# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:02:36 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5
#
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
 DWT  DWT  4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  57  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DWT
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
 DWT  FBI  F  F     0  -0.301  -8.1394  -0.6801  -0.5318
 DWT  CBH  C  CT    0   1.053  -7.0471  -0.0011  -0.8903
 DWT  FBJ  F  F     0  -0.313  -6.5465  -0.6071  -1.9763
 DWT  FBK  F  F     0  -0.314  -7.4540   1.2139  -1.2875
 DWT  CBF  C  CR6   0  -0.176  -6.0355   0.0916   0.2094
 DWT  CBD  C  CR16  0  -0.375  -4.8065   0.6678  -0.0814
 DWT  CBG  C  CR16  0  -0.302  -6.3135  -0.3683   1.4881
 DWT  CBE  C  CR16  0  -0.235  -5.3446  -0.2301   2.4716
 DWT  CBC  C  CR16  0  -0.294  -4.1169   0.3503   2.2008
 DWT  CBB  C  CR6   0   0.410  -3.8375   0.8006   0.9090
 DWT  NAZ  N  NH1   0  -0.767  -2.6391   1.4239   0.5509
 DWT  CAY  C  C     0   0.534  -1.4160   1.2497   1.1204
 DWT  OBA  O  O     0  -0.453  -1.2068   0.4857   2.0447
 DWT  CAV  C  CR6   0  -0.064  -0.3213   2.0609   0.5118
 DWT  CAT  C  CR16  0  -0.287   0.9764   1.5751   0.6249
 DWT  CAW  C  CR16  0  -0.294  -0.5430   3.2851  -0.1115
 DWT  CAU  C  CR16  0  -0.292   0.5289   3.9972  -0.6236
 DWT  CAS  C  CR6   0   0.059   1.8284   3.5084  -0.5613
 DWT  CAX  C  CH3   0  -0.755   2.9666   4.2821  -1.1546
 DWT  CAR  C  CR6   0   0.322   2.0404   2.2738   0.0700
 DWT  NAC  N  NH1   0  -0.779   3.3567   1.7946   0.1562
 DWT  C6   C  CR6   0   0.537   3.7786   0.5185   0.0244
 DWT  N1   N  N     0  -0.518   2.9223  -0.4513  -0.2048
 DWT  C5   C  CR56  0  -0.281   5.1573   0.2022   0.1170
 DWT  CAH  C  CR15  0   0.008   6.3673   0.8475   0.3280
 DWT  NAI  N  NR5   0  -0.248   7.2950  -0.1082   0.2799
 DWT  CAK  C  CH3   0  -0.506   8.7202   0.0713   0.4396
 DWT  NAJ  N  N     0  -0.321   6.8162  -1.3334   0.0558
 DWT  C4   C  CR56  0   0.418   5.5056  -1.1585  -0.0463
 DWT  N3   N  N     0  -0.476   4.6059  -2.1372  -0.2732
 DWT  C2   C  CR6   0   0.395   3.3682  -1.7191  -0.3377
 DWT  CAL  C  CR6   0  -0.104   2.3195  -2.7340  -0.5795
 DWT  CAN  C  CR16  0  -0.164   2.6390  -4.0795  -0.7462
 DWT  CAP  C  CR16  0  -0.314   1.6225  -4.9916  -0.9646
 DWT  CAQ  C  CR16  0  -0.066   0.3150  -4.5296  -1.0098
 DWT  NAO  N  N     0  -0.401  -0.0083  -3.2511  -0.8530
 DWT  CAM  C  CR16  0  -0.071   0.9716  -2.3818  -0.6440
 DWT  H1   H  HCR6  0   0.288  -4.5850   1.0167  -1.0834
 DWT  H2   H  HCR6  0   0.272  -7.2626  -0.8230   1.7337
 DWT  H3   H  HCR6  0   0.273  -5.5531  -0.5750   3.4753
 DWT  H4   H  HCR6  0   0.284  -3.3972   0.4580   2.9959
 DWT  H5   H  HNH1  0   0.424  -2.6671   1.9364  -0.3174
 DWT  H6   H  HCR6  0   0.273   1.1545   0.6463   1.1442
 DWT  H7   H  HCR6  0   0.265  -1.5348   3.7134  -0.1824
 DWT  H8   H  HCR6  0   0.263   0.3495   4.9550  -1.0953
 DWT  H9   H  HCH3  0   0.256   3.6774   4.6116  -0.3922
 DWT  H10  H  HCH3  0   0.259   3.5222   3.6849  -1.8801
 DWT  H11  H  HCH3  0   0.267   2.6059   5.1740  -1.6630
 DWT  H12  H  HNH1  0   0.418   4.0787   2.4913   0.2530
 DWT  H13  H  HCR5  0   0.310   6.6229   1.8799   0.5037
 DWT  H14  H  HCH3  0   0.272   9.0762  -0.5386   1.2662
 DWT  H15  H  HCH3  0   0.272   9.2351  -0.2215  -0.4726
 DWT  H16  H  HCH3  0   0.266   8.9245   1.1163   0.6496
 DWT  H17  H  HCR6  0   0.268   3.6707  -4.4019  -0.7044
 DWT  H18  H  HCR6  0   0.274   1.8342  -6.0435  -1.0975
 DWT  H19  H  HCR6  0   0.268  -0.5036  -5.2200  -1.1798
 DWT  H20  H  HCR6  0   0.265   0.6811  -1.3454  -0.5211

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
 DWT  CAQ  NAO  aromatic  1.328  0.020  1.328
 DWT  CAQ  CAP  aromatic  1.388  0.020  1.388
 DWT  NAO  CAM  aromatic  1.326  0.020  1.326
 DWT  CAP  CAN  aromatic  1.383  0.020  1.383
 DWT  CAM  CAL  aromatic  1.395  0.020  1.395
 DWT  CAN  CAL  aromatic  1.393  0.020  1.393
 DWT  CAL  C2   single    1.479  0.020  1.479
 DWT  N1   C2   aromatic  1.351  0.020  1.351
 DWT  N1   C6   aromatic  1.314  0.020  1.314
 DWT  C2   N3   aromatic  1.308  0.020  1.308
 DWT  NAC  C6   single    1.351  0.020  1.351
 DWT  NAC  CAR  single    1.403  0.020  1.403
 DWT  C6   C5   aromatic  1.418  0.020  1.418
 DWT  N3   C4   aromatic  1.349  0.020  1.349
 DWT  CAX  CAS  single    1.499  0.020  1.499
 DWT  CAR  CAS  aromatic  1.403  0.020  1.403
 DWT  CAR  CAT  aromatic  1.389  0.020  1.389
 DWT  CAS  CAU  aromatic  1.390  0.020  1.390
 DWT  C5   C4   aromatic  1.414  0.020  1.414
 DWT  C5   CAH  aromatic  1.387  0.020  1.387
 DWT  C4   NAJ  aromatic  1.326  0.020  1.326
 DWT  CAT  CAV  aromatic  1.390  0.020  1.390
 DWT  CAU  CAW  aromatic  1.385  0.020  1.385
 DWT  NAJ  NAI  aromatic  1.334  0.020  1.334
 DWT  CAH  NAI  aromatic  1.333  0.020  1.333
 DWT  CAV  CAW  aromatic  1.392  0.020  1.392
 DWT  CAV  CAY  single    1.492  0.020  1.492
 DWT  OBA  CAY  double    1.217  0.020  1.217
 DWT  FBI  CBH  single    1.335  0.020  1.335
 DWT  NAI  CAK  single    1.445  0.020  1.445
 DWT  CAY  NAZ  single    1.360  0.020  1.360
 DWT  NAZ  CBB  single    1.398  0.020  1.398
 DWT  CBD  CBB  aromatic  1.392  0.020  1.392
 DWT  CBD  CBF  aromatic  1.388  0.020  1.388
 DWT  CBH  FBJ  single    1.341  0.020  1.341
 DWT  CBH  FBK  single    1.342  0.020  1.342
 DWT  CBH  CBF  single    1.497  0.020  1.497
 DWT  CBB  CBC  aromatic  1.396  0.020  1.396
 DWT  CBF  CBG  aromatic  1.387  0.020  1.387
 DWT  CBC  CBE  aromatic  1.385  0.020  1.385
 DWT  CBG  CBE  aromatic  1.388  0.020  1.388
 DWT  CBD  H1   single    0.930  0.020  1.080
 DWT  CBG  H2   single    0.930  0.020  1.080
 DWT  CBE  H3   single    0.930  0.020  1.080
 DWT  CBC  H4   single    0.930  0.020  1.080
 DWT  NAZ  H5   single    0.860  0.020  1.020
 DWT  CAT  H6   single    0.930  0.020  1.080
 DWT  CAW  H7   single    0.930  0.020  1.080
 DWT  CAU  H8   single    0.930  0.020  1.080
 DWT  CAX  H9   single    0.970  0.020  1.090
 DWT  CAX  H10  single    0.970  0.020  1.090
 DWT  CAX  H11  single    0.970  0.020  1.090
 DWT  NAC  H12  single    0.860  0.020  1.020
 DWT  CAH  H13  single    0.930  0.020  1.080
 DWT  CAK  H14  single    0.970  0.020  1.090
 DWT  CAK  H15  single    0.970  0.020  1.090
 DWT  CAK  H16  single    0.970  0.020  1.090
 DWT  CAN  H17  single    0.930  0.020  1.080
 DWT  CAP  H18  single    0.930  0.020  1.080
 DWT  CAQ  H19  single    0.930  0.020  1.080
 DWT  CAM  H20  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
 DWT  CBF  CBH  FBK  111.49  3.000
 DWT  CBF  CBH  FBJ  111.76  3.000
 DWT  FBK  CBH  FBJ  106.42  3.000
 DWT  CBF  CBH  FBI  112.77  3.000
 DWT  FBK  CBH  FBI  106.97  3.000
 DWT  FBJ  CBH  FBI  107.05  3.000
 DWT  CBG  CBF  CBD  120.54  3.000
 DWT  CBG  CBF  CBH  121.41  3.000
 DWT  CBD  CBF  CBH  118.04  3.000
 DWT  H1   CBD  CBB  119.00  3.000
 DWT  H1   CBD  CBF  120.54  3.000
 DWT  CBB  CBD  CBF  120.46  3.000
 DWT  H2   CBG  CBE  119.61  3.000
 DWT  H2   CBG  CBF  121.68  3.000
 DWT  CBE  CBG  CBF  118.71  3.000
 DWT  H3   CBE  CBC  119.08  3.000
 DWT  H3   CBE  CBG  119.43  3.000
 DWT  CBC  CBE  CBG  121.48  3.000
 DWT  H4   CBC  CBB  121.11  3.000
 DWT  H4   CBC  CBE  119.31  3.000
 DWT  CBB  CBC  CBE  119.57  3.000
 DWT  NAZ  CBB  CBC  123.53  3.000
 DWT  CBC  CBB  CBD  119.23  3.000
 DWT  NAZ  CBB  CBD  117.21  3.000
 DWT  H5   NAZ  CAY  116.77  3.000
 DWT  H5   NAZ  CBB  115.04  3.000
 DWT  CAY  NAZ  CBB  127.35  3.000
 DWT  CAV  CAY  OBA  121.65  3.000
 DWT  OBA  CAY  NAZ  123.55  3.000
 DWT  CAV  CAY  NAZ  114.79  3.000
 DWT  CAW  CAV  CAT  119.51  3.000
 DWT  CAW  CAV  CAY  122.96  3.000
 DWT  CAT  CAV  CAY  117.49  3.000
 DWT  H6   CAT  CAR  119.93  3.000
 DWT  H6   CAT  CAV  119.61  3.000
 DWT  CAR  CAT  CAV  120.46  3.000
 DWT  H7   CAW  CAU  118.78  3.000
 DWT  H7   CAW  CAV  121.55  3.000
 DWT  CAU  CAW  CAV  119.64  3.000
 DWT  H8   CAU  CAS  119.06  3.000
 DWT  H8   CAU  CAW  119.19  3.000
 DWT  CAS  CAU  CAW  121.75  3.000
 DWT  CAR  CAS  CAX  121.18  3.000
 DWT  CAR  CAS  CAU  118.11  3.000
 DWT  CAX  CAS  CAU  120.72  3.000
 DWT  H11  CAX  H10  107.85  3.000
 DWT  H11  CAX  H9   107.12  3.000
 DWT  H10  CAX  H9   107.31  3.000
 DWT  H11  CAX  CAS  110.87  3.000
 DWT  H10  CAX  CAS  111.54  3.000
 DWT  H9   CAX  CAS  111.92  3.000
 DWT  NAC  CAR  CAS  118.03  3.000
 DWT  CAS  CAR  CAT  120.45  3.000
 DWT  NAC  CAR  CAT  121.49  3.000
 DWT  H12  NAC  C6   116.02  3.000
 DWT  H12  NAC  CAR  116.21  3.000
 DWT  C6   NAC  CAR  127.56  3.000
 DWT  C5   C6   N1   118.72  3.000
 DWT  C5   C6   NAC  120.55  3.000
 DWT  N1   C6   NAC  120.73  3.000
 DWT  C2   N1   C6   119.67  3.000
 DWT  C4   C5   CAH  104.50  3.000
 DWT  CAH  C5   C6   138.97  3.000
 DWT  C4   C5   C6   116.53  3.000
 DWT  H13  CAH  NAI  121.84  3.000
 DWT  H13  CAH  C5   132.61  3.000
 DWT  NAI  CAH  C5   105.54  3.000
 DWT  NAJ  NAI  CAK  119.10  3.000
 DWT  CAK  NAI  CAH  126.39  3.000
 DWT  NAJ  NAI  CAH  114.50  3.000
 DWT  H16  CAK  H15  109.41  3.000
 DWT  H16  CAK  H14  109.36  3.000
 DWT  H15  CAK  H14  109.37  3.000
 DWT  H16  CAK  NAI  109.06  3.000
 DWT  H15  CAK  NAI  109.92  3.000
 DWT  H14  CAK  NAI  109.71  3.000
 DWT  C4   NAJ  NAI  104.27  3.000
 DWT  N3   C4   NAJ  125.21  3.000
 DWT  NAJ  C4   C5   111.19  3.000
 DWT  N3   C4   C5   123.61  3.000
 DWT  C2   N3   C4   114.05  3.000
 DWT  CAL  C2   N3   117.36  3.000
 DWT  N3   C2   N1   127.42  3.000
 DWT  CAL  C2   N1   115.22  3.000
 DWT  CAM  CAL  CAN  117.39  3.000
 DWT  CAN  CAL  C2   121.31  3.000
 DWT  CAM  CAL  C2   121.30  3.000
 DWT  H17  CAN  CAP  120.70  3.000
 DWT  H17  CAN  CAL  120.14  3.000
 DWT  CAP  CAN  CAL  119.16  3.000
 DWT  H18  CAP  CAQ  120.30  3.000
 DWT  H18  CAP  CAN  121.14  3.000
 DWT  CAQ  CAP  CAN  118.56  3.000
 DWT  H19  CAQ  NAO  116.61  3.000
 DWT  H19  CAQ  CAP  120.29  3.000
 DWT  NAO  CAQ  CAP  123.10  3.000
 DWT  CAM  NAO  CAQ  118.02  3.000
 DWT  H20  CAM  NAO  116.54  3.000
 DWT  H20  CAM  CAL  119.70  3.000
 DWT  NAO  CAM  CAL  123.76  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
 DWT  CONST_01  CBC  CBB  CBD  CBF     0.00   0.0  0
 DWT  CONST_02  CBC  CBE  CBG  CBF     0.00   0.0  0
 DWT  CONST_03  CBE  CBC  CBB  CBD     0.00   0.0  0
 DWT  CONST_04  CBE  CBG  CBF  CBD     0.00   0.0  0
 DWT  CONST_05  CBB  CBD  CBF  CBG     0.00   0.0  0
 DWT  CONST_06  CBB  CBC  CBE  CBG     0.00   0.0  0
 DWT  CONST_07  CAS  CAR  CAT  CAV     0.00   0.0  0
 DWT  CONST_08  CAS  CAU  CAW  CAV     0.00   0.0  0
 DWT  CONST_09  CAU  CAS  CAR  CAT     0.00   0.0  0
 DWT  CONST_10  CAU  CAW  CAV  CAT     0.00   0.0  0
 DWT  CONST_11  CAR  CAS  CAU  CAW     0.00   0.0  0
 DWT  CONST_12  CAR  CAT  CAV  CAW     0.00   0.0  0
 DWT  CONST_13  CAL  C2   N1   C6    180.00   0.0  0
 DWT  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 DWT  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 DWT  CONST_16  NAJ  C4   C5   C6    180.00   0.0  0
 DWT  CONST_17  NAI  CAH  C5   C6    180.00   0.0  0
 DWT  CONST_18  CAM  CAL  C2   N1      0.00   0.0  0
 DWT  CONST_19  CAN  CAL  C2   N1    180.00   0.0  0
 DWT  CONST_20  C4   N3   C2   N1      0.00   0.0  0
 DWT  CONST_21  C4   C5   C6   N1      0.00   0.0  0
 DWT  CONST_22  CAH  C5   C6   N1    180.00   0.0  0
 DWT  CONST_23  C2   N1   C6   C5      0.00   0.0  0
 DWT  CONST_24  C2   N3   C4   C5      0.00   0.0  0
 DWT  CONST_25  NAI  NAJ  C4   C5      0.00   0.0  0
 DWT  CONST_26  NAJ  NAI  CAH  C5      0.00   0.0  0
 DWT  CONST_27  N3   C4   C5   CAH   180.00   0.0  0
 DWT  CONST_28  NAJ  C4   C5   CAH     0.00   0.0  0
 DWT  CONST_29  C4   NAJ  NAI  CAH     0.00   0.0  0
 DWT  CONST_30  N3   C4   NAJ  NAI   180.00   0.0  0
 DWT  CONST_31  C4   C5   CAH  NAI     0.00   0.0  0
 DWT  CONST_32  C2   N3   C4   NAJ   180.00   0.0  0
 DWT  CONST_33  CAL  C2   N3   C4    180.00   0.0  0
 DWT  CONST_34  CAM  CAL  C2   N3    180.00   0.0  0
 DWT  CONST_35  CAN  CAL  C2   N3      0.00   0.0  0
 DWT  CONST_36  NAO  CAM  CAL  C2    180.00   0.0  0
 DWT  CONST_37  CAP  CAN  CAL  C2    180.00   0.0  0
 DWT  CONST_38  CAQ  NAO  CAM  CAL     0.00   0.0  0
 DWT  CONST_39  CAQ  CAP  CAN  CAL     0.00   0.0  0
 DWT  CONST_40  NAO  CAQ  CAP  CAN     0.00   0.0  0
 DWT  CONST_41  NAO  CAM  CAL  CAN     0.00   0.0  0
 DWT  CONST_42  CAM  NAO  CAQ  CAP     0.00   0.0  0
 DWT  CONST_43  CAM  CAL  CAN  CAP     0.00   0.0  0
 DWT  CONST_44  CBB  CBD  CBF  CBH   180.00   0.0  0
 DWT  CONST_45  CBE  CBG  CBF  CBH   180.00   0.0  0
 DWT  CONST_46  NAZ  CBB  CBD  CBF   180.00   0.0  0
 DWT  CONST_47  NAZ  CBB  CBC  CBE   180.00   0.0  0
 DWT  CONST_48  CAR  CAT  CAV  CAY   180.00   0.0  0
 DWT  CONST_49  CAU  CAW  CAV  CAY   180.00   0.0  0
 DWT  CONST_50  NAC  CAR  CAT  CAV   180.00   0.0  0
 DWT  CONST_51  CAX  CAS  CAR  CAT   180.00   0.0  0
 DWT  CONST_52  CAX  CAS  CAU  CAW   180.00   0.0  0
 DWT  CONST_53  NAC  CAR  CAS  CAU   180.00   0.0  0
 DWT  CONST_54  C2   N1   C6   NAC   180.00   0.0  0
 DWT  CONST_55  C4   C5   C6   NAC   180.00   0.0  0
 DWT  CONST_56  CAH  C5   C6   NAC     0.00   0.0  0
 DWT  CONST_57  CAK  NAI  CAH  C5    180.00   0.0  0
 DWT  CONST_58  C4   NAJ  NAI  CAK   180.00   0.0  0
 DWT  CONST_59  H3   CBE  CBG  CBF   180.00   0.0  0
 DWT  CONST_60  H4   CBC  CBB  CBD   180.00   0.0  0
 DWT  CONST_61  H2   CBG  CBF  CBD   180.00   0.0  0
 DWT  CONST_62  H1   CBD  CBF  CBG   180.00   0.0  0
 DWT  CONST_63  H8   CAU  CAW  CAV   180.00   0.0  0
 DWT  CONST_64  H7   CAW  CAV  CAT   180.00   0.0  0
 DWT  CONST_65  H6   CAT  CAV  CAW   180.00   0.0  0
 DWT  CONST_66  H13  CAH  C5   C6      0.00   0.0  0
 DWT  CONST_67  H20  CAM  CAL  C2      0.00   0.0  0
 DWT  CONST_68  H17  CAN  CAL  C2      0.00   0.0  0
 DWT  CONST_69  H18  CAP  CAN  CAL   180.00   0.0  0
 DWT  CONST_70  H19  CAQ  CAP  CAN   180.00   0.0  0
 DWT  CONST_71  CAV  CAY  NAZ  CBB   180.00   0.0  0
 DWT  CONST_75  OBA  CAY  NAZ  CBB     0.00   0.0  0
 DWT  Var_01    C6   NAC  CAR  CAT    40.30  30.0  2
 DWT  Var_02    N1   C6   NAC  CAR    -0.44  30.0  2
 DWT  Var_03    CBD  CBF  CBH  FBI   174.21  30.0  2
 DWT  Var_04    CAT  CAV  CAY  NAZ  -154.11  30.0  2
 DWT  Var_05    H9   CAX  CAS  CAU   115.43  30.0  2
 DWT  Var_06    H14  CAK  NAI  CAH   122.09  30.0  2

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
 DWT  plan-1  CBH  0.020
 DWT  plan-1  CBF  0.020
 DWT  plan-1  CBD  0.020
 DWT  plan-1  CBG  0.020
 DWT  plan-1  CBE  0.020
 DWT  plan-1  CBC  0.020
 DWT  plan-1  CBB  0.020
 DWT  plan-1  NAZ  0.020
 DWT  plan-1  H1   0.020
 DWT  plan-1  H2   0.020
 DWT  plan-1  H3   0.020
 DWT  plan-1  H4   0.020
 DWT  plan-2  CAY  0.020
 DWT  plan-2  CAV  0.020
 DWT  plan-2  CAT  0.020
 DWT  plan-2  CAW  0.020
 DWT  plan-2  CAU  0.020
 DWT  plan-2  CAS  0.020
 DWT  plan-2  CAX  0.020
 DWT  plan-2  CAR  0.020
 DWT  plan-2  NAC  0.020
 DWT  plan-2  H6   0.020
 DWT  plan-2  H7   0.020
 DWT  plan-2  H8   0.020
 DWT  plan-3  C2   0.020
 DWT  plan-3  CAL  0.020
 DWT  plan-3  CAN  0.020
 DWT  plan-3  CAP  0.020
 DWT  plan-3  CAQ  0.020
 DWT  plan-3  NAO  0.020
 DWT  plan-3  CAM  0.020
 DWT  plan-3  H17  0.020
 DWT  plan-3  H18  0.020
 DWT  plan-3  H19  0.020
 DWT  plan-3  H20  0.020
 DWT  plan-4  NAC  0.020
 DWT  plan-4  C6   0.020
 DWT  plan-4  N1   0.020
 DWT  plan-4  C5   0.020
 DWT  plan-4  CAH  0.020
 DWT  plan-4  NAI  0.020
 DWT  plan-4  CAK  0.020
 DWT  plan-4  NAJ  0.020
 DWT  plan-4  C4   0.020
 DWT  plan-4  N3   0.020
 DWT  plan-4  C2   0.020
 DWT  plan-4  CAL  0.020
 DWT  plan-4  H13  0.020
 DWT  plan-5  CBB  0.020
 DWT  plan-5  NAZ  0.020
 DWT  plan-5  CAY  0.020
 DWT  plan-5  OBA  0.020
 DWT  plan-5  CAV  0.020
 DWT  plan-5  H5   0.020

