# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:27:36 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O
#
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
 3AI  3AI  N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine  peptide  70  32  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3AI
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
 3AI  O     O  O     0  -0.491   -0.1474  -0.2927   1.6180
 3AI  C1    C  C     0   0.553    0.0556  -0.4089   0.4179
 3AI  N1    N  NH1   0  -0.604   -2.2843  -0.0361  -0.0142
 3AI  CE    C  CH3   0  -0.763   -2.1911  -5.5870   0.9222
 3AI  CA1   C  CH1   0  -0.202   -1.0806  -0.5892  -0.5853
 3AI  CB1   C  CH2   0  -0.461   -1.1581  -2.0682  -1.0233
 3AI  CG1   C  CH2   0  -0.555   -1.5476  -3.0178   0.0984
 3AI  C     C  CH2   0  -0.262   -3.4846  -0.1738  -0.8131
 3AI  N     N  NH2   0  -0.778   -4.2516   2.1132  -0.1655
 3AI  CA    C  CH1   0  -0.103   -4.5963   0.7037  -0.2309
 3AI  CB    C  CH2   0  -0.527   -5.8927   0.5107  -1.0187
 3AI  CG    C  CR6   0   0.167   -7.0722   1.1880  -0.3815
 3AI  CZ    C  CR16  0  -0.276   -9.2451   2.4477   0.8640
 3AI  CD1   C  CR16  0  -0.314   -7.4837   2.4579  -0.7780
 3AI  CD2   C  CR16  0  -0.313   -7.7685   0.5596   0.6493
 3AI  CE1   C  CR16  0  -0.244   -8.5611   3.0836  -0.1642
 3AI  CE2   C  CR16  0  -0.240   -8.8445   1.1809   1.2693
 3AI  N2    N  NH1   0  -0.643    1.2852  -0.4211  -0.1176
 3AI  CA2   C  CH1   0  -0.196    2.4882  -0.3584   0.6770
 3AI  C2    C  C     0   0.566    3.6233   0.1112  -0.2193
 3AI  O1    O  O     0  -0.488    3.6782  -0.1911  -1.4027
 3AI  CB2   C  CH3   0  -0.649    2.8626  -1.7150   1.2789
 3AI  N3    N  NH1   0  -0.651    4.5761   0.8247   0.3911
 3AI  CA3   C  CH1   0  -0.132    5.7826   1.2094  -0.2960
 3AI  C3    C  C     0   0.537    6.5272  -0.0393  -0.7461
 3AI  O2    O  O     0  -0.432    6.5135  -1.0874  -0.1554
 3AI  CB3   C  CH1   0  -0.290    6.6470   2.1073   0.6149
 3AI  CG2   C  CH2   0  -0.417    7.7926   2.7629  -0.1623
 3AI  CG3   C  CH3   0  -0.670    7.1540   1.3888   1.8627
 3AI  CD3   C  CH3   0  -0.669    8.3839   3.9694   0.5550
 3AI  OXT   O  OH1   0  -0.585    7.2192   0.1751  -1.8556
 3AI  HN1   H  HNH1  0   0.347   -2.4370  -0.4134   0.9134
 3AI  HE    H  HCH3  0   0.261   -3.1261  -5.2060   1.3310
 3AI  HEA   H  HCH3  0   0.273   -2.3306  -6.6320   0.6517
 3AI  HEB   H  HCH3  0   0.261   -1.4120  -5.5244   1.6803
 3AI  HA1   H  HCH1  0   0.274   -0.8362  -0.0141  -1.4860
 3AI  HB1   H  HCH2  0   0.256   -1.8844  -2.1475  -1.8362
 3AI  HB1A  H  HCH2  0   0.252   -0.1978  -2.3692  -1.4504
 3AI  HG1   H  HCH2  0   0.257   -2.4998  -2.7210   0.5444
 3AI  HG1A  H  HCH2  0   0.265   -0.7972  -3.0303   0.8917
 3AI  H     H  HCH2  0   0.220   -3.2664   0.1525  -1.8364
 3AI  HA    H  HCH2  0   0.199   -3.8437  -1.2119  -0.8852
 3AI  HNA   H  HNH2  0   0.329   -4.1856   2.4814  -1.1089
 3AI  HAA   H  HCH1  0   0.223   -4.7759   0.3600   0.7968
 3AI  HB    H  HCH2  0   0.240   -5.7467   0.8836  -2.0381
 3AI  HBA   H  HCH2  0   0.247   -6.0903  -0.5605  -1.1075
 3AI  HZ    H  HCR6  0   0.251  -10.0851   2.9343   1.3428
 3AI  HD1   H  HCR6  0   0.240   -6.9575   2.9636  -1.5790
 3AI  HD2   H  HCR6  0   0.243   -7.4674  -0.4320   0.9689
 3AI  HE1   H  HCR6  0   0.251   -8.8655   4.0707  -0.4887
 3AI  HE2   H  HCR6  0   0.251   -9.3736   0.6720   2.0651
 3AI  HN2   H  HNH1  0   0.402    1.3945  -0.5452  -1.1135
 3AI  HA2   H  HCH1  0   0.277    2.3369   0.3626   1.4835
 3AI  HB2   H  HCH3  0   0.237    3.0323  -2.4521   0.4940
 3AI  HB2A  H  HCH3  0   0.240    3.7669  -1.6380   1.8825
 3AI  HB2B  H  HCH3  0   0.251    2.0592  -2.0726   1.9207
 3AI  HN3   H  HNH1  0   0.411    4.4680   1.0647   1.3637
 3AI  HA3   H  HCH1  0   0.292    5.5195   1.7929  -1.1832
 3AI  HB3   H  HCH1  0   0.255    5.9693   2.9091   0.9315
 3AI  HG2   H  HCH2  0   0.223    8.5823   2.0297  -0.3466
 3AI  HG2A  H  HCH2  0   0.232    7.4292   3.0799  -1.1433
 3AI  HG3   H  HCH3  0   0.246    7.6221   2.1000   2.5425
 3AI  HG3A  H  HCH3  0   0.234    6.3602   0.8938   2.4232
 3AI  HG3B  H  HCH3  0   0.229    7.9031   0.6350   1.6159
 3AI  HD3   H  HCH3  0   0.221    7.6282   4.7397   0.7183
 3AI  HD3A  H  HCH3  0   0.225    8.8062   3.7064   1.5251
 3AI  HD3B  H  HCH3  0   0.234    9.1845   4.4132  -0.0371
 3AI  H38   H  HOH1  0   0.482    7.7301  -0.6152  -2.0875
 3AI  HN    H  HNH2  0   0.341   -3.3160   2.1880   0.2182
 3AI  SD    S  S2    0  -0.039   -1.7195  -4.6938  -0.5744

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
 3AI  O    C1    double    1.223  0.020  1.223
 3AI  C1   N2    single    1.341  0.020  1.341
 3AI  C1   CA1   single    1.526  0.020  1.526
 3AI  N1   CA1   single    1.443  0.020  1.443
 3AI  N1   C     single    1.448  0.020  1.448
 3AI  N1   HN1   single    0.890  0.020  1.040
 3AI  O1   C2    double    1.223  0.020  1.223
 3AI  C2   N3    single    1.338  0.020  1.338
 3AI  C2   CA2   single    1.521  0.020  1.521
 3AI  N2   CA2   single    1.443  0.020  1.443
 3AI  N2   HN2   single    0.860  0.020  1.020
 3AI  O2   C3    double    1.203  0.020  1.203
 3AI  C3   CA3   single    1.522  0.020  1.522
 3AI  C3   OXT   single    1.325  0.020  1.325
 3AI  N3   CA3   single    1.441  0.020  1.441
 3AI  N3   HN3   single    0.860  0.020  1.020
 3AI  SD   CE    single    1.806  0.020  1.806
 3AI  SD   CG1   single    1.814  0.020  1.814
 3AI  CE   HE    single    0.970  0.020  1.090
 3AI  CE   HEA   single    0.970  0.020  1.090
 3AI  CE   HEB   single    0.970  0.020  1.090
 3AI  CA1  CB1   single    1.544  0.020  1.544
 3AI  CA1  HA1   single    0.970  0.020  1.090
 3AI  CA2  CB2   single    1.531  0.020  1.531
 3AI  CA2  HA2   single    0.970  0.020  1.090
 3AI  CA3  CB3   single    1.544  0.020  1.544
 3AI  CA3  HA3   single    0.970  0.020  1.090
 3AI  CB1  CG1   single    1.520  0.020  1.520
 3AI  CB1  HB1   single    0.970  0.020  1.090
 3AI  CB1  HB1A  single    0.970  0.020  1.090
 3AI  CB2  HB2   single    0.970  0.020  1.090
 3AI  CB2  HB2A  single    0.970  0.020  1.090
 3AI  CB2  HB2B  single    0.970  0.020  1.090
 3AI  CB3  CG2   single    1.532  0.020  1.532
 3AI  CB3  CG3   single    1.527  0.020  1.527
 3AI  CB3  HB3   single    0.970  0.020  1.090
 3AI  CD3  CG2   single    1.523  0.020  1.523
 3AI  CD3  HD3   single    0.970  0.020  1.090
 3AI  CD3  HD3A  single    0.970  0.020  1.090
 3AI  CD3  HD3B  single    0.970  0.020  1.090
 3AI  CG1  HG1   single    0.970  0.020  1.090
 3AI  CG1  HG1A  single    0.970  0.020  1.090
 3AI  CG2  HG2   single    0.970  0.020  1.090
 3AI  CG2  HG2A  single    0.970  0.020  1.090
 3AI  CG3  HG3   single    0.970  0.020  1.090
 3AI  CG3  HG3A  single    0.970  0.020  1.090
 3AI  CG3  HG3B  single    0.970  0.020  1.090
 3AI  C    CA    single    1.525  0.021  1.525
 3AI  C    H     single    0.970  0.020  1.090
 3AI  C    HA    single    0.970  0.020  1.090
 3AI  N    CA    single    1.458  0.019  1.458
 3AI  N    HN    single    0.890  0.020  1.040
 3AI  N    HNA   single    0.890  0.020  1.040
 3AI  CA   CB    single    1.521  0.033  1.521
 3AI  CA   HAA   single    0.970  0.020  1.090
 3AI  CB   CG    single    1.502  0.020  1.502
 3AI  CB   HB    single    0.970  0.020  1.090
 3AI  CB   HBA   single    0.970  0.020  1.090
 3AI  CG   CD1   aromatic  1.393  0.020  1.393
 3AI  CG   CD2   aromatic  1.394  0.020  1.394
 3AI  CZ   CE1   aromatic  1.389  0.020  1.389
 3AI  CZ   CE2   aromatic  1.389  0.020  1.389
 3AI  CZ   HZ    single    0.930  0.020  1.080
 3AI  CD1  CE1   aromatic  1.389  0.020  1.389
 3AI  CD1  HD1   single    0.930  0.020  1.080
 3AI  CD2  CE2   aromatic  1.389  0.020  1.389
 3AI  CD2  HD2   single    0.930  0.020  1.080
 3AI  CE1  HE1   single    0.930  0.020  1.080
 3AI  CE2  HE2   single    0.930  0.020  1.080
 3AI  OXT  H38   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
 3AI  N2    C1   CA1   114.77  3.000
 3AI  CA1   C1   O     122.19  3.000
 3AI  N2    C1   O     123.02  3.000
 3AI  HN1   N1   C     110.17  3.000
 3AI  HN1   N1   CA1   110.21  3.000
 3AI  C     N1   CA1   115.89  3.000
 3AI  HEB   CE   HEA   108.66  3.000
 3AI  HEB   CE   HE    109.44  3.000
 3AI  HEA   CE   HE    108.61  3.000
 3AI  HEB   CE   SD    111.21  3.000
 3AI  HEA   CE   SD    107.60  3.000
 3AI  HE    CE   SD    111.24  3.000
 3AI  HA1   CA1  CB1   106.29  3.000
 3AI  HA1   CA1  N1    108.07  3.000
 3AI  CB1   CA1  N1    115.95  3.000
 3AI  HA1   CA1  C1    108.19  3.000
 3AI  CB1   CA1  C1    109.68  3.000
 3AI  N1    CA1  C1    108.40  3.000
 3AI  HB1A  CB1  HB1   105.85  3.000
 3AI  HB1A  CB1  CG1   109.96  3.000
 3AI  HB1   CB1  CG1   109.46  3.000
 3AI  HB1A  CB1  CA1   109.29  3.000
 3AI  HB1   CB1  CA1   108.29  3.000
 3AI  CG1   CB1  CA1   113.69  3.000
 3AI  HG1A  CG1  HG1   107.78  3.000
 3AI  HG1A  CG1  CB1   111.53  3.000
 3AI  HG1   CG1  CB1   110.77  3.000
 3AI  HG1A  CG1  SD    108.91  3.000
 3AI  HG1   CG1  SD    108.65  3.000
 3AI  CB1   CG1  SD    109.13  3.000
 3AI  HA    C    H     106.53  3.000
 3AI  HA    C    CA    110.00  3.000
 3AI  H     C    CA    109.20  3.000
 3AI  HA    C    N1    113.34  3.000
 3AI  H     C    N1    108.77  3.000
 3AI  CA    C    N1    109.72  3.000
 3AI  HNA   N    HN    105.36  3.000
 3AI  HNA   N    CA    109.00  3.000
 3AI  HN    N    CA    107.91  3.000
 3AI  HAA   CA   CB    107.69  3.000
 3AI  HAA   CA   N     107.48  3.000
 3AI  CB    CA   N     110.40  1.500
 3AI  HAA   CA   C     107.17  3.000
 3AI  CB    CA   C     110.50  1.500
 3AI  N     CA   C     111.00  2.800
 3AI  HBA   CB   HB    106.39  3.000
 3AI  HBA   CB   CG    109.54  3.000
 3AI  HB    CB   CG    110.25  3.000
 3AI  HBA   CB   CA    108.59  3.000
 3AI  HB    CB   CA    108.87  3.000
 3AI  CG    CB   CA    112.97  3.000
 3AI  CD2   CG   CD1   118.30  3.000
 3AI  CD2   CG   CB    120.19  3.000
 3AI  CD1   CG   CB    121.50  3.000
 3AI  HZ    CZ   CE2   120.31  3.000
 3AI  HZ    CZ   CE1   120.25  3.000
 3AI  CE2   CZ   CE1   119.44  3.000
 3AI  HD1   CD1  CE1   119.55  3.000
 3AI  HD1   CD1  CG    119.51  3.000
 3AI  CE1   CD1  CG    120.94  3.000
 3AI  HD2   CD2  CE2   119.52  3.000
 3AI  HD2   CD2  CG    119.44  3.000
 3AI  CE2   CD2  CG    121.04  3.000
 3AI  HE1   CE1  CD1   119.76  3.000
 3AI  HE1   CE1  CZ    120.05  3.000
 3AI  CD1   CE1  CZ    120.19  3.000
 3AI  HE2   CE2  CD2   119.77  3.000
 3AI  HE2   CE2  CZ    120.15  3.000
 3AI  CD2   CE2  CZ    120.08  3.000
 3AI  HN2   N2   CA2   117.28  3.000
 3AI  HN2   N2   C1    119.62  3.000
 3AI  CA2   N2   C1    122.96  3.000
 3AI  HA2   CA2  CB2   109.18  3.000
 3AI  HA2   CA2  C2    109.56  3.000
 3AI  CB2   CA2  C2    108.84  3.000
 3AI  HA2   CA2  N2    108.65  3.000
 3AI  CB2   CA2  N2    112.45  3.000
 3AI  C2    CA2  N2    108.13  3.000
 3AI  N3    C2   O1    122.79  3.000
 3AI  N3    C2   CA2   115.30  3.000
 3AI  O1    C2   CA2   121.84  3.000
 3AI  HB2B  CB2  HB2A  108.00  3.000
 3AI  HB2B  CB2  HB2   108.50  3.000
 3AI  HB2A  CB2  HB2   108.50  3.000
 3AI  HB2B  CB2  CA2   110.02  3.000
 3AI  HB2A  CB2  CA2   110.98  3.000
 3AI  HB2   CB2  CA2   110.75  3.000
 3AI  HN3   N3   CA3   119.11  3.000
 3AI  HN3   N3   C2    119.41  3.000
 3AI  CA3   N3   C2    121.42  3.000
 3AI  HA3   CA3  CB3   107.64  3.000
 3AI  HA3   CA3  C3    108.39  3.000
 3AI  CB3   CA3  C3    112.20  3.000
 3AI  HA3   CA3  N3    109.13  3.000
 3AI  CB3   CA3  N3    110.05  3.000
 3AI  C3    CA3  N3    109.37  3.000
 3AI  OXT   C3   O2    123.91  3.000
 3AI  OXT   C3   CA3   111.74  3.000
 3AI  O2    C3   CA3   124.34  3.000
 3AI  HB3   CB3  CG3   108.27  3.000
 3AI  HB3   CB3  CG2   107.20  3.000
 3AI  CG3   CB3  CG2   111.58  3.000
 3AI  HB3   CB3  CA3   104.45  3.000
 3AI  CG3   CB3  CA3   113.24  3.000
 3AI  CG2   CB3  CA3   111.61  3.000
 3AI  HG2A  CG2  HG2   106.46  3.000
 3AI  HG2A  CG2  CD3   108.79  3.000
 3AI  HG2   CG2  CD3   109.28  3.000
 3AI  HG2A  CG2  CB3   109.32  3.000
 3AI  HG2   CG2  CB3   109.80  3.000
 3AI  CD3   CG2  CB3   112.98  3.000
 3AI  HG3B  CG3  HG3A  107.60  3.000
 3AI  HG3B  CG3  HG3   107.29  3.000
 3AI  HG3A  CG3  HG3   106.76  3.000
 3AI  HG3B  CG3  CB3   111.61  3.000
 3AI  HG3A  CG3  CB3   113.08  3.000
 3AI  HG3   CG3  CB3   110.21  3.000
 3AI  HD3B  CD3  HD3A  107.28  3.000
 3AI  HD3B  CD3  HD3   107.60  3.000
 3AI  HD3A  CD3  HD3   107.78  3.000
 3AI  HD3B  CD3  CG2   110.59  3.000
 3AI  HD3A  CD3  CG2   112.23  3.000
 3AI  HD3   CD3  CG2   111.14  3.000
 3AI  H38   OXT  C3    110.10  3.000
 3AI  CG1   SD   CE    100.04  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
 3AI  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 3AI  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 3AI  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 3AI  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 3AI  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 3AI  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 3AI  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 3AI  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 3AI  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 3AI  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 3AI  CONST_11  HD1  CD1  CE1  CZ    180.00   0.0  0
 3AI  CONST_12  HD2  CD2  CE2  CZ    180.00   0.0  0
 3AI  CONST_13  HZ   CZ   CE1  CD1   180.00   0.0  0
 3AI  CONST_14  CA2  N2   C1   O       0.00   0.0  0
 3AI  CONST_15  CA2  N2   C1   CA1   180.00   0.0  0
 3AI  CONST_16  CA3  N3   C2   CA2   180.00   0.0  0
 3AI  CONST_17  CA3  N3   C2   O1      0.00   0.0  0
 3AI  CONST_18  HN2  N2   C1   O     180.00   0.0  0
 3AI  CONST_19  HN3  N3   C2   CA2     0.00   0.0  0
 3AI  CONST_20  H38  OXT  C3   CA3   180.00   0.0  0
 3AI  Var_01    CD1  CG   CB   CA     95.72  30.0  2
 3AI  Var_02    CA1  CB1  CG1  SD    175.91  30.0  2
 3AI  Var_03    CB1  CG1  SD   CE   -179.39  30.0  3
 3AI  Var_04    CA   C    N1   CA1  -168.10  30.0  3
 3AI  Var_05    HE   CE   SD   CG1    61.06  30.0  3
 3AI  Var_06    HD3  CD3  CG2  CB3   -59.76  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
 3AI  chir_01  CA1  C1   N1   CB1  positiv
 3AI  chir_02  CA   N    C    CB   positiv
 3AI  chir_03  CA2  N2   CB2  C2   negativ
 3AI  chir_04  CA3  N3   C3   CB3  positiv
 3AI  chir_05  CB3  CA3  CG2  CG3  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
 3AI  plan-1  CB   0.020
 3AI  plan-1  CG   0.020
 3AI  plan-1  CZ   0.020
 3AI  plan-1  CD1  0.020
 3AI  plan-1  CD2  0.020
 3AI  plan-1  CE1  0.020
 3AI  plan-1  CE2  0.020
 3AI  plan-1  HZ   0.020
 3AI  plan-1  HD1  0.020
 3AI  plan-1  HD2  0.020
 3AI  plan-1  HE1  0.020
 3AI  plan-1  HE2  0.020
 3AI  plan-2  O    0.020
 3AI  plan-2  C1   0.020
 3AI  plan-2  CA1  0.020
 3AI  plan-2  N2   0.020
 3AI  plan-2  CA2  0.020
 3AI  plan-2  HN2  0.020
 3AI  plan-3  CA2  0.020
 3AI  plan-3  C2   0.020
 3AI  plan-3  O1   0.020
 3AI  plan-3  N3   0.020
 3AI  plan-3  CA3  0.020
 3AI  plan-3  HN3  0.020
 3AI  plan-4  CA3  0.020
 3AI  plan-4  C3   0.020
 3AI  plan-4  O2   0.020
 3AI  plan-4  OXT  0.020
 3AI  plan-4  H38  0.020

