# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:10:37 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
#
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
 P3U  P3U  2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide  ligand  65  35  .  2021-08-19  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P3U
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
 P3U  CAP   C   CH2   0  -0.288  -7.7619  -0.1639   0.2880
 P3U  CAN   C   CH2   0  -0.307  -8.6946  -1.3459   0.1129
 P3U  NAU   N   NH1   0  -0.597  -8.5373  -1.9007  -1.2164
 P3U  CAO   C   CH2   0  -0.299  -7.1853  -2.3935  -1.3736
 P3U  CAQ   C   CH2   0  -0.293  -6.1939  -1.2500  -1.2442
 P3U  NBG   N   NT    0  -0.513  -6.3824  -0.5393   0.0076
 P3U  CBB   C   CR6   0   0.567  -5.3654   0.1928   0.5558
 P3U  CAM   C   CR16  0  -0.482  -4.0580   0.1848   0.0267
 P3U  NAS   N   N     0  -0.472  -5.6556   0.9190   1.6380
 P3U  CAI   C   CR16  0  -0.049  -4.6933   1.6056   2.2340
 P3U  CAJ   C   CR16  0  -0.422  -3.3798   1.6368   1.8089
 P3U  CAY   C   CR6   0   0.198  -3.0620   0.9029   0.6652
 P3U  CAZ   C   CR6   0   0.084  -1.6859   0.8934   0.1320
 P3U  CAL   C   CR16  0  -0.239  -0.8900   2.0301   0.2011
 P3U  CAX   C   CR6   0  -0.028   0.3978   2.0085  -0.2979
 P3U  CLH   CL  CL    0  -0.067   1.3322   3.4360  -0.0299
 P3U  CAK   C   CR16  0  -0.245  -1.1475  -0.2633  -0.4132
 P3U  CAW   C   CR6   0  -0.036   0.1430  -0.2827  -0.9198
 P3U  CLG   CL  CL    0  -0.063   0.6848  -1.8213  -1.4720
 P3U  CBE   C   CR6   0  -0.120   0.9373   0.8697  -0.9098
 P3U  SBI   S   S     0   1.378   2.6049   0.9318  -1.5877
 P3U  OAE   O   OS    0  -0.618   2.8080  -0.2486  -2.3941
 P3U  OAF   O   OS    0  -0.634   2.8093   2.2315  -2.1906
 P3U  NAV   N   NC1   0  -0.825   3.5909   0.8260  -0.2722
 P3U  CBD   C   CR5   0  -0.088   3.5341  -0.3550   0.4906
 P3U  CBA   C   CR5   0   0.456   2.7197  -0.6267   1.5788
 P3U  CAA   C   CH3   0  -0.747   1.7288   0.2196   2.2912
 P3U  NBH   N   NR5   0  -0.327   3.0184  -1.8869   1.9333
 P3U  CAD   C   CH3   0  -0.517   2.3868  -2.6801   2.9592
 P3U  NAT   N   N     0  -0.309   3.9474  -2.4440   1.1488
 P3U  CBC   C   CR5   0   0.320   4.2855  -1.5245   0.2679
 P3U  CAR   C   CH2   0  -0.481   5.3587  -1.7638  -0.7386
 P3U  CBF   C   CH1   0  -0.232   6.7724  -1.6986  -0.1437
 P3U  CAC   C   CH3   0  -0.658   7.8033  -2.0702  -1.2032
 P3U  CAB   C   CH3   0  -0.651   7.0745  -0.3248   0.4436
 P3U  HAP1  H   HCH2  0   0.219  -8.0742   0.6496  -0.3806
 P3U  HAP2  H   HCH2  0   0.261  -7.8331   0.2049   1.3067
 P3U  HAN1  H   HCH2  0   0.198  -8.4890  -2.0832   0.9054
 P3U  HAN2  H   HCH2  0   0.241  -9.7205  -0.9994   0.2484
 P3U  HAU   H   HNH1  0   0.358  -9.1948  -2.6570  -1.3534
 P3U  HAO1  H   HCH2  0   0.199  -6.9281  -3.1650  -0.6302
 P3U  HAO2  H   HCH2  0   0.243  -7.0671  -2.8409  -2.3617
 P3U  HAQ1  H   HCH2  0   0.252  -5.1959  -1.6820  -1.2832
 P3U  HAQ2  H   HCH2  0   0.226  -6.2961  -0.5689  -2.0994
 P3U  HAM   H   HCR6  0   0.276  -3.8237  -0.3370  -0.8891
 P3U  HAI   H   HCR6  0   0.261  -4.9873   2.1682   3.1139
 P3U  HAJ   H   HCR6  0   0.265  -2.6398   2.2012   2.3582
 P3U  HAL   H   HCR6  0   0.298  -1.2697   2.9423   0.6405
 P3U  HAK   H   HCR6  0   0.298  -1.7250  -1.1775  -0.4220
 P3U  HAV   H   HNC1  0   0.416   3.7644   1.7081   0.1960
 P3U  HAA1  H   HCH3  0   0.261   0.7030  -0.0600   2.0449
 P3U  HAA2  H   HCH3  0   0.275   1.8376   0.1443   3.3735
 P3U  HAA3  H   HCH3  0   0.250   1.8623   1.2663   2.0273
 P3U  HAD1  H   HCH3  0   0.256   1.5010  -3.1875   2.5766
 P3U  HAD2  H   HCH3  0   0.268   3.0952  -3.4226   3.3152
 P3U  HAD3  H   HCH3  0   0.256   2.0947  -2.0508   3.7956
 P3U  HAR1  H   HCH2  0   0.242   5.2087  -2.7460  -1.1952
 P3U  HAR2  H   HCH2  0   0.233   5.2717  -1.0297  -1.5426
 P3U  HBF   H   HCH1  0   0.219   6.8279  -2.4379   0.6631
 P3U  HAC1  H   HCH3  0   0.214   7.7996  -1.3473  -2.0229
 P3U  HAC2  H   HCH3  0   0.227   8.8106  -2.0860  -0.7835
 P3U  HAC3  H   HCH3  0   0.225   7.6043  -3.0555  -1.6287
 P3U  HAB1  H   HCH3  0   0.228   6.3822  -0.0619   1.2444
 P3U  HAB2  H   HCH3  0   0.226   8.0845  -0.2911   0.8557
 P3U  HAB3  H   HCH3  0   0.213   7.0014   0.4496  -0.3235

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
 P3U  CAP  CAN   single    1.516  0.020  1.516
 P3U  CAP  NBG   single    1.457  0.020  1.457
 P3U  CAN  NAU   single    1.449  0.020  1.449
 P3U  NAU  CAO   single    1.448  0.020  1.448
 P3U  CAO  CAQ   single    1.519  0.020  1.519
 P3U  CAQ  NBG   single    1.452  0.020  1.452
 P3U  NBG  CBB   single    1.368  0.020  1.368
 P3U  CBB  CAM   aromatic  1.410  0.020  1.410
 P3U  CBB  NAS   aromatic  1.335  0.020  1.335
 P3U  CAM  CAY   aromatic  1.384  0.020  1.384
 P3U  NAS  CAI   aromatic  1.324  0.020  1.324
 P3U  CAI  CAJ   aromatic  1.381  0.020  1.381
 P3U  CAJ  CAY   aromatic  1.396  0.020  1.396
 P3U  CAY  CAZ   single    1.476  0.020  1.476
 P3U  CAZ  CAL   aromatic  1.389  0.020  1.389
 P3U  CAZ  CAK   aromatic  1.388  0.020  1.388
 P3U  CAL  CAX   aromatic  1.381  0.020  1.381
 P3U  CAX  CLH   single    1.727  0.020  1.727
 P3U  CAX  CBE   aromatic  1.401  0.020  1.401
 P3U  CAK  CAW   aromatic  1.386  0.020  1.386
 P3U  CAW  CLG   single    1.722  0.020  1.722
 P3U  CAW  CBE   aromatic  1.400  0.020  1.400
 P3U  CBE  SBI   single    1.801  0.020  1.801
 P3U  SBI  OAE   double    1.444  0.020  1.444
 P3U  SBI  OAF   double    1.447  0.020  1.447
 P3U  SBI  NAV   single    1.647  0.020  1.647
 P3U  NAV  CBD   single    1.407  0.020  1.407
 P3U  CBD  CBA   aromatic  1.386  0.020  1.386
 P3U  CBD  CBC   aromatic  1.408  0.020  1.408
 P3U  CBA  CAA   single    1.485  0.020  1.485
 P3U  CBA  NBH   aromatic  1.343  0.020  1.343
 P3U  NBH  CAD   single    1.442  0.020  1.442
 P3U  NBH  NAT   aromatic  1.338  0.020  1.338
 P3U  NAT  CBC   aromatic  1.317  0.020  1.317
 P3U  CBC  CAR   single    1.491  0.020  1.491
 P3U  CAR  CBF   single    1.535  0.020  1.535
 P3U  CBF  CAC   single    1.524  0.020  1.524
 P3U  CBF  CAB   single    1.524  0.020  1.524
 P3U  CAP  HAP1  single    0.970  0.020  1.090
 P3U  CAP  HAP2  single    0.970  0.020  1.090
 P3U  CAN  HAN1  single    0.970  0.020  1.090
 P3U  CAN  HAN2  single    0.970  0.020  1.090
 P3U  NAU  HAU   single    0.890  0.020  1.040
 P3U  CAO  HAO1  single    0.970  0.020  1.090
 P3U  CAO  HAO2  single    0.970  0.020  1.090
 P3U  CAQ  HAQ1  single    0.970  0.020  1.090
 P3U  CAQ  HAQ2  single    0.970  0.020  1.090
 P3U  CAM  HAM   single    0.930  0.020  1.080
 P3U  CAI  HAI   single    0.930  0.020  1.080
 P3U  CAJ  HAJ   single    0.930  0.020  1.080
 P3U  CAL  HAL   single    0.930  0.020  1.080
 P3U  CAK  HAK   single    0.930  0.020  1.080
 P3U  NAV  HAV   single    0.890  0.020  1.040
 P3U  CAA  HAA1  single    0.970  0.020  1.090
 P3U  CAA  HAA2  single    0.970  0.020  1.090
 P3U  CAA  HAA3  single    0.970  0.020  1.090
 P3U  CAD  HAD1  single    0.970  0.020  1.090
 P3U  CAD  HAD2  single    0.970  0.020  1.090
 P3U  CAD  HAD3  single    0.970  0.020  1.090
 P3U  CAR  HAR1  single    0.970  0.020  1.090
 P3U  CAR  HAR2  single    0.970  0.020  1.090
 P3U  CBF  HBF   single    0.970  0.020  1.090
 P3U  CAC  HAC1  single    0.970  0.020  1.090
 P3U  CAC  HAC2  single    0.970  0.020  1.090
 P3U  CAC  HAC3  single    0.970  0.020  1.090
 P3U  CAB  HAB1  single    0.970  0.020  1.090
 P3U  CAB  HAB2  single    0.970  0.020  1.090
 P3U  CAB  HAB3  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
 P3U  HAP2  CAP  HAP1  107.51  3.000
 P3U  HAP2  CAP  NBG   109.28  3.000
 P3U  HAP1  CAP  NBG   110.06  3.000
 P3U  HAP2  CAP  CAN   109.45  3.000
 P3U  HAP1  CAP  CAN   109.40  3.000
 P3U  NBG   CAP  CAN   111.07  3.000
 P3U  HAN2  CAN  HAN1  107.37  3.000
 P3U  HAN2  CAN  NAU   109.73  3.000
 P3U  HAN1  CAN  NAU   112.54  3.000
 P3U  HAN2  CAN  CAP   108.46  3.000
 P3U  HAN1  CAN  CAP   108.90  3.000
 P3U  NAU   CAN  CAP   109.74  3.000
 P3U  HAU   NAU  CAO   109.75  3.000
 P3U  HAU   NAU  CAN   109.88  3.000
 P3U  CAO   NAU  CAN   109.35  3.000
 P3U  HAO2  CAO  HAO1  107.37  3.000
 P3U  HAO2  CAO  CAQ   108.37  3.000
 P3U  HAO1  CAO  CAQ   108.50  3.000
 P3U  HAO2  CAO  NAU   109.82  3.000
 P3U  HAO1  CAO  NAU   112.53  3.000
 P3U  CAQ   CAO  NAU   110.12  3.000
 P3U  HAQ2  CAQ  HAQ1  107.68  3.000
 P3U  HAQ2  CAQ  NBG   110.85  3.000
 P3U  HAQ1  CAQ  NBG   110.15  3.000
 P3U  HAQ2  CAQ  CAO   109.87  3.000
 P3U  HAQ1  CAQ  CAO   107.26  3.000
 P3U  NBG   CAQ  CAO   110.93  3.000
 P3U  CBB   NBG  CAQ   120.73  3.000
 P3U  CBB   NBG  CAP   119.28  3.000
 P3U  CAQ   NBG  CAP   114.52  3.000
 P3U  NAS   CBB  CAM   120.57  3.000
 P3U  NAS   CBB  NBG   117.02  3.000
 P3U  CAM   CBB  NBG   122.40  3.000
 P3U  HAM   CAM  CAY   119.07  3.000
 P3U  HAM   CAM  CBB   121.47  3.000
 P3U  CAY   CAM  CBB   119.41  3.000
 P3U  CAI   NAS  CBB   119.27  3.000
 P3U  HAI   CAI  CAJ   119.72  3.000
 P3U  HAI   CAI  NAS   115.92  3.000
 P3U  CAJ   CAI  NAS   124.37  3.000
 P3U  HAJ   CAJ  CAY   122.36  3.000
 P3U  HAJ   CAJ  CAI   120.44  3.000
 P3U  CAY   CAJ  CAI   117.19  3.000
 P3U  CAZ   CAY  CAJ   120.78  3.000
 P3U  CAZ   CAY  CAM   120.07  3.000
 P3U  CAJ   CAY  CAM   119.15  3.000
 P3U  CAK   CAZ  CAL   118.64  3.000
 P3U  CAK   CAZ  CAY   120.61  3.000
 P3U  CAL   CAZ  CAY   120.73  3.000
 P3U  HAL   CAL  CAX   119.16  3.000
 P3U  HAL   CAL  CAZ   120.61  3.000
 P3U  CAX   CAL  CAZ   120.22  3.000
 P3U  CBE   CAX  CLH   122.10  3.000
 P3U  CBE   CAX  CAL   121.97  3.000
 P3U  CLH   CAX  CAL   115.82  3.000
 P3U  HAK   CAK  CAW   118.83  3.000
 P3U  HAK   CAK  CAZ   120.05  3.000
 P3U  CAW   CAK  CAZ   121.09  3.000
 P3U  CBE   CAW  CLG   124.01  3.000
 P3U  CBE   CAW  CAK   120.93  3.000
 P3U  CLG   CAW  CAK   114.99  3.000
 P3U  SBI   CBE  CAW   123.44  3.000
 P3U  SBI   CBE  CAX   119.53  3.000
 P3U  CAW   CBE  CAX   117.00  3.000
 P3U  NAV   SBI  OAF   107.80  3.000
 P3U  NAV   SBI  OAE   108.02  3.000
 P3U  OAF   SBI  OAE   118.80  3.000
 P3U  NAV   SBI  CBE   104.56  3.000
 P3U  OAF   SBI  CBE   108.57  3.000
 P3U  OAE   SBI  CBE   108.19  3.000
 P3U  HAV   NAV  CBD   119.14  3.000
 P3U  HAV   NAV  SBI   114.55  3.000
 P3U  CBD   NAV  SBI   117.56  3.000
 P3U  CBC   CBD  CBA   105.96  3.000
 P3U  CBC   CBD  NAV   126.15  3.000
 P3U  CBA   CBD  NAV   127.87  3.000
 P3U  NBH   CBA  CAA   123.82  3.000
 P3U  NBH   CBA  CBD   105.10  3.000
 P3U  CAA   CBA  CBD   131.06  3.000
 P3U  HAA3  CAA  HAA2  107.16  3.000
 P3U  HAA3  CAA  HAA1  107.89  3.000
 P3U  HAA2  CAA  HAA1  107.46  3.000
 P3U  HAA3  CAA  CBA   110.49  3.000
 P3U  HAA2  CAA  CBA   111.73  3.000
 P3U  HAA1  CAA  CBA   111.90  3.000
 P3U  NAT   NBH  CAD   119.49  3.000
 P3U  NAT   NBH  CBA   112.99  3.000
 P3U  CAD   NBH  CBA   127.34  3.000
 P3U  HAD3  CAD  HAD2  108.59  3.000
 P3U  HAD3  CAD  HAD1  108.73  3.000
 P3U  HAD2  CAD  HAD1  109.07  3.000
 P3U  HAD3  CAD  NBH   110.28  3.000
 P3U  HAD2  CAD  NBH   108.87  3.000
 P3U  HAD1  CAD  NBH   111.24  3.000
 P3U  CBC   NAT  NBH   106.24  3.000
 P3U  CAR   CBC  NAT   121.61  3.000
 P3U  CAR   CBC  CBD   128.64  3.000
 P3U  NAT   CBC  CBD   109.70  3.000
 P3U  HAR2  CAR  HAR1  106.59  3.000
 P3U  HAR2  CAR  CBF   109.27  3.000
 P3U  HAR1  CAR  CBF   109.04  3.000
 P3U  HAR2  CAR  CBC   109.38  3.000
 P3U  HAR1  CAR  CBC   109.11  3.000
 P3U  CBF   CAR  CBC   113.23  3.000
 P3U  HBF   CBF  CAB   108.33  3.000
 P3U  HBF   CBF  CAC   108.24  3.000
 P3U  CAB   CBF  CAC   110.70  3.000
 P3U  HBF   CBF  CAR   107.66  3.000
 P3U  CAB   CBF  CAR   111.72  3.000
 P3U  CAC   CBF  CAR   110.07  3.000
 P3U  HAC3  CAC  HAC2  107.77  3.000
 P3U  HAC3  CAC  HAC1  107.70  3.000
 P3U  HAC2  CAC  HAC1  107.52  3.000
 P3U  HAC3  CAC  CBF   111.57  3.000
 P3U  HAC2  CAC  CBF   111.13  3.000
 P3U  HAC1  CAC  CBF   110.96  3.000
 P3U  HAB3  CAB  HAB2  107.77  3.000
 P3U  HAB3  CAB  HAB1  107.59  3.000
 P3U  HAB2  CAB  HAB1  107.62  3.000
 P3U  HAB3  CAB  CBF   110.80  3.000
 P3U  HAB2  CAB  CBF   110.90  3.000
 P3U  HAB1  CAB  CBF   111.98  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
 P3U  CONST_01  CAJ   CAY  CAM  CBB     0.00   0.0  0
 P3U  CONST_02  CAZ   CAY  CAM  CBB   180.00   0.0  0
 P3U  CONST_03  CAJ   CAI  NAS  CBB     0.00   0.0  0
 P3U  CONST_04  CAI   NAS  CBB  CAM     0.00   0.0  0
 P3U  CONST_05  CAI   CAJ  CAY  CAM     0.00   0.0  0
 P3U  CONST_08  CAY   CAM  CBB  NAS     0.00   0.0  0
 P3U  CONST_09  CAY   CAJ  CAI  NAS     0.00   0.0  0
 P3U  CONST_10  CAZ   CAY  CAJ  CAI   180.00   0.0  0
 P3U  CONST_13  CAX   CAL  CAZ  CAY   180.00   0.0  0
 P3U  CONST_14  CAW   CAK  CAZ  CAY   180.00   0.0  0
 P3U  CONST_15  CBE   CAX  CAL  CAZ     0.00   0.0  0
 P3U  CONST_16  CBE   CAW  CAK  CAZ     0.00   0.0  0
 P3U  CONST_17  CAW   CAK  CAZ  CAL     0.00   0.0  0
 P3U  CONST_18  CAW   CBE  CAX  CAL     0.00   0.0  0
 P3U  CONST_19  CAK   CAZ  CAL  CAX     0.00   0.0  0
 P3U  CONST_20  CAK   CAW  CBE  CAX     0.00   0.0  0
 P3U  CONST_21  NAT   NBH  CBA  CBD     0.00   0.0  0
 P3U  CONST_22  NBH   NAT  CBC  CBD     0.00   0.0  0
 P3U  CONST_23  NAT   CBC  CBD  CBA     0.00   0.0  0
 P3U  CONST_24  CBC   NAT  NBH  CBA     0.00   0.0  0
 P3U  CONST_25  CBC   CBD  CBA  NBH     0.00   0.0  0
 P3U  CONST_26  CAY   CAM  CBB  NBG   180.00   0.0  0
 P3U  CONST_27  CAI   NAS  CBB  NBG   180.00   0.0  0
 P3U  CONST_28  CLH   CAX  CAL  CAZ   180.00   0.0  0
 P3U  CONST_29  CLG   CAW  CAK  CAZ   180.00   0.0  0
 P3U  CONST_30  SBI   CBE  CAX  CAL   180.00   0.0  0
 P3U  CONST_31  CLG   CAW  CBE  CAX   180.00   0.0  0
 P3U  CONST_32  CAW   CBE  CAX  CLH   180.00   0.0  0
 P3U  CONST_33  SBI   CBE  CAW  CAK   180.00   0.0  0
 P3U  CONST_34  NBH   CBA  CBD  NAV   180.00   0.0  0
 P3U  CONST_35  NAT   CBC  CBD  NAV   180.00   0.0  0
 P3U  CONST_36  CAD   NBH  CBA  CBD   180.00   0.0  0
 P3U  CONST_37  CAR   CBC  CBD  CBA   180.00   0.0  0
 P3U  CONST_38  CBC   CBD  CBA  CAA   180.00   0.0  0
 P3U  CONST_39  NAT   NBH  CBA  CAA   180.00   0.0  0
 P3U  CONST_40  CAR   CBC  NAT  NBH   180.00   0.0  0
 P3U  CONST_41  CBC   NAT  NBH  CAD   180.00   0.0  0
 P3U  CONST_42  HAM   CAM  CBB  NBG     0.00   0.0  0
 P3U  CONST_43  HAI   CAI  NAS  CBB   180.00   0.0  0
 P3U  CONST_44  HAJ   CAJ  CAY  CAM   180.00   0.0  0
 P3U  CONST_45  HAL   CAL  CAZ  CAY     0.00   0.0  0
 P3U  CONST_46  HAK   CAK  CAZ  CAY     0.00   0.0  0
 P3U  Var_01    CAO   NAU  CAN  CAP    62.61  30.0  1
 P3U  Var_02    CAO   CAQ  NBG  CAP   -49.14  30.0  1
 P3U  Var_03    CAM   CBB  NBG  CAP  -159.39  30.0  2
 P3U  Var_04    CAQ   NBG  CAP  CAN    49.57  30.0  1
 P3U  Var_05    CAQ   CAO  NAU  CAN   -62.47  30.0  1
 P3U  Var_06    NBG   CAP  CAN  NAU   -55.34  30.0  1
 P3U  Var_07    NBG   CAQ  CAO  NAU    54.88  30.0  1
 P3U  Var_08    OAE   SBI  CBE  CAX  -168.10  30.0  2
 P3U  Var_09    CBD   NAV  SBI  CBE    63.22  30.0  3
 P3U  Var_10    CBF   CAR  CBC  CBD   101.95  30.0  2
 P3U  Var_11    HAA1  CAA  CBA  CBD   104.94  30.0  2
 P3U  Var_12    HAD1  CAD  NBH  CBA    85.65  30.0  2
 P3U  Var_13    CAC   CBF  CAR  CBC   175.16  30.0  3
 P3U  Var_14    HAC1  CAC  CBF  CAR    63.72  30.0  3
 P3U  Var_15    HAB1  CAB  CBF  CAR    60.19  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
 P3U  plan-1  NAV  0.020
 P3U  plan-1  CBD  0.020
 P3U  plan-1  CBA  0.020
 P3U  plan-1  CAA  0.020
 P3U  plan-1  NBH  0.020
 P3U  plan-1  CAD  0.020
 P3U  plan-1  NAT  0.020
 P3U  plan-1  CBC  0.020
 P3U  plan-1  CAR  0.020
 P3U  plan-2  NBG  0.020
 P3U  plan-2  CBB  0.020
 P3U  plan-2  CAM  0.020
 P3U  plan-2  NAS  0.020
 P3U  plan-2  CAI  0.020
 P3U  plan-2  CAJ  0.020
 P3U  plan-2  CAY  0.020
 P3U  plan-2  CAZ  0.020
 P3U  plan-2  HAM  0.020
 P3U  plan-2  HAI  0.020
 P3U  plan-2  HAJ  0.020
 P3U  plan-3  CAY  0.020
 P3U  plan-3  CAZ  0.020
 P3U  plan-3  CAL  0.020
 P3U  plan-3  CAX  0.020
 P3U  plan-3  CLH  0.020
 P3U  plan-3  CAK  0.020
 P3U  plan-3  CAW  0.020
 P3U  plan-3  CLG  0.020
 P3U  plan-3  CBE  0.020
 P3U  plan-3  SBI  0.020
 P3U  plan-3  HAL  0.020
 P3U  plan-3  HAK  0.020
 P3U  plan-4  SBI  0.020
 P3U  plan-4  NAV  0.020
 P3U  plan-4  CBD  0.020
 P3U  plan-4  HAV  0.020

