# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 00:02:06 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)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
 0PK  0PK  N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine  peptide  68  36  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0PK
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
 0PK  C1    C  C      0   0.768   2.7009  -0.9357  -0.0048
 0PK  O1    O  O      0  -0.515   2.4000  -1.2586   1.1255
 0PK  O2    O  O2     0  -0.485   3.9240  -1.1207  -0.5262
 0PK  C2    C  CH2    0  -0.233   4.9253  -1.6230   0.3595
 0PK  C3    C  CR6    0   0.078   6.2420  -1.5165  -0.3490
 0PK  C4    C  CR16   0  -0.280   6.7780  -0.2637  -0.6429
 0PK  C5    C  CR16   0  -0.243   7.9975  -0.1547  -1.2928
 0PK  C6    C  CR16   0  -0.263   8.6989  -1.2995  -1.6563
 0PK  C7    C  CR16   0  -0.240   8.1730  -2.5499  -1.3664
 0PK  C8    C  CR16   0  -0.305   6.9473  -2.6553  -0.7191
 0PK  N     N  NH1    0  -0.658   1.8741  -0.3865  -0.9129
 0PK  CA    C  CH1    0  -0.351   0.5764   0.1520  -0.5691
 0PK  P     P  P      0   1.258  -0.6065  -0.2744  -1.9386
 0PK  O1P   O  O      0  -0.803  -0.8190  -1.7660  -1.9208
 0PK  O2P   O  OP    -1  -0.807  -0.0792   0.4269  -3.1673
 0PK  CB    C  CH2    0  -0.533   0.6654   1.6664  -0.3137
 0PK  CG    C  CR6    0   0.148   1.6723   1.9948   0.7488
 0PK  CD1   C  CR16   0  -0.314   3.0003   2.2571   0.4209
 0PK  CD2   C  CR16   0  -0.293   1.3147   1.9721   2.0951
 0PK  CE1   C  CR16   0  -0.239   3.9491   2.4785   1.4109
 0PK  CE2   C  CR16   0  -0.243   2.2556   2.2011   3.0881
 0PK  CZ    C  CR16   0  -0.272   3.5801   2.4501   2.7486
 0PK  N1    N  NH1    0  -0.787  -2.0802   0.4618  -1.5233
 0PK  CA1   C  CH1    0  -0.191  -2.9922  -0.0837  -0.5394
 0PK  C     C  C      0   0.550  -4.4062   0.3528  -0.9085
 0PK  O     O  O      0  -0.520  -4.6828   1.5436  -1.0307
 0PK  CB1   C  CH2    0  -0.417  -2.6867   0.3626   0.8962
 0PK  CG1   C  CH1    0  -0.248  -3.6624  -0.1080   1.9768
 0PK  CD11  C  CH3    0  -0.656  -3.7410  -1.6295   2.0745
 0PK  CD21  C  CH3    0  -0.647  -3.2524   0.4844   3.3225
 0PK  N2    N  NH1    0  -0.628  -5.2904  -0.6325  -1.0593
 0PK  CA2   C  CH1    0  -0.209  -6.7106  -0.4564  -1.2577
 0PK  C9    C  C      0   0.420  -7.4410  -1.7568  -0.8415
 0PK  O3    O  O      0  -0.597  -6.7320  -2.7444  -0.5623
 0PK  CB2   C  CH3    0  -0.654  -7.0486  -0.0927  -2.7023
 0PK  OXT   O  OC    -1  -0.605  -8.6825  -1.6979  -0.8439
 0PK  H21   H  HCH2   0   0.242   4.9396  -1.0320   1.2783
 0PK  H22   H  HCH2   0   0.245   4.7136  -2.6603   0.6296
 0PK  H41   H  HCR6   0   0.248   6.2409   0.6338  -0.3578
 0PK  H51   H  HCR6   0   0.258   8.4055   0.8234  -1.5122
 0PK  H61   H  HCR6   0   0.258   9.6521  -1.2138  -2.1619
 0PK  H71   H  HCR6   0   0.258   8.7131  -3.4458  -1.6440
 0PK  H81   H  HCR6   0   0.256   6.5385  -3.6344  -0.4995
 0PK  HN2   H  HNH1   0   0.385   2.2611  -0.1094  -1.8028
 0PK  HA    H  HCH1   0   0.255   0.2460  -0.3450   0.3451
 0PK  HB1   H  HCH2   0   0.246   0.9265   2.1634  -1.2517
 0PK  HB2   H  HCH2   0   0.247  -0.3200   2.0348  -0.0201
 0PK  HD1   H  HCR6   0   0.242   3.2970   2.2917  -0.6209
 0PK  HD2   H  HCR6   0   0.233   0.2853   1.7646   2.3681
 0PK  HE1   H  HCR6   0   0.247   4.9769   2.6807   1.1358
 0PK  HE2   H  HCR6   0   0.249   1.9572   2.1832   4.1289
 0PK  HZ    H  HCR6   0   0.249   4.3171   2.6261   3.5218
 0PK  H     H  HNH1   0   0.360  -2.1100   1.4710  -1.5756
 0PK  HA1   H  HCH1   0   0.245  -2.9134  -1.1711  -0.6032
 0PK  HB21  H  HCH2   0   0.224  -1.6842   0.0070   1.1584
 0PK  HB3   H  HCH2   0   0.220  -2.6360   1.4566   0.9111
 0PK  HG    H  HCH1   0   0.223  -4.6634   0.2701   1.7386
 0PK  HD11  H  HCH3   0   0.227  -4.3818  -1.9283   2.9061
 0PK  HD12  H  HCH3   0   0.221  -4.1550  -2.0924   1.1778
 0PK  HD13  H  HCH3   0   0.215  -2.7516  -2.0601   2.2492
 0PK  HD21  H  HCH3   0   0.224  -3.2231   1.5749   3.2873
 0PK  HD22  H  HCH3   0   0.225  -3.9488   0.1954   4.1117
 0PK  HD23  H  HCH3   0   0.213  -2.2587   0.1343   3.6134
 0PK  H1    H  HNH1   0   0.390  -5.0155  -1.5896  -0.8902
 0PK  HA2   H  HCH1   0   0.235  -7.0589   0.3530  -0.6078
 0PK  HB11  H  HCH3   0   0.229  -6.5365   0.8203  -3.0039
 0PK  HB22  H  HCH3   0   0.218  -6.7505  -0.8899  -3.3857
 0PK  HB31  H  HCH3   0   0.226  -8.1198   0.0687  -2.8135

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
 0PK  C1    O1    double    1.213  0.020  1.213
 0PK  C1    O2    single    1.342  0.020  1.342
 0PK  O2    C2    single    1.428  0.020  1.428
 0PK  C2    C3    single    1.499  0.020  1.499
 0PK  C2    H21   single    0.970  0.020  1.090
 0PK  C2    H22   single    0.970  0.020  1.090
 0PK  C3    C4    aromatic  1.394  0.020  1.394
 0PK  C3    C8    aromatic  1.390  0.020  1.390
 0PK  C4    C5    aromatic  1.386  0.020  1.386
 0PK  C4    H41   single    0.930  0.020  1.080
 0PK  C5    C6    aromatic  1.391  0.020  1.391
 0PK  C5    H51   single    0.930  0.020  1.080
 0PK  C6    C7    aromatic  1.387  0.020  1.387
 0PK  C6    H61   single    0.930  0.020  1.080
 0PK  C7    C8    aromatic  1.390  0.020  1.390
 0PK  C7    H71   single    0.930  0.020  1.080
 0PK  C8    H81   single    0.930  0.020  1.080
 0PK  N     CA    single    1.458  0.019  1.458
 0PK  N     HN2   single    0.890  0.020  1.040
 0PK  CA    P     single    1.859  0.020  1.859
 0PK  CA    CB    single    1.521  0.033  1.521
 0PK  CA    HA    single    0.970  0.020  0.970
 0PK  P     O1P   deloc     1.507  0.020  1.507
 0PK  P     O2P   deloc     1.510  0.020  1.510
 0PK  CB    CG    single    1.500  0.020  1.500
 0PK  CB    HB1   single    0.970  0.020  1.090
 0PK  CB    HB2   single    0.970  0.020  1.090
 0PK  CG    CD1   aromatic  1.393  0.020  1.393
 0PK  CG    CD2   aromatic  1.393  0.020  1.393
 0PK  CD1   CE1   aromatic  1.389  0.020  1.389
 0PK  CD1   HD1   single    0.930  0.020  1.080
 0PK  CD2   CE2   aromatic  1.387  0.020  1.387
 0PK  CD2   HD2   single    0.930  0.020  1.080
 0PK  CE1   CZ    aromatic  1.388  0.020  1.388
 0PK  CE1   HE1   single    0.930  0.020  1.080
 0PK  CE2   CZ    aromatic  1.390  0.020  1.390
 0PK  CE2   HE2   single    0.930  0.020  1.080
 0PK  CZ    HZ    single    0.930  0.020  1.080
 0PK  N1    CA1   single    1.448  0.020  1.448
 0PK  N1    H     single    0.890  0.020  1.040
 0PK  CA1   C     single    1.525  0.020  1.525
 0PK  CA1   CB1   single    1.534  0.020  1.534
 0PK  CA1   HA1   single    0.970  0.020  1.090
 0PK  C     O     double    1.231  0.020  1.231
 0PK  CB1   CG1   single    1.530  0.020  1.530
 0PK  CB1   HB21  single    0.970  0.020  1.090
 0PK  CB1   HB3   single    0.970  0.020  1.090
 0PK  CG1   CD11  single    1.527  0.020  1.527
 0PK  CG1   CD21  single    1.526  0.020  1.526
 0PK  CG1   HG    single    0.970  0.020  1.090
 0PK  CD11  HD11  single    0.970  0.020  1.090
 0PK  CD11  HD12  single    0.970  0.020  1.090
 0PK  CD11  HD13  single    0.970  0.020  1.090
 0PK  CD21  HD21  single    0.970  0.020  1.090
 0PK  CD21  HD22  single    0.970  0.020  1.090
 0PK  CD21  HD23  single    0.970  0.020  1.090
 0PK  N2    CA2   single    1.445  0.020  1.445
 0PK  N2    H1    single    0.860  0.020  1.020
 0PK  CA2   C9    single    1.549  0.020  1.549
 0PK  CA2   CB2   single    1.528  0.020  1.528
 0PK  CA2   HA2   single    0.970  0.020  1.090
 0PK  C9    O3    deloc     1.247  0.020  1.247
 0PK  C9    OXT   deloc     1.243  0.020  1.243
 0PK  CB2   HB11  single    0.970  0.020  1.090
 0PK  CB2   HB22  single    0.970  0.020  1.090
 0PK  CB2   HB31  single    0.970  0.020  1.090
 0PK  C1    N     single    1.345  0.020  1.345
 0PK  C     N2    single    1.332  0.020  1.332
 0PK  P     N1    single    1.699  0.020  1.699

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
 0PK  N     C1    O2    110.74  3.000
 0PK  N     C1    O1    125.80  3.000
 0PK  O2    C1    O1    123.44  3.000
 0PK  C2    O2    C1    116.52  3.000
 0PK  H22   C2    H21   107.95  3.000
 0PK  H22   C2    C3    110.76  3.000
 0PK  H21   C2    C3    110.34  3.000
 0PK  H22   C2    O2    110.58  3.000
 0PK  H21   C2    O2    109.90  3.000
 0PK  C3    C2    O2    107.32  3.000
 0PK  C8    C3    C4    119.03  3.000
 0PK  C8    C3    C2    120.89  3.000
 0PK  C4    C3    C2    120.09  3.000
 0PK  H41   C4    C5    119.61  3.000
 0PK  H41   C4    C3    119.87  3.000
 0PK  C5    C4    C3    120.52  3.000
 0PK  H51   C5    C6    120.05  3.000
 0PK  H51   C5    C4    119.85  3.000
 0PK  C6    C5    C4    120.10  3.000
 0PK  H61   C6    C7    120.19  3.000
 0PK  H61   C6    C5    120.07  3.000
 0PK  C7    C6    C5    119.74  3.000
 0PK  H71   C7    C8    119.78  3.000
 0PK  H71   C7    C6    120.22  3.000
 0PK  C8    C7    C6    120.00  3.000
 0PK  H81   C8    C7    119.70  3.000
 0PK  H81   C8    C3    119.68  3.000
 0PK  C7    C8    C3    120.62  3.000
 0PK  HN2   N     CA    116.83  3.000
 0PK  HN2   N     C1    118.14  3.000
 0PK  CA    N     C1    122.88  3.000
 0PK  HA    CA    CB    109.00  3.000
 0PK  HA    CA    P     108.66  3.000
 0PK  CB    CA    P     112.63  3.000
 0PK  HA    CA    N     110.00  3.000
 0PK  CB    CA    N     110.40  1.500
 0PK  P     CA    N     108.08  3.000
 0PK  N1    P     O2P   107.49  3.000
 0PK  N1    P     O1P   107.68  3.000
 0PK  O2P   P     O1P   121.25  3.000
 0PK  N1    P     CA    105.81  3.000
 0PK  O2P   P     CA    105.71  3.000
 0PK  O1P   P     CA    107.94  3.000
 0PK  HB2   CB    HB1   107.03  3.000
 0PK  HB2   CB    CG    109.95  3.000
 0PK  HB1   CB    CG    110.36  3.000
 0PK  HB2   CB    CA    108.94  3.000
 0PK  HB1   CB    CA    108.60  3.000
 0PK  CG    CB    CA    111.83  3.000
 0PK  CD2   CG    CD1   118.38  3.000
 0PK  CD2   CG    CB    120.57  3.000
 0PK  CD1   CG    CB    120.96  3.000
 0PK  HD1   CD1   CE1   119.54  3.000
 0PK  HD1   CD1   CG    119.56  3.000
 0PK  CE1   CD1   CG    120.90  3.000
 0PK  HD2   CD2   CE2   119.67  3.000
 0PK  HD2   CD2   CG    119.33  3.000
 0PK  CE2   CD2   CG    121.00  3.000
 0PK  HE1   CE1   CZ    120.06  3.000
 0PK  HE1   CE1   CD1   119.80  3.000
 0PK  CZ    CE1   CD1   120.14  3.000
 0PK  HE2   CE2   CZ    120.03  3.000
 0PK  HE2   CE2   CD2   119.89  3.000
 0PK  CZ    CE2   CD2   120.08  3.000
 0PK  HZ    CZ    CE2   120.23  3.000
 0PK  HZ    CZ    CE1   120.27  3.000
 0PK  CE2   CZ    CE1   119.50  3.000
 0PK  H     N1    CA1   113.12  3.000
 0PK  H     N1    P     116.45  3.000
 0PK  CA1   N1    P     123.31  3.000
 0PK  HA1   CA1   CB1   109.27  3.000
 0PK  HA1   CA1   C     109.73  3.000
 0PK  CB1   CA1   C     109.13  3.000
 0PK  HA1   CA1   N1    106.85  3.000
 0PK  CB1   CA1   N1    113.63  3.000
 0PK  C     CA1   N1    108.16  3.000
 0PK  N2    C     O     123.79  3.000
 0PK  N2    C     CA1   115.53  3.000
 0PK  O     C     CA1   120.68  3.000
 0PK  HB3   CB1   HB21  106.18  3.000
 0PK  HB3   CB1   CG1   109.09  3.000
 0PK  HB21  CB1   CG1   108.34  3.000
 0PK  HB3   CB1   CA1   108.21  3.000
 0PK  HB21  CB1   CA1   108.16  3.000
 0PK  CG1   CB1   CA1   116.39  3.000
 0PK  HG    CG1   CD21  107.64  3.000
 0PK  HG    CG1   CD11  108.10  3.000
 0PK  CD21  CG1   CD11  110.13  3.000
 0PK  HG    CG1   CB1   108.83  3.000
 0PK  CD21  CG1   CB1   109.39  3.000
 0PK  CD11  CG1   CB1   112.62  3.000
 0PK  HD13  CD11  HD12  107.92  3.000
 0PK  HD13  CD11  HD11  107.57  3.000
 0PK  HD12  CD11  HD11  106.70  3.000
 0PK  HD13  CD11  CG1   110.86  3.000
 0PK  HD12  CD11  CG1   112.95  3.000
 0PK  HD11  CD11  CG1   110.60  3.000
 0PK  HD23  CD21  HD22  107.63  3.000
 0PK  HD23  CD21  HD21  107.71  3.000
 0PK  HD22  CD21  HD21  107.76  3.000
 0PK  HD23  CD21  CG1   110.76  3.000
 0PK  HD22  CD21  CG1   111.30  3.000
 0PK  HD21  CD21  CG1   111.50  3.000
 0PK  H1    N2    CA2   113.96  3.000
 0PK  H1    N2    C     120.08  3.000
 0PK  CA2   N2    C     125.29  3.000
 0PK  HA2   CA2   CB2   108.36  3.000
 0PK  HA2   CA2   C9    108.13  3.000
 0PK  CB2   CA2   C9    110.47  3.000
 0PK  HA2   CA2   N2    108.75  3.000
 0PK  CB2   CA2   N2    112.11  3.000
 0PK  C9    CA2   N2    108.93  3.000
 0PK  OXT   C9    O3    127.28  3.000
 0PK  OXT   C9    CA2   115.52  3.000
 0PK  O3    C9    CA2   117.19  3.000
 0PK  HB31  CB2   HB22  108.23  3.000
 0PK  HB31  CB2   HB11  108.06  3.000
 0PK  HB22  CB2   HB11  108.08  3.000
 0PK  HB31  CB2   CA2   110.46  3.000
 0PK  HB22  CB2   CA2   110.96  3.000
 0PK  HB11  CB2   CA2   110.93  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
 0PK  CONST_01  C6    C5    C4   C3      0.00   0.0  0
 0PK  CONST_02  C6    C7    C8   C3      0.00   0.0  0
 0PK  CONST_03  C7    C8    C3   C4      0.00   0.0  0
 0PK  CONST_04  C7    C6    C5   C4      0.00   0.0  0
 0PK  CONST_05  C8    C3    C4   C5      0.00   0.0  0
 0PK  CONST_06  C8    C7    C6   C5      0.00   0.0  0
 0PK  CONST_07  CZ    CE1   CD1  CG      0.00   0.0  0
 0PK  CONST_08  CZ    CE2   CD2  CG      0.00   0.0  0
 0PK  CONST_09  CE2   CD2   CG   CD1     0.00   0.0  0
 0PK  CONST_10  CE2   CZ    CE1  CD1     0.00   0.0  0
 0PK  CONST_11  CE1   CD1   CG   CD2     0.00   0.0  0
 0PK  CONST_12  CE1   CZ    CE2  CD2     0.00   0.0  0
 0PK  CONST_13  C5    C4    C3   C2    180.00   0.0  0
 0PK  CONST_14  C7    C8    C3   C2    180.00   0.0  0
 0PK  CONST_15  CE1   CD1   CG   CB    180.00   0.0  0
 0PK  CONST_16  CE2   CD2   CG   CB    180.00   0.0  0
 0PK  CONST_17  H51   C5    C4   C3    180.00   0.0  0
 0PK  CONST_18  H71   C7    C8   C3    180.00   0.0  0
 0PK  CONST_19  H81   C8    C3   C4    180.00   0.0  0
 0PK  CONST_20  H61   C6    C5   C4    180.00   0.0  0
 0PK  CONST_21  H41   C4    C5   C6    180.00   0.0  0
 0PK  CONST_22  HE1   CE1   CD1  CG    180.00   0.0  0
 0PK  CONST_23  HE2   CE2   CD2  CG    180.00   0.0  0
 0PK  CONST_24  HD2   CD2   CG   CD1   180.00   0.0  0
 0PK  CONST_25  HZ    CZ    CE1  CD1   180.00   0.0  0
 0PK  CONST_26  HD1   CD1   CG   CD2   180.00   0.0  0
 0PK  CONST_27  CA2   N2    C    CA1   180.00   0.0  0
 0PK  CONST_28  CA2   N2    C    O       0.00   0.0  0
 0PK  CONST_29  H1    N2    C    CA1     0.00   0.0  0
 0PK  Var_01    C4    C3    C2   O2     66.71  30.0  2
 0PK  Var_02    CD1   CG    CB   CA     90.73  30.0  2
 0PK  Var_03    C3    C2    O2   C1   -169.97  30.0  3
 0PK  Var_04    CA    N     C1   O1     13.45  30.0  2
 0PK  Var_05    N     C1    O2   C2    176.29  30.0  1
 0PK  Var_06    CA1   N1    P    CA    -78.30  30.0  3
 0PK  Var_07    CD11  CG1   CB1  CA1    60.18  30.0  3
 0PK  Var_08    HD11  CD11  CG1  CB1   175.40  30.0  3
 0PK  Var_09    HD21  CD21  CG1  CB1    57.71  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
 0PK  chir_01  CA   N   P   CB   positiv
 0PK  chir_03  CA1  N1  C   CB1  positiv
 0PK  chir_04  CA2  N2  C9  CB2  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
 0PK  plan-1  C2   0.020
 0PK  plan-1  C3   0.020
 0PK  plan-1  C4   0.020
 0PK  plan-1  C5   0.020
 0PK  plan-1  C6   0.020
 0PK  plan-1  C7   0.020
 0PK  plan-1  C8   0.020
 0PK  plan-1  H41  0.020
 0PK  plan-1  H51  0.020
 0PK  plan-1  H61  0.020
 0PK  plan-1  H71  0.020
 0PK  plan-1  H81  0.020
 0PK  plan-2  CB   0.020
 0PK  plan-2  CG   0.020
 0PK  plan-2  CD1  0.020
 0PK  plan-2  CD2  0.020
 0PK  plan-2  CE1  0.020
 0PK  plan-2  CE2  0.020
 0PK  plan-2  CZ   0.020
 0PK  plan-2  HD1  0.020
 0PK  plan-2  HD2  0.020
 0PK  plan-2  HE1  0.020
 0PK  plan-2  HE2  0.020
 0PK  plan-2  HZ   0.020
 0PK  plan-3  CA1  0.020
 0PK  plan-3  C    0.020
 0PK  plan-3  O    0.020
 0PK  plan-3  N2   0.020
 0PK  plan-3  CA2  0.020
 0PK  plan-3  H1   0.020
 0PK  plan-4  CA2  0.020
 0PK  plan-4  C9   0.020
 0PK  plan-4  O3   0.020
 0PK  plan-4  OXT  0.020
 0PK  plan-5  C1   0.020
 0PK  plan-5  O1   0.020
 0PK  plan-5  O2   0.020
 0PK  plan-5  N    0.020

