# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:28:55 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
#
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
 2E8  2E8  3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  59  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2E8
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
 2E8  CAL  C  CH2   0  -0.427  -5.6048  -1.5761  -1.0576
 2E8  CAN  C  CH2   0  -0.276  -6.1119  -2.6140  -0.0696
 2E8  NBD  N  NT    0  -0.407  -6.2731  -2.0441   1.2538
 2E8  CAB  C  CH3   0  -0.519  -6.8440  -3.0001   2.1737
 2E8  CAO  C  CH2   0  -0.273  -5.0205  -1.5116   1.7540
 2E8  CAM  C  CH2   0  -0.428  -4.4684  -0.4312   0.8366
 2E8  CBC  C  CH1   0  -0.258  -4.2909  -0.9634  -0.5819
 2E8  CAP  C  CH2   0  -0.287  -3.8347   0.1109  -1.5620
 2E8  NBE  N  NR5   0  -0.371  -2.5735   0.7124  -1.1944
 2E8  NAS  N  N     0  -0.279  -1.4316   0.0179  -1.2976
 2E8  C4   C  CR56  0   0.578  -2.3647   1.9191  -0.6379
 2E8  N3   N  N     0  -0.464  -3.2814   2.8584  -0.3860
 2E8  C2   C  CR16  0   0.051  -2.7479   3.9442   0.1328
 2E8  N1   N  N     0  -0.477  -1.4650   4.1994   0.3862
 2E8  C6   C  CR6   0   0.433  -0.5535   3.2617   0.1165
 2E8  NAC  N  NH2   0  -0.816   0.7286   3.5566   0.3371
 2E8  C5   C  CR56  0  -0.260  -0.9935   2.0139  -0.3856
 2E8  CAX  C  CR5   0   0.266  -0.4643   0.7665  -0.8185
 2E8  CAV  C  CR6   0   0.030   0.9169   0.2769  -0.7943
 2E8  CAJ  C  CR16  0  -0.409   1.7118   0.4504   0.3117
 2E8  CAE  C  CR16  0  -0.282   1.4399  -0.4150  -1.9174
 2E8  CAG  C  CR16  0  -0.311   2.7215  -0.8824  -1.9188
 2E8  CAY  C  CR66  0   0.139   3.5673  -0.6963  -0.7961
 2E8  CAI  C  CR16  0  -0.436   4.8956  -1.1581  -0.7783
 2E8  CAZ  C  CR66  0   0.121   3.0430  -0.0225   0.3369
 2E8  CAF  C  CR16  0  -0.299   3.8781   0.1480   1.4609
 2E8  CAD  C  CR16  0  -0.378   5.1680  -0.3097   1.4667
 2E8  CAU  C  CR6   0   0.406   5.6926  -0.9697   0.3292
 2E8  OAT  O  O2    0  -0.472   6.9512  -1.4359   0.2599
 2E8  CAK  C  CH2   0  -0.192   7.8284  -1.2664   1.3672
 2E8  CAA  C  CH3   0  -0.682   9.1771  -1.8241   0.9790
 2E8  H1   H  HCH2  0   0.236  -5.4793  -2.0406  -2.0391
 2E8  H2   H  HCH2  0   0.219  -6.3577  -0.7883  -1.1688
 2E8  H3   H  HCH2  0   0.234  -7.0782  -3.0005  -0.4033
 2E8  H4   H  HCH2  0   0.183  -5.4156  -3.4731  -0.0571
 2E8  H6   H  HCH3  0   0.189  -6.2111  -3.8886   2.3297
 2E8  H7   H  HCH3  0   0.231  -7.0054  -2.5340   3.1471
 2E8  H8   H  HCH3  0   0.231  -7.8112  -3.3448   1.8037
 2E8  H9   H  HCH2  0   0.234  -5.1906  -1.0969   2.7507
 2E8  H10  H  HCH2  0   0.183  -4.2619  -2.3082   1.8699
 2E8  H11  H  HCH2  0   0.218  -5.1537   0.4229   0.8248
 2E8  H12  H  HCH2  0   0.235  -3.5189  -0.0760   1.2446
 2E8  H13  H  HCH1  0   0.231  -3.5316  -1.7556  -0.5620
 2E8  H14  H  HCH2  0   0.269  -3.7331  -0.3059  -2.5657
 2E8  H15  H  HCH2  0   0.257  -4.5683   0.9166  -1.6126
 2E8  H16  H  HCR6  0   0.254  -3.4370   4.7452   0.3802
 2E8  H17  H  HNH2  0   0.406   0.9763   4.4914   0.6150
 2E8  H18  H  HNH2  0   0.415   1.4694   2.9511   0.0298
 2E8  H19  H  HCR6  0   0.273   1.3189   0.9306   1.2015
 2E8  H20  H  HCR6  0   0.255   0.8113  -0.5575  -2.7867
 2E8  H21  H  HCR6  0   0.257   3.1084  -1.3986  -2.7891
 2E8  H22  H  HCR6  0   0.259   5.2960  -1.6671  -1.6473
 2E8  H23  H  HCR6  0   0.263   3.4886   0.6533   2.3364
 2E8  H24  H  HCR6  0   0.286   5.7744  -0.1581   2.3491
 2E8  H25  H  HCH2  0   0.227   7.9179  -0.2060   1.6240
 2E8  H26  H  HCH2  0   0.227   7.4361  -1.7898   2.2453
 2E8  H27  H  HCH3  0   0.236   9.5947  -1.2919   0.1244
 2E8  H28  H  HCH3  0   0.239   9.8677  -1.7110   1.8138
 2E8  H29  H  HCH3  0   0.236   9.1164  -2.8846   0.7347

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
 2E8  CAD  CAF  aromatic  1.369  0.020  1.369
 2E8  CAD  CAU  aromatic  1.416  0.020  1.416
 2E8  CAF  CAZ  aromatic  1.411  0.020  1.411
 2E8  OAT  CAU  single    1.344  0.020  1.344
 2E8  OAT  CAK  single    1.423  0.020  1.423
 2E8  CAU  CAI  aromatic  1.377  0.020  1.377
 2E8  CAA  CAK  single    1.510  0.020  1.510
 2E8  CAZ  CAJ  aromatic  1.413  0.020  1.413
 2E8  CAZ  CAY  aromatic  1.419  0.020  1.419
 2E8  CAJ  CAV  aromatic  1.373  0.020  1.373
 2E8  CAI  CAY  aromatic  1.406  0.020  1.406
 2E8  CAY  CAG  aromatic  1.418  0.020  1.418
 2E8  NAC  C6   single    1.334  0.020  1.334
 2E8  CAV  CAX  single    1.466  0.020  1.466
 2E8  CAV  CAE  aromatic  1.419  0.020  1.419
 2E8  C6   N1   aromatic  1.335  0.020  1.335
 2E8  C6   C5   aromatic  1.415  0.020  1.415
 2E8  N1   C2   aromatic  1.332  0.020  1.332
 2E8  CAX  C5   aromatic  1.422  0.020  1.422
 2E8  CAX  NAS  aromatic  1.314  0.020  1.314
 2E8  C5   C4   aromatic  1.397  0.020  1.397
 2E8  CAG  CAE  aromatic  1.364  0.020  1.364
 2E8  NAS  NBE  aromatic  1.340  0.020  1.340
 2E8  C2   N3   aromatic  1.316  0.020  1.316
 2E8  C4   N3   aromatic  1.336  0.020  1.336
 2E8  C4   NBE  aromatic  1.345  0.020  1.345
 2E8  NBE  CAP  single    1.445  0.020  1.445
 2E8  CAP  CBC  single    1.524  0.020  1.524
 2E8  CBC  CAL  single    1.526  0.020  1.526
 2E8  CBC  CAM  single    1.525  0.020  1.525
 2E8  CAL  CAN  single    1.520  0.020  1.520
 2E8  CAM  CAO  single    1.521  0.020  1.521
 2E8  CAN  NBD  single    1.450  0.020  1.450
 2E8  CAO  NBD  single    1.450  0.020  1.450
 2E8  NBD  CAB  single    1.444  0.020  1.444
 2E8  CAL  H1   single    0.970  0.020  1.090
 2E8  CAL  H2   single    0.970  0.020  1.090
 2E8  CAN  H3   single    0.970  0.020  1.090
 2E8  CAN  H4   single    0.970  0.020  1.090
 2E8  CAB  H6   single    0.970  0.020  1.090
 2E8  CAB  H7   single    0.970  0.020  1.090
 2E8  CAB  H8   single    0.970  0.020  1.090
 2E8  CAO  H9   single    0.970  0.020  1.090
 2E8  CAO  H10  single    0.970  0.020  1.090
 2E8  CAM  H11  single    0.970  0.020  1.090
 2E8  CAM  H12  single    0.970  0.020  1.090
 2E8  CBC  H13  single    0.970  0.020  1.090
 2E8  CAP  H14  single    0.970  0.020  1.090
 2E8  CAP  H15  single    0.970  0.020  1.090
 2E8  C2   H16  single    0.930  0.020  1.080
 2E8  NAC  H17  single    0.860  0.020  1.020
 2E8  NAC  H18  single    0.860  0.020  1.020
 2E8  CAJ  H19  single    0.930  0.020  1.080
 2E8  CAE  H20  single    0.930  0.020  1.080
 2E8  CAG  H21  single    0.930  0.020  1.080
 2E8  CAI  H22  single    0.930  0.020  1.080
 2E8  CAF  H23  single    0.930  0.020  1.080
 2E8  CAD  H24  single    0.930  0.020  1.080
 2E8  CAK  H25  single    0.970  0.020  1.090
 2E8  CAK  H26  single    0.970  0.020  1.090
 2E8  CAA  H27  single    0.970  0.020  1.090
 2E8  CAA  H28  single    0.970  0.020  1.090
 2E8  CAA  H29  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
 2E8  H2   CAL  H1   107.06  3.000
 2E8  H2   CAL  CBC  109.56  3.000
 2E8  H1   CAL  CBC  110.59  3.000
 2E8  H2   CAL  CAN  109.13  3.000
 2E8  H1   CAL  CAN  109.38  3.000
 2E8  CBC  CAL  CAN  111.03  3.000
 2E8  H4   CAN  H3   106.58  3.000
 2E8  H4   CAN  NBD  111.41  3.000
 2E8  H3   CAN  NBD  108.63  3.000
 2E8  H4   CAN  CAL  109.13  3.000
 2E8  H3   CAN  CAL  109.75  3.000
 2E8  NBD  CAN  CAL  111.22  3.000
 2E8  CAO  NBD  CAB  111.40  3.000
 2E8  CAB  NBD  CAN  111.41  3.000
 2E8  CAO  NBD  CAN  111.29  3.000
 2E8  H8   CAB  H7   107.83  3.000
 2E8  H8   CAB  H6   107.60  3.000
 2E8  H7   CAB  H6   107.64  3.000
 2E8  H8   CAB  NBD  110.08  3.000
 2E8  H7   CAB  NBD  110.11  3.000
 2E8  H6   CAB  NBD  113.39  3.000
 2E8  H10  CAO  H9   106.53  3.000
 2E8  H10  CAO  CAM  109.02  3.000
 2E8  H9   CAO  CAM  109.69  3.000
 2E8  H10  CAO  NBD  111.35  3.000
 2E8  H9   CAO  NBD  108.63  3.000
 2E8  CAM  CAO  NBD  111.49  3.000
 2E8  H12  CAM  H11  107.11  3.000
 2E8  H12  CAM  CBC  111.07  3.000
 2E8  H11  CAM  CBC  109.57  3.000
 2E8  H12  CAM  CAO  108.72  3.000
 2E8  H11  CAM  CAO  109.47  3.000
 2E8  CBC  CAM  CAO  110.81  3.000
 2E8  H13  CBC  CAP  108.26  3.000
 2E8  H13  CBC  CAM  108.40  3.000
 2E8  CAP  CBC  CAM  112.76  3.000
 2E8  H13  CBC  CAL  108.15  3.000
 2E8  CAM  CBC  CAL  109.26  3.000
 2E8  CAP  CBC  CAL  109.90  3.000
 2E8  H15  CAP  H14  107.57  3.000
 2E8  H15  CAP  NBE  106.94  3.000
 2E8  H14  CAP  NBE  108.16  3.000
 2E8  H15  CAP  CBC  110.44  3.000
 2E8  H14  CAP  CBC  110.49  3.000
 2E8  NBE  CAP  CBC  113.03  3.000
 2E8  C4   NBE  NAS  111.37  3.000
 2E8  C4   NBE  CAP  127.89  3.000
 2E8  NAS  NBE  CAP  120.55  3.000
 2E8  CAX  NAS  NBE  107.70  3.000
 2E8  C5   C4   N3   126.25  3.000
 2E8  N3   C4   NBE  127.01  3.000
 2E8  C5   C4   NBE  106.73  3.000
 2E8  C2   N3   C4   112.09  3.000
 2E8  H16  C2   N1   115.26  3.000
 2E8  H16  C2   N3   116.19  3.000
 2E8  N1   C2   N3   128.55  3.000
 2E8  C6   N1   C2   118.97  3.000
 2E8  C5   C6   NAC  123.54  3.000
 2E8  C5   C6   N1   118.59  3.000
 2E8  NAC  C6   N1   117.87  3.000
 2E8  H18  NAC  H17  117.56  3.000
 2E8  H18  NAC  C6   121.65  3.000
 2E8  H17  NAC  C6   119.19  3.000
 2E8  CAX  C5   C6   139.95  3.000
 2E8  CAX  C5   C4   104.52  3.000
 2E8  C6   C5   C4   115.40  3.000
 2E8  CAV  CAX  C5   129.69  3.000
 2E8  C5   CAX  NAS  109.68  3.000
 2E8  CAV  CAX  NAS  120.63  3.000
 2E8  CAE  CAV  CAJ  119.07  3.000
 2E8  CAE  CAV  CAX  119.81  3.000
 2E8  CAJ  CAV  CAX  121.11  3.000
 2E8  H19  CAJ  CAZ  118.35  3.000
 2E8  H19  CAJ  CAV  120.47  3.000
 2E8  CAZ  CAJ  CAV  121.16  3.000
 2E8  H20  CAE  CAG  119.98  3.000
 2E8  H20  CAE  CAV  119.07  3.000
 2E8  CAG  CAE  CAV  120.94  3.000
 2E8  H21  CAG  CAY  119.05  3.000
 2E8  H21  CAG  CAE  119.98  3.000
 2E8  CAY  CAG  CAE  120.97  3.000
 2E8  CAZ  CAY  CAI  119.66  3.000
 2E8  CAI  CAY  CAG  122.03  3.000
 2E8  CAZ  CAY  CAG  118.31  3.000
 2E8  H22  CAI  CAU  119.68  3.000
 2E8  H22  CAI  CAY  119.53  3.000
 2E8  CAU  CAI  CAY  120.78  3.000
 2E8  CAF  CAZ  CAY  118.36  3.000
 2E8  CAY  CAZ  CAJ  119.53  3.000
 2E8  CAF  CAZ  CAJ  122.11  3.000
 2E8  H23  CAF  CAD  119.43  3.000
 2E8  H23  CAF  CAZ  119.18  3.000
 2E8  CAD  CAF  CAZ  121.39  3.000
 2E8  H24  CAD  CAU  120.88  3.000
 2E8  H24  CAD  CAF  119.01  3.000
 2E8  CAU  CAD  CAF  120.11  3.000
 2E8  OAT  CAU  CAD  123.37  3.000
 2E8  OAT  CAU  CAI  116.94  3.000
 2E8  CAD  CAU  CAI  119.69  3.000
 2E8  CAK  OAT  CAU  119.73  3.000
 2E8  H26  CAK  H25  107.71  3.000
 2E8  H26  CAK  CAA  110.46  3.000
 2E8  H25  CAK  CAA  110.18  3.000
 2E8  H26  CAK  OAT  110.26  3.000
 2E8  H25  CAK  OAT  110.39  3.000
 2E8  CAA  CAK  OAT  107.85  3.000
 2E8  H29  CAA  H28  107.95  3.000
 2E8  H29  CAA  H27  108.70  3.000
 2E8  H28  CAA  H27  107.89  3.000
 2E8  H29  CAA  CAK  111.55  3.000
 2E8  H28  CAA  CAK  109.32  3.000
 2E8  H27  CAA  CAK  111.31  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
 2E8  CONST_01  CAV  CAX  NAS  NBE   180.00   0.0  0
 2E8  CONST_02  C5   CAX  NAS  NBE     0.00   0.0  0
 2E8  CONST_03  C6   C5   C4   NBE   180.00   0.0  0
 2E8  CONST_04  CAX  C5   C4   NBE     0.00   0.0  0
 2E8  CONST_05  C2   N3   C4   NBE   180.00   0.0  0
 2E8  CONST_08  C6   C5   CAX  NAS   180.00   0.0  0
 2E8  CONST_09  C4   C5   CAX  NAS     0.00   0.0  0
 2E8  CONST_10  C5   C4   NBE  NAS     0.00   0.0  0
 2E8  CONST_11  N3   C4   NBE  NAS   180.00   0.0  0
 2E8  CONST_12  N1   C6   C5   C4      0.00   0.0  0
 2E8  CONST_13  CAV  CAX  C5   C4    180.00   0.0  0
 2E8  CONST_14  N1   C2   N3   C4      0.00   0.0  0
 2E8  CONST_15  CAX  NAS  NBE  C4      0.00   0.0  0
 2E8  CONST_16  C6   N1   C2   N3      0.00   0.0  0
 2E8  CONST_17  C6   C5   C4   N3      0.00   0.0  0
 2E8  CONST_18  CAX  C5   C4   N3    180.00   0.0  0
 2E8  CONST_19  C5   C6   N1   C2      0.00   0.0  0
 2E8  CONST_20  C5   C4   N3   C2      0.00   0.0  0
 2E8  CONST_21  CAX  C5   C6   N1    180.00   0.0  0
 2E8  CONST_22  CAV  CAX  C5   C6      0.00   0.0  0
 2E8  CONST_25  CAZ  CAJ  CAV  CAX   180.00   0.0  0
 2E8  CONST_26  CAG  CAE  CAV  CAX   180.00   0.0  0
 2E8  CONST_27  CAF  CAZ  CAJ  CAV   180.00   0.0  0
 2E8  CONST_28  CAY  CAZ  CAJ  CAV     0.00   0.0  0
 2E8  CONST_29  CAY  CAG  CAE  CAV     0.00   0.0  0
 2E8  CONST_30  CAD  CAF  CAZ  CAJ   180.00   0.0  0
 2E8  CONST_31  CAI  CAY  CAZ  CAJ   180.00   0.0  0
 2E8  CONST_32  CAG  CAY  CAZ  CAJ     0.00   0.0  0
 2E8  CONST_33  CAG  CAE  CAV  CAJ     0.00   0.0  0
 2E8  CONST_34  CAZ  CAJ  CAV  CAE     0.00   0.0  0
 2E8  CONST_35  CAZ  CAY  CAG  CAE     0.00   0.0  0
 2E8  CONST_36  CAI  CAY  CAG  CAE   180.00   0.0  0
 2E8  CONST_37  CAF  CAZ  CAY  CAG   180.00   0.0  0
 2E8  CONST_38  CAU  CAI  CAY  CAG   180.00   0.0  0
 2E8  CONST_39  CAD  CAF  CAZ  CAY     0.00   0.0  0
 2E8  CONST_40  CAD  CAU  CAI  CAY     0.00   0.0  0
 2E8  CONST_41  CAF  CAD  CAU  CAI     0.00   0.0  0
 2E8  CONST_42  CAF  CAZ  CAY  CAI     0.00   0.0  0
 2E8  CONST_43  CAU  CAD  CAF  CAZ     0.00   0.0  0
 2E8  CONST_44  CAU  CAI  CAY  CAZ     0.00   0.0  0
 2E8  CONST_45  CAX  NAS  NBE  CAP   180.00   0.0  0
 2E8  CONST_46  C5   C4   NBE  CAP   180.00   0.0  0
 2E8  CONST_47  N3   C4   NBE  CAP     0.00   0.0  0
 2E8  CONST_48  NAC  C6   C5   C4    180.00   0.0  0
 2E8  CONST_49  NAC  C6   N1   C2    180.00   0.0  0
 2E8  CONST_50  CAX  C5   C6   NAC     0.00   0.0  0
 2E8  CONST_51  OAT  CAU  CAI  CAY   180.00   0.0  0
 2E8  CONST_52  OAT  CAU  CAD  CAF   180.00   0.0  0
 2E8  CONST_53  H16  C2   N3   C4    180.00   0.0  0
 2E8  CONST_54  H19  CAJ  CAV  CAX     0.00   0.0  0
 2E8  CONST_55  H20  CAE  CAV  CAX     0.00   0.0  0
 2E8  CONST_56  H21  CAG  CAE  CAV   180.00   0.0  0
 2E8  CONST_57  H23  CAF  CAZ  CAJ     0.00   0.0  0
 2E8  CONST_58  H22  CAI  CAY  CAG     0.00   0.0  0
 2E8  CONST_59  H24  CAD  CAU  CAI   180.00   0.0  0
 2E8  CONST_60  H17  NAC  C6   N1      0.00   0.0  0
 2E8  CONST_61  H18  NAC  C6   N1    180.00   0.0  0
 2E8  Var_01    CAO  NBD  CAN  CAL   -59.09  30.0  1
 2E8  Var_02    CAM  CAO  NBD  CAN    59.14  30.0  1
 2E8  Var_03    CBC  CAL  CAN  NBD    56.79  30.0  1
 2E8  Var_04    CBC  CAM  CAO  NBD   -56.63  30.0  1
 2E8  Var_05    NAS  NBE  CAP  CBC    70.88  30.0  3
 2E8  Var_06    H6   CAB  NBD  CAN    62.36  30.0  3
 2E8  Var_07    CAA  CAK  OAT  CAU  -177.34  30.0  3
 2E8  Var_08    H27  CAA  CAK  OAT    61.19  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
 2E8  chir_01  CBC  CAP  CAL  CAM  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
 2E8  plan-1  CAP  0.020
 2E8  plan-1  NBE  0.020
 2E8  plan-1  NAS  0.020
 2E8  plan-1  C4   0.020
 2E8  plan-1  N3   0.020
 2E8  plan-1  C2   0.020
 2E8  plan-1  N1   0.020
 2E8  plan-1  C6   0.020
 2E8  plan-1  NAC  0.020
 2E8  plan-1  C5   0.020
 2E8  plan-1  CAX  0.020
 2E8  plan-1  CAV  0.020
 2E8  plan-1  H16  0.020
 2E8  plan-2  CAX  0.020
 2E8  plan-2  CAV  0.020
 2E8  plan-2  CAJ  0.020
 2E8  plan-2  CAE  0.020
 2E8  plan-2  CAG  0.020
 2E8  plan-2  CAY  0.020
 2E8  plan-2  CAI  0.020
 2E8  plan-2  CAZ  0.020
 2E8  plan-2  CAF  0.020
 2E8  plan-2  CAD  0.020
 2E8  plan-2  CAU  0.020
 2E8  plan-2  OAT  0.020
 2E8  plan-2  H19  0.020
 2E8  plan-2  H20  0.020
 2E8  plan-2  H21  0.020
 2E8  plan-2  H22  0.020
 2E8  plan-2  H23  0.020
 2E8  plan-2  H24  0.020
 2E8  plan-3  C6   0.020
 2E8  plan-3  NAC  0.020
 2E8  plan-3  H17  0.020
 2E8  plan-3  H18  0.020

