# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 01:53:02 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
#
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
 560  560  "5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine"
  ligand  56  31  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_560
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
 560  C4   C  CR6   0   0.260  50.8049  11.4960   2.8768
 560  C5   C  CR6   0  -0.341  51.5541  11.3507   1.7105
 560  C6   C  CR6   0   0.466  51.4691  12.4162   0.7756
 560  N1   N  N     0  -0.502  50.7274  13.4907   1.0186
 560  N3   N  N     0  -0.497  50.0614  12.5697   3.1132
 560  C2   C  CR6   0   0.536  50.0642  13.5217   2.1728
 560  CAG  C  CSP   0   0.101  52.3670  10.2196   1.4544
 560  CAH  C  CSP   0   0.134  53.0734   9.2652   1.2334
 560  CAI  C  CH1   0  -0.510  53.9021   8.0884   0.9810
 560  CAJ  C  CH3   0  -0.640  53.6155   7.4928  -0.4035
 560  CAK  C  CR6   0   0.154  53.7112   7.0654   2.0869
 560  CAL  C  CR16  0  -0.380  52.4492   6.5550   2.3505
 560  CAM  C  CR6   0   0.007  52.2108   5.5854   3.3394
 560  CAN  C  CR6   0   0.084  50.8521   5.0745   3.5978
 560  CAO  C  CR16  0  -0.291  50.6035   3.7127   3.7828
 560  CAP  C  CR16  0  -0.266  49.3146   3.2470   3.9849
 560  CAQ  C  CR6   0   0.090  48.2312   4.1232   4.0206
 560  CAR  C  CH2   0  -0.346  46.8312   3.6204   4.2643
 560  CAT  C  CR16  0  -0.297  48.4803   5.4791   3.8384
 560  CAU  C  CR16  0  -0.298  49.7689   5.9506   3.6326
 560  CAV  C  CR56  0   0.231  53.3240   5.1691   4.0422
 560  CAX  C  CH2   0   0.067  54.7162   4.3547   5.5677
 560  CAZ  C  CR56  0   0.328  54.5852   5.6816   3.7940
 560  CBA  C  CR16  0  -0.421  54.8180   6.6266   2.8247
 560  CBC  C  CH2   0  -0.535  50.8467  10.4491   3.9490
 560  CBD  C  CH3   0  -0.663  52.0530  10.6474   4.8670
 560  NAA  N  NH2   0  -0.819  49.3425  14.6279   2.4306
 560  NAE  N  NH2   0  -0.826  52.1235  12.3633  -0.3907
 560  NAS  N  NH2   0  -0.790  46.5415   2.4340   3.4757
 560  OAW  O  O     0  -0.479  53.4000   4.2565   5.0432
 560  OAY  O  O     0  -0.485  55.4793   5.1060   4.6343
 560  H1   H  HCH1  0   0.283  54.9505   8.4043   0.9956
 560  H2   H  HCH3  0   0.241  54.2678   6.6390  -0.5848
 560  H3   H  HCH3  0   0.233  52.5812   7.1596  -0.4816
 560  H4   H  HCH3  0   0.240  53.7952   8.2318  -1.1841
 560  H5   H  HCR6  0   0.250  51.6072   6.9033   1.7637
 560  H6   H  HCR6  0   0.246  51.4190   3.0020   3.7438
 560  H7   H  HCR6  0   0.245  49.1466   2.1845   4.1068
 560  H8   H  HCH2  0   0.215  46.1282   4.4480   4.1011
 560  H9   H  HCH2  0   0.238  46.7348   3.3491   5.3197
 560  H10  H  HCR6  0   0.248  47.6559   6.1827   3.8572
 560  H11  H  HCR6  0   0.263  49.9315   7.0145   3.5051
 560  H12  H  HCH2  0   0.244  55.1444   3.3583   5.6794
 560  H13  H  HCH2  0   0.231  54.6939   4.8731   6.5328
 560  H14  H  HCR6  0   0.270  55.8106   7.0170   2.6397
 560  H15  H  HCH2  0   0.248  49.9271  10.5101   4.5321
 560  H16  H  HCH2  0   0.253  50.8870   9.4531   3.5023
 560  H17  H  HCH3  0   0.237  52.0653   9.8915   5.6522
 560  H18  H  HCH3  0   0.230  52.9888  10.5680   4.3136
 560  H19  H  HCH3  0   0.229  52.0252  11.6267   5.3451
 560  H20  H  HNH2  0   0.393  49.1837  15.2974   1.6984
 560  H21  H  HNH2  0   0.393  48.7104  14.6297   3.2116
 560  H22  H  HNH2  0   0.396  52.1200  13.1643  -0.9981
 560  H23  H  HNH2  0   0.405  52.7719  11.6212  -0.5898
 560  H24  H  HNH2  0   0.352  45.6388   2.0641   3.7440
 560  H25  H  HNH2  0   0.342  46.4622   2.6882   2.4991

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
 560  NAE  C6   single    1.338  0.020  1.338
 560  CAJ  CAI  single    1.534  0.020  1.534
 560  C6   N1   aromatic  1.328  0.020  1.328
 560  C6   C5   aromatic  1.420  0.020  1.420
 560  N1   C2   aromatic  1.332  0.020  1.332
 560  CAI  CAH  single    1.461  0.020  1.461
 560  CAI  CAK  single    1.519  0.020  1.519
 560  CAH  CAG  triple    1.208  0.020  1.208
 560  CAG  C5   single    1.416  0.020  1.416
 560  C5   C4   aromatic  1.394  0.020  1.394
 560  C2   NAA  single    1.346  0.020  1.346
 560  C2   N3   aromatic  1.338  0.020  1.338
 560  CAK  CAL  aromatic  1.387  0.020  1.387
 560  CAK  CBA  aromatic  1.401  0.020  1.401
 560  CAL  CAM  aromatic  1.405  0.020  1.405
 560  CBA  CAZ  aromatic  1.374  0.020  1.374
 560  C4   N3   aromatic  1.327  0.020  1.327
 560  C4   CBC  single    1.499  0.020  1.499
 560  CAU  CAT  aromatic  1.388  0.020  1.388
 560  CAU  CAN  aromatic  1.394  0.020  1.394
 560  CAM  CAN  single    1.474  0.020  1.474
 560  CAM  CAV  aromatic  1.381  0.020  1.381
 560  CAZ  CAV  aromatic  1.384  0.020  1.384
 560  CAZ  OAY  single    1.355  0.020  1.355
 560  NAS  CAR  single    1.454  0.020  1.454
 560  CAT  CAQ  aromatic  1.391  0.020  1.391
 560  CAN  CAO  aromatic  1.397  0.020  1.397
 560  CAV  OAW  single    1.357  0.020  1.357
 560  OAY  CAX  single    1.421  0.020  1.421
 560  CBC  CBD  single    1.529  0.020  1.529
 560  CAQ  CAR  single    1.507  0.020  1.507
 560  CAQ  CAP  aromatic  1.394  0.020  1.394
 560  CAO  CAP  aromatic  1.385  0.020  1.385
 560  OAW  CAX  single    1.420  0.020  1.420
 560  CAI  H1   single    0.970  0.020  1.090
 560  CAJ  H2   single    0.970  0.020  1.090
 560  CAJ  H3   single    0.970  0.020  1.090
 560  CAJ  H4   single    0.970  0.020  1.090
 560  CAL  H5   single    0.930  0.020  1.080
 560  CAO  H6   single    0.930  0.020  1.080
 560  CAP  H7   single    0.930  0.020  1.080
 560  CAR  H8   single    0.970  0.020  1.090
 560  CAR  H9   single    0.970  0.020  1.090
 560  CAT  H10  single    0.930  0.020  1.080
 560  CAU  H11  single    0.930  0.020  1.080
 560  CAX  H12  single    0.970  0.020  1.090
 560  CAX  H13  single    0.970  0.020  1.090
 560  CBA  H14  single    0.930  0.020  1.080
 560  CBC  H15  single    0.970  0.020  1.090
 560  CBC  H16  single    0.970  0.020  1.090
 560  CBD  H17  single    0.970  0.020  1.090
 560  CBD  H18  single    0.970  0.020  1.090
 560  CBD  H19  single    0.970  0.020  1.090
 560  NAA  H20  single    0.890  0.020  1.040
 560  NAA  H21  single    0.890  0.020  1.040
 560  NAE  H22  single    0.860  0.020  1.020
 560  NAE  H23  single    0.860  0.020  1.020
 560  NAS  H24  single    0.890  0.020  1.040
 560  NAS  H25  single    0.890  0.020  1.040

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
 560  CBC  C4   N3   116.95  3.000
 560  CBC  C4   C5   120.71  3.000
 560  N3   C4   C5   122.31  3.000
 560  CAG  C5   C6   120.97  3.000
 560  CAG  C5   C4   122.90  3.000
 560  C6   C5   C4   116.13  3.000
 560  NAE  C6   N1   117.68  3.000
 560  N1   C6   C5   121.34  3.000
 560  NAE  C6   C5   120.98  3.000
 560  C2   N1   C6   117.11  3.000
 560  C2   N3   C4   116.69  3.000
 560  NAA  C2   N3   116.68  3.000
 560  N3   C2   N1   126.42  3.000
 560  NAA  C2   N1   116.89  3.000
 560  CAH  CAG  C5   180.00  3.000
 560  CAI  CAH  CAG  180.00  3.000
 560  H1   CAI  CAK  107.76  3.000
 560  H1   CAI  CAJ  107.63  3.000
 560  CAK  CAI  CAJ  111.85  3.000
 560  H1   CAI  CAH  107.96  3.000
 560  CAK  CAI  CAH  110.21  3.000
 560  CAJ  CAI  CAH  111.26  3.000
 560  H4   CAJ  H3   108.22  3.000
 560  H4   CAJ  H2   108.27  3.000
 560  H3   CAJ  H2   108.46  3.000
 560  H4   CAJ  CAI  110.63  3.000
 560  H3   CAJ  CAI  111.15  3.000
 560  H2   CAJ  CAI  110.03  3.000
 560  CBA  CAK  CAL  120.24  3.000
 560  CBA  CAK  CAI  119.69  3.000
 560  CAL  CAK  CAI  120.06  3.000
 560  H5   CAL  CAM  118.10  3.000
 560  H5   CAL  CAK  119.07  3.000
 560  CAM  CAL  CAK  122.83  3.000
 560  CAV  CAM  CAN  123.32  3.000
 560  CAV  CAM  CAL  115.43  3.000
 560  CAN  CAM  CAL  121.25  3.000
 560  CAU  CAN  CAO  118.12  3.000
 560  CAO  CAN  CAM  121.68  3.000
 560  CAU  CAN  CAM  120.18  3.000
 560  H6   CAO  CAP  119.05  3.000
 560  H6   CAO  CAN  120.08  3.000
 560  CAP  CAO  CAN  120.85  3.000
 560  H7   CAP  CAQ  119.57  3.000
 560  H7   CAP  CAO  119.39  3.000
 560  CAQ  CAP  CAO  121.04  3.000
 560  CAT  CAQ  CAR  120.85  3.000
 560  CAR  CAQ  CAP  121.09  3.000
 560  CAT  CAQ  CAP  118.06  3.000
 560  H9   CAR  H8   105.90  3.000
 560  H9   CAR  NAS  107.66  3.000
 560  H8   CAR  NAS  114.01  3.000
 560  H9   CAR  CAQ  108.70  3.000
 560  H8   CAR  CAQ  108.62  3.000
 560  NAS  CAR  CAQ  111.69  3.000
 560  H10  CAT  CAU  119.23  3.000
 560  H10  CAT  CAQ  119.63  3.000
 560  CAU  CAT  CAQ  121.14  3.000
 560  H11  CAU  CAT  119.37  3.000
 560  H11  CAU  CAN  119.84  3.000
 560  CAT  CAU  CAN  120.79  3.000
 560  OAW  CAV  CAZ  109.30  3.000
 560  OAW  CAV  CAM  128.57  3.000
 560  CAZ  CAV  CAM  122.13  3.000
 560  H13  CAX  H12  110.50  3.000
 560  H13  CAX  OAY  109.84  3.000
 560  H12  CAX  OAY  109.86  3.000
 560  H13  CAX  OAW  109.82  3.000
 560  H12  CAX  OAW  109.80  3.000
 560  OAY  CAX  OAW  106.96  3.000
 560  OAY  CAZ  CBA  128.16  3.000
 560  OAY  CAZ  CAV  109.43  3.000
 560  CBA  CAZ  CAV  122.40  3.000
 560  H14  CBA  CAZ  121.61  3.000
 560  H14  CBA  CAK  121.43  3.000
 560  CAZ  CBA  CAK  116.96  3.000
 560  H16  CBC  H15  107.51  3.000
 560  H16  CBC  CBD  109.55  3.000
 560  H15  CBC  CBD  109.69  3.000
 560  H16  CBC  C4   110.20  3.000
 560  H15  CBC  C4   108.65  3.000
 560  CBD  CBC  C4   111.16  3.000
 560  H19  CBD  H18  108.06  3.000
 560  H19  CBD  H17  107.90  3.000
 560  H18  CBD  H17  107.79  3.000
 560  H19  CBD  CBC  111.08  3.000
 560  H18  CBD  CBC  111.29  3.000
 560  H17  CBD  CBC  110.58  3.000
 560  H21  NAA  H20  117.76  3.000
 560  H21  NAA  C2   119.20  3.000
 560  H20  NAA  C2   119.53  3.000
 560  H23  NAE  H22  118.08  3.000
 560  H23  NAE  C6   121.15  3.000
 560  H22  NAE  C6   119.56  3.000
 560  H25  NAS  H24  106.13  3.000
 560  H25  NAS  CAR  109.52  3.000
 560  H24  NAS  CAR  109.41  3.000
 560  CAX  OAW  CAV  106.13  3.000
 560  CAZ  OAY  CAX  106.12  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
 560  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 560  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 560  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 560  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 560  CONST_05  N3   C2   N1   C6      0.00   0.0  0
 560  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 560  CONST_07  CAN  CAM  CAL  CAK   180.00   0.0  0
 560  CONST_08  CAV  CAM  CAL  CAK     0.00   0.0  0
 560  CONST_09  CAV  CAZ  CBA  CAK     0.00   0.0  0
 560  CONST_10  CAZ  CBA  CAK  CAL     0.00   0.0  0
 560  CONST_13  CAZ  CAV  CAM  CAL     0.00   0.0  0
 560  CONST_14  CBA  CAK  CAL  CAM     0.00   0.0  0
 560  CONST_15  CAT  CAU  CAN  CAM   180.00   0.0  0
 560  CONST_16  CAP  CAO  CAN  CAM   180.00   0.0  0
 560  CONST_17  CBA  CAZ  CAV  CAM     0.00   0.0  0
 560  CONST_18  CAQ  CAT  CAU  CAN     0.00   0.0  0
 560  CONST_19  CAZ  CAV  CAM  CAN   180.00   0.0  0
 560  CONST_20  CAQ  CAP  CAO  CAN     0.00   0.0  0
 560  CONST_21  CAT  CAU  CAN  CAO     0.00   0.0  0
 560  CONST_23  CAT  CAQ  CAP  CAO     0.00   0.0  0
 560  CONST_24  CAU  CAT  CAQ  CAP     0.00   0.0  0
 560  CONST_25  CAU  CAN  CAO  CAP     0.00   0.0  0
 560  CONST_27  OAW  CAV  CAM  CAN     0.00   0.0  0
 560  CONST_28  NAE  C6   C5   C4    180.00   0.0  0
 560  CONST_29  NAA  C2   N3   C4    180.00   0.0  0
 560  CONST_30  NAA  C2   N1   C6    180.00   0.0  0
 560  CONST_31  CBC  C4   C5   C6    180.00   0.0  0
 560  CONST_32  CAG  C5   C6   N1    180.00   0.0  0
 560  CONST_33  CAG  C5   C4   N3    180.00   0.0  0
 560  CONST_34  NAE  C6   N1   C2    180.00   0.0  0
 560  CONST_35  CBC  C4   N3   C2    180.00   0.0  0
 560  CONST_36  CAM  CAL  CAK  CAI   180.00   0.0  0
 560  CONST_37  CAZ  CBA  CAK  CAI   180.00   0.0  0
 560  CONST_38  CAR  CAQ  CAP  CAO   180.00   0.0  0
 560  CONST_39  CAU  CAT  CAQ  CAR   180.00   0.0  0
 560  CONST_40  H14  CBA  CAK  CAL   180.00   0.0  0
 560  CONST_41  H11  CAU  CAN  CAM     0.00   0.0  0
 560  CONST_42  H6   CAO  CAN  CAM     0.00   0.0  0
 560  CONST_43  H10  CAT  CAU  CAN   180.00   0.0  0
 560  CONST_44  H5   CAL  CAM  CAN     0.00   0.0  0
 560  CONST_45  H7   CAP  CAO  CAN   180.00   0.0  0
 560  CONST_46  H11  CAU  CAN  CAO   180.00   0.0  0
 560  CONST_47  H10  CAT  CAQ  CAP   180.00   0.0  0
 560  CONST_48  H11  CAU  CAT  CAQ   180.00   0.0  0
 560  CONST_49  H6   CAO  CAP  CAQ   180.00   0.0  0
 560  CONST_50  H7   CAP  CAQ  CAT   180.00   0.0  0
 560  CONST_51  H6   CAO  CAN  CAU   180.00   0.0  0
 560  CONST_52  H5   CAL  CAM  CAV   180.00   0.0  0
 560  CONST_53  H14  CBA  CAZ  CAV   180.00   0.0  0
 560  CONST_54  H5   CAL  CAK  CBA   180.00   0.0  0
 560  CONST_55  H14  CBA  CAZ  OAY     0.00   0.0  0
 560  CONST_56  H22  NAE  C6   C5    180.00   0.0  0
 560  CONST_57  H23  NAE  C6   C5      0.00   0.0  0
 560  CONST_58  H22  NAE  C6   N1      0.00   0.0  0
 560  CONST_59  H23  NAE  C6   N1    180.00   0.0  0
 560  CONST_60  H20  NAA  C2   N1      0.00   0.0  0
 560  CONST_61  H21  NAA  C2   N1    180.00   0.0  0
 560  CONST_62  H20  NAA  C2   N3    180.00   0.0  0
 560  CONST_63  H21  NAA  C2   N3      0.00   0.0  0
 560  Var_01    CAX  OAW  CAV  CAM  -170.65  30.0  1
 560  Var_02    CAX  OAY  CAZ  CAV    -8.62  30.0  1
 560  Var_03    OAY  CAX  OAW  CAV   -14.00  30.0  1
 560  Var_04    CBA  CAZ  OAY  CAX   171.49  30.0  1
 560  Var_05    CAZ  CAV  OAW  CAX     8.87  30.0  1
 560  Var_06    OAW  CAX  OAY  CAZ    13.90  30.0  1
 560  Var_07    H12  CAX  OAW  CAV  -133.16  30.0  1
 560  Var_08    H13  CAX  OAW  CAV   105.16  30.0  1
 560  Var_09    H12  CAX  OAY  CAZ   133.02  30.0  1
 560  Var_10    H13  CAX  OAY  CAZ  -105.23  30.0  1
 560  Var_11    CBD  CBC  C4   C5     83.38  30.0  2
 560  Var_12    CBD  CBC  C4   N3    -94.59  30.0  2
 560  Var_13    NAS  CAR  CAQ  CAP   -44.98  30.0  2
 560  Var_14    NAS  CAR  CAQ  CAT   135.69  30.0  2
 560  Var_15    H15  CBC  C4   C5   -155.83  30.0  2
 560  Var_16    H16  CBC  C4   C5    -38.28  30.0  2
 560  Var_17    H15  CBC  C4   N3     26.20  30.0  2
 560  Var_18    H16  CBC  C4   N3    143.75  30.0  2
 560  Var_19    H8   CAR  CAQ  CAP  -171.57  30.0  2
 560  Var_20    H9   CAR  CAQ  CAP    73.65  30.0  2
 560  Var_21    H8   CAR  CAQ  CAT     9.11  30.0  2
 560  Var_22    H9   CAR  CAQ  CAT  -105.67  30.0  2
 560  Var_23    CAI  CAH  CAG  C5    165.03  30.0  2
 560  Var_24    H17  CBD  CBC  C4    179.08  30.0  3
 560  Var_25    H18  CBD  CBC  C4    -61.15  30.0  3
 560  Var_26    H19  CBD  CBC  C4     59.30  30.0  3
 560  Var_27    H24  NAS  CAR  CAQ   173.43  30.0  3
 560  Var_28    H25  NAS  CAR  CAQ   -70.63  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
 560  chir_01  CAI  CAJ  CAH  CAK  negativ

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
 560  plan-1  C4   0.020
 560  plan-1  C5   0.020
 560  plan-1  C6   0.020
 560  plan-1  N1   0.020
 560  plan-1  N3   0.020
 560  plan-1  C2   0.020
 560  plan-1  CAG  0.020
 560  plan-1  CAH  0.020
 560  plan-1  CBC  0.020
 560  plan-1  NAA  0.020
 560  plan-1  NAE  0.020
 560  plan-2  CAM  0.020
 560  plan-2  CAN  0.020
 560  plan-2  CAO  0.020
 560  plan-2  CAP  0.020
 560  plan-2  CAQ  0.020
 560  plan-2  CAR  0.020
 560  plan-2  CAT  0.020
 560  plan-2  CAU  0.020
 560  plan-2  H6   0.020
 560  plan-2  H7   0.020
 560  plan-2  H10  0.020
 560  plan-2  H11  0.020
 560  plan-3  CAI  0.020
 560  plan-3  CAK  0.020
 560  plan-3  CAL  0.020
 560  plan-3  CAM  0.020
 560  plan-3  CAN  0.020
 560  plan-3  CAV  0.020
 560  plan-3  CAZ  0.020
 560  plan-3  CBA  0.020
 560  plan-3  OAW  0.020
 560  plan-3  OAY  0.020
 560  plan-3  H5   0.020
 560  plan-3  H14  0.020
 560  plan-4  C2   0.020
 560  plan-4  NAA  0.020
 560  plan-4  H20  0.020
 560  plan-4  H21  0.020
 560  plan-5  C6   0.020
 560  plan-5  NAE  0.020
 560  plan-5  H22  0.020
 560  plan-5  H23  0.020

