# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 20:00:09 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
#
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
 D2K  D2K  'ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate'  ligand  58  31  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D2K
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
 D2K  N1    N  N     0  -0.507  -5.5055  -2.8072  -0.6823
 D2K  C2    C  CR6   0   0.542  -6.5692  -1.9839  -0.6596
 D2K  N3    N  N     0  -0.500  -6.5608  -0.7080  -0.3283
 D2K  C4    C  CR66  0   0.346  -5.3979  -0.2176   0.1335
 D2K  C5    C  CR66  0  -0.184  -4.2276  -1.0073   0.2820
 D2K  C6    C  CR6   0   0.453  -4.3491  -2.3426  -0.2621
 D2K  CAA   C  CH3   0  -0.689  10.5901  -1.4397  -0.9642
 D2K  NAD   N  NH2   0  -0.821  -7.7349  -2.5308  -1.0401
 D2K  NAE   N  NH2   0  -0.820  -3.3057  -3.1795  -0.3835
 D2K  OAF   O  O     0  -0.453   7.2992  -1.2302   1.5597
 D2K  CAG   C  CR16  0  -0.384   1.3997   1.9963  -0.8308
 D2K  CAH   C  CR16  0  -0.371   0.1777   2.5799  -1.1658
 D2K  CAI   C  CR16  0  -0.089  -4.3155   1.6027   0.9624
 D2K  CAJ   C  CR16  0  -0.420   0.4330   1.2305   1.2231
 D2K  CAK   C  CH2   0  -0.181   9.5537  -1.4802   0.1323
 D2K  CAL   C  CH2   0  -0.461   4.9228   0.0013   0.6642
 D2K  CAM   C  CH2   0  -0.165   3.8036   0.7325  -0.0478
 D2K  CAN   C  CH2   0  -0.591   6.1551  -0.0800  -0.2218
 D2K  NAP   N  N     0  -0.438  -5.4118   1.0848   0.4707
 D2K  OAS   O  O2    0  -0.465  -2.1149   3.0541  -0.5525
 D2K  OAT   O  O2    0  -0.459   8.3632  -0.8475  -0.3642
 D2K  CAV   C  C     0   0.608   7.3111  -0.7818   0.4402
 D2K  CAX   C  CR6   0   0.379   1.5372   1.3234   0.3724
 D2K  CAZ   C  CR6   0   0.166  -3.0900  -0.4444   0.9128
 D2K  CBA   C  CR6   0   0.029  -3.1287   0.9067   1.2261
 D2K  CBB   C  CR6   0   0.098  -0.7878   1.7922   0.8995
 D2K  CBC   C  CR6   0   0.340  -0.9107   2.4931  -0.3120
 D2K  HAA   H  HCH3  0   0.236  10.2564  -1.9762  -1.8525
 D2K  HAAA  H  HCH3  0   0.236  10.8381  -0.4166  -1.2468
 D2K  HAAB  H  HCH3  0   0.240  11.5027  -1.9185  -0.6106
 D2K  HAB   H  HCH3  0   0.224  -1.6533   4.5774  -1.8976
 D2K  HABA  H  HCH3  0   0.224  -2.1784   3.0486  -2.6339
 D2K  HABB  H  HCH3  0   0.257  -3.3470   4.0693  -1.7758
 D2K  HAC   H  HCH3  0   0.265  -1.1759  -1.3678   0.4924
 D2K  HACA  H  HCH3  0   0.271  -1.3605  -0.7954   2.1303
 D2K  HACB  H  HCH3  0   0.270  -2.1807  -2.2572   1.6460
 D2K  HNAD  H  HNH2  0   0.396  -7.7733  -3.4841  -1.3518
 D2K  HNAA  H  HNH2  0   0.395  -8.5669  -1.9710  -1.0888
 D2K  HNAE  H  HNH2  0   0.419  -2.3595  -2.8469  -0.3781
 D2K  HNAB  H  HNH2  0   0.400  -3.4672  -4.0261  -0.9049
 D2K  HAG   H  HCR6  0   0.278   2.2197   2.0915  -1.5291
 D2K  HAH   H  HCR6  0   0.278   0.1109   3.1089  -2.1075
 D2K  HAI   H  HCR6  0   0.253  -4.3592   2.6599   1.2096
 D2K  HAJ   H  HCR6  0   0.254   0.5373   0.6939   2.1597
 D2K  HAK   H  HCH2  0   0.234   9.3309  -2.5096   0.4193
 D2K  HAKA  H  HCH2  0   0.235   9.9052  -0.9527   1.0212
 D2K  HAL   H  HCH2  0   0.244   5.1629   0.5203   1.5943
 D2K  HALA  H  HCH2  0   0.244   4.5864  -1.0032   0.9300
 D2K  HAM   H  HCH2  0   0.220   4.1109   1.7582  -0.2854
 D2K  HAMA  H  HCH2  0   0.219   3.5655   0.2350  -0.9959
 D2K  HAN   H  HCH2  0   0.280   5.9258  -0.6005  -1.1567
 D2K  HANA  H  HCH2  0   0.280   6.4895   0.9196  -0.5168
 D2K  HAO   H  HCH2  0   0.276  -2.3187   2.6527   2.1238
 D2K  HAOA  H  HCH2  0   0.272  -1.6358   1.1808   2.7544
 D2K  CAC   C  CH3   0  -0.808  -1.8958  -1.2630   1.3084
 D2K  CAO   C  CH2   0  -0.636  -1.9686   1.6597   1.8304
 D2K  OAU   O  O2    0  -0.484   2.6751   0.7335   0.8057
 D2K  CAB   C  CH3   0  -0.432  -2.3182   3.7174  -1.7800

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
 D2K  N1   C2    aromatic  1.345  0.020  1.345
 D2K  N1   C6    aromatic  1.315  0.020  1.315
 D2K  C2   N3    aromatic  1.318  0.020  1.318
 D2K  C2   NAD   single    1.343  0.020  1.343
 D2K  N3   C4    aromatic  1.344  0.020  1.344
 D2K  C4   C5    aromatic  1.420  0.020  1.420
 D2K  C4   NAP   aromatic  1.345  0.020  1.345
 D2K  C5   C6    aromatic  1.447  0.020  1.447
 D2K  C5   CAZ   aromatic  1.417  0.020  1.417
 D2K  C6   NAE   single    1.343  0.020  1.343
 D2K  CAA  CAK   single    1.509  0.020  1.509
 D2K  CAB  OAS   single    1.410  0.020  1.410
 D2K  CAC  CAZ   single    1.501  0.020  1.501
 D2K  OAF  CAV   double    1.206  0.020  1.206
 D2K  CAG  CAH   aromatic  1.395  0.020  1.395
 D2K  CAG  CAX   aromatic  1.385  0.020  1.385
 D2K  CAH  CBC   aromatic  1.386  0.020  1.386
 D2K  CAI  NAP   aromatic  1.308  0.020  1.308
 D2K  CAI  CBA   aromatic  1.401  0.020  1.401
 D2K  CAJ  CAX   aromatic  1.397  0.020  1.397
 D2K  CAJ  CBB   aromatic  1.382  0.020  1.382
 D2K  CAK  OAT   single    1.437  0.020  1.437
 D2K  CAL  CAM   single    1.515  0.020  1.515
 D2K  CAL  CAN   single    1.520  0.020  1.520
 D2K  CAM  OAU   single    1.415  0.020  1.415
 D2K  CAN  CAV   single    1.506  0.020  1.506
 D2K  CAO  CBA   single    1.509  0.020  1.509
 D2K  CAO  CBB   single    1.509  0.020  1.509
 D2K  OAS  CBC   single    1.350  0.020  1.350
 D2K  OAT  CAV   single    1.326  0.020  1.326
 D2K  OAU  CAX   single    1.353  0.020  1.353
 D2K  CAZ  CBA   aromatic  1.388  0.020  1.388
 D2K  CBB  CBC   aromatic  1.405  0.020  1.405
 D2K  CAA  HAA   single    0.970  0.020  1.090
 D2K  CAA  HAAA  single    0.970  0.020  1.090
 D2K  CAA  HAAB  single    0.970  0.020  1.090
 D2K  CAB  HAB   single    0.970  0.020  1.090
 D2K  CAB  HABA  single    0.970  0.020  1.090
 D2K  CAB  HABB  single    0.970  0.020  1.090
 D2K  CAC  HAC   single    0.970  0.020  1.090
 D2K  CAC  HACA  single    0.970  0.020  1.090
 D2K  CAC  HACB  single    0.970  0.020  1.090
 D2K  NAD  HNAD  single    0.860  0.020  1.020
 D2K  NAD  HNAA  single    0.860  0.020  1.020
 D2K  NAE  HNAE  single    0.890  0.020  1.040
 D2K  NAE  HNAB  single    0.890  0.020  1.040
 D2K  CAG  HAG   single    0.930  0.020  1.080
 D2K  CAH  HAH   single    0.930  0.020  1.080
 D2K  CAI  HAI   single    0.930  0.020  1.080
 D2K  CAJ  HAJ   single    0.930  0.020  1.080
 D2K  CAK  HAK   single    0.970  0.020  1.090
 D2K  CAK  HAKA  single    0.970  0.020  1.090
 D2K  CAL  HAL   single    0.970  0.020  1.090
 D2K  CAL  HALA  single    0.970  0.020  1.090
 D2K  CAM  HAM   single    0.970  0.020  1.090
 D2K  CAM  HAMA  single    0.970  0.020  1.090
 D2K  CAN  HAN   single    0.970  0.020  1.090
 D2K  CAN  HANA  single    0.970  0.020  1.090
 D2K  CAO  HAO   single    0.970  0.020  1.090
 D2K  CAO  HAOA  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
 D2K  C6    N1   C2    118.27  3.000
 D2K  NAD   C2   N3    118.10  3.000
 D2K  NAD   C2   N1    115.62  3.000
 D2K  N3    C2   N1    126.26  3.000
 D2K  C4    N3   C2    116.43  3.000
 D2K  NAP   C4   C5    121.38  3.000
 D2K  NAP   C4   N3    115.49  3.000
 D2K  C5    C4   N3    123.11  3.000
 D2K  CAZ   C5   C6    126.96  3.000
 D2K  CAZ   C5   C4    119.16  3.000
 D2K  C6    C5   C4    113.88  3.000
 D2K  NAE   C6   C5    122.94  3.000
 D2K  NAE   C6   N1    115.73  3.000
 D2K  C5    C6   N1    121.33  3.000
 D2K  HAAB  CAA  HAAA  107.82  3.000
 D2K  HAAB  CAA  HAA   107.73  3.000
 D2K  HAAA  CAA  HAA   108.69  3.000
 D2K  HAAB  CAA  CAK   109.12  3.000
 D2K  HAAA  CAA  CAK   111.70  3.000
 D2K  HAA   CAA  CAK   111.63  3.000
 D2K  HNAA  NAD  HNAD  118.87  3.000
 D2K  HNAA  NAD  C2    120.40  3.000
 D2K  HNAD  NAD  C2    120.54  3.000
 D2K  HNAB  NAE  HNAE  115.64  3.000
 D2K  HNAB  NAE  C6    116.49  3.000
 D2K  HNAE  NAE  C6    121.72  3.000
 D2K  HAG   CAG  CAX   121.90  3.000
 D2K  HAG   CAG  CAH   118.19  3.000
 D2K  CAX   CAG  CAH   119.91  3.000
 D2K  HAH   CAH  CBC   121.21  3.000
 D2K  HAH   CAH  CAG   117.87  3.000
 D2K  CBC   CAH  CAG   120.91  3.000
 D2K  HAI   CAI  CBA   118.33  3.000
 D2K  HAI   CAI  NAP   115.91  3.000
 D2K  CBA   CAI  NAP   125.73  3.000
 D2K  HAJ   CAJ  CBB   119.22  3.000
 D2K  HAJ   CAJ  CAX   118.87  3.000
 D2K  CBB   CAJ  CAX   121.90  3.000
 D2K  HAKA  CAK  HAK   107.89  3.000
 D2K  HAKA  CAK  OAT   109.59  3.000
 D2K  HAK   CAK  OAT   109.70  3.000
 D2K  HAKA  CAK  CAA   110.95  3.000
 D2K  HAK   CAK  CAA   110.89  3.000
 D2K  OAT   CAK  CAA   107.83  3.000
 D2K  HALA  CAL  HAL   107.31  3.000
 D2K  HALA  CAL  CAN   110.03  3.000
 D2K  HAL   CAL  CAN   110.11  3.000
 D2K  HALA  CAL  CAM   109.32  3.000
 D2K  HAL   CAL  CAM   109.47  3.000
 D2K  CAN   CAL  CAM   110.54  3.000
 D2K  HAMA  CAM  HAM   107.32  3.000
 D2K  HAMA  CAM  OAU   110.40  3.000
 D2K  HAM   CAM  OAU   110.70  3.000
 D2K  HAMA  CAM  CAL   110.35  3.000
 D2K  HAM   CAM  CAL   110.26  3.000
 D2K  OAU   CAM  CAL   107.83  3.000
 D2K  HANA  CAN  HAN   105.55  3.000
 D2K  HANA  CAN  CAV   108.03  3.000
 D2K  HAN   CAN  CAV   108.35  3.000
 D2K  HANA  CAN  CAL   110.86  3.000
 D2K  HAN   CAN  CAL   110.71  3.000
 D2K  CAV   CAN  CAL   113.03  3.000
 D2K  CAI   NAP  C4    117.95  3.000
 D2K  CBC   OAS  CAB   118.63  3.000
 D2K  CAV   OAT  CAK   118.01  3.000
 D2K  OAT   CAV  CAN   111.44  3.000
 D2K  OAT   CAV  OAF   123.54  3.000
 D2K  CAN   CAV  OAF   125.01  3.000
 D2K  OAU   CAX  CAJ   116.15  3.000
 D2K  OAU   CAX  CAG   124.99  3.000
 D2K  CAJ   CAX  CAG   118.86  3.000
 D2K  CBA   CAZ  CAC   119.59  3.000
 D2K  CBA   CAZ  C5    117.70  3.000
 D2K  CAC   CAZ  C5    122.64  3.000
 D2K  CAZ   CBA  CAO   123.70  3.000
 D2K  CAZ   CBA  CAI   117.70  3.000
 D2K  CAO   CBA  CAI   118.60  3.000
 D2K  CBC   CBB  CAO   120.47  3.000
 D2K  CBC   CBB  CAJ   118.81  3.000
 D2K  CAO   CBB  CAJ   120.72  3.000
 D2K  CBB   CBC  OAS   116.03  3.000
 D2K  CBB   CBC  CAH   119.58  3.000
 D2K  OAS   CBC  CAH   124.38  3.000
 D2K  HACB  CAC  HACA  106.71  3.000
 D2K  HACB  CAC  HAC   108.45  3.000
 D2K  HACA  CAC  HAC   106.35  3.000
 D2K  HACB  CAC  CAZ   111.83  3.000
 D2K  HACA  CAC  CAZ   110.89  3.000
 D2K  HAC   CAC  CAZ   112.30  3.000
 D2K  HAOA  CAO  HAO   105.59  3.000
 D2K  HAOA  CAO  CBB   108.77  3.000
 D2K  HAO   CAO  CBB   109.66  3.000
 D2K  HAOA  CAO  CBA   110.73  3.000
 D2K  HAO   CAO  CBA   108.33  3.000
 D2K  CBB   CAO  CBA   113.46  3.000
 D2K  CAX   OAU  CAM   118.55  3.000
 D2K  HABB  CAB  HABA  108.77  3.000
 D2K  HABB  CAB  HAB   108.74  3.000
 D2K  HABA  CAB  HAB   108.62  3.000
 D2K  HABB  CAB  OAS   106.58  3.000
 D2K  HABA  CAB  OAS   111.94  3.000
 D2K  HAB   CAB  OAS   112.09  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
 D2K  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 D2K  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 D2K  CONST_03  CAZ   C5   C6   N1    180.00   0.0  0
 D2K  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 D2K  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 D2K  CONST_06  NAP   C4   N3   C2    180.00   0.0  0
 D2K  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 D2K  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 D2K  CONST_09  CAZ   C5   C4   N3    180.00   0.0  0
 D2K  CONST_10  CAI   NAP  C4   N3    180.00   0.0  0
 D2K  CONST_11  CBA   CAZ  C5   C4      0.00   0.0  0
 D2K  CONST_12  CBA   CAI  NAP  C4      0.00   0.0  0
 D2K  CONST_13  CAI   NAP  C4   C5      0.00   0.0  0
 D2K  CONST_14  CAI   CBA  CAZ  C5      0.00   0.0  0
 D2K  CONST_15  NAP   C4   C5   C6    180.00   0.0  0
 D2K  CONST_16  CBA   CAZ  C5   C6    180.00   0.0  0
 D2K  CONST_17  CBB   CBC  CAH  CAG     0.00   0.0  0
 D2K  CONST_18  CBB   CAJ  CAX  CAG     0.00   0.0  0
 D2K  CONST_19  CAJ   CAX  CAG  CAH     0.00   0.0  0
 D2K  CONST_20  CAJ   CBB  CBC  CAH     0.00   0.0  0
 D2K  CONST_21  CAZ   C5   C4   NAP     0.00   0.0  0
 D2K  CONST_22  CAZ   CBA  CAI  NAP     0.00   0.0  0
 D2K  CONST_23  CBC   CAH  CAG  CAX     0.00   0.0  0
 D2K  CONST_24  CBC   CBB  CAJ  CAX     0.00   0.0  0
 D2K  CONST_25  NAE   C6   N1   C2    180.00   0.0  0
 D2K  CONST_26  NAD   C2   N3   C4    180.00   0.0  0
 D2K  CONST_27  NAE   C6   C5   C4    180.00   0.0  0
 D2K  CONST_28  CAC   CAZ  C5   C4    180.00   0.0  0
 D2K  CONST_29  CAO   CBA  CAZ  C5    180.00   0.0  0
 D2K  CONST_30  NAD   C2   N1   C6    180.00   0.0  0
 D2K  CONST_31  CAC   CAZ  C5   C6      0.00   0.0  0
 D2K  CONST_32  CAI   CBA  CAZ  CAC   180.00   0.0  0
 D2K  CONST_33  CAZ   C5   C6   NAE     0.00   0.0  0
 D2K  CONST_34  OAS   CBC  CAH  CAG   180.00   0.0  0
 D2K  CONST_35  OAU   CAX  CAG  CAH   180.00   0.0  0
 D2K  CONST_36  CAO   CBB  CBC  CAH   180.00   0.0  0
 D2K  CONST_37  OAS   CBC  CBB  CAJ   180.00   0.0  0
 D2K  CONST_38  NAP   CAI  CBA  CAO   180.00   0.0  0
 D2K  CONST_39  CAX   CAJ  CBB  CAO   180.00   0.0  0
 D2K  CONST_40  CBB   CAJ  CAX  OAU   180.00   0.0  0
 D2K  CONST_41  HAI   CAI  NAP  C4    180.00   0.0  0
 D2K  CONST_42  HAJ   CAJ  CAX  CAG   180.00   0.0  0
 D2K  CONST_43  HAG   CAG  CAX  CAJ   180.00   0.0  0
 D2K  CONST_44  HAH   CAH  CAG  CAX   180.00   0.0  0
 D2K  CONST_45  HNAD  NAD  C2   N1      0.00   0.0  0
 D2K  CONST_46  HNAA  NAD  C2   N1    180.00   0.0  0
 D2K  CONST_48  HNAB  NAE  C6   N1      0.00   0.0  0
 D2K  Var_01    CBB   CAO  CBA  CAI  -112.83  30.0  1
 D2K  Var_02    CBA   CAO  CBB  CAJ  -117.69  30.0  2
 D2K  Var_03    CAH   CBC  OAS  CAB     3.45  30.0  2
 D2K  Var_04    HAC   CAC  CAZ  C5     86.59  30.0  2
 D2K  Var_05    HAM   CAM  OAU  CAX    60.03  30.0  1
 D2K  Var_06    HAB   CAB  OAS  CBC   -62.42  30.0  3
 D2K  Var_07    CAL   CAN  CAV  OAF    -0.82  30.0  1
 D2K  Var_08    CAN   CAV  OAT  CAK   179.42  30.0  3
 D2K  Var_09    CAV   CAN  CAL  CAM   179.22  30.0  3
 D2K  Var_10    OAU   CAM  CAL  CAN   177.96  30.0  3
 D2K  Var_11    HAA   CAA  CAK  OAT   -60.83  30.0  3
 D2K  Var_12    HAK   CAK  OAT  CAV    58.60  30.0  1

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
 D2K  plan-1  CAG   0.020
 D2K  plan-1  CAH   0.020
 D2K  plan-1  CAJ   0.020
 D2K  plan-1  OAS   0.020
 D2K  plan-1  CAX   0.020
 D2K  plan-1  CBB   0.020
 D2K  plan-1  CBC   0.020
 D2K  plan-1  HAG   0.020
 D2K  plan-1  HAH   0.020
 D2K  plan-1  HAJ   0.020
 D2K  plan-1  CAO   0.020
 D2K  plan-1  OAU   0.020
 D2K  plan-2  N1    0.020
 D2K  plan-2  C2    0.020
 D2K  plan-2  N3    0.020
 D2K  plan-2  C4    0.020
 D2K  plan-2  C5    0.020
 D2K  plan-2  C6    0.020
 D2K  plan-2  NAD   0.020
 D2K  plan-2  NAE   0.020
 D2K  plan-2  CAI   0.020
 D2K  plan-2  NAP   0.020
 D2K  plan-2  CAZ   0.020
 D2K  plan-2  CBA   0.020
 D2K  plan-2  HAI   0.020
 D2K  plan-2  CAC   0.020
 D2K  plan-2  CAO   0.020
 D2K  plan-3  C2    0.020
 D2K  plan-3  NAD   0.020
 D2K  plan-3  HNAD  0.020
 D2K  plan-3  HNAA  0.020
 D2K  plan-4  C6    0.020
 D2K  plan-4  NAE   0.020
 D2K  plan-4  HNAE  0.020
 D2K  plan-4  HNAB  0.020
 D2K  plan-5  OAF   0.020
 D2K  plan-5  CAN   0.020
 D2K  plan-5  OAT   0.020
 D2K  plan-5  CAV   0.020

