# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 13:56:41 2021
#   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  70  36  .  2022-03-09  2022-11-17
;
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   0.769  50.0727  20.3284   -8.5432
 0PK  O1    O  O     0  -0.512  49.4476  21.1097   -7.8584
 0PK  O2    O  O2    0  -0.480  50.3034  20.4928   -9.8483
 0PK  C2    C  CH2   0  -0.238  49.7811  21.6821  -10.4531
 0PK  C3    C  CR6   0   0.074  50.1706  21.6461  -11.8995
 0PK  C4    C  CR16  0  -0.283  51.4811  21.9250  -12.2818
 0PK  C5    C  CR16  0  -0.242  51.8498  21.8760  -13.6179
 0PK  C6    C  CR16  0  -0.262  50.9093  21.5496  -14.5883
 0PK  C7    C  CR16  0  -0.241  49.6014  21.2723  -14.2159
 0PK  C8    C  CR16  0  -0.298  49.2367  21.3178  -12.8760
 0PK  N     N  NH1   0  -0.659  50.6204  19.1753   -8.1091
 0PK  CA    C  CH1   0  -0.357  50.5300  18.7288   -6.7440
 0PK  P     P  P     0   1.365  52.1431  19.0713   -5.9404
 0PK  O1P   O  O     0  -0.701  52.5689  20.4906   -6.0870
 0PK  O2P   O  OH1   0  -0.750  53.1869  18.0211   -6.5798
 0PK  CB    C  CH2   0  -0.544  50.0736  17.2679   -6.6610
 0PK  CG    C  CR6   0   0.163  48.7336  17.0862   -7.3165
 0PK  CD1   C  CR16  0  -0.301  47.5683  17.4430   -6.6413
 0PK  CD2   C  CR16  0  -0.318  48.6283  16.5919   -8.6132
 0PK  CE1   C  CR16  0  -0.240  46.3267  17.3083   -7.2458
 0PK  CE2   C  CR16  0  -0.240  47.3877  16.4536   -9.2227
 0PK  CZ    C  CR16  0  -0.272  46.2331  16.8127   -8.5406
 0PK  N1    N  NH1   0  -0.820  51.9740  18.4303   -4.4063
 0PK  CA1   C  CH1   0  -0.180  53.1487  18.2836   -3.5495
 0PK  C     C  C     0   0.569  53.8883  16.9804   -3.8368
 0PK  O     O  O     0  -0.496  55.1049  16.9089   -3.7303
 0PK  CB1   C  CH2   0  -0.446  52.6829  18.3123   -2.0883
 0PK  CG1   C  CH1   0  -0.245  53.7645  18.1685   -1.0177
 0PK  CD11  C  CH3   0  -0.662  54.8358  19.2485   -1.1211
 0PK  CD21  C  CH3   0  -0.650  53.1061  18.2051    0.3594
 0PK  N2    N  NH1   0  -0.625  53.1085  15.9325   -4.1289
 0PK  CA2   C  CH1   0  -0.192  53.6407  14.6208   -4.3854
 0PK  C9    C  C     0   0.548  52.7269  13.8985   -5.3535
 0PK  O3    O  O     0  -0.428  51.6170  14.2626   -5.6490
 0PK  CB2   C  CH3   0  -0.653  53.8049  13.8037   -3.0994
 0PK  OXT   O  OH1   0  -0.586  53.2913  12.7950   -5.8152
 0PK  H21   H  HCH2  0   0.250  48.6950  21.7154  -10.3467
 0PK  H22   H  HCH2  0   0.249  50.1979  22.5630   -9.9599
 0PK  H41   H  HCR6  0   0.255  52.2169  22.1875  -11.5304
 0PK  H51   H  HCR6  0   0.259  52.8698  22.0975  -13.9039
 0PK  H61   H  HCR6  0   0.259  51.1950  21.5165  -15.6318
 0PK  H71   H  HCR6  0   0.258  48.8640  21.0205  -14.9672
 0PK  H81   H  HCR6  0   0.256  48.2152  21.0979  -12.5891
 0PK  HN2   H  HNH1  0   0.405  51.1208  18.5988   -8.7684
 0PK  HA    H  HCH1  0   0.306  49.7976  19.3590   -6.2326
 0PK  HOP2  H  HOH1  0   0.490  53.8261  18.4401   -7.1703
 0PK  HB1   H  HCH2  0   0.267  50.8167  16.6180   -7.1275
 0PK  HB2   H  HCH2  0   0.271  50.0212  16.9778   -5.6111
 0PK  HD1   H  HCR6  0   0.246  47.6332  17.8262   -5.6288
 0PK  HD2   H  HCR6  0   0.246  49.5252  16.3051   -9.1503
 0PK  HE1   H  HCR6  0   0.254  45.4306  17.5847   -6.7050
 0PK  HE2   H  HCR6  0   0.254  47.3234  16.0634  -10.2304
 0PK  HZ    H  HCR6  0   0.254  45.2654  16.7018   -9.0124
 0PK  H     H  HNH1  0   0.410  51.1614  18.7833   -3.9148
 0PK  HA1   H  HCH1  0   0.269  53.8678  19.0935   -3.7087
 0PK  HB21  H  HCH2  0   0.244  52.1665  19.2658   -1.9309
 0PK  HB3   H  HCH2  0   0.243  51.9345  17.5249   -1.9527
 0PK  HG    H  HCH1  0   0.227  54.2463  17.1916   -1.1272
 0PK  HD11  H  HCH3  0   0.229  55.5404  19.1690   -0.2922
 0PK  HD12  H  HCH3  0   0.231  55.4104  19.1752   -2.0441
 0PK  HD13  H  HCH3  0   0.215  54.3896  20.2455   -1.0801
 0PK  HD21  H  HCH3  0   0.229  53.8439  18.0542    1.1490
 0PK  HD22  H  HCH3  0   0.215  52.6247  19.1701    0.5365
 0PK  HD23  H  HCH3  0   0.226  52.3445  17.4301    0.4641
 0PK  H1    H  HNH1  0   0.404  52.1233  16.0920   -4.2799
 0PK  HA2   H  HCH1  0   0.289  54.6204  14.7255   -4.8592
 0PK  HB11  H  HCH3  0   0.245  54.2670  12.8378   -3.2967
 0PK  HB22  H  HCH3  0   0.252  54.4449  14.3476   -2.4065
 0PK  HB31  H  HCH3  0   0.238  52.8409  13.6377   -2.6182
 0PK  HXT   H  HOH1  0   0.488  52.6812  12.3238   -6.4030

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    1.335  0.020  1.335
 0PK  O2    C2    single    1.433  0.020  1.433
 0PK  C2    C3    single    1.498  0.020  1.498
 0PK  C2    H21   single    0.970  0.020  1.090
 0PK  C2    H22   single    0.970  0.020  1.090
 0PK  C3    C4    aromatic  1.393  0.020  1.393
 0PK  C3    C8    aromatic  1.391  0.020  1.391
 0PK  C4    C5    aromatic  1.387  0.020  1.387
 0PK  C4    H41   single    0.930  0.020  1.080
 0PK  C5    C6    aromatic  1.390  0.020  1.390
 0PK  C5    H51   single    0.930  0.020  1.080
 0PK  C6    C7    aromatic  1.388  0.020  1.388
 0PK  C6    H61   single    0.930  0.020  1.080
 0PK  C7    C8    aromatic  1.389  0.020  1.389
 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    0.860  0.020  1.020
 0PK  CA    P     single    1.834  0.020  1.834
 0PK  CA    CB    single    1.521  0.033  1.521
 0PK  CA    HA    single    0.970  0.020  0.970
 0PK  P     O1P   double    1.489  0.020  1.489
 0PK  P     O2P   single    1.613  0.020  1.613
 0PK  O2P   HOP2  single    0.850  0.020  0.980
 0PK  CB    CG    single    1.503  0.020  1.503
 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  1.392  0.020  1.392
 0PK  CD1   CE1   aromatic  1.387  0.020  1.387
 0PK  CD1   HD1   single    0.930  0.020  1.080
 0PK  CD2   CE2   aromatic  1.389  0.020  1.389
 0PK  CD2   HD2   single    0.930  0.020  1.080
 0PK  CE1   CZ    aromatic  1.390  0.020  1.390
 0PK  CE1   HE1   single    0.930  0.020  1.080
 0PK  CE2   CZ    aromatic  1.388  0.020  1.388
 0PK  CE2   HE2   single    0.930  0.020  1.080
 0PK  CZ    HZ    single    0.930  0.020  1.080
 0PK  N1    CA1   single    1.461  0.020  1.461
 0PK  N1    H     single    0.890  0.020  1.040
 0PK  CA1   C     single    1.526  0.020  1.526
 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    1.529  0.020  1.529
 0PK  CB1   HB21  single    0.970  0.020  1.090
 0PK  CB1   HB3   single    0.970  0.020  1.090
 0PK  CG1   CD11  single    1.525  0.020  1.525
 0PK  CG1   CD21  single    1.527  0.020  1.527
 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    1.439  0.020  1.439
 0PK  N2    H1    single    0.860  0.020  1.020
 0PK  CA2   C9    single    1.515  0.020  1.515
 0PK  CA2   CB2   single    1.532  0.020  1.532
 0PK  CA2   HA2   single    0.970  0.020  1.090
 0PK  C9    O3    double    1.205  0.020  1.205
 0PK  C9    OXT   single    1.323  0.020  1.323
 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  OXT   HXT   single    0.850  0.020  0.980
 0PK  C1    N     single    1.348  0.020  1.348
 0PK  C     N2    single    1.338  0.020  1.338
 0PK  P     N1    single    1.671  0.020  1.671

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    110.47  3.000
 0PK  N     C1    O1    125.35  3.000
 0PK  O2    C1    O1    124.17  3.000
 0PK  C2    O2    C1    116.86  3.000
 0PK  H22   C2    H21   108.12  3.000
 0PK  H22   C2    C3    110.86  3.000
 0PK  H21   C2    C3    110.70  3.000
 0PK  H22   C2    O2    109.86  3.000
 0PK  H21   C2    O2    110.29  3.000
 0PK  C3    C2    O2    107.02  3.000
 0PK  C8    C3    C4    119.10  3.000
 0PK  C8    C3    C2    120.59  3.000
 0PK  C4    C3    C2    120.30  3.000
 0PK  H41   C4    C5    119.74  3.000
 0PK  H41   C4    C3    119.78  3.000
 0PK  C5    C4    C3    120.48  3.000
 0PK  H51   C5    C6    120.08  3.000
 0PK  H51   C5    C4    119.86  3.000
 0PK  C6    C5    C4    120.06  3.000
 0PK  H61   C6    C7    120.09  3.000
 0PK  H61   C6    C5    120.10  3.000
 0PK  C7    C6    C5    119.81  3.000
 0PK  H71   C7    C8    119.88  3.000
 0PK  H71   C7    C6    120.15  3.000
 0PK  C8    C7    C6    119.97  3.000
 0PK  H81   C8    C7    119.75  3.000
 0PK  H81   C8    C3    119.68  3.000
 0PK  C7    C8    C3    120.57  3.000
 0PK  HN2   N     CA    118.29  3.000
 0PK  HN2   N     C1    118.67  3.000
 0PK  CA    N     C1    123.04  3.000
 0PK  HA    CA    CB    109.00  3.000
 0PK  HA    CA    P     106.05  3.000
 0PK  CB    CA    P     114.59  3.000
 0PK  HA    CA    N     110.00  3.000
 0PK  CB    CA    N     110.40  1.500
 0PK  P     CA    N     107.60  3.000
 0PK  N1    P     O2P   100.35  3.000
 0PK  N1    P     O1P   119.00  3.000
 0PK  O2P   P     O1P   113.36  3.000
 0PK  N1    P     CA    103.98  3.000
 0PK  O2P   P     CA    105.89  3.000
 0PK  O1P   P     CA    112.73  3.000
 0PK  HOP2  O2P   P     112.85  3.000
 0PK  HB2   CB    HB1   106.59  3.000
 0PK  HB2   CB    CG    110.18  3.000
 0PK  HB1   CB    CG    110.40  3.000
 0PK  HB2   CB    CA    108.66  3.000
 0PK  HB1   CB    CA    109.97  3.000
 0PK  CG    CB    CA    110.93  3.000
 0PK  CD2   CG    CD1   118.64  3.000
 0PK  CD2   CG    CB    121.12  3.000
 0PK  CD1   CG    CB    120.23  3.000
 0PK  HD1   CD1   CE1   119.64  3.000
 0PK  HD1   CD1   CG    119.53  3.000
 0PK  CE1   CD1   CG    120.82  3.000
 0PK  HD2   CD2   CE2   119.69  3.000
 0PK  HD2   CD2   CG    119.54  3.000
 0PK  CE2   CD2   CG    120.78  3.000
 0PK  HE1   CE1   CZ    120.05  3.000
 0PK  HE1   CE1   CD1   119.89  3.000
 0PK  CZ    CE1   CD1   120.06  3.000
 0PK  HE2   CE2   CZ    120.07  3.000
 0PK  HE2   CE2   CD2   119.83  3.000
 0PK  CZ    CE2   CD2   120.10  3.000
 0PK  HZ    CZ    CE2   120.19  3.000
 0PK  HZ    CZ    CE1   120.20  3.000
 0PK  CE2   CZ    CE1   119.61  3.000
 0PK  H     N1    CA1   113.28  3.000
 0PK  H     N1    P     113.13  3.000
 0PK  CA1   N1    P     119.70  3.000
 0PK  HA1   CA1   CB1   108.92  3.000
 0PK  HA1   CA1   C     106.63  3.000
 0PK  CB1   CA1   C     110.03  3.000
 0PK  HA1   CA1   N1    111.62  3.000
 0PK  CB1   CA1   N1    108.22  3.000
 0PK  C     CA1   N1    111.40  3.000
 0PK  N2    C     O     123.55  3.000
 0PK  N2    C     CA1   115.31  3.000
 0PK  O     C     CA1   121.03  3.000
 0PK  HB3   CB1   HB21  106.61  3.000
 0PK  HB3   CB1   CG1   109.23  3.000
 0PK  HB21  CB1   CG1   108.34  3.000
 0PK  HB3   CB1   CA1   108.19  3.000
 0PK  HB21  CB1   CA1   107.23  3.000
 0PK  CG1   CB1   CA1   116.78  3.000
 0PK  HG    CG1   CD21  107.54  3.000
 0PK  HG    CG1   CD11  108.42  3.000
 0PK  CD21  CG1   CD11  110.31  3.000
 0PK  HG    CG1   CB1   108.98  3.000
 0PK  CD21  CG1   CB1   108.93  3.000
 0PK  CD11  CG1   CB1   112.52  3.000
 0PK  HD13  CD11  HD12  107.96  3.000
 0PK  HD13  CD11  HD11  107.56  3.000
 0PK  HD12  CD11  HD11  107.35  3.000
 0PK  HD13  CD11  CG1   110.90  3.000
 0PK  HD12  CD11  CG1   112.35  3.000
 0PK  HD11  CD11  CG1   110.53  3.000
 0PK  HD23  CD21  HD22  107.70  3.000
 0PK  HD23  CD21  HD21  107.70  3.000
 0PK  HD22  CD21  HD21  107.62  3.000
 0PK  HD23  CD21  CG1   111.74  3.000
 0PK  HD22  CD21  CG1   110.94  3.000
 0PK  HD21  CD21  CG1   110.97  3.000
 0PK  H1    N2    CA2   118.58  3.000
 0PK  H1    N2    C     118.53  3.000
 0PK  CA2   N2    C     122.50  3.000
 0PK  HA2   CA2   CB2   108.59  3.000
 0PK  HA2   CA2   C9    108.02  3.000
 0PK  CB2   CA2   C9    110.29  3.000
 0PK  HA2   CA2   N2    108.75  3.000
 0PK  CB2   CA2   N2    112.09  3.000
 0PK  C9    CA2   N2    109.00  3.000
 0PK  OXT   C9    O3    124.03  3.000
 0PK  OXT   C9    CA2   111.31  3.000
 0PK  O3    C9    CA2   124.64  3.000
 0PK  HB31  CB2   HB22  108.36  3.000
 0PK  HB31  CB2   HB11  108.67  3.000
 0PK  HB22  CB2   HB11  108.00  3.000
 0PK  HB31  CB2   CA2   110.91  3.000
 0PK  HB22  CB2   CA2   109.31  3.000
 0PK  HB11  CB2   CA2   111.49  3.000
 0PK  HXT   OXT   C9    110.41  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  CONST_30  HXT   OXT   C9   CA2   180.00   0.0  0
 0PK  Var_01    C4    C3    C2   O2    -75.36  30.0  2
 0PK  Var_02    CD1   CG    CB   CA    -79.39  30.0  2
 0PK  Var_03    C3    C2    O2   C1    179.64  30.0  3
 0PK  Var_04    CA    N     C1   O1     -0.33  30.0  2
 0PK  Var_05    N     C1    O2   C2   -179.87  30.0  1
 0PK  Var_06    CA1   N1    P    CA    168.25  30.0  3
 0PK  Var_07    CD11  CG1   CB1  CA1    57.97  30.0  3
 0PK  Var_08    HD11  CD11  CG1  CB1   175.01  30.0  3
 0PK  Var_09    HD21  CD21  CG1  CB1   177.13  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
 0PK  chir_05  P    O1P  O2P  N1   both

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-4  HXT  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

