# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:20:34 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
#
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
 8E8  8E8  1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one  ligand  59  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8E8
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
 8E8  N1   N  N     0  -0.477   1.2752   4.6083   0.6855
 8E8  C2   C  CR16  0   0.057   2.5218   4.1911   0.4715
 8E8  N3   N  N     0  -0.466   2.9337   3.0015   0.0853
 8E8  C4   C  CR56  0   0.586   1.9165   2.1623  -0.1278
 8E8  C5   C  CR56  0  -0.274   0.5579   2.4585   0.0085
 8E8  C6   C  CR6   0   0.435   0.2648   3.7590   0.4823
 8E8  NAB  N  NH2   0  -0.816  -0.9720   4.1877   0.7387
 8E8  OAC  O  O     0  -0.500   5.4540  -1.1492   1.9596
 8E8  CAD  C  CH2   0  -0.596   6.7550  -2.5772   0.5539
 8E8  CAE  C  CR16  0  -0.258  -7.2525  -3.5831   0.3443
 8E8  CAF  C  CR16  0  -0.252  -7.4489  -2.5121   1.2049
 8E8  CAG  C  CR16  0  -0.252  -6.4849  -3.4147  -0.8019
 8E8  CAI  C  CR16  0  -0.313  -6.8768  -1.2762   0.9300
 8E8  CAJ  C  CR16  0  -0.299  -5.9148  -2.1833  -1.0912
 8E8  CAK  C  CR16  0  -0.311  -3.7971   1.5026  -1.0266
 8E8  CAL  C  CR16  0  -0.328  -3.3787  -0.5448   0.1729
 8E8  CAM  C  CR16  0  -0.327  -2.4472   1.8017  -0.9791
 8E8  CAN  C  CR16  0  -0.275  -2.0288  -0.2330   0.2098
 8E8  CAO  C  CH2   0  -0.441   4.4563  -1.3566  -2.3436
 8E8  CAP  C  CH2   0  -0.443   3.2393  -0.4554  -2.1598
 8E8  CAQ  C  CH2   0  -0.324   4.5017  -2.4368  -1.2708
 8E8  CAR  C  CH2   0  -0.307   3.2763  -1.0501   0.2902
 8E8  NAU  N  N     0  -0.278   0.7768   0.3204  -0.6133
 8E8  CAY  C  CR6   0   0.308  -6.1171  -1.1223  -0.2188
 8E8  CAZ  C  CR6   0   0.358  -4.2667   0.3276  -0.4477
 8E8  CBA  C  CR6   0   0.021  -1.5413   0.9426  -0.3557
 8E8  CBB  C  CR5   0   0.275  -0.1077   1.2453  -0.3212
 8E8  CBE  C  CH1   0  -0.095   3.1878   0.0863  -0.7337
 8E8  NBF  N  NR5   0  -0.384   1.9949   0.8709  -0.4986
 8E8  NBG  N  NT    0  -0.460   4.4700  -1.8325   0.0505
 8E8  H1   H  HCR6  0   0.255   3.2953   4.9302   0.6517
 8E8  H2   H  HCH3  0   0.227   8.1587  -1.4955   1.8127
 8E8  H3   H  HCH3  0   0.227   7.4860  -2.9380   2.5686
 8E8  H4   H  HCH3  0   0.231   8.6993  -3.0905   1.3041
 8E8  H5   H  HNH2  0   0.406  -1.0987   5.0902   1.1655
 8E8  H6   H  HNH2  0   0.415  -1.7573   3.5607   0.7421
 8E8  H7   H  HCH2  0   0.265   7.1555  -2.2048  -0.3936
 8E8  H8   H  HCH2  0   0.267   6.4774  -3.6178   0.3657
 8E8  H10  H  HCR6  0   0.264  -8.0471  -2.6350   2.0982
 8E8  H11  H  HCR6  0   0.265  -6.3312  -4.2445  -1.4792
 8E8  H12  H  HCR6  0   0.272  -7.0258  -0.4372   1.5979
 8E8  H13  H  HCR6  0   0.278  -5.3224  -2.0496  -1.9881
 8E8  H14  H  HCR6  0   0.275  -4.4873   2.1741  -1.5208
 8E8  H15  H  HCR6  0   0.284  -3.7219  -1.4592   0.6381
 8E8  H16  H  HCR6  0   0.276  -2.0980   2.7051  -1.4649
 8E8  H17  H  HCR6  0   0.261  -1.3480  -0.9133   0.7048
 8E8  H18  H  HCH2  0   0.250   4.4289  -1.8242  -3.3294
 8E8  H19  H  HCH2  0   0.233   5.3753  -0.7645  -2.2959
 8E8  H20  H  HCH2  0   0.255   3.2641   0.3743  -2.8689
 8E8  H21  H  HCH2  0   0.236   2.3275  -1.0247  -2.3615
 8E8  H22  H  HCH2  0   0.247   3.6318  -3.0945  -1.3675
 8E8  H23  H  HCH2  0   0.278   5.3811  -3.0627  -1.3887
 8E8  H24  H  HCH2  0   0.275   3.2881  -0.6524   1.3019
 8E8  H25  H  HCH2  0   0.253   2.3999  -1.6980   0.1930
 8E8  H26  H  HCH1  0   0.273   4.0270   0.7674  -0.5734
 8E8  OAV  O  O2    0  -0.509  -5.6080   0.1203  -0.5084
 8E8  CAW  C  C     0   0.567   5.5121  -1.7858   0.9167
 8E8  H9   H  HCR6  0   0.261  -7.6980  -4.5446   0.5626
 8E8  CAA  C  CH3   0  -0.651   7.8302  -2.5167   1.6249

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
 8E8  OAC  CAW  double    1.223  0.020  1.223
 8E8  CAD  CAW  single    1.517  0.020  1.517
 8E8  CAD  CAA  single    1.519  0.020  1.519
 8E8  CAW  NBG  single    1.356  0.020  1.356
 8E8  C2   N3   aromatic  1.317  0.020  1.317
 8E8  C2   N1   aromatic  1.332  0.020  1.332
 8E8  N3   C4   aromatic  1.336  0.020  1.336
 8E8  N1   C6   aromatic  1.336  0.020  1.336
 8E8  NBG  CAR  single    1.447  0.020  1.447
 8E8  NBG  CAQ  single    1.453  0.020  1.453
 8E8  CAR  CBE  single    1.532  0.020  1.532
 8E8  C4   NBF  aromatic  1.346  0.020  1.346
 8E8  C4   C5   aromatic  1.397  0.020  1.397
 8E8  CBE  NBF  single    1.447  0.020  1.447
 8E8  CBE  CAP  single    1.526  0.020  1.526
 8E8  C6   C5   aromatic  1.415  0.020  1.415
 8E8  C6   NAB  single    1.334  0.020  1.334
 8E8  CAQ  CAO  single    1.523  0.020  1.523
 8E8  CAO  CAP  single    1.525  0.020  1.525
 8E8  NBF  NAU  aromatic  1.342  0.020  1.342
 8E8  C5   CBB  aromatic  1.423  0.020  1.423
 8E8  NAU  CBB  aromatic  1.313  0.020  1.313
 8E8  CBB  CBA  single    1.466  0.020  1.466
 8E8  CBA  CAM  aromatic  1.395  0.020  1.395
 8E8  CBA  CAN  aromatic  1.393  0.020  1.393
 8E8  CAM  CAK  aromatic  1.383  0.020  1.383
 8E8  CAN  CAL  aromatic  1.386  0.020  1.386
 8E8  CAK  CAZ  aromatic  1.392  0.020  1.392
 8E8  CAL  CAZ  aromatic  1.391  0.020  1.391
 8E8  CAZ  OAV  single    1.359  0.020  1.359
 8E8  CAI  CAF  aromatic  1.389  0.020  1.389
 8E8  CAI  CAY  aromatic  1.386  0.020  1.386
 8E8  OAV  CAY  single    1.374  0.020  1.374
 8E8  CAF  CAE  aromatic  1.388  0.020  1.388
 8E8  CAY  CAJ  aromatic  1.388  0.020  1.388
 8E8  CAE  CAG  aromatic  1.390  0.020  1.390
 8E8  CAJ  CAG  aromatic  1.387  0.020  1.387
 8E8  C2   H1   single    0.930  0.020  1.080
 8E8  CAA  H2   single    0.970  0.020  1.090
 8E8  CAA  H3   single    0.970  0.020  1.090
 8E8  CAA  H4   single    0.970  0.020  1.090
 8E8  NAB  H5   single    0.860  0.020  1.020
 8E8  NAB  H6   single    0.860  0.020  1.020
 8E8  CAD  H7   single    0.970  0.020  1.090
 8E8  CAD  H8   single    0.970  0.020  1.090
 8E8  CAE  H9   single    0.930  0.020  1.080
 8E8  CAF  H10  single    0.930  0.020  1.080
 8E8  CAG  H11  single    0.930  0.020  1.080
 8E8  CAI  H12  single    0.930  0.020  1.080
 8E8  CAJ  H13  single    0.930  0.020  1.080
 8E8  CAK  H14  single    0.930  0.020  1.080
 8E8  CAL  H15  single    0.930  0.020  1.080
 8E8  CAM  H16  single    0.930  0.020  1.080
 8E8  CAN  H17  single    0.930  0.020  1.080
 8E8  CAO  H18  single    0.970  0.020  1.090
 8E8  CAO  H19  single    0.970  0.020  1.090
 8E8  CAP  H20  single    0.970  0.020  1.090
 8E8  CAP  H21  single    0.970  0.020  1.090
 8E8  CAQ  H22  single    0.970  0.020  1.090
 8E8  CAQ  H23  single    0.970  0.020  1.090
 8E8  CAR  H24  single    0.970  0.020  1.090
 8E8  CAR  H25  single    0.970  0.020  1.090
 8E8  CBE  H26  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
 8E8  C6   N1   C2   118.98  3.000
 8E8  H1   C2   N3   116.18  3.000
 8E8  H1   C2   N1   115.29  3.000
 8E8  N3   C2   N1   128.53  3.000
 8E8  C4   N3   C2   112.09  3.000
 8E8  NBF  C4   C5   106.67  3.000
 8E8  C5   C4   N3   126.28  3.000
 8E8  NBF  C4   N3   127.04  3.000
 8E8  CBB  C5   C6   139.87  3.000
 8E8  CBB  C5   C4   104.57  3.000
 8E8  C6   C5   C4   115.40  3.000
 8E8  NAB  C6   C5   123.50  3.000
 8E8  NAB  C6   N1   117.90  3.000
 8E8  C5   C6   N1   118.61  3.000
 8E8  H6   NAB  H5   117.37  3.000
 8E8  H6   NAB  C6   121.65  3.000
 8E8  H5   NAB  C6   119.11  3.000
 8E8  H8   CAD  H7   105.53  3.000
 8E8  H8   CAD  CAW  109.24  3.000
 8E8  H7   CAD  CAW  109.23  3.000
 8E8  H8   CAD  CAA  109.82  3.000
 8E8  H7   CAD  CAA  109.75  3.000
 8E8  CAW  CAD  CAA  112.98  3.000
 8E8  H9   CAE  CAG  120.10  3.000
 8E8  H9   CAE  CAF  120.16  3.000
 8E8  CAG  CAE  CAF  119.74  3.000
 8E8  H10  CAF  CAI  119.48  3.000
 8E8  H10  CAF  CAE  120.16  3.000
 8E8  CAI  CAF  CAE  120.36  3.000
 8E8  H11  CAG  CAJ  119.45  3.000
 8E8  H11  CAG  CAE  120.12  3.000
 8E8  CAJ  CAG  CAE  120.43  3.000
 8E8  H12  CAI  CAY  120.05  3.000
 8E8  H12  CAI  CAF  120.70  3.000
 8E8  CAY  CAI  CAF  119.24  3.000
 8E8  H13  CAJ  CAY  120.37  3.000
 8E8  H13  CAJ  CAG  120.46  3.000
 8E8  CAY  CAJ  CAG  119.16  3.000
 8E8  H14  CAK  CAZ  119.91  3.000
 8E8  H14  CAK  CAM  120.25  3.000
 8E8  CAZ  CAK  CAM  119.84  3.000
 8E8  H15  CAL  CAZ  121.30  3.000
 8E8  H15  CAL  CAN  119.19  3.000
 8E8  CAZ  CAL  CAN  119.51  3.000
 8E8  H16  CAM  CBA  120.29  3.000
 8E8  H16  CAM  CAK  118.64  3.000
 8E8  CBA  CAM  CAK  121.04  3.000
 8E8  H17  CAN  CBA  119.74  3.000
 8E8  H17  CAN  CAL  118.91  3.000
 8E8  CBA  CAN  CAL  121.34  3.000
 8E8  H19  CAO  H18  106.99  3.000
 8E8  H19  CAO  CAQ  109.15  3.000
 8E8  H18  CAO  CAQ  109.46  3.000
 8E8  H19  CAO  CAP  110.19  3.000
 8E8  H18  CAO  CAP  109.99  3.000
 8E8  CAQ  CAO  CAP  110.97  3.000
 8E8  H21  CAP  H20  107.14  3.000
 8E8  H21  CAP  CBE  109.20  3.000
 8E8  H20  CAP  CBE  109.75  3.000
 8E8  H21  CAP  CAO  109.60  3.000
 8E8  H20  CAP  CAO  110.64  3.000
 8E8  CBE  CAP  CAO  110.44  3.000
 8E8  H23  CAQ  H22  106.72  3.000
 8E8  H23  CAQ  NBG  110.86  3.000
 8E8  H22  CAQ  NBG  108.23  3.000
 8E8  H23  CAQ  CAO  110.88  3.000
 8E8  H22  CAQ  CAO  109.89  3.000
 8E8  NBG  CAQ  CAO  110.17  3.000
 8E8  H25  CAR  H24  107.94  3.000
 8E8  H25  CAR  NBG  109.02  3.000
 8E8  H24  CAR  NBG  110.05  3.000
 8E8  H25  CAR  CBE  109.48  3.000
 8E8  H24  CAR  CBE  110.56  3.000
 8E8  NBG  CAR  CBE  109.75  3.000
 8E8  NBF  NAU  CBB  107.68  3.000
 8E8  OAV  CAY  CAJ  120.31  3.000
 8E8  CAJ  CAY  CAI  121.06  3.000
 8E8  OAV  CAY  CAI  118.58  3.000
 8E8  OAV  CAZ  CAL  123.68  3.000
 8E8  OAV  CAZ  CAK  116.32  3.000
 8E8  CAL  CAZ  CAK  119.98  3.000
 8E8  CBB  CBA  CAN  120.48  3.000
 8E8  CAN  CBA  CAM  118.28  3.000
 8E8  CBB  CBA  CAM  121.22  3.000
 8E8  CBA  CBB  NAU  120.56  3.000
 8E8  CBA  CBB  C5   129.74  3.000
 8E8  NAU  CBB  C5   109.70  3.000
 8E8  H26  CBE  NBF  105.74  3.000
 8E8  H26  CBE  CAR  108.65  3.000
 8E8  NBF  CBE  CAR  109.95  3.000
 8E8  H26  CBE  CAP  109.42  3.000
 8E8  NBF  CBE  CAP  111.84  3.000
 8E8  CAR  CBE  CAP  111.05  3.000
 8E8  CBE  NBF  NAU  120.81  3.000
 8E8  NAU  NBF  C4   111.37  3.000
 8E8  CBE  NBF  C4   127.81  3.000
 8E8  CAW  NBG  CAR  120.63  3.000
 8E8  CAR  NBG  CAQ  113.16  3.000
 8E8  CAW  NBG  CAQ  125.34  3.000
 8E8  CAZ  OAV  CAY  119.63  3.000
 8E8  NBG  CAW  CAD  117.31  3.000
 8E8  NBG  CAW  OAC  121.74  3.000
 8E8  CAD  CAW  OAC  120.94  3.000
 8E8  H4   CAA  H3   107.67  3.000
 8E8  H4   CAA  H2   107.69  3.000
 8E8  H3   CAA  H2   107.98  3.000
 8E8  H4   CAA  CAD  109.63  3.000
 8E8  H3   CAA  CAD  111.82  3.000
 8E8  H2   CAA  CAD  111.87  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
 8E8  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 8E8  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 8E8  CONST_03  CBB  C5   C6   N1    180.00   0.0  0
 8E8  CONST_04  NBF  C4   N3   C2    180.00   0.0  0
 8E8  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 8E8  CONST_06  C5   C6   N1   C2      0.00   0.0  0
 8E8  CONST_07  C6   N1   C2   N3      0.00   0.0  0
 8E8  CONST_08  NAU  NBF  C4   N3    180.00   0.0  0
 8E8  CONST_09  C6   C5   C4   N3      0.00   0.0  0
 8E8  CONST_10  CBB  C5   C4   N3    180.00   0.0  0
 8E8  CONST_11  CBB  NAU  NBF  C4      0.00   0.0  0
 8E8  CONST_12  NAU  CBB  C5   C4      0.00   0.0  0
 8E8  CONST_13  CBA  CBB  C5   C4    180.00   0.0  0
 8E8  CONST_14  NAU  NBF  C4   C5      0.00   0.0  0
 8E8  CONST_15  NBF  NAU  CBB  C5      0.00   0.0  0
 8E8  CONST_18  NBF  C4   C5   C6    180.00   0.0  0
 8E8  CONST_19  NAU  CBB  C5   C6    180.00   0.0  0
 8E8  CONST_20  CBA  CBB  C5   C6      0.00   0.0  0
 8E8  CONST_21  CAY  CAI  CAF  CAE     0.00   0.0  0
 8E8  CONST_22  CAY  CAJ  CAG  CAE     0.00   0.0  0
 8E8  CONST_23  CAJ  CAY  CAI  CAF     0.00   0.0  0
 8E8  CONST_24  CAJ  CAG  CAE  CAF     0.00   0.0  0
 8E8  CONST_25  CAI  CAF  CAE  CAG     0.00   0.0  0
 8E8  CONST_26  CAI  CAY  CAJ  CAG     0.00   0.0  0
 8E8  CONST_27  CBB  CBA  CAM  CAK   180.00   0.0  0
 8E8  CONST_28  CAN  CBA  CAM  CAK     0.00   0.0  0
 8E8  CONST_29  CAN  CAL  CAZ  CAK     0.00   0.0  0
 8E8  CONST_30  CBB  CBA  CAN  CAL   180.00   0.0  0
 8E8  CONST_31  CAM  CBA  CAN  CAL     0.00   0.0  0
 8E8  CONST_32  CAM  CAK  CAZ  CAL     0.00   0.0  0
 8E8  CONST_35  CBA  CAM  CAK  CAZ     0.00   0.0  0
 8E8  CONST_36  CBA  CAN  CAL  CAZ     0.00   0.0  0
 8E8  CONST_37  NBF  NAU  CBB  CBA   180.00   0.0  0
 8E8  CONST_38  NBF  C4   C5   CBB     0.00   0.0  0
 8E8  CONST_39  CBE  NBF  C4   N3      0.00   0.0  0
 8E8  CONST_40  CBE  NBF  C4   C5    180.00   0.0  0
 8E8  CONST_41  CBE  NBF  NAU  CBB   180.00   0.0  0
 8E8  CONST_42  NAB  C6   N1   C2    180.00   0.0  0
 8E8  CONST_43  NAB  C6   C5   C4    180.00   0.0  0
 8E8  CONST_44  CBB  C5   C6   NAB     0.00   0.0  0
 8E8  CONST_45  OAV  CAY  CAI  CAF   180.00   0.0  0
 8E8  CONST_46  OAV  CAY  CAJ  CAG   180.00   0.0  0
 8E8  CONST_47  OAV  CAZ  CAK  CAM   180.00   0.0  0
 8E8  CONST_48  OAV  CAZ  CAL  CAN   180.00   0.0  0
 8E8  CONST_49  H1   C2   N3   C4    180.00   0.0  0
 8E8  CONST_50  H12  CAI  CAF  CAE   180.00   0.0  0
 8E8  CONST_51  H13  CAJ  CAG  CAE   180.00   0.0  0
 8E8  CONST_52  H11  CAG  CAE  CAF   180.00   0.0  0
 8E8  CONST_53  H10  CAF  CAE  CAG   180.00   0.0  0
 8E8  CONST_54  H9   CAE  CAF  CAI   180.00   0.0  0
 8E8  CONST_55  H15  CAL  CAZ  CAK   180.00   0.0  0
 8E8  CONST_56  H14  CAK  CAZ  CAL   180.00   0.0  0
 8E8  CONST_57  H17  CAN  CBA  CAM   180.00   0.0  0
 8E8  CONST_58  H16  CAM  CBA  CAN   180.00   0.0  0
 8E8  CONST_59  CAR  NBG  CAW  OAC     0.00   0.0  0
 8E8  CONST_60  CAQ  NBG  CAW  OAC   180.00   0.0  0
 8E8  CONST_61  CAR  NBG  CAW  CAD   180.00   0.0  0
 8E8  CONST_62  CAQ  NBG  CAW  CAD     0.00   0.0  0
 8E8  CONST_63  H5   NAB  C6   N1      0.00   0.0  0
 8E8  CONST_64  H6   NAB  C6   N1    180.00   0.0  0
 8E8  Var_01    CAR  NBG  CAQ  CAO    60.35  30.0  1
 8E8  Var_02    NBG  CAQ  CAO  CAP   -55.54  30.0  1
 8E8  Var_03    CBE  CAR  NBG  CAQ   -60.14  30.0  1
 8E8  Var_04    CBE  CAP  CAO  CAQ    52.70  30.0  1
 8E8  Var_05    NBG  CAW  CAD  CAA  -176.89  30.0  3
 8E8  Var_06    H2   CAA  CAD  CAW   -59.89  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
 8E8  chir_01  CBE  CAR  NBF  CAP  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
 8E8  plan-1  CAE  0.020
 8E8  plan-1  CAF  0.020
 8E8  plan-1  CAG  0.020
 8E8  plan-1  CAI  0.020
 8E8  plan-1  CAJ  0.020
 8E8  plan-1  CAY  0.020
 8E8  plan-1  H10  0.020
 8E8  plan-1  H11  0.020
 8E8  plan-1  H12  0.020
 8E8  plan-1  H13  0.020
 8E8  plan-1  OAV  0.020
 8E8  plan-1  H9   0.020
 8E8  plan-2  CAK  0.020
 8E8  plan-2  CAL  0.020
 8E8  plan-2  CAM  0.020
 8E8  plan-2  CAN  0.020
 8E8  plan-2  CAZ  0.020
 8E8  plan-2  CBA  0.020
 8E8  plan-2  CBB  0.020
 8E8  plan-2  H14  0.020
 8E8  plan-2  H15  0.020
 8E8  plan-2  H16  0.020
 8E8  plan-2  H17  0.020
 8E8  plan-2  OAV  0.020
 8E8  plan-3  N1   0.020
 8E8  plan-3  C2   0.020
 8E8  plan-3  N3   0.020
 8E8  plan-3  C4   0.020
 8E8  plan-3  C5   0.020
 8E8  plan-3  C6   0.020
 8E8  plan-3  NAB  0.020
 8E8  plan-3  NAU  0.020
 8E8  plan-3  CBA  0.020
 8E8  plan-3  CBB  0.020
 8E8  plan-3  CBE  0.020
 8E8  plan-3  NBF  0.020
 8E8  plan-3  H1   0.020
 8E8  plan-4  C6   0.020
 8E8  plan-4  NAB  0.020
 8E8  plan-4  H5   0.020
 8E8  plan-4  H6   0.020
 8E8  plan-5  OAC  0.020
 8E8  plan-5  CAD  0.020
 8E8  plan-5  CAQ  0.020
 8E8  plan-5  CAR  0.020
 8E8  plan-5  NBG  0.020
 8E8  plan-5  CAW  0.020

