   C  CR6   0   0.165  -2.4336  -2.1874   1.1109
 PD3  CAM   C  CR16  0  -0.406  -1.1578  -1.6606   1.2508
 PD3  CAH   C  CR16  0  -0.322  -2.6265  -3.2794   0.2709
 PD3  CAF   C  CR16  0  -0.232  -1.5438  -3.8252  -0.4012
 PD3  CAI   C  CR16  0  -0.324  -0.2643  -3.3083  -0.2580
 PD3  CBB   C  CR6   0   0.396  -0.0640  -2.2078   0.5770
 PD3  NAW   N  NH1   0  -0.791   1.1809  -1.6259   0.8292
 PD3  CAY   C  C     0   0.737   2.3097  -1.7061   0.0630
 PD3  OAB   O  O     0  -0.492   2.3912  -2.3519  -0.9653
 PD3  NAX   N  NH1   0  -0.795   3.3508  -0.9818   0.5865
 PD3  CBC   C  CR6   0   0.408   4.6211  -0.8273   0.0339
 PD3  CAN   C  CR16  0  -0.391   5.3400   0.3090   0.4129
 PD3  CAJ   C  CR16  0  -0.296   5.2185  -1.7508  -0.8243
 PD3  CAG   C  CR16  0  -0.237   6.5035  -1.5210  -1.2939
 PD3  CAK   C  CR16  0  -0.292   7.2201  -0.3974  -0.9205
 PD3  CBD   C  CR6   0  -0.180   6.6260   0.5157  -0.0562
 PD3  CBJ   C  CT    0   1.054   7.4128   1.7086   0.3890
 PD3  FAD   F  F     0  -0.315   8.3432   1.3709   1.2955
 PD3  FAE   F  F     0  -0.311   8.0649   2.2841  -0.6293
 PD3  FAC   F  F     0  -0.303   6.6516   2.6532   0.9497
 PD3  HAQA  H  HCH2  0   0.243  -1.8852   2.2745  -0.1800
 PD3  HAO   H  HCH2  0   0.231  -1.2732   4.2890   0.7592
 PD3  HAOA  H  HCH2  0   0.235  -1.6682   5.1161  -0.7324
 PD3  HAP   H  HCH2  0   0.239  -3.0648   5.6580   1.5643
 PD3  HAPA  H  HCH2  0   0.226  -3.8934   5.6196   0.0148
 PD3  HAR   H  HCH2  0   0.232  -3.6499   3.2993   1.9858
 PD3  HARA  H  HCH2  0   0.244  -5.1518   3.9939   1.3638
 PD3  HBH   H  HCR5  0   0.269  -4.6405   3.2485  -0.8890
 PD3  H2    H  HCR6  0   0.253  -7.6099   0.5289  -2.6725
 PD3  HNAA  H  HNH2  0   0.412  -5.8343  -2.9923   0.7700
 PD3  HNAB  H  HNH2  0   0.406  -7.0514  -3.2314  -0.4119
 PD3  HAS   H  HCH2  0   0.289  -3.2443  -1.1026   2.7699
 PD3  HASA  H  HCH2  0   0.271  -4.3463  -2.2723   2.0867
 PD3  HAM   H  HCR6  0   0.261  -1.0095  -0.8024   1.8979
 PD3  HAH   H  HCR6  0   0.239  -3.6126  -3.7067   0.1378
 PD3  HAF   H  HCR6  0   0.258  -1.6901  -4.6809  -1.0477
 PD3  HAI   H  HCR6  0   0.275   0.5552  -3.7697  -0.7837
 PD3  HNAW  H  HNH1  0   0.414   1.1932  -0.9921   1.6136
 PD3  HNAX  H  HNH1  0   0.416   3.1592  -0.3874   1.3790
 PD3  HAN   H  HCR6  0   0.284   4.8718   1.0259   1.0755
 PD3  HAJ   H  HCR6  0   0.283   4.7013  -2.6470  -1.1246
 PD3  HAG   H  HCR6  0   0.270   6.9549  -2.2443  -1.9597
 PD3  HAK   H  HCR6  0   0.273   8.2224  -0.2462  -1.2980
 PD3  HAQ   H  HCH2  0   0.244  -2.4276   3.0565  -1.6534

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
 PD3  C5   C4    aromatic  1.399  0.020  1.399
 PD3  C4   N3    aromatic  1.337  0.020  1.337
 PD3  C4   NBI   aromatic  1.344  0.020  1.344
 PD3  C6   C5    aromatic  1.413  0.020  1.413
 PD3  CBE  C5    aromatic  1.421  0.020  1.421
 PD3  NAA  C6    single    1.336  0.020  1.336
 PD3  C6   N1    aromatic  1.335  0.020  1.335
 PD3  N1   C2    aromatic  1.333  0.020  1.333
 PD3  C2   N3    aromatic  1.316  0.020  1.316
 PD3  CBH  CAQ   single    1.541  0.020  1.541
 PD3  CAQ  CAO   single    1.543  0.020  1.543
 PD3  CAQ  HAQ   single    0.970  0.020  1.090
 PD3  CAQ  HAQA  single    0.970  0.020  1.090
 PD3  CAP  CAO   single    1.536  0.020  1.536
 PD3  CAO  HAO   single    0.970  0.020  1.090
 PD3  CAO  HAOA  single    0.970  0.020  1.090
 PD3  CAR  CAP   single    1.523  0.020  1.523
 PD3  CAP  HAP   single    0.970  0.020  1.090
 PD3  CAP  HAPA  single    0.970  0.020  1.090
 PD3  CAR  CBH   single    1.527  0.020  1.527
 PD3  CAR  HAR   single    0.970  0.020  1.090
 PD3  CAR  HARA  single    0.970  0.020  1.090
 PD3  NBI  CBH   single    1.446  0.020  1.446
 PD3  CBH  HBH   single    0.970  0.020  1.090
 PD3  NAV  NBI   aromatic  1.343  0.020  1.343
 PD3  CBE  NAV   aromatic  1.309  0.020  1.309
 PD3  C2   H2    single    0.930  0.020  1.080
 PD3  NAA  HNAA  single    0.860  0.020  1.020
 PD3  NAA  HNAB  single    0.860  0.020  1.020
 PD3  CAS  CBE   single    1.497  0.020  1.497
 PD3  CAZ  CAS   single    1.511  0.020  1.511
 PD3  CAS  HAS   single    0.970  0.020  1.090
 PD3  CAS  HASA  single    0.970  0.020  1.090
 PD3  CAH  CAZ   aromatic  1.391  0.020  1.391
 PD3  CAM  CAZ   aromatic  1.387  0.020  1.387
 PD3  CBB  CAM   aromatic  1.396  0.020  1.396
 PD3  CAM  HAM   single    0.930  0.020  1.080
 PD3  CAF  CAH   aromatic  1.386  0.020  1.386
 PD3  CAH  HAH   single    0.930  0.020  1.080
 PD3  CAF  CAI   aromatic  1.387  0.020  1.387
 PD3  CAF  HAF   single    0.930  0.020  1.080
 PD3  CAI  CBB   aromatic  1.396  0.020  1.396
 PD3  CAI  HAI   single    0.930  0.020  1.080
 PD3  NAW  CBB   single    1.397  0.020  1.397
 PD3  NAW  CAY   single    1.367  0.020  1.367
 PD3  NAW  HNAW  single    0.860  0.020  1.020
 PD3  NAX  CAY   single    1.372  0.020  1.372
 PD3  CAY  OAB   double    1.217  0.020  1.217
 PD3  NAX  CBC   single    1.394  0.020  1.394
 PD3  NAX  HNAX  single    0.860  0.020  1.020
 PD3  CAJ  CBC   aromatic  1.395  0.020  1.395
 PD3  CBC  CAN   aromatic  1.397  0.020  1.397
 PD3  CAN  CBD   aromatic  1.384  0.020  1.384
 PD3  CAN  HAN   single    0.930  0.020  1.080
 PD3  CAJ  CAG   aromatic  1.387  0.020  1.387
 PD3  CAJ  HAJ   single    0.930  0.020  1.080
 PD3  CAG  CAK   aromatic  1.384  0.020  1.384
 PD3  CAG  HAG   single    0.930  0.020  1.080
 PD3  CAK  CBD   aromatic  1.391  0.020  1.391
 PD3  CAK  HAK   single    0.930  0.020  1.080
 PD3  CBD  CBJ   single    1.497  0.020  1.497
 PD3  FAE  CBJ   single    1.339  0.020  1.339
 PD3  CBJ  FAD   single    1.342  0.020  1.342
 PD3  CBJ  FAC   single    1.336  0.020  1.336

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
 PD3  NBI   C4   N3    127.21  3.000
 PD3  NBI   C4   C5    106.72  3.000
 PD3  N3    C4   C5    126.07  3.000
 PD3  CBE   C5   C6    139.95  3.000
 PD3  CBE   C5   C4    104.55  3.000
 PD3  C6    C5   C4    115.49  3.000
 PD3  NAA   C6   N1    117.69  3.000
 PD3  N1    C6   C5    118.77  3.000
 PD3  NAA   C6   C5    123.54  3.000
 PD3  C2    N1   C6    118.88  3.000
 PD3  C2    N3   C4    112.21  3.000
 PD3  HAQA  CAQ  HAQ   107.09  3.000
 PD3  HAQA  CAQ  CBH   109.85  3.000
 PD3  HAQ   CAQ  CBH   110.93  3.000
 PD3  HAQA  CAQ  CAO   110.90  3.000
 PD3  HAQ   CAQ  CAO   112.71  3.000
 PD3  CBH   CAQ  CAO   105.38  3.000
 PD3  HAOA  CAO  HAO   106.79  3.000
 PD3  HAOA  CAO  CAP   112.14  3.000
 PD3  HAO   CAO  CAP   109.79  3.000
 PD3  HAOA  CAO  CAQ   112.38  3.000
 PD3  HAO   CAO  CAQ   109.95  3.000
 PD3  CAP   CAO  CAQ   105.80  3.000
 PD3  HAPA  CAP  HAP   107.20  3.000
 PD3  HAPA  CAP  CAR   109.68  3.000
 PD3  HAP   CAP  CAR   112.86  3.000
 PD3  HAPA  CAP  CAO   110.43  3.000
 PD3  HAP   CAP  CAO   112.77  3.000
 PD3  CAR   CAP  CAO   103.91  3.000
 PD3  HARA  CAR  HAR   108.07  3.000
 PD3  HARA  CAR  CBH   112.59  3.000
 PD3  HAR   CAR  CBH   109.82  3.000
 PD3  HARA  CAR  CAP   113.84  3.000
 PD3  HAR   CAR  CAP   110.37  3.000
 PD3  CBH   CAR  CAP   102.05  3.000
 PD3  HBH   CBH  NBI   105.43  3.000
 PD3  HBH   CBH  CAR   108.95  3.000
 PD3  NBI   CBH  CAR   114.31  3.000
 PD3  HBH   CBH  CAQ   109.69  3.000
 PD3  NBI   CBH  CAQ   113.59  3.000
 PD3  CAR   CBH  CAQ   104.84  3.000
 PD3  NAV   NBI  CBH   120.85  3.000
 PD3  NAV   NBI  C4    111.16  3.000
 PD3  CBH   NBI  C4    127.98  3.000
 PD3  CBE   NAV  NBI   107.89  3.000
 PD3  H2    C2   N3    116.21  3.000
 PD3  H2    C2   N1    115.24  3.000
 PD3  N3    C2   N1    128.55  3.000
 PD3  HNAB  NAA  HNAA  116.93  3.000
 PD3  HNAB  NAA  C6    118.95  3.000
 PD3  HNAA  NAA  C6    121.82  3.000
 PD3  CAS   CBE  NAV   120.27  3.000
 PD3  CAS   CBE  C5    129.91  3.000
 PD3  NAV   CBE  C5    109.67  3.000
 PD3  HASA  CAS  HAS   106.32  3.000
 PD3  HASA  CAS  CAZ   110.35  3.000
 PD3  HAS   CAS  CAZ   109.75  3.000
 PD3  HASA  CAS  CBE   110.73  3.000
 PD3  HAS   CAS  CBE   108.86  3.000
 PD3  CAZ   CAS  CBE   110.73  3.000
 PD3  CAH   CAZ  CAM   119.11  3.000
 PD3  CAM   CAZ  CAS   119.40  3.000
 PD3  CAH   CAZ  CAS   121.45  3.000
 PD3  HAM   CAM  CBB   119.38  3.000
 PD3  HAM   CAM  CAZ   119.09  3.000
 PD3  CBB   CAM  CAZ   121.53  3.000
 PD3  HAH   CAH  CAF   119.75  3.000
 PD3  HAH   CAH  CAZ   120.68  3.000
 PD3  CAF   CAH  CAZ   119.57  3.000
 PD3  HAF   CAF  CAI   118.74  3.000
 PD3  HAF   CAF  CAH   119.68  3.000
 PD3  CAI   CAF  CAH   121.57  3.000
 PD3  HAI   CAI  CBB   121.36  3.000
 PD3  HAI   CAI  CAF   119.44  3.000
 PD3  CBB   CAI  CAF   119.20  3.000
 PD3  NAW   CBB  CAI   124.35  3.000
 PD3  NAW   CBB  CAM   116.59  3.000
 PD3  CAI   CBB  CAM   119.02  3.000
 PD3  HNAW  NAW  CAY   117.57  3.000
 PD3  HNAW  NAW  CBB   114.39  3.000
 PD3  CAY   NAW  CBB   127.61  3.000
 PD3  NAX   CAY  OAB   123.48  3.000
 PD3  OAB   CAY  NAW   124.07  3.000
 PD3  NAX   CAY  NAW   112.45  3.000
 PD3  HNAX  NAX  CBC   114.78  3.000
 PD3  HNAX  NAX  CAY   117.81  3.000
 PD3  CBC   NAX  CAY   126.78  3.000
 PD3  CAJ   CBC  CAN   119.01  3.000
 PD3  CAN   CBC  NAX   116.85  3.000
 PD3  CAJ   CBC  NAX   124.11  3.000
 PD3  HAN   CAN  CBD   120.68  3.000
 PD3  HAN   CAN  CBC   118.82  3.000
 PD3  CBD   CAN  CBC   120.50  3.000
 PD3  HAJ   CAJ  CAG   119.21  3.000
 PD3  HAJ   CAJ  CBC   121.10  3.000
 PD3  CAG   CAJ  CBC   119.69  3.000
 PD3  HAG   CAG  CAK   119.53  3.000
 PD3  HAG   CAG  CAJ   118.96  3.000
 PD3  CAK   CAG  CAJ   121.51  3.000
 PD3  HAK   CAK  CBD   121.41  3.000
 PD3  HAK   CAK  CAG   119.94  3.000
 PD3  CBD   CAK  CAG   118.66  3.000
 PD3  CBJ   CBD  CAK   118.92  3.000
 PD3  CBJ   CBD  CAN   120.43  3.000
 PD3  CAK   CBD  CAN   120.63  3.000
 PD3  FAC   CBJ  FAE   107.02  3.000
 PD3  FAC   CBJ  FAD   106.81  3.000
 PD3  FAE   CBJ  FAD   106.51  3.000
 PD3  FAC   CBJ  CBD   112.87  3.000
 PD3  FAD   CBJ  CBD   111.39  3.000
 PD3  FAE   CBJ  CBD   111.86  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
 PD3  CONST_01  N1    C6   C5   C4      0.00   0.0  0
 PD3  CONST_02  NAV   CBE  C5   C4      0.00   0.0  0
 PD3  CONST_03  N1    C2   N3   C4      0.00   0.0  0
 PD3  CONST_04  CBE   NAV  NBI  C4      0.00   0.0  0
 PD3  CONST_05  C2    N3   C4   C5      0.00   0.0  0
 PD3  CONST_06  NAV   NBI  C4   C5      0.00   0.0  0
 PD3  CONST_07  C2    N1   C6   C5      0.00   0.0  0
 PD3  CONST_08  NBI   NAV  CBE  C5      0.00   0.0  0
 PD3  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 PD3  CONST_10  NBI   C4   C5   C6    180.00   0.0  0
 PD3  CONST_11  NAV   CBE  C5   C6    180.00   0.0  0
 PD3  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 PD3  CONST_13  CBE   C5   C6   N1    180.00   0.0  0
 PD3  CONST_14  CBE   C5   C4   N3    180.00   0.0  0
 PD3  CONST_15  NAV   NBI  C4   N3    180.00   0.0  0
 PD3  CONST_16  CBE   C5   C4   NBI     0.00   0.0  0
 PD3  CONST_17  C2    N3   C4   NBI   180.00   0.0  0
 PD3  CONST_18  CAI   CAF  CAH  CAZ     0.00   0.0  0
 PD3  CONST_19  CAI   CBB  CAM  CAZ     0.00   0.0  0
 PD3  CONST_20  CAF   CAH  CAZ  CAM     0.00   0.0  0
 PD3  CONST_21  CAF   CAI  CBB  CAM     0.00   0.0  0
 PD3  CONST_22  CBB   CAM  CAZ  CAH     0.00   0.0  0
 PD3  CONST_23  CBB   CAI  CAF  CAH     0.00   0.0  0
 PD3  CONST_24  CAK   CAG  CAJ  CBC     0.00   0.0  0
 PD3  CONST_25  CAK   CBD  CAN  CBC     0.00   0.0  0
 PD3  CONST_26  CAG   CAJ  CBC  CAN     0.00   0.0  0
 PD3  CONST_27  CAG   CAK  CBD  CAN     0.00   0.0  0
 PD3  CONST_28  CBD   CAN  CBC  CAJ     0.00   0.0  0
 PD3  CONST_29  CBD   CAK  CAG  CAJ     0.00   0.0  0
 PD3  CONST_30  CBH   NBI  C4   C5    180.00   0.0  0
 PD3  CONST_31  CBH   NBI  C4   N3      0.00   0.0  0
 PD3  CONST_32  CBE   NAV  NBI  CBH   180.00   0.0  0
 PD3  CONST_33  NAA   C6   C5   C4    180.00   0.0  0
 PD3  CONST_34  CAS   CBE  C5   C4    180.00   0.0  0
 PD3  CONST_35  CAS   CBE  C5   C6      0.00   0.0  0
 PD3  CONST_36  CAS   CBE  NAV  NBI   180.00   0.0  0
 PD3  CONST_37  NAA   C6   N1   C2    180.00   0.0  0
 PD3  CONST_38  CBE   C5   C6   NAA     0.00   0.0  0
 PD3  CONST_39  CAF   CAH  CAZ  CAS   180.00   0.0  0
 PD3  CONST_40  CBB   CAM  CAZ  CAS   180.00   0.0  0
 PD3  CONST_41  NAW   CBB  CAM  CAZ   180.00   0.0  0
 PD3  CONST_42  NAW   CBB  CAI  CAF   180.00   0.0  0
 PD3  CONST_43  CAG   CAJ  CBC  NAX   180.00   0.0  0
 PD3  CONST_44  CBD   CAN  CBC  NAX   180.00   0.0  0
 PD3  CONST_45  CBJ   CBD  CAN  CBC   180.00   0.0  0
 PD3  CONST_46  CBJ   CBD  CAK  CAG   180.00   0.0  0
 PD3  CONST_47  H2    C2   N3   C4    180.00   0.0  0
 PD3  CONST_48  HAF   CAF  CAH  CAZ   180.00   0.0  0
 PD3  CONST_49  HAH   CAH  CAZ  CAM   180.00   0.0  0
 PD3  CONST_50  HAI   CAI  CBB  CAM   180.00   0.0  0
 PD3  CONST_51  HAM   CAM  CAZ  CAH   180.00   0.0  0
 PD3  CONST_52  HAG   CAG  CAJ  CBC   180.00   0.0  0
 PD3  CONST_53  HAJ   CAJ  CBC  CAN   180.00   0.0  0
 PD3  CONST_54  HAK   CAK  CBD  CAN   180.00   0.0  0
 PD3  CONST_55  HAN   CAN  CBC  CAJ   180.00   0.0  0
 PD3  CONST_60  HNAA  NAA  C6   C5      0.00   0.0  0
 PD3  CONST_61  HNAB  NAA  C6   C5    180.00   0.0  0
 PD3  CONST_62  HNAW  NAW  CBB  CAM     0.00   0.0  0
 PD3  CONST_63  HNAX  NAX  CBC  CAN     0.00   0.0  0
 PD3  CONST_64  OAB   CAY  NAW  CBB     0.00   0.0  0
 PD3  CONST_65  CBC   NAX  CAY  OAB     0.00   0.0  0
 PD3  CONST_66  NAX   CAY  NAW  CBB   180.00   0.0  0
 PD3  CONST_67  CBC   NAX  CAY  NAW   180.00   0.0  0
 PD3  Var_01    CAR   CAP  CAO  CAQ    28.08  30.0  1
 PD3  Var_02    CBH   CAR  CAP  CAO   -41.60  30.0  1
 PD3  Var_03    CBH   CAQ  CAO  CAP    -3.59  30.0  1
 PD3  Var_04    CAZ   CAS  CBE  C5     90.03  30.0  2
 PD3  Var_05    CAH   CAZ  CAS  CBE   -89.58  30.0  1
 PD3  Var_06    FAE   CBJ  CBD  CAN  -137.03  30.0  2

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
 PD3  chir_01  CBH  CAQ  CAR  NBI  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
 PD3  plan-1  CAS   0.020
 PD3  plan-1  CAZ   0.020
 PD3  plan-1  CAM   0.020
 PD3  plan-1  CAH   0.020
 PD3  plan-1  CAF   0.020
 PD3  plan-1  CAI   0.020
 PD3  plan-1  CBB   0.020
 PD3  plan-1  NAW   0.020
 PD3  plan-1  HAM   0.020
 PD3  plan-1  HAH   0.020
 PD3  plan-1  HAF   0.020
 PD3  plan-1  HAI   0.020
 PD3  plan-2  NAX   0.020
 PD3  plan-2  CBC   0.020
 PD3  plan-2  CAN   0.020
 PD3  plan-2  CAJ   0.020
 PD3  plan-2  CAG   0.020
 PD3  plan-2  CAK   0.020
 PD3  plan-2  CBD   0.020
 PD3  plan-2  CBJ   0.020
 PD3  plan-2  HAN   0.020
 PD3  plan-2  HAJ   0.020
 PD3  plan-2  HAG   0.020
 PD3  plan-2  HAK   0.020
 PD3  plan-3  C4    0.020
 PD3  plan-3  C5    0.020
 PD3  plan-3  C6    0.020
 PD3  plan-3  N1    0.020
 PD3  plan-3  N3    0.020
 PD3  plan-3  CBH   0.020
 PD3  plan-3  NBI   0.020
 PD3  plan-3  NAV   0.020
 PD3  plan-3  C2    0.020
 PD3  plan-3  NAA   0.020
 PD3  plan-3  CBE   0.020
 PD3  plan-3  CAS   0.020
 PD3  plan-3  H2    0.020
 PD3  plan-4  C6    0.020
 PD3  plan-4  NAA   0.020
 PD3  plan-4  HNAA  0.020
 PD3  plan-4  HNAB  0.020
 PD3  plan-5  CBB   0.020
 PD3  plan-5  NAW   0.020
 PD3  plan-5  CAY   0.020
 PD3  plan-5  OAB   0.020
 PD3  plan-5  NAX   0.020
 PD3  plan-5  CBC   0.020
 PD3  plan-5  HNAW  0.020
 PD3  plan-5  HNAX  0.020

