# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:14:27 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
#
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
 H86  H86  3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium  ligand  69  35  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H86
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
 H86  CAA   C  CH3   0  -0.662  13.6874  -1.8746   0.4737
 H86  CAP   C  CH2   0  -0.419  12.4983  -0.9239   0.4488
 H86  CAQ   C  CH2   0  -0.406  11.1663  -1.6500   0.3041
 H86  CAR   C  CH2   0  -0.412   9.9659  -0.7120   0.2758
 H86  CAS   C  CH2   0  -0.412   8.6379  -1.4420   0.1176
 H86  CAT   C  CH2   0  -0.413   7.4362  -0.5057   0.0846
 H86  CAU   C  CH2   0  -0.414   6.1119  -1.2384  -0.0879
 H86  CAV   C  CH2   0  -0.428   4.9124  -0.2997  -0.1262
 H86  CAW   C  CH2   0  -0.459   3.5949  -1.0428  -0.3164
 H86  CAX   C  CH2   0  -0.194   2.4289  -0.0816  -0.3607
 H86  OAZ   O  O2    0  -0.454   1.2342  -0.8429  -0.5681
 H86  CBC   C  CR6   0   0.357   0.0722  -0.2156  -0.6509
 H86  CAM   C  CR16  0  -0.294  -0.1178   1.1611  -0.5543
 H86  CAN   C  CR16  0  -0.024  -1.0401  -1.0182  -0.8661
 H86  NBG   N  NR6   1  -0.405  -2.2550  -0.4770  -0.9638
 H86  CAY   C  CH2   0  -0.343  -3.4056  -1.3833  -1.1441
 H86  CBF   C  CH1   0  -0.877  -3.6694  -2.2357   0.1001
 H86  PBI   P  P     0   1.418  -3.8491  -1.1797   1.5804
 H86  OAF   O  O     0  -0.681  -4.6156   0.0602   1.3456
 H86  OAG   O  OH1   0  -0.745  -4.4371  -2.2498   2.6143
 H86  OAC   O  OH1   0  -0.731  -2.3647  -0.8212   2.0581
 H86  PBH   P  P     0   1.407  -5.1869  -3.2416  -0.1594
 H86  OAD   O  OH1   0  -0.733  -4.9234  -3.9378  -1.5719
 H86  OAE   O  OH1   0  -0.729  -5.0193  -4.5160   0.7851
 H86  OAB   O  O     0  -0.683  -6.4229  -2.4406  -0.0297
 H86  CAO   C  CR16  0   0.019  -2.4632   0.8402  -0.8699
 H86  CBE   C  CR6   0   0.011  -1.3953   1.6949  -0.6696
 H86  CBD   C  CR6   0   0.111  -1.6277   3.1473  -0.5731
 H86  CAK   C  CR16  0  -0.473  -0.9312   3.8923   0.3747
 H86  CBA   C  CR6   0   0.572  -1.1671   5.2504   0.4474
 H86  FAH   F  F     0  -0.301  -0.5087   5.9686   1.3610
 H86  CAJ   C  CR16  0  -0.558  -2.0626   5.9005  -0.3793
 H86  CBB   C  CR6   0   0.573  -2.7323   5.1265  -1.3071
 H86  FAI   F  F     0  -0.301  -3.5983   5.7261  -2.1285
 H86  CAL   C  CR16  0  -0.473  -2.5379   3.7648  -1.4269
 H86  HAA1  H  HCH3  0   0.216  13.6157  -2.5705   1.3114
 H86  HAA2  H  HCH3  0   0.215  13.7357  -2.4666  -0.4424
 H86  HAA3  H  HCH3  0   0.226  14.6317  -1.3374   0.5692
 H86  HAP1  H  HCH2  0   0.210  12.4873  -0.3248   1.3649
 H86  HAP2  H  HCH2  0   0.210  12.6134  -0.2130  -0.3755
 H86  HAQ1  H  HCH2  0   0.205  11.1793  -2.2499  -0.6133
 H86  HAQ2  H  HCH2  0   0.206  11.0503  -2.3624   1.1286
 H86  HAR1  H  HCH2  0   0.206   9.9479  -0.1176   1.1964
 H86  HAR2  H  HCH2  0   0.206  10.0856   0.0045  -0.5445
 H86  HAS1  H  HCH2  0   0.207   8.6583  -2.0369  -0.8026
 H86  HAS2  H  HCH2  0   0.207   8.5167  -2.1583   0.9378
 H86  HAT1  H  HCH2  0   0.208   7.4096   0.0837   1.0080
 H86  HAT2  H  HCH2  0   0.208   7.5609   0.2146  -0.7314
 H86  HAU1  H  HCH2  0   0.212   6.1395  -1.8277  -1.0111
 H86  HAU2  H  HCH2  0   0.212   5.9838  -1.9574   0.7284
 H86  HAV1  H  HCH2  0   0.220   4.8777   0.2824   0.8009
 H86  HAV2  H  HCH2  0   0.220   5.0452   0.4236  -0.9375
 H86  HAW1  H  HCH2  0   0.237   3.6270  -1.6176  -1.2464
 H86  HAW2  H  HCH2  0   0.237   3.4514  -1.7562   0.5000
 H86  HAX1  H  HCH2  0   0.243   2.3521   0.4772   0.5778
 H86  HAX2  H  HCH2  0   0.243   2.5542   0.6359  -1.1777
 H86  HAM   H  HCR6  0   0.331   0.7217   1.8287  -0.4178
 H86  HAN   H  HCR6  0   0.361  -0.9572  -2.0911  -0.9676
 H86  HAY1  H  HCH2  0   0.324  -4.2654  -0.7676  -1.3953
 H86  HAY2  H  HCH2  0   0.344  -3.1833  -2.0174  -1.9993
 H86  HBF   H  HCH1  0   0.363  -2.8445  -2.9398   0.2543
 H86  HOAG  H  HOH1  0   0.512  -4.7885  -1.8883   3.4418
 H86  HOAC  H  HOH1  0   0.499  -1.8274  -1.5549   2.3866
 H86  HOAD  H  HOH1  0   0.507  -5.5980  -3.7449  -2.2379
 H86  HOAE  H  HOH1  0   0.500  -5.1091  -4.3302   1.7304
 H86  HAO   H  HCR6  0   0.352  -3.4832   1.1821  -0.9491
 H86  HAK   H  HCR6  0   0.294  -0.2374   3.4264   1.0622
 H86  HAJ   H  HCR6  0   0.314  -2.2329   6.9663  -0.3026
 H86  HAL   H  HCR6  0   0.295  -3.0664   3.2078  -2.1895

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
 H86  OAF  PBI   double    1.476  0.020  1.476
 H86  OAG  PBI   single    1.600  0.020  1.600
 H86  PBI  OAC   single    1.600  0.020  1.600
 H86  PBI  CBF   single    1.827  0.020  1.827
 H86  OAB  PBH   double    1.478  0.020  1.478
 H86  OAD  PBH   single    1.597  0.020  1.597
 H86  CBF  PBH   single    1.839  0.020  1.839
 H86  CBF  CAY   single    1.531  0.020  1.531
 H86  PBH  OAE   single    1.595  0.020  1.595
 H86  CAY  NBG   single    1.476  0.020  1.476
 H86  NBG  CAN   aromatic  1.334  0.020  1.334
 H86  NBG  CAO   aromatic  1.337  0.020  1.337
 H86  CAN  CBC   aromatic  1.388  0.020  1.388
 H86  CAX  CAW   single    1.512  0.020  1.512
 H86  CAX  OAZ   single    1.432  0.020  1.432
 H86  CAW  CAV   single    1.525  0.020  1.525
 H86  CAU  CAT   single    1.523  0.020  1.523
 H86  CAU  CAV   single    1.524  0.020  1.524
 H86  CAT  CAS   single    1.524  0.020  1.524
 H86  CAO  CBE   aromatic  1.382  0.020  1.382
 H86  CBC  OAZ   single    1.323  0.020  1.323
 H86  CBC  CAM   aromatic  1.393  0.020  1.393
 H86  CAS  CAR   single    1.524  0.020  1.524
 H86  CAR  CAQ   single    1.524  0.020  1.524
 H86  CBE  CAM   aromatic  1.389  0.020  1.389
 H86  CBE  CBD   single    1.474  0.020  1.474
 H86  CAQ  CAP   single    1.524  0.020  1.524
 H86  CAP  CAA   single    1.523  0.020  1.523
 H86  CBD  CAK   aromatic  1.392  0.020  1.392
 H86  CBD  CAL   aromatic  1.392  0.020  1.392
 H86  CAK  CBA   aromatic  1.380  0.020  1.380
 H86  CAL  CBB   aromatic  1.381  0.020  1.381
 H86  CBA  FAH   single    1.336  0.020  1.336
 H86  CBA  CAJ   aromatic  1.381  0.020  1.381
 H86  CBB  CAJ   aromatic  1.381  0.020  1.381
 H86  CBB  FAI   single    1.336  0.020  1.336
 H86  CAA  HAA1  single    0.970  0.020  1.090
 H86  CAA  HAA2  single    0.970  0.020  1.090
 H86  CAA  HAA3  single    0.970  0.020  1.090
 H86  CAP  HAP1  single    0.970  0.020  1.090
 H86  CAP  HAP2  single    0.970  0.020  1.090
 H86  CAQ  HAQ1  single    0.970  0.020  1.090
 H86  CAQ  HAQ2  single    0.970  0.020  1.090
 H86  CAR  HAR1  single    0.970  0.020  1.090
 H86  CAR  HAR2  single    0.970  0.020  1.090
 H86  CAS  HAS1  single    0.970  0.020  1.090
 H86  CAS  HAS2  single    0.970  0.020  1.090
 H86  CAT  HAT1  single    0.970  0.020  1.090
 H86  CAT  HAT2  single    0.970  0.020  1.090
 H86  CAU  HAU1  single    0.970  0.020  1.090
 H86  CAU  HAU2  single    0.970  0.020  1.090
 H86  CAV  HAV1  single    0.970  0.020  1.090
 H86  CAV  HAV2  single    0.970  0.020  1.090
 H86  CAW  HAW1  single    0.970  0.020  1.090
 H86  CAW  HAW2  single    0.970  0.020  1.090
 H86  CAX  HAX1  single    0.970  0.020  1.090
 H86  CAX  HAX2  single    0.970  0.020  1.090
 H86  CAM  HAM   single    0.930  0.020  1.080
 H86  CAN  HAN   single    0.930  0.020  1.080
 H86  CAY  HAY1  single    0.970  0.020  1.090
 H86  CAY  HAY2  single    0.970  0.020  1.090
 H86  CBF  HBF   single    0.970  0.020  1.090
 H86  OAG  HOAG  single    0.850  0.020  0.980
 H86  OAC  HOAC  single    0.850  0.020  0.980
 H86  OAD  HOAD  single    0.850  0.020  0.980
 H86  OAE  HOAE  single    0.850  0.020  0.980
 H86  CAO  HAO   single    0.930  0.020  1.080
 H86  CAK  HAK   single    0.930  0.020  1.080
 H86  CAJ  HAJ   single    0.930  0.020  1.080
 H86  CAL  HAL   single    0.930  0.020  1.080

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
 H86  HAA3  CAA  HAA2  107.59  3.000
 H86  HAA3  CAA  HAA1  107.68  3.000
 H86  HAA2  CAA  HAA1  107.53  3.000
 H86  HAA3  CAA  CAP   111.72  3.000
 H86  HAA2  CAA  CAP   111.06  3.000
 H86  HAA1  CAA  CAP   111.06  3.000
 H86  HAP2  CAP  HAP1  106.00  3.000
 H86  HAP2  CAP  CAQ   109.26  3.000
 H86  HAP1  CAP  CAQ   109.36  3.000
 H86  HAP2  CAP  CAA   109.61  3.000
 H86  HAP1  CAP  CAA   109.62  3.000
 H86  CAQ   CAP  CAA   112.75  3.000
 H86  HAQ2  CAQ  HAQ1  105.97  3.000
 H86  HAQ2  CAQ  CAR   109.32  3.000
 H86  HAQ1  CAQ  CAR   109.31  3.000
 H86  HAQ2  CAQ  CAP   109.32  3.000
 H86  HAQ1  CAQ  CAP   109.26  3.000
 H86  CAR   CAQ  CAP   113.40  3.000
 H86  HAR2  CAR  HAR1  106.02  3.000
 H86  HAR2  CAR  CAS   109.32  3.000
 H86  HAR1  CAR  CAS   109.44  3.000
 H86  HAR2  CAR  CAQ   109.29  3.000
 H86  HAR1  CAR  CAQ   109.34  3.000
 H86  CAS   CAR  CAQ   113.18  3.000
 H86  HAS2  CAS  HAS1  106.01  3.000
 H86  HAS2  CAS  CAT   109.31  3.000
 H86  HAS1  CAS  CAT   109.27  3.000
 H86  HAS2  CAS  CAR   109.38  3.000
 H86  HAS1  CAS  CAR   109.32  3.000
 H86  CAT   CAS  CAR   113.28  3.000
 H86  HAT2  CAT  HAT1  106.06  3.000
 H86  HAT2  CAT  CAU   109.32  3.000
 H86  HAT1  CAT  CAU   109.45  3.000
 H86  HAT2  CAT  CAS   109.29  3.000
 H86  HAT1  CAT  CAS   109.36  3.000
 H86  CAU   CAT  CAS   113.11  3.000
 H86  HAU2  CAU  HAU1  106.13  3.000
 H86  HAU2  CAU  CAV   109.33  3.000
 H86  HAU1  CAU  CAV   109.27  3.000
 H86  HAU2  CAU  CAT   109.45  3.000
 H86  HAU1  CAU  CAT   109.40  3.000
 H86  CAV   CAU  CAT   113.01  3.000
 H86  HAV2  CAV  HAV1  106.25  3.000
 H86  HAV2  CAV  CAW   109.54  3.000
 H86  HAV1  CAV  CAW   109.71  3.000
 H86  HAV2  CAV  CAU   109.27  3.000
 H86  HAV1  CAV  CAU   109.34  3.000
 H86  CAW   CAV  CAU   112.53  3.000
 H86  HAW2  CAW  HAW1  107.21  3.000
 H86  HAW2  CAW  CAX   109.60  3.000
 H86  HAW1  CAW  CAX   109.38  3.000
 H86  HAW2  CAW  CAV   109.77  3.000
 H86  HAW1  CAW  CAV   109.68  3.000
 H86  CAX   CAW  CAV   111.12  3.000
 H86  HAX2  CAX  HAX1  108.26  3.000
 H86  HAX2  CAX  OAZ   109.63  3.000
 H86  HAX1  CAX  OAZ   109.69  3.000
 H86  HAX2  CAX  CAW   110.51  3.000
 H86  HAX1  CAX  CAW   110.70  3.000
 H86  OAZ   CAX  CAW   108.04  3.000
 H86  CBC   OAZ  CAX   119.32  3.000
 H86  CAN   CBC  CAM   118.22  3.000
 H86  CAM   CBC  OAZ   125.73  3.000
 H86  CAN   CBC  OAZ   116.05  3.000
 H86  HAM   CAM  CBE   119.15  3.000
 H86  HAM   CAM  CBC   120.87  3.000
 H86  CBE   CAM  CBC   119.96  3.000
 H86  HAN   CAN  NBG   117.76  3.000
 H86  HAN   CAN  CBC   121.80  3.000
 H86  NBG   CAN  CBC   120.43  3.000
 H86  CAO   NBG  CAY   119.49  3.000
 H86  CAO   NBG  CAN   122.45  3.000
 H86  CAY   NBG  CAN   118.03  3.000
 H86  HAY2  CAY  HAY1  108.08  3.000
 H86  HAY2  CAY  CBF   110.46  3.000
 H86  HAY1  CAY  CBF   111.52  3.000
 H86  HAY2  CAY  NBG   107.14  3.000
 H86  HAY1  CAY  NBG   107.28  3.000
 H86  CBF   CAY  NBG   112.15  3.000
 H86  HBF   CBF  PBH   106.84  3.000
 H86  HBF   CBF  PBI   109.36  3.000
 H86  PBH   CBF  PBI   110.44  3.000
 H86  HBF   CBF  CAY   110.03  3.000
 H86  PBH   CBF  CAY   109.39  3.000
 H86  PBI   CBF  CAY   110.70  3.000
 H86  OAC   PBI  OAG   107.33  3.000
 H86  OAC   PBI  OAF   109.94  3.000
 H86  OAG   PBI  OAF   118.27  3.000
 H86  OAC   PBI  CBF   106.27  3.000
 H86  OAG   PBI  CBF    99.97  3.000
 H86  OAF   PBI  CBF   114.05  3.000
 H86  HOAG  OAG  PBI   115.82  3.000
 H86  HOAC  OAC  PBI   116.55  3.000
 H86  OAB   PBH  OAE   117.95  3.000
 H86  OAE   PBH  OAD    99.10  3.000
 H86  OAB   PBH  OAD   116.86  3.000
 H86  OAE   PBH  CBF   105.47  3.000
 H86  OAD   PBH  CBF   103.13  3.000
 H86  OAB   PBH  CBF   112.40  3.000
 H86  HOAD  OAD  PBH   114.02  3.000
 H86  HOAE  OAE  PBH   114.54  3.000
 H86  HAO   CAO  CBE   123.03  3.000
 H86  HAO   CAO  NBG   117.03  3.000
 H86  CBE   CAO  NBG   119.94  3.000
 H86  CBD   CBE  CAO   119.79  3.000
 H86  CBD   CBE  CAM   121.21  3.000
 H86  CAO   CBE  CAM   119.00  3.000
 H86  CAL   CBD  CAK   120.47  3.000
 H86  CAL   CBD  CBE   120.00  3.000
 H86  CAK   CBD  CBE   119.53  3.000
 H86  HAK   CAK  CBA   119.98  3.000
 H86  HAK   CAK  CBD   121.52  3.000
 H86  CBA   CAK  CBD   118.48  3.000
 H86  CAJ   CBA  FAH   118.42  3.000
 H86  CAJ   CBA  CAK   122.84  3.000
 H86  FAH   CBA  CAK   118.74  3.000
 H86  HAJ   CAJ  CBB   121.55  3.000
 H86  HAJ   CAJ  CBA   121.55  3.000
 H86  CBB   CAJ  CBA   116.91  3.000
 H86  CAL   CBB  FAI   118.73  3.000
 H86  FAI   CBB  CAJ   118.41  3.000
 H86  CAL   CBB  CAJ   122.86  3.000
 H86  HAL   CAL  CBB   120.00  3.000
 H86  HAL   CAL  CBD   121.53  3.000
 H86  CBB   CAL  CBD   118.44  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
 H86  CONST_01  CAO   NBG  CAN  CBC     0.00   0.0  0
 H86  CONST_02  CAO   CBE  CAM  CBC     0.00   0.0  0
 H86  CONST_03  CBD   CBE  CAM  CBC   180.00   0.0  0
 H86  CONST_04  NBG   CAN  CBC  CAM     0.00   0.0  0
 H86  CONST_05  NBG   CAO  CBE  CAM     0.00   0.0  0
 H86  CONST_08  CBE   CAO  NBG  CAN     0.00   0.0  0
 H86  CONST_09  CBE   CAM  CBC  CAN     0.00   0.0  0
 H86  CONST_10  CBD   CBE  CAO  NBG   180.00   0.0  0
 H86  CONST_13  CBA   CAK  CBD  CBE   180.00   0.0  0
 H86  CONST_14  CBB   CAL  CBD  CBE   180.00   0.0  0
 H86  CONST_15  CAJ   CBA  CAK  CBD     0.00   0.0  0
 H86  CONST_16  CAJ   CBB  CAL  CBD     0.00   0.0  0
 H86  CONST_17  CBB   CAL  CBD  CAK     0.00   0.0  0
 H86  CONST_18  CBB   CAJ  CBA  CAK     0.00   0.0  0
 H86  CONST_19  CAL   CBD  CAK  CBA     0.00   0.0  0
 H86  CONST_20  CAL   CBB  CAJ  CBA     0.00   0.0  0
 H86  CONST_21  NBG   CAN  CBC  OAZ   180.00   0.0  0
 H86  CONST_22  CBE   CAM  CBC  OAZ   180.00   0.0  0
 H86  CONST_23  CAY   NBG  CAN  CBC   180.00   0.0  0
 H86  CONST_24  CBE   CAO  NBG  CAY   180.00   0.0  0
 H86  CONST_25  FAH   CBA  CAK  CBD   180.00   0.0  0
 H86  CONST_26  FAI   CBB  CAL  CBD   180.00   0.0  0
 H86  CONST_27  FAI   CBB  CAJ  CBA   180.00   0.0  0
 H86  CONST_28  CBB   CAJ  CBA  FAH   180.00   0.0  0
 H86  CONST_29  HAN   CAN  CBC  CAM   180.00   0.0  0
 H86  CONST_30  HAO   CAO  CBE  CAM   180.00   0.0  0
 H86  CONST_31  HAM   CAM  CBC  CAN   180.00   0.0  0
 H86  CONST_32  HAK   CAK  CBD  CBE     0.00   0.0  0
 H86  CONST_33  HAL   CAL  CBD  CBE     0.00   0.0  0
 H86  CONST_34  HAJ   CAJ  CBA  CAK   180.00   0.0  0
 H86  Var_01    CAN   CBC  OAZ  CAX   179.37  30.0  2
 H86  Var_02    CBF   CAY  NBG  CAN    68.04  30.0  2
 H86  Var_03    PBI   CBF  CAY  NBG    53.90  30.0  2
 H86  Var_04    HAX1  CAX  OAZ  CBC    59.63  30.0  1
 H86  Var_05    CAR   CAQ  CAP  CAA  -179.93  30.0  1
 H86  Var_06    CAS   CAR  CAQ  CAP   179.45  30.0  1
 H86  Var_07    CAT   CAS  CAR  CAQ  -179.82  30.0  1
 H86  Var_08    CAU   CAT  CAS  CAR   179.41  30.0  1
 H86  Var_09    CAV   CAU  CAT  CAS  -179.77  30.0  1
 H86  Var_10    CAW   CAV  CAU  CAT   179.29  30.0  3
 H86  Var_11    CAX   CAW  CAV  CAU  -179.55  30.0  1
 H86  Var_12    OAZ   CAX  CAW  CAV   178.82  30.0  1
 H86  Var_13    OAF   PBI  CBF  CAY    40.31  30.0  3
 H86  Var_14    OAB   PBH  CBF  CAY   -75.88  30.0  3
 H86  Var_15    HAA1  CAA  CAP  CAQ   -60.23  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
 H86  plan-1  OAZ  0.020
 H86  plan-1  CBC  0.020
 H86  plan-1  CAM  0.020
 H86  plan-1  CAN  0.020
 H86  plan-1  NBG  0.020
 H86  plan-1  CAY  0.020
 H86  plan-1  CAO  0.020
 H86  plan-1  CBE  0.020
 H86  plan-1  CBD  0.020
 H86  plan-1  HAM  0.020
 H86  plan-1  HAN  0.020
 H86  plan-1  HAO  0.020
 H86  plan-2  CBE  0.020
 H86  plan-2  CBD  0.020
 H86  plan-2  CAK  0.020
 H86  plan-2  CBA  0.020
 H86  plan-2  FAH  0.020
 H86  plan-2  CAJ  0.020
 H86  plan-2  CBB  0.020
 H86  plan-2  FAI  0.020
 H86  plan-2  CAL  0.020
 H86  plan-2  HAK  0.020
 H86  plan-2  HAJ  0.020
 H86  plan-2  HAL  0.020

