# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:08:04 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
#
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
 X3G  X3G  '4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate'  ligand  62  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X3G
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
 X3G  C4   C  CR6   0   0.444  -1.9021   2.1505   0.1484
 X3G  C5   C  CR6   0   0.354  -1.3970   3.4178  -0.1598
 X3G  C6   C  CR16  0  -0.130  -0.0350   3.5600  -0.2442
 X3G  N1   N  N     0  -0.461   0.8050   2.5523  -0.0435
 X3G  N3   N  N     0  -0.502  -1.0612   1.1577   0.3527
 X3G  CAD  C  CH3   0  -0.797   8.7444  -0.2504  -0.6349
 X3G  SBH  S  S     0   1.407   7.2500  -1.1371  -0.9562
 X3G  OAE  O  OS    0  -0.637   6.5216  -0.5475  -2.0611
 X3G  OAF  O  OS    0  -0.629   7.5318  -2.5568  -0.9815
 X3G  CBC  C  CR6   0   0.230   5.0939  -0.5159   0.3833
 X3G  CAW  C  CR6   0   0.068   4.1784  -1.5559   0.5179
 X3G  CAB  C  CH3   0  -0.722   4.6097  -2.9880   0.6320
 X3G  CAK  C  CR16  0  -0.438   2.8323  -1.2282   0.5415
 X3G  CAV  C  CR6   0   0.088   4.6997   0.8129   0.2890
 X3G  CAA  C  CH3   0  -0.739   5.7068   1.9191   0.1772
 X3G  CAJ  C  CR16  0  -0.397   3.3405   1.1104   0.3127
 X3G  CAZ  C  CR6   0   0.415   2.3933   0.0939   0.4316
 X3G  C2   C  CR6   0   0.623   0.2484   1.3859   0.2538
 X3G  F5   F  F     0  -0.297  -2.1919   4.4800  -0.3451
 X3G  NBG  N  NR5   0  -0.550  -3.2467   1.8602   0.2776
 X3G  CAM  C  CR15  0  -0.072  -3.7196   0.7225   0.9025
 X3G  CAL  C  CR15  0  -0.093  -4.3324   2.5773  -0.2035
 X3G  CAX  C  CR5   0  -0.008  -5.4707   1.9064   0.1188
 X3G  CAC  C  CH3   0  -0.746  -6.8694   2.3148  -0.1958
 X3G  CBA  C  CR5   0   0.002  -5.0764   0.7256   0.8341
 X3G  CAP  C  CH2   0  -0.369  -5.9902  -0.3148   1.3907
 X3G  NBF  N  NR5   0  -0.413  -6.7515  -0.9755   0.3549
 X3G  CAQ  C  CH2   0  -0.297  -7.7228  -1.9189   0.8639
 X3G  CAO  C  CH2   0  -0.271  -5.9581  -1.7384  -0.5914
 X3G  CAN  C  CH2   0  -0.498  -7.0062  -2.5506  -1.3538
 X3G  CBE  C  CR15  0   0.041  -8.2114  -2.6422  -0.3885
 X3G  OAG  O  OH1   0  -0.677  -8.6055  -3.9510  -0.0453
 X3G  H1   H  HCR6  0   0.299   0.3922   4.5299  -0.4757
 X3G  H2   H  HCH3  0   0.310   9.1995  -0.6346   0.2748
 X3G  H3   H  HCH3  0   0.315   9.4056  -0.4237  -1.4819
 X3G  H4   H  HCH3  0   0.302   8.5320   0.8111  -0.5403
 X3G  H5   H  HCH3  0   0.251   5.4331  -3.1124   1.3342
 X3G  H6   H  HCH3  0   0.252   3.7813  -3.6073   0.9708
 X3G  H7   H  HCH3  0   0.254   4.9405  -3.3843  -0.3284
 X3G  H8   H  HCR6  0   0.268   2.1042  -2.0252   0.6434
 X3G  H9   H  HCH3  0   0.250   6.1997   1.9135  -0.7963
 X3G  H10  H  HCH3  0   0.259   5.2277   2.8894   0.2915
 X3G  H11  H  HCH3  0   0.253   6.4829   1.8382   0.9385
 X3G  H12  H  HCR6  0   0.283   3.0279   2.1395   0.2381
 X3G  H13  H  HNH1  0   0.413   0.4742  -0.5447   0.6562
 X3G  H14  H  HCR5  0   0.289  -3.0464   0.0128   1.3522
 X3G  H15  H  HCR5  0   0.288  -4.2183   3.4881  -0.7632
 X3G  H16  H  HCH3  0   0.244  -7.4080   1.5055  -0.6886
 X3G  H17  H  HCH3  0   0.236  -7.4250   2.5563   0.7135
 X3G  H18  H  HCH3  0   0.239  -6.8939   3.1937  -0.8394
 X3G  H19  H  HCH2  0   0.207  -5.4033  -1.0358   1.9865
 X3G  H20  H  HCH2  0   0.241  -6.6998   0.1528   2.0810
 X3G  H22  H  HCH2  0   0.190  -7.2634  -2.6575   1.5463
 X3G  H23  H  HCH2  0   0.239  -8.5193  -1.4105   1.4118
 X3G  H24  H  HCH2  0   0.236  -5.3711  -1.0824  -1.2349
 X3G  H25  H  HCH2  0   0.190  -5.2504  -2.4095  -0.0741
 X3G  H26  H  HCH2  0   0.238  -7.2908  -2.0502  -2.2799
 X3G  H27  H  HCH2  0   0.238  -6.6339  -3.5411  -1.6179
 X3G  H28  H  HCR5  0   0.212  -9.0571  -2.0916  -0.8169
 X3G  H29  H  HOH1  0   0.450  -8.9661  -4.3702  -0.8322
 X3G  NAT  N  NH1   0  -0.778   1.0181   0.2858   0.4769
 X3G  OAU  O  OC2   0  -0.597   6.4541  -0.8059   0.4287

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
 X3G  CAB  CAW  single    1.500  0.020  1.500
 X3G  CAK  CAW  aromatic  1.386  0.020  1.386
 X3G  CAK  CAZ  aromatic  1.397  0.020  1.397
 X3G  CAW  CBC  aromatic  1.392  0.020  1.392
 X3G  OAF  SBH  deloc     1.448  0.020  1.448
 X3G  OAE  SBH  deloc     1.449  0.020  1.449
 X3G  NAT  CAZ  single    1.389  0.020  1.389
 X3G  NAT  C2   single    1.361  0.020  1.361
 X3G  CAZ  CAJ  aromatic  1.395  0.020  1.395
 X3G  N1   C2   aromatic  1.326  0.020  1.326
 X3G  N1   C6   aromatic  1.327  0.020  1.327
 X3G  C2   N3   aromatic  1.333  0.020  1.333
 X3G  SBH  OAU  single    1.631  0.020  1.631
 X3G  SBH  CAD  single    1.767  0.020  1.767
 X3G  CBC  OAU  single    1.392  0.020  1.392
 X3G  CBC  CAV  aromatic  1.389  0.020  1.389
 X3G  C6   C5   aromatic  1.372  0.020  1.372
 X3G  CAJ  CAV  aromatic  1.392  0.020  1.392
 X3G  CAV  CAA  single    1.500  0.020  1.500
 X3G  N3   C4   aromatic  1.317  0.020  1.317
 X3G  C5   C4   aromatic  1.399  0.020  1.399
 X3G  C5   F5   single    1.340  0.020  1.340
 X3G  C4   NBG  single    1.382  0.020  1.382
 X3G  NBG  CAM  aromatic  1.381  0.020  1.381
 X3G  NBG  CAL  aromatic  1.387  0.020  1.387
 X3G  CAM  CBA  aromatic  1.359  0.020  1.359
 X3G  CAL  CAX  aromatic  1.360  0.020  1.360
 X3G  CBA  CAX  aromatic  1.436  0.020  1.436
 X3G  CBA  CAP  single    1.492  0.020  1.492
 X3G  CAX  CAC  single    1.491  0.020  1.491
 X3G  CAP  NBF  single    1.445  0.020  1.445
 X3G  CAQ  NBF  single    1.447  0.020  1.447
 X3G  CAQ  CBE  single    1.527  0.020  1.527
 X3G  NBF  CAO  single    1.452  0.020  1.452
 X3G  OAG  CBE  single    1.409  0.020  1.409
 X3G  CBE  CAN  single    1.547  0.020  1.547
 X3G  CAO  CAN  single    1.529  0.020  1.529
 X3G  C6   H1   single    0.930  0.020  1.080
 X3G  CAD  H2   single    0.970  0.020  1.090
 X3G  CAD  H3   single    0.970  0.020  1.090
 X3G  CAD  H4   single    0.970  0.020  1.090
 X3G  CAB  H5   single    0.970  0.020  1.090
 X3G  CAB  H6   single    0.970  0.020  1.090
 X3G  CAB  H7   single    0.970  0.020  1.090
 X3G  CAK  H8   single    0.930  0.020  1.080
 X3G  CAA  H9   single    0.970  0.020  1.090
 X3G  CAA  H10  single    0.970  0.020  1.090
 X3G  CAA  H11  single    0.970  0.020  1.090
 X3G  CAJ  H12  single    0.930  0.020  1.080
 X3G  NAT  H13  single    0.860  0.020  1.020
 X3G  CAM  H14  single    0.930  0.020  1.080
 X3G  CAL  H15  single    0.930  0.020  1.080
 X3G  CAC  H16  single    0.970  0.020  1.090
 X3G  CAC  H17  single    0.970  0.020  1.090
 X3G  CAC  H18  single    0.970  0.020  1.090
 X3G  CAP  H19  single    0.970  0.020  1.090
 X3G  CAP  H20  single    0.970  0.020  1.090
 X3G  CAQ  H22  single    0.970  0.020  1.090
 X3G  CAQ  H23  single    0.970  0.020  1.090
 X3G  CAO  H24  single    0.970  0.020  1.090
 X3G  CAO  H25  single    0.970  0.020  1.090
 X3G  CAN  H26  single    0.970  0.020  1.090
 X3G  CAN  H27  single    0.970  0.020  1.090
 X3G  CBE  H28  single    0.970  0.020  1.090
 X3G  OAG  H29  single    0.850  0.020  0.980

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
 X3G  NBG  C4   N3   116.64  3.000
 X3G  NBG  C4   C5   124.23  3.000
 X3G  N3   C4   C5   119.12  3.000
 X3G  F5   C5   C6   119.90  3.000
 X3G  F5   C5   C4   122.32  3.000
 X3G  C6   C5   C4   117.77  3.000
 X3G  H1   C6   N1   117.51  3.000
 X3G  H1   C6   C5   119.78  3.000
 X3G  N1   C6   C5   122.71  3.000
 X3G  C2   N1   C6   115.85  3.000
 X3G  C2   N3   C4   119.12  3.000
 X3G  H4   CAD  H3   110.00  3.000
 X3G  H4   CAD  H2   110.74  3.000
 X3G  H3   CAD  H2   109.90  3.000
 X3G  H4   CAD  SBH  109.92  3.000
 X3G  H3   CAD  SBH  107.00  3.000
 X3G  H2   CAD  SBH  109.20  3.000
 X3G  OAU  SBH  OAF  107.99  3.000
 X3G  OAU  SBH  OAE  108.64  3.000
 X3G  OAF  SBH  OAE  118.92  3.000
 X3G  OAU  SBH  CAD   98.99  3.000
 X3G  OAE  SBH  CAD  111.08  3.000
 X3G  OAF  SBH  CAD  109.31  3.000
 X3G  CAV  CBC  CAW  122.31  3.000
 X3G  CAV  CBC  OAU  118.61  3.000
 X3G  CAW  CBC  OAU  118.95  3.000
 X3G  CAK  CAW  CAB  120.25  3.000
 X3G  CAK  CAW  CBC  117.64  3.000
 X3G  CAB  CAW  CBC  122.11  3.000
 X3G  H7   CAB  H6   107.35  3.000
 X3G  H7   CAB  H5   107.27  3.000
 X3G  H6   CAB  H5   108.05  3.000
 X3G  H7   CAB  CAW  111.55  3.000
 X3G  H6   CAB  CAW  110.37  3.000
 X3G  H5   CAB  CAW  112.05  3.000
 X3G  H8   CAK  CAZ  119.46  3.000
 X3G  H8   CAK  CAW  118.69  3.000
 X3G  CAZ  CAK  CAW  121.85  3.000
 X3G  CAJ  CAV  CAA  119.96  3.000
 X3G  CAA  CAV  CBC  121.33  3.000
 X3G  CAJ  CAV  CBC  118.72  3.000
 X3G  H11  CAA  H10  107.83  3.000
 X3G  H11  CAA  H9   107.52  3.000
 X3G  H10  CAA  H9   107.29  3.000
 X3G  H11  CAA  CAV  111.79  3.000
 X3G  H10  CAA  CAV  110.74  3.000
 X3G  H9   CAA  CAV  111.47  3.000
 X3G  H12  CAJ  CAZ  120.31  3.000
 X3G  H12  CAJ  CAV  119.08  3.000
 X3G  CAZ  CAJ  CAV  120.60  3.000
 X3G  NAT  CAZ  CAJ  125.07  3.000
 X3G  CAJ  CAZ  CAK  118.88  3.000
 X3G  NAT  CAZ  CAK  116.05  3.000
 X3G  NAT  C2   N3   113.89  3.000
 X3G  N3   C2   N1   125.42  3.000
 X3G  NAT  C2   N1   120.68  3.000
 X3G  CAL  NBG  CAM  108.35  3.000
 X3G  CAL  NBG  C4   128.36  3.000
 X3G  CAM  NBG  C4   123.26  3.000
 X3G  H14  CAM  CBA  130.32  3.000
 X3G  H14  CAM  NBG  121.18  3.000
 X3G  CBA  CAM  NBG  108.49  3.000
 X3G  H15  CAL  CAX  129.06  3.000
 X3G  H15  CAL  NBG  122.37  3.000
 X3G  CAX  CAL  NBG  108.53  3.000
 X3G  CBA  CAX  CAC  126.03  3.000
 X3G  CAC  CAX  CAL  126.88  3.000
 X3G  CBA  CAX  CAL  107.09  3.000
 X3G  H18  CAC  H17  107.56  3.000
 X3G  H18  CAC  H16  108.71  3.000
 X3G  H17  CAC  H16  106.81  3.000
 X3G  H18  CAC  CAX  111.51  3.000
 X3G  H17  CAC  CAX  111.22  3.000
 X3G  H16  CAC  CAX  110.84  3.000
 X3G  CAP  CBA  CAX  126.23  3.000
 X3G  CAP  CBA  CAM  126.24  3.000
 X3G  CAX  CBA  CAM  107.53  3.000
 X3G  H20  CAP  H19  106.45  3.000
 X3G  H20  CAP  NBF  107.80  3.000
 X3G  H19  CAP  NBF  111.60  3.000
 X3G  H20  CAP  CBA  109.53  3.000
 X3G  H19  CAP  CBA  109.33  3.000
 X3G  NBF  CAP  CBA  111.96  3.000
 X3G  CAO  NBF  CAQ  104.69  3.000
 X3G  CAO  NBF  CAP  114.81  3.000
 X3G  CAQ  NBF  CAP  113.56  3.000
 X3G  H23  CAQ  H22  107.72  3.000
 X3G  H23  CAQ  CBE  113.49  3.000
 X3G  H22  CAQ  CBE  108.84  3.000
 X3G  H23  CAQ  NBF  111.26  3.000
 X3G  H22  CAQ  NBF  111.96  3.000
 X3G  CBE  CAQ  NBF  103.61  3.000
 X3G  H25  CAO  H24  107.28  3.000
 X3G  H25  CAO  CAN  110.49  3.000
 X3G  H24  CAO  CAN  113.22  3.000
 X3G  H25  CAO  NBF  111.36  3.000
 X3G  H24  CAO  NBF  111.27  3.000
 X3G  CAN  CAO  NBF  103.27  3.000
 X3G  H27  CAN  H26  107.47  3.000
 X3G  H27  CAN  CBE  111.31  3.000
 X3G  H26  CAN  CBE  110.72  3.000
 X3G  H27  CAN  CAO  111.66  3.000
 X3G  H26  CAN  CAO  111.01  3.000
 X3G  CBE  CAN  CAO  104.73  3.000
 X3G  H28  CBE  OAG  110.23  3.000
 X3G  H28  CBE  CAN  109.12  3.000
 X3G  OAG  CBE  CAN  115.14  3.000
 X3G  H28  CBE  CAQ  109.24  3.000
 X3G  CAN  CBE  CAQ  103.56  3.000
 X3G  OAG  CBE  CAQ  109.25  3.000
 X3G  H29  OAG  CBE  108.08  3.000
 X3G  H13  NAT  C2   112.93  3.000
 X3G  H13  NAT  CAZ  115.20  3.000
 X3G  C2   NAT  CAZ  131.76  3.000
 X3G  CBC  OAU  SBH  119.43  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
 X3G  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 X3G  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 X3G  CONST_03  CBA  CAM  NBG  C4    180.00   0.0  0
 X3G  CONST_04  CAX  CAL  NBG  C4    180.00   0.0  0
 X3G  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 X3G  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 X3G  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 X3G  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 X3G  CONST_11  NBG  C4   C5   C6    180.00   0.0  0
 X3G  CONST_14  CAZ  CAK  CAW  CBC     0.00   0.0  0
 X3G  CONST_15  CAZ  CAJ  CAV  CBC     0.00   0.0  0
 X3G  CONST_16  CAJ  CAZ  CAK  CAW     0.00   0.0  0
 X3G  CONST_17  CAJ  CAV  CBC  CAW     0.00   0.0  0
 X3G  CONST_18  CAV  CBC  CAW  CAK     0.00   0.0  0
 X3G  CONST_19  CAV  CAJ  CAZ  CAK     0.00   0.0  0
 X3G  CONST_20  NBG  C4   N3   C2    180.00   0.0  0
 X3G  CONST_21  CAX  CBA  CAM  NBG     0.00   0.0  0
 X3G  CONST_22  CBA  CAX  CAL  NBG     0.00   0.0  0
 X3G  CONST_23  CAX  CAL  NBG  CAM     0.00   0.0  0
 X3G  CONST_24  CAL  CAX  CBA  CAM     0.00   0.0  0
 X3G  CONST_25  CBA  CAM  NBG  CAL     0.00   0.0  0
 X3G  CONST_26  NAT  C2   N3   C4    180.00   0.0  0
 X3G  CONST_27  NAT  C2   N1   C6    180.00   0.0  0
 X3G  CONST_28  F5   C5   C6   N1    180.00   0.0  0
 X3G  CONST_29  F5   C5   C4   N3    180.00   0.0  0
 X3G  CONST_30  CAK  CAW  CBC  OAU   180.00   0.0  0
 X3G  CONST_31  CAJ  CAV  CBC  OAU   180.00   0.0  0
 X3G  CONST_32  NAT  CAZ  CAK  CAW   180.00   0.0  0
 X3G  CONST_33  CAA  CAV  CBC  CAW   180.00   0.0  0
 X3G  CONST_34  CAZ  CAK  CAW  CAB   180.00   0.0  0
 X3G  CONST_35  CAV  CBC  CAW  CAB   180.00   0.0  0
 X3G  CONST_36  NAT  CAZ  CAJ  CAV   180.00   0.0  0
 X3G  CONST_37  CAZ  CAJ  CAV  CAA   180.00   0.0  0
 X3G  CONST_38  NBG  C4   C5   F5      0.00   0.0  0
 X3G  CONST_39  CAP  CBA  CAM  NBG   180.00   0.0  0
 X3G  CONST_40  CAC  CAX  CAL  NBG   180.00   0.0  0
 X3G  CONST_41  CAC  CAX  CBA  CAM   180.00   0.0  0
 X3G  CONST_42  CAP  CBA  CAX  CAL   180.00   0.0  0
 X3G  CONST_43  H1   C6   C5   C4    180.00   0.0  0
 X3G  CONST_44  H14  CAM  NBG  C4      0.00   0.0  0
 X3G  CONST_45  H15  CAL  NBG  C4      0.00   0.0  0
 X3G  CONST_46  H8   CAK  CAW  CBC   180.00   0.0  0
 X3G  CONST_47  H12  CAJ  CAV  CBC   180.00   0.0  0
 X3G  Var_01    CBE  CAN  CAO  NBF   -24.00  30.0  1
 X3G  Var_02    CAN  CAO  NBF  CAQ    42.94  30.0  1
 X3G  Var_03    CBE  CAQ  NBF  CAO   -44.67  30.0  1
 X3G  Var_04    CAZ  NAT  C2   N1     -1.58  30.0  1
 X3G  Var_05    C2   NAT  CAZ  CAK  -171.52  30.0  2
 X3G  Var_06    NBF  CAP  CBA  CAM  -117.04  30.0  2
 X3G  Var_07    CAQ  NBF  CAP  CBA  -175.52  30.0  3
 X3G  Var_08    CAW  CBC  OAU  SBH    91.01  30.0  2
 X3G  Var_09    H5   CAB  CAW  CBC    45.62  30.0  2
 X3G  Var_10    H9   CAA  CAV  CBC    70.69  30.0  2
 X3G  Var_11    H16  CAC  CAX  CAL   127.90  30.0  2
 X3G  Var_12    H2   CAD  SBH  OAE   172.68  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
 X3G  chir_01  CBE  CAQ  OAG  CAN  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
 X3G  plan-1  C4   0.020
 X3G  plan-1  NBG  0.020
 X3G  plan-1  CAM  0.020
 X3G  plan-1  CAL  0.020
 X3G  plan-1  CAX  0.020
 X3G  plan-1  CAC  0.020
 X3G  plan-1  CBA  0.020
 X3G  plan-1  CAP  0.020
 X3G  plan-1  H14  0.020
 X3G  plan-1  H15  0.020
 X3G  plan-2  C4   0.020
 X3G  plan-2  C5   0.020
 X3G  plan-2  C6   0.020
 X3G  plan-2  N1   0.020
 X3G  plan-2  N3   0.020
 X3G  plan-2  C2   0.020
 X3G  plan-2  F5   0.020
 X3G  plan-2  NBG  0.020
 X3G  plan-2  H1   0.020
 X3G  plan-2  NAT  0.020
 X3G  plan-3  CBC  0.020
 X3G  plan-3  CAW  0.020
 X3G  plan-3  CAB  0.020
 X3G  plan-3  CAK  0.020
 X3G  plan-3  CAV  0.020
 X3G  plan-3  CAA  0.020
 X3G  plan-3  CAJ  0.020
 X3G  plan-3  CAZ  0.020
 X3G  plan-3  H8   0.020
 X3G  plan-3  H12  0.020
 X3G  plan-3  NAT  0.020
 X3G  plan-3  OAU  0.020

