# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:24:31 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2cc(ccc2c1)c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34
#
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
 UW9  UW9  1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  61  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UW9
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
 UW9  CAB  C  CH3   0  -0.674  -5.6560   3.1205   0.9721
 UW9  CBB  C  CH1   0  -0.237  -5.6213   2.1102  -0.1751
 UW9  CAC  C  CH3   0  -0.658  -5.8415   2.8389  -1.4984
 UW9  CBC  C  CH1   0  -0.060  -4.3048   1.3082  -0.1955
 UW9  NBD  N  NT    0  -0.401  -4.1808   0.3078  -1.2353
 UW9  CAD  C  CH3   0  -0.520  -5.3114  -0.5532  -1.4600
 UW9  CAE  C  CH3   0  -0.502  -3.4774   0.6754  -2.4362
 UW9  CAO  C  CH2   0  -0.304  -4.0365   0.6494   1.1708
 UW9  NBE  N  NR5   0  -0.352  -2.8139  -0.1111   1.1507
 UW9  NAR  N  N     0  -0.281  -1.6323   0.5179   1.1013
 UW9  C4   C  CR56  0   0.603  -2.6730  -1.4322   0.9539
 UW9  N3   N  N     0  -0.463  -3.6421  -2.3523   0.9456
 UW9  C2   C  CR16  0   0.045  -3.1704  -3.5688   0.7815
 UW9  N1   N  N     0  -0.479  -1.9007  -3.9594   0.6673
 UW9  C6   C  CR6   0   0.426  -0.9364  -3.0373   0.7037
 UW9  NAF  N  NH2   0  -0.818   0.3303  -3.4574   0.6349
 UW9  C5   C  CR56  0  -0.265  -1.3035  -1.6754   0.8083
 UW9  CAW  C  CR5   0   0.267  -0.7036  -0.3881   0.8977
 UW9  CAU  C  CR6   0   0.033   0.7041   0.0060   0.7954
 UW9  CAM  C  CR16  0  -0.410   1.5229  -0.5308  -0.1674
 UW9  CAH  C  CR16  0  -0.284   1.2286   0.9885   1.6752
 UW9  CAJ  C  CR16  0  -0.310   2.5305   1.3863   1.5874
 UW9  CAX  C  CR66  0   0.137   3.3978   0.8343   0.6107
 UW9  CAL  C  CR16  0  -0.435   4.7442   1.2260   0.5013
 UW9  CAY  C  CR66  0   0.120   2.8757  -0.1390  -0.2801
 UW9  CAI  C  CR16  0  -0.298   3.7345  -0.6801  -1.2597
 UW9  CAG  C  CR16  0  -0.378   5.0428  -0.2891  -1.3557
 UW9  CAT  C  CR6   0   0.406   5.5619   0.6792  -0.4630
 UW9  OAS  O  O2    0  -0.473   6.8340   1.1120  -0.4976
 UW9  CAN  C  CH2   0  -0.191   7.7329   0.5899  -1.4692
 UW9  CAA  C  CH3   0  -0.681   9.0697   1.2640  -1.2726
 UW9  H1   H  HCH3  0   0.233  -6.5283   3.7695   0.8816
 UW9  H2   H  HCH3  0   0.234  -5.7102   2.6484   1.9527
 UW9  H3   H  HCH3  0   0.219  -4.7688   3.7586   0.9560
 UW9  H4   H  HCH1  0   0.220  -6.4499   1.4069  -0.0323
 UW9  H5   H  HCH3  0   0.215  -5.0410   3.5589  -1.6861
 UW9  H6   H  HCH3  0   0.231  -5.8855   2.1611  -2.3502
 UW9  H7   H  HCH3  0   0.229  -6.7813   3.3935  -1.4767
 UW9  H8   H  HCH1  0   0.227  -3.4939   2.0285  -0.3531
 UW9  H10  H  HCH3  0   0.193  -6.1290  -0.0917  -2.0344
 UW9  H11  H  HCH3  0   0.227  -4.9899  -1.4395  -2.0113
 UW9  H12  H  HCH3  0   0.232  -5.7262  -0.9066  -0.5168
 UW9  H13  H  HCH3  0   0.227  -2.5977   1.2689  -2.1859
 UW9  H14  H  HCH3  0   0.221  -3.1244  -0.2253  -2.9457
 UW9  H15  H  HCH3  0   0.188  -4.0698   1.2484  -3.1646
 UW9  H16  H  HCH2  0   0.270  -3.9484   1.3979   1.9566
 UW9  H17  H  HCH2  0   0.255  -4.8413  -0.0304   1.4523
 UW9  H18  H  HCR6  0   0.251  -3.9045  -4.3671   0.7453
 UW9  H19  H  HNH2  0   0.404   0.5167  -4.4459   0.6687
 UW9  H20  H  HNH2  0   0.413   1.0962  -2.8351   0.8251
 UW9  H21  H  HCR6  0   0.271   1.1305  -1.2482  -0.8796
 UW9  H22  H  HCR6  0   0.254   0.5839   1.4163   2.4318
 UW9  H23  H  HCR6  0   0.256   2.9164   2.1314   2.2725
 UW9  H24  H  HCR6  0   0.259   5.1427   1.9691   1.1821
 UW9  H25  H  HCR6  0   0.263   3.3489  -1.4226  -1.9479
 UW9  H26  H  HCR6  0   0.285   5.6662  -0.7332  -2.1189
 UW9  H27  H  HCH2  0   0.227   7.8330  -0.4939  -1.3504
 UW9  H28  H  HCH2  0   0.226   7.3548   0.7808  -2.4790
 UW9  H29  H  HCH3  0   0.238   9.7808   0.8738  -2.0001
 UW9  H30  H  HCH3  0   0.235   8.9984   2.3417  -1.4187
 UW9  H31  H  HCH3  0   0.235   9.4695   1.0719  -0.2768

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
 UW9  CAC  CBB  single    1.527  0.020  1.527
 UW9  CBB  CAB  single    1.529  0.020  1.529
 UW9  CBB  CBC  single    1.542  0.020  1.542
 UW9  CBC  NBD  single    1.448  0.020  1.448
 UW9  CBC  CAO  single    1.540  0.020  1.540
 UW9  NBD  CAE  single    1.439  0.020  1.439
 UW9  NBD  CAD  single    1.439  0.020  1.439
 UW9  N3   C2   aromatic  1.315  0.020  1.315
 UW9  N3   C4   aromatic  1.336  0.020  1.336
 UW9  C2   N1   aromatic  1.333  0.020  1.333
 UW9  CAO  NBE  single    1.440  0.020  1.440
 UW9  CAH  CAJ  aromatic  1.364  0.020  1.364
 UW9  CAH  CAU  aromatic  1.419  0.020  1.419
 UW9  C4   NBE  aromatic  1.343  0.020  1.343
 UW9  C4   C5   aromatic  1.399  0.020  1.399
 UW9  NBE  NAR  aromatic  1.339  0.020  1.339
 UW9  N1   C6   aromatic  1.335  0.020  1.335
 UW9  CAJ  CAX  aromatic  1.418  0.020  1.418
 UW9  C5   C6   aromatic  1.414  0.020  1.414
 UW9  C5   CAW  aromatic  1.423  0.020  1.423
 UW9  C6   NAF  single    1.336  0.020  1.336
 UW9  NAR  CAW  aromatic  1.313  0.020  1.313
 UW9  CAW  CAU  single    1.465  0.020  1.465
 UW9  CAU  CAM  aromatic  1.373  0.020  1.373
 UW9  CAX  CAL  aromatic  1.406  0.020  1.406
 UW9  CAX  CAY  aromatic  1.419  0.020  1.419
 UW9  CAL  CAT  aromatic  1.377  0.020  1.377
 UW9  CAM  CAY  aromatic  1.413  0.020  1.413
 UW9  CAN  CAA  single    1.510  0.020  1.510
 UW9  CAN  OAS  single    1.423  0.020  1.423
 UW9  CAY  CAI  aromatic  1.411  0.020  1.411
 UW9  CAT  OAS  single    1.344  0.020  1.344
 UW9  CAT  CAG  aromatic  1.416  0.020  1.416
 UW9  CAI  CAG  aromatic  1.369  0.020  1.369
 UW9  CAB  H1   single    0.970  0.020  1.090
 UW9  CAB  H2   single    0.970  0.020  1.090
 UW9  CAB  H3   single    0.970  0.020  1.090
 UW9  CBB  H4   single    0.970  0.020  1.090
 UW9  CAC  H5   single    0.970  0.020  1.090
 UW9  CAC  H6   single    0.970  0.020  1.090
 UW9  CAC  H7   single    0.970  0.020  1.090
 UW9  CBC  H8   single    0.970  0.020  1.090
 UW9  CAD  H10  single    0.970  0.020  1.090
 UW9  CAD  H11  single    0.970  0.020  1.090
 UW9  CAD  H12  single    0.970  0.020  1.090
 UW9  CAE  H13  single    0.970  0.020  1.090
 UW9  CAE  H14  single    0.970  0.020  1.090
 UW9  CAE  H15  single    0.970  0.020  1.090
 UW9  CAO  H16  single    0.970  0.020  1.090
 UW9  CAO  H17  single    0.970  0.020  1.090
 UW9  C2   H18  single    0.930  0.020  1.080
 UW9  NAF  H19  single    0.860  0.020  1.020
 UW9  NAF  H20  single    0.860  0.020  1.020
 UW9  CAM  H21  single    0.930  0.020  1.080
 UW9  CAH  H22  single    0.930  0.020  1.080
 UW9  CAJ  H23  single    0.930  0.020  1.080
 UW9  CAL  H24  single    0.930  0.020  1.080
 UW9  CAI  H25  single    0.930  0.020  1.080
 UW9  CAG  H26  single    0.930  0.020  1.080
 UW9  CAN  H27  single    0.970  0.020  1.090
 UW9  CAN  H28  single    0.970  0.020  1.090
 UW9  CAA  H29  single    0.970  0.020  1.090
 UW9  CAA  H30  single    0.970  0.020  1.090
 UW9  CAA  H31  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
 UW9  H3   CAB  H2   107.85  3.000
 UW9  H3   CAB  H1   107.49  3.000
 UW9  H2   CAB  H1   107.01  3.000
 UW9  H3   CAB  CBB  110.87  3.000
 UW9  H2   CAB  CBB  112.96  3.000
 UW9  H1   CAB  CBB  110.42  3.000
 UW9  H4   CBB  CBC  108.26  3.000
 UW9  H4   CBB  CAC  108.07  3.000
 UW9  CBC  CBB  CAC  111.10  3.000
 UW9  H4   CBB  CAB  108.01  3.000
 UW9  CBC  CBB  CAB  111.90  3.000
 UW9  CAC  CBB  CAB  109.37  3.000
 UW9  H7   CAC  H6   107.27  3.000
 UW9  H7   CAC  H5   107.42  3.000
 UW9  H6   CAC  H5   107.77  3.000
 UW9  H7   CAC  CBB  110.46  3.000
 UW9  H6   CAC  CBB  112.75  3.000
 UW9  H5   CAC  CBB  110.96  3.000
 UW9  H8   CBC  CAO  106.24  3.000
 UW9  H8   CBC  NBD  106.70  3.000
 UW9  CAO  CBC  NBD  109.05  3.000
 UW9  H8   CBC  CBB  106.97  3.000
 UW9  CAO  CBC  CBB  111.07  3.000
 UW9  NBD  CBC  CBB  116.23  3.000
 UW9  CAE  NBD  CAD  113.98  3.000
 UW9  CAD  NBD  CBC  117.27  3.000
 UW9  CAE  NBD  CBC  117.68  3.000
 UW9  H12  CAD  H11  106.62  3.000
 UW9  H12  CAD  H10  107.76  3.000
 UW9  H11  CAD  H10  107.19  3.000
 UW9  H12  CAD  NBD  110.98  3.000
 UW9  H11  CAD  NBD  109.46  3.000
 UW9  H10  CAD  NBD  114.48  3.000
 UW9  H15  CAE  H14  107.12  3.000
 UW9  H15  CAE  H13  107.64  3.000
 UW9  H14  CAE  H13  107.16  3.000
 UW9  H15  CAE  NBD  114.98  3.000
 UW9  H14  CAE  NBD  109.65  3.000
 UW9  H13  CAE  NBD  109.98  3.000
 UW9  H17  CAO  H16  107.57  3.000
 UW9  H17  CAO  NBE  107.52  3.000
 UW9  H16  CAO  NBE  107.72  3.000
 UW9  H17  CAO  CBC  111.54  3.000
 UW9  H16  CAO  CBC  111.12  3.000
 UW9  NBE  CAO  CBC  111.19  3.000
 UW9  C4   NBE  NAR  111.35  3.000
 UW9  NAR  NBE  CAO  120.10  3.000
 UW9  C4   NBE  CAO  127.63  3.000
 UW9  CAW  NAR  NBE  107.79  3.000
 UW9  C5   C4   N3   126.14  3.000
 UW9  C5   C4   NBE  106.80  3.000
 UW9  N3   C4   NBE  127.02  3.000
 UW9  C2   N3   C4   112.19  3.000
 UW9  H18  C2   N1   115.21  3.000
 UW9  H18  C2   N3   116.23  3.000
 UW9  N1   C2   N3   128.56  3.000
 UW9  C6   N1   C2   118.90  3.000
 UW9  C5   C6   NAF  123.54  3.000
 UW9  NAF  C6   N1   117.78  3.000
 UW9  C5   C6   N1   118.67  3.000
 UW9  H20  NAF  H19  117.42  3.000
 UW9  H20  NAF  C6   121.20  3.000
 UW9  H19  NAF  C6   118.86  3.000
 UW9  CAW  C5   C6   140.03  3.000
 UW9  CAW  C5   C4   104.41  3.000
 UW9  C6   C5   C4   115.42  3.000
 UW9  CAU  CAW  C5   130.08  3.000
 UW9  CAU  CAW  NAR  120.30  3.000
 UW9  C5   CAW  NAR  109.62  3.000
 UW9  CAH  CAU  CAM  119.01  3.000
 UW9  CAM  CAU  CAW  121.11  3.000
 UW9  CAH  CAU  CAW  119.86  3.000
 UW9  H21  CAM  CAY  118.53  3.000
 UW9  H21  CAM  CAU  120.22  3.000
 UW9  CAY  CAM  CAU  121.23  3.000
 UW9  H22  CAH  CAJ  119.88  3.000
 UW9  H22  CAH  CAU  119.14  3.000
 UW9  CAJ  CAH  CAU  120.97  3.000
 UW9  H23  CAJ  CAX  119.04  3.000
 UW9  H23  CAJ  CAH  119.99  3.000
 UW9  CAX  CAJ  CAH  120.97  3.000
 UW9  CAY  CAX  CAL  119.64  3.000
 UW9  CAY  CAX  CAJ  118.31  3.000
 UW9  CAL  CAX  CAJ  122.05  3.000
 UW9  H24  CAL  CAT  119.58  3.000
 UW9  H24  CAL  CAX  119.61  3.000
 UW9  CAT  CAL  CAX  120.81  3.000
 UW9  CAI  CAY  CAX  118.36  3.000
 UW9  CAI  CAY  CAM  122.13  3.000
 UW9  CAX  CAY  CAM  119.51  3.000
 UW9  H25  CAI  CAG  119.43  3.000
 UW9  H25  CAI  CAY  119.17  3.000
 UW9  CAG  CAI  CAY  121.40  3.000
 UW9  H26  CAG  CAT  120.98  3.000
 UW9  H26  CAG  CAI  118.91  3.000
 UW9  CAT  CAG  CAI  120.11  3.000
 UW9  OAS  CAT  CAG  123.44  3.000
 UW9  CAG  CAT  CAL  119.69  3.000
 UW9  OAS  CAT  CAL  116.87  3.000
 UW9  CAN  OAS  CAT  119.82  3.000
 UW9  H28  CAN  H27  107.71  3.000
 UW9  H28  CAN  CAA  110.36  3.000
 UW9  H27  CAN  CAA  110.29  3.000
 UW9  H28  CAN  OAS  110.34  3.000
 UW9  H27  CAN  OAS  110.30  3.000
 UW9  CAA  CAN  OAS  107.85  3.000
 UW9  H31  CAA  H30  108.70  3.000
 UW9  H31  CAA  H29  107.90  3.000
 UW9  H30  CAA  H29  107.90  3.000
 UW9  H31  CAA  CAN  111.41  3.000
 UW9  H30  CAA  CAN  111.47  3.000
 UW9  H29  CAA  CAN  109.33  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
 UW9  CONST_01  C2   N3   C4   NBE  180.00   0.0  0
 UW9  CONST_02  C6   C5   C4   NBE  180.00   0.0  0
 UW9  CONST_03  CAW  C5   C4   NBE    0.00   0.0  0
 UW9  CONST_04  C5   CAW  NAR  NBE    0.00   0.0  0
 UW9  CONST_05  CAU  CAW  NAR  NBE  180.00   0.0  0
 UW9  CONST_06  N3   C4   NBE  NAR  180.00   0.0  0
 UW9  CONST_07  C5   C4   NBE  NAR    0.00   0.0  0
 UW9  CONST_08  C4   C5   CAW  NAR    0.00   0.0  0
 UW9  CONST_09  C6   C5   CAW  NAR  180.00   0.0  0
 UW9  CONST_12  N1   C2   N3   C4     0.00   0.0  0
 UW9  CONST_13  CAW  NAR  NBE  C4     0.00   0.0  0
 UW9  CONST_14  N1   C6   C5   C4     0.00   0.0  0
 UW9  CONST_15  CAU  CAW  C5   C4   180.00   0.0  0
 UW9  CONST_16  C6   N1   C2   N3     0.00   0.0  0
 UW9  CONST_17  C6   C5   C4   N3     0.00   0.0  0
 UW9  CONST_18  CAW  C5   C4   N3   180.00   0.0  0
 UW9  CONST_19  C5   C4   N3   C2     0.00   0.0  0
 UW9  CONST_20  C5   C6   N1   C2     0.00   0.0  0
 UW9  CONST_21  CAW  C5   C6   N1   180.00   0.0  0
 UW9  CONST_22  CAU  CAW  C5   C6     0.00   0.0  0
 UW9  CONST_25  CAJ  CAH  CAU  CAW  180.00   0.0  0
 UW9  CONST_26  CAY  CAM  CAU  CAW  180.00   0.0  0
 UW9  CONST_27  CAX  CAJ  CAH  CAU    0.00   0.0  0
 UW9  CONST_28  CAX  CAY  CAM  CAU    0.00   0.0  0
 UW9  CONST_29  CAI  CAY  CAM  CAU  180.00   0.0  0
 UW9  CONST_30  CAJ  CAH  CAU  CAM    0.00   0.0  0
 UW9  CONST_31  CAJ  CAX  CAY  CAM    0.00   0.0  0
 UW9  CONST_32  CAL  CAX  CAY  CAM  180.00   0.0  0
 UW9  CONST_33  CAG  CAI  CAY  CAM  180.00   0.0  0
 UW9  CONST_34  CAL  CAX  CAJ  CAH  180.00   0.0  0
 UW9  CONST_35  CAY  CAX  CAJ  CAH    0.00   0.0  0
 UW9  CONST_36  CAY  CAM  CAU  CAH    0.00   0.0  0
 UW9  CONST_37  CAT  CAL  CAX  CAJ  180.00   0.0  0
 UW9  CONST_38  CAI  CAY  CAX  CAJ  180.00   0.0  0
 UW9  CONST_39  CAG  CAT  CAL  CAX    0.00   0.0  0
 UW9  CONST_40  CAG  CAI  CAY  CAX    0.00   0.0  0
 UW9  CONST_41  CAI  CAY  CAX  CAL    0.00   0.0  0
 UW9  CONST_42  CAI  CAG  CAT  CAL    0.00   0.0  0
 UW9  CONST_43  CAT  CAL  CAX  CAY    0.00   0.0  0
 UW9  CONST_44  CAT  CAG  CAI  CAY    0.00   0.0  0
 UW9  CONST_45  N3   C4   NBE  CAO    0.00   0.0  0
 UW9  CONST_46  C5   C4   NBE  CAO  180.00   0.0  0
 UW9  CONST_47  CAW  NAR  NBE  CAO  180.00   0.0  0
 UW9  CONST_48  NAF  C6   C5   C4   180.00   0.0  0
 UW9  CONST_49  NAF  C6   N1   C2   180.00   0.0  0
 UW9  CONST_50  CAW  C5   C6   NAF    0.00   0.0  0
 UW9  CONST_51  OAS  CAT  CAL  CAX  180.00   0.0  0
 UW9  CONST_52  OAS  CAT  CAG  CAI  180.00   0.0  0
 UW9  CONST_53  H18  C2   N3   C4   180.00   0.0  0
 UW9  CONST_54  H22  CAH  CAU  CAW    0.00   0.0  0
 UW9  CONST_55  H21  CAM  CAU  CAW    0.00   0.0  0
 UW9  CONST_56  H23  CAJ  CAH  CAU  180.00   0.0  0
 UW9  CONST_57  H25  CAI  CAY  CAM    0.00   0.0  0
 UW9  CONST_58  H24  CAL  CAX  CAJ    0.00   0.0  0
 UW9  CONST_59  H26  CAG  CAT  CAL  180.00   0.0  0
 UW9  CONST_60  H19  NAF  C6   N1     0.00   0.0  0
 UW9  CONST_61  H20  NAF  C6   N1   180.00   0.0  0
 UW9  Var_01    C4   NBE  CAO  CBC  -96.87  30.0  2
 UW9  Var_02    CAA  CAN  OAS  CAT  179.55  30.0  1
 UW9  Var_03    H5   CAC  CBB  CAB   62.38  30.0  3
 UW9  Var_04    H1   CAB  CBB  CAC   48.41  30.0  3
 UW9  Var_05    H13  CAE  NBD  CBC   40.75  30.0  3
 UW9  Var_06    H10  CAD  NBD  CBC   77.98  30.0  3
 UW9  Var_07    H29  CAA  CAN  OAS  179.46  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
 UW9  chir_01  CBC  CBB  NBD  CAO  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
 UW9  plan-1  CAO  0.020
 UW9  plan-1  NBE  0.020
 UW9  plan-1  NAR  0.020
 UW9  plan-1  C4   0.020
 UW9  plan-1  N3   0.020
 UW9  plan-1  C2   0.020
 UW9  plan-1  N1   0.020
 UW9  plan-1  C6   0.020
 UW9  plan-1  NAF  0.020
 UW9  plan-1  C5   0.020
 UW9  plan-1  CAW  0.020
 UW9  plan-1  CAU  0.020
 UW9  plan-1  H18  0.020
 UW9  plan-2  CAW  0.020
 UW9  plan-2  CAU  0.020
 UW9  plan-2  CAM  0.020
 UW9  plan-2  CAH  0.020
 UW9  plan-2  CAJ  0.020
 UW9  plan-2  CAX  0.020
 UW9  plan-2  CAL  0.020
 UW9  plan-2  CAY  0.020
 UW9  plan-2  CAI  0.020
 UW9  plan-2  CAG  0.020
 UW9  plan-2  CAT  0.020
 UW9  plan-2  OAS  0.020
 UW9  plan-2  H21  0.020
 UW9  plan-2  H22  0.020
 UW9  plan-2  H23  0.020
 UW9  plan-2  H24  0.020
 UW9  plan-2  H25  0.020
 UW9  plan-2  H26  0.020
 UW9  plan-3  C6   0.020
 UW9  plan-3  NAF  0.020
 UW9  plan-3  H19  0.020
 UW9  plan-3  H20  0.020

