# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:01:14 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
#
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
 PD5  PD5  1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea  ligand  53  33  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PD5
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
 PD5  C4    C  CR56  0   0.579   6.4439   0.6889  -0.1138
 PD5  C5    C  CR56  0  -0.265   5.1252   1.0999   0.1072
 PD5  C6    C  CR6   0   0.431   4.9698   2.4514   0.4965
 PD5  N1    N  N     0  -0.478   6.0510   3.2341   0.5396
 PD5  N3    N  N     0  -0.465   7.5328   1.4626  -0.0566
 PD5  CAA   C  CH3   0  -0.649   7.6247  -2.5860   0.4242
 PD5  CAB   C  CH3   0  -0.649   7.3850  -2.1237  -2.0504
 PD5  NBF   N  NR5   0  -0.361   6.4006  -0.6282  -0.3785
 PD5  NAS   N  N     0  -0.275   5.1441  -1.0895  -0.3530
 PD5  C2    C  CR16  0   0.053   7.2413   2.7070   0.2573
 PD5  NAC   N  NH2   0  -0.816   3.7967   2.9971   0.8252
 PD5  CBB   C  CR5   0   0.266   4.3508  -0.0812  -0.0707
 PD5  CAZ   C  CR6   0   0.029   2.9030  -0.2824   0.0206
 PD5  CAO   C  CR16  0  -0.342   2.0050   0.6361  -0.5187
 PD5  CAM   C  CR16  0  -0.283   0.6336   0.4461  -0.4466
 PD5  CAN   C  CR16  0  -0.276   2.3827  -1.4302   0.6178
 PD5  CAL   C  CR16  0  -0.331   1.0186  -1.6291   0.6992
 PD5  CAX   C  CR6   0   0.369   0.1229  -0.6919   0.1776
 PD5  NAT   N  NH1   0  -0.788  -1.2368  -0.9844   0.2765
 PD5  CAV   C  C     0   0.733  -2.2723  -0.0883   0.2862
 PD5  OAD   O  O     0  -0.488  -2.1279   1.1161   0.1998
 PD5  NAU   N  NH1   0  -0.794  -3.4896  -0.7070   0.4087
 PD5  CAY   C  CR6   0   0.409  -4.7427  -0.0983   0.4440
 PD5  CAP   C  CR16  0  -0.385  -5.8369  -0.8852   0.0812
 PD5  CAJ   C  CR16  0  -0.296  -4.9625   1.2167   0.8568
 PD5  CAH   C  CR16  0  -0.236  -6.2543   1.7189   0.8901
 PD5  CAK   C  CR16  0  -0.297  -7.3438   0.9423   0.5305
 PD5  CBA   C  CR6   0  -0.181  -7.1218  -0.3684   0.1269
 PD5  CBG   C  CT    0   1.053  -8.2828  -1.2496  -0.2149
 PD5  FAF   F  F     0  -0.314  -8.7604  -1.8782   0.8708
 PD5  FAG   F  F     0  -0.307  -9.3032  -0.5606  -0.7379
 PD5  FAE   F  F     0  -0.306  -7.9595  -2.2015  -1.0977
 PD5  HAA   H  HCH3  0   0.232   6.7559  -3.2440   0.4138
 PD5  HAAA  H  HCH3  0   0.238   8.5124  -3.1956   0.2576
 PD5  HAAB  H  HCH3  0   0.240   7.7059  -2.1363   1.4138
 PD5  HBE   H  HCH1  0   0.264   8.4005  -0.8848  -0.6260
 PD5  HAB   H  HCH3  0   0.232   6.5063  -2.7656  -2.1204
 PD5  HABA  H  HCH3  0   0.240   7.3096  -1.3478  -2.8122
 PD5  HABB  H  HCH3  0   0.238   8.2629  -2.7302  -2.2719
 PD5  H2    H  HCR6  0   0.254   8.0769   3.3975   0.3067
 PD5  HNAC  H  HNH2  0   0.414   2.9752   2.4354   0.9653
 PD5  HNAA  H  HNH2  0   0.405   3.7826   3.9336   1.1938
 PD5  HAO   H  HCR6  0   0.274   2.3724   1.5113  -1.0415
 PD5  HAM   H  HCR6  0   0.277  -0.0179   1.1770  -0.8979
 PD5  HAN   H  HCR6  0   0.257   3.0498  -2.1692   1.0427
 PD5  HAL   H  HCR6  0   0.274   0.6409  -2.5228   1.1817
 PD5  HNAT  H  HNH1  0   0.415  -1.4474  -1.9415   0.5146
 PD5  HNAU  H  HNH1  0   0.417  -3.5095  -1.7108   0.3086
 PD5  HAP   H  HCR6  0   0.285  -5.6661  -1.9059  -0.2394
 PD5  HAJ   H  HCR6  0   0.283  -4.1442   1.8493   1.1587
 PD5  HAH   H  HCR6  0   0.271  -6.4115   2.7394   1.2124
 PD5  HAK   H  HCR6  0   0.272  -8.3404   1.3596   0.5720
 PD5  CBE   C  CH1   0  -0.120   7.5155  -1.5220  -0.6588

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
 PD5  NBF  C4    aromatic  1.344  0.020  1.344
 PD5  N3   C4    aromatic  1.337  0.020  1.337
 PD5  C4   C5    aromatic  1.399  0.020  1.399
 PD5  CBB  C5    aromatic  1.424  0.020  1.424
 PD5  C5   C6    aromatic  1.415  0.020  1.415
 PD5  N1   C6    aromatic  1.335  0.020  1.335
 PD5  C6   NAC   single    1.335  0.020  1.335
 PD5  C2   N1    aromatic  1.332  0.020  1.332
 PD5  N3   C2    aromatic  1.316  0.020  1.316
 PD5  CBE  CAA   single    1.522  0.020  1.522
 PD5  CAA  HAA   single    0.970  0.020  1.090
 PD5  CAA  HAAA  single    0.970  0.020  1.090
 PD5  CAA  HAAB  single    0.970  0.020  1.090
 PD5  CAB  CBE   single    1.522  0.020  1.522
 PD5  CBE  NBF   single    1.456  0.020  1.456
 PD5  CBE  HBE   single    0.970  0.020  1.090
 PD5  CAB  HAB   single    0.970  0.020  1.090
 PD5  CAB  HABA  single    0.970  0.020  1.090
 PD5  CAB  HABB  single    0.970  0.020  1.090
 PD5  NBF  NAS   aromatic  1.339  0.020  1.339
 PD5  NAS  CBB   aromatic  1.314  0.020  1.314
 PD5  C2   H2    single    0.930  0.020  1.080
 PD5  NAC  HNAC  single    0.860  0.020  1.020
 PD5  NAC  HNAA  single    0.860  0.020  1.020
 PD5  CBB  CAZ   single    1.465  0.020  1.465
 PD5  CAN  CAZ   aromatic  1.395  0.020  1.395
 PD5  CAZ  CAO   aromatic  1.393  0.020  1.393
 PD5  CAO  CAM   aromatic  1.386  0.020  1.386
 PD5  CAO  HAO   single    0.930  0.020  1.080
 PD5  CAX  CAM   aromatic  1.395  0.020  1.395
 PD5  CAM  HAM   single    0.930  0.020  1.080
 PD5  CAN  CAL   aromatic  1.381  0.020  1.381
 PD5  CAN  HAN   single    0.930  0.020  1.080
 PD5  CAL  CAX   aromatic  1.397  0.020  1.397
 PD5  CAL  HAL   single    0.930  0.020  1.080
 PD5  CAX  NAT   single    1.394  0.020  1.394
 PD5  CAV  NAT   single    1.369  0.020  1.369
 PD5  NAT  HNAT  single    0.860  0.020  1.020
 PD5  OAD  CAV   double    1.216  0.020  1.216
 PD5  CAV  NAU   single    1.371  0.020  1.371
 PD5  CAY  NAU   single    1.394  0.020  1.394
 PD5  NAU  HNAU  single    0.860  0.020  1.020
 PD5  CAP  CAY   aromatic  1.396  0.020  1.396
 PD5  CAY  CAJ   aromatic  1.396  0.020  1.396
 PD5  CBA  CAP   aromatic  1.386  0.020  1.386
 PD5  CAP  HAP   single    0.930  0.020  1.080
 PD5  CAH  CAJ   aromatic  1.386  0.020  1.386
 PD5  CAJ  HAJ   single    0.930  0.020  1.080
 PD5  CAK  CAH   aromatic  1.385  0.020  1.385
 PD5  CAH  HAH   single    0.930  0.020  1.080
 PD5  CBA  CAK   aromatic  1.389  0.020  1.389
 PD5  CAK  HAK   single    0.930  0.020  1.080
 PD5  CBG  CBA   single    1.497  0.020  1.497
 PD5  FAG  CBG   single    1.338  0.020  1.338
 PD5  FAE  CBG   single    1.338  0.020  1.338
 PD5  CBG  FAF   single    1.342  0.020  1.342

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
 PD5  NBF   C4   N3    126.99  3.000
 PD5  N3    C4   C5    126.23  3.000
 PD5  NBF   C4   C5    106.78  3.000
 PD5  CBB   C5   C6    140.10  3.000
 PD5  C6    C5   C4    115.32  3.000
 PD5  CBB   C5   C4    104.44  3.000
 PD5  NAC   C6   N1    117.64  3.000
 PD5  NAC   C6   C5    123.69  3.000
 PD5  N1    C6   C5    118.67  3.000
 PD5  C2    N1   C6    119.00  3.000
 PD5  C2    N3   C4    112.15  3.000
 PD5  HAAB  CAA  HAAA  107.99  3.000
 PD5  HAAB  CAA  HAA   108.49  3.000
 PD5  HAAA  CAA  HAA   108.07  3.000
 PD5  HAAB  CAA  CBE   111.28  3.000
 PD5  HAAA  CAA  CBE   109.92  3.000
 PD5  HAA   CAA  CBE   110.98  3.000
 PD5  HABB  CAB  HABA  108.06  3.000
 PD5  HABB  CAB  HAB   107.97  3.000
 PD5  HABA  CAB  HAB   108.57  3.000
 PD5  HABB  CAB  CBE   109.68  3.000
 PD5  HABA  CAB  CBE   111.32  3.000
 PD5  HAB   CAB  CBE   111.13  3.000
 PD5  NAS   NBF  CBE   120.72  3.000
 PD5  NAS   NBF  C4    111.35  3.000
 PD5  CBE   NBF  C4    127.93  3.000
 PD5  CBB   NAS  NBF   107.84  3.000
 PD5  H2    C2   N3    116.24  3.000
 PD5  H2    C2   N1    115.26  3.000
 PD5  N3    C2   N1    128.50  3.000
 PD5  HNAA  NAC  HNAC  117.23  3.000
 PD5  HNAA  NAC  C6    118.87  3.000
 PD5  HNAC  NAC  C6    121.61  3.000
 PD5  CAZ   CBB  NAS   120.33  3.000
 PD5  CAZ   CBB  C5    130.09  3.000
 PD5  NAS   CBB  C5    109.59  3.000
 PD5  CAN   CAZ  CAO   117.90  3.000
 PD5  CAO   CAZ  CBB   121.50  3.000
 PD5  CAN   CAZ  CBB   120.57  3.000
 PD5  HAO   CAO  CAM   118.11  3.000
 PD5  HAO   CAO  CAZ   120.05  3.000
 PD5  CAM   CAO  CAZ   121.81  3.000
 PD5  HAM   CAM  CAX   121.28  3.000
 PD5  HAM   CAM  CAO   118.89  3.000
 PD5  CAX   CAM  CAO   119.82  3.000
 PD5  HAN   CAN  CAL   119.17  3.000
 PD5  HAN   CAN  CAZ   120.00  3.000
 PD5  CAL   CAN  CAZ   120.82  3.000
 PD5  HAL   CAL  CAX   119.73  3.000
 PD5  HAL   CAL  CAN   119.30  3.000
 PD5  CAX   CAL  CAN   120.97  3.000
 PD5  NAT   CAX  CAL   117.25  3.000
 PD5  NAT   CAX  CAM   124.05  3.000
 PD5  CAL   CAX  CAM   118.66  3.000
 PD5  HNAT  NAT  CAV   117.48  3.000
 PD5  HNAT  NAT  CAX   114.80  3.000
 PD5  CAV   NAT  CAX   126.91  3.000
 PD5  NAU   CAV  OAD   123.96  3.000
 PD5  NAU   CAV  NAT   112.13  3.000
 PD5  OAD   CAV  NAT   123.90  3.000
 PD5  HNAU  NAU  CAY   114.79  3.000
 PD5  HNAU  NAU  CAV   117.23  3.000
 PD5  CAY   NAU  CAV   127.13  3.000
 PD5  CAJ   CAY  CAP   118.99  3.000
 PD5  CAJ   CAY  NAU   124.10  3.000
 PD5  CAP   CAY  NAU   116.88  3.000
 PD5  HAP   CAP  CBA   120.49  3.000
 PD5  HAP   CAP  CAY   118.98  3.000
 PD5  CBA   CAP  CAY   120.53  3.000
 PD5  HAJ   CAJ  CAH   119.23  3.000
 PD5  HAJ   CAJ  CAY   121.09  3.000
 PD5  CAH   CAJ  CAY   119.68  3.000
 PD5  HAH   CAH  CAK   119.47  3.000
 PD5  HAH   CAH  CAJ   118.96  3.000
 PD5  CAK   CAH  CAJ   121.57  3.000
 PD5  HAK   CAK  CBA   121.51  3.000
 PD5  HAK   CAK  CAH   119.90  3.000
 PD5  CBA   CAK  CAH   118.59  3.000
 PD5  CBG   CBA  CAK   119.85  3.000
 PD5  CBG   CBA  CAP   119.47  3.000
 PD5  CAK   CBA  CAP   120.64  3.000
 PD5  FAE   CBG  FAG   107.03  3.000
 PD5  FAE   CBG  FAF   106.65  3.000
 PD5  FAG   CBG  FAF   106.62  3.000
 PD5  FAF   CBG  CBA   111.52  3.000
 PD5  FAE   CBG  CBA   112.46  3.000
 PD5  FAG   CBG  CBA   112.19  3.000
 PD5  HBE   CBE  NBF   104.88  3.000
 PD5  HBE   CBE  CAB   109.15  3.000
 PD5  NBF   CBE  CAB   110.67  3.000
 PD5  HBE   CBE  CAA   109.19  3.000
 PD5  NBF   CBE  CAA   110.31  3.000
 PD5  CAB   CBE  CAA   112.36  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
 PD5  CONST_01  CBB   NAS  NBF  C4      0.00   0.0  0
 PD5  CONST_02  N1    C2   N3   C4      0.00   0.0  0
 PD5  CONST_03  NAS   CBB  C5   C4      0.00   0.0  0
 PD5  CONST_04  CAZ   CBB  C5   C4    180.00   0.0  0
 PD5  CONST_05  N1    C6   C5   C4      0.00   0.0  0
 PD5  CONST_06  NAS   NBF  C4   C5      0.00   0.0  0
 PD5  CONST_07  C2    N3   C4   C5      0.00   0.0  0
 PD5  CONST_08  NBF   NAS  CBB  C5      0.00   0.0  0
 PD5  CONST_11  C2    N1   C6   C5      0.00   0.0  0
 PD5  CONST_12  NBF   C4   C5   C6    180.00   0.0  0
 PD5  CONST_13  N3    C4   C5   C6      0.00   0.0  0
 PD5  CONST_14  NAS   CBB  C5   C6    180.00   0.0  0
 PD5  CONST_15  CAZ   CBB  C5   C6      0.00   0.0  0
 PD5  CONST_16  N3    C2   N1   C6      0.00   0.0  0
 PD5  CONST_17  CBB   C5   C6   N1    180.00   0.0  0
 PD5  CONST_18  NAS   NBF  C4   N3    180.00   0.0  0
 PD5  CONST_19  CBB   C5   C4   N3    180.00   0.0  0
 PD5  CONST_20  C2    N3   C4   NBF   180.00   0.0  0
 PD5  CONST_21  CBB   C5   C4   NBF     0.00   0.0  0
 PD5  CONST_22  CAZ   CBB  NAS  NBF   180.00   0.0  0
 PD5  CONST_25  CAL   CAN  CAZ  CBB   180.00   0.0  0
 PD5  CONST_26  CAM   CAO  CAZ  CBB   180.00   0.0  0
 PD5  CONST_27  CAX   CAL  CAN  CAZ     0.00   0.0  0
 PD5  CONST_28  CAX   CAM  CAO  CAZ     0.00   0.0  0
 PD5  CONST_29  CAL   CAN  CAZ  CAO     0.00   0.0  0
 PD5  CONST_30  CAL   CAX  CAM  CAO     0.00   0.0  0
 PD5  CONST_31  CAN   CAZ  CAO  CAM     0.00   0.0  0
 PD5  CONST_32  CAN   CAL  CAX  CAM     0.00   0.0  0
 PD5  CONST_33  CAK   CBA  CAP  CAY     0.00   0.0  0
 PD5  CONST_34  CAK   CAH  CAJ  CAY     0.00   0.0  0
 PD5  CONST_35  CAH   CAJ  CAY  CAP     0.00   0.0  0
 PD5  CONST_36  CAH   CAK  CBA  CAP     0.00   0.0  0
 PD5  CONST_37  CBA   CAP  CAY  CAJ     0.00   0.0  0
 PD5  CONST_38  CBA   CAK  CAH  CAJ     0.00   0.0  0
 PD5  CONST_39  NAC   C6   C5   C4    180.00   0.0  0
 PD5  CONST_40  CBE   NBF  C4   C5    180.00   0.0  0
 PD5  CONST_41  CBE   NBF  C4   N3      0.00   0.0  0
 PD5  CONST_42  CBB   NAS  NBF  CBE   180.00   0.0  0
 PD5  CONST_43  NAC   C6   N1   C2    180.00   0.0  0
 PD5  CONST_44  CBB   C5   C6   NAC     0.00   0.0  0
 PD5  CONST_45  NAT   CAX  CAM  CAO   180.00   0.0  0
 PD5  CONST_46  NAT   CAX  CAL  CAN   180.00   0.0  0
 PD5  CONST_47  CBA   CAP  CAY  NAU   180.00   0.0  0
 PD5  CONST_48  CAH   CAJ  CAY  NAU   180.00   0.0  0
 PD5  CONST_49  CBG   CBA  CAP  CAY   180.00   0.0  0
 PD5  CONST_50  CBG   CBA  CAK  CAH   180.00   0.0  0
 PD5  CONST_51  H2    C2   N3   C4    180.00   0.0  0
 PD5  CONST_52  HAN   CAN  CAZ  CBB     0.00   0.0  0
 PD5  CONST_53  HAO   CAO  CAZ  CBB     0.00   0.0  0
 PD5  CONST_54  HAL   CAL  CAN  CAZ   180.00   0.0  0
 PD5  CONST_55  HAM   CAM  CAO  CAZ   180.00   0.0  0
 PD5  CONST_56  HAH   CAH  CAJ  CAY   180.00   0.0  0
 PD5  CONST_57  HAJ   CAJ  CAY  CAP   180.00   0.0  0
 PD5  CONST_58  HAK   CAK  CBA  CAP   180.00   0.0  0
 PD5  CONST_59  HAP   CAP  CAY  CAJ   180.00   0.0  0
 PD5  CONST_64  HNAC  NAC  C6   C5      0.00   0.0  0
 PD5  CONST_65  HNAA  NAC  C6   C5    180.00   0.0  0
 PD5  CONST_67  HNAU  NAU  CAY  CAP     0.00   0.0  0
 PD5  CONST_68  OAD   CAV  NAT  CAX     0.00   0.0  0
 PD5  CONST_69  CAY   NAU  CAV  OAD     0.00   0.0  0
 PD5  CONST_70  NAU   CAV  NAT  CAX   180.00   0.0  0
 PD5  CONST_71  CAY   NAU  CAV  NAT   180.00   0.0  0
 PD5  Var_01    CAA   CBE  NBF  C4    116.42  30.0  2
 PD5  Var_02    FAG   CBG  CBA  CAP  -150.37  30.0  3
 PD5  Var_03    HAA   CAA  CBE  NBF    65.57  30.0  3
 PD5  Var_04    HAB   CAB  CBE  NBF   -64.87  30.0  3

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
 PD5  plan-1  CBB   0.020
 PD5  plan-1  CAZ   0.020
 PD5  plan-1  CAO   0.020
 PD5  plan-1  CAM   0.020
 PD5  plan-1  CAN   0.020
 PD5  plan-1  CAL   0.020
 PD5  plan-1  CAX   0.020
 PD5  plan-1  NAT   0.020
 PD5  plan-1  HAO   0.020
 PD5  plan-1  HAM   0.020
 PD5  plan-1  HAN   0.020
 PD5  plan-1  HAL   0.020
 PD5  plan-2  NAU   0.020
 PD5  plan-2  CAY   0.020
 PD5  plan-2  CAP   0.020
 PD5  plan-2  CAJ   0.020
 PD5  plan-2  CAH   0.020
 PD5  plan-2  CAK   0.020
 PD5  plan-2  CBA   0.020
 PD5  plan-2  CBG   0.020
 PD5  plan-2  HAP   0.020
 PD5  plan-2  HAJ   0.020
 PD5  plan-2  HAH   0.020
 PD5  plan-2  HAK   0.020
 PD5  plan-3  C4    0.020
 PD5  plan-3  C5    0.020
 PD5  plan-3  C6    0.020
 PD5  plan-3  N1    0.020
 PD5  plan-3  N3    0.020
 PD5  plan-3  NBF   0.020
 PD5  plan-3  NAS   0.020
 PD5  plan-3  C2    0.020
 PD5  plan-3  NAC   0.020
 PD5  plan-3  CBB   0.020
 PD5  plan-3  CAZ   0.020
 PD5  plan-3  H2    0.020
 PD5  plan-3  CBE   0.020
 PD5  plan-4  CAX   0.020
 PD5  plan-4  NAT   0.020
 PD5  plan-4  CAV   0.020
 PD5  plan-4  OAD   0.020
 PD5  plan-4  NAU   0.020
 PD5  plan-4  CAY   0.020
 PD5  plan-4  HNAT  0.020
 PD5  plan-4  HNAU  0.020
 PD5  plan-5  C6    0.020
 PD5  plan-5  NAC   0.020
 PD5  plan-5  HNAC  0.020
 PD5  plan-5  HNAA  0.020

