# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:47:09 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)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
 PH0  PH0  N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine  ligand  66  35  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PH0
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
 PH0  O1    O  OH1   0  -0.771  33.0486   4.6348   3.5695
 PH0  C1    C  CH2   0  -0.537  32.2845   3.4288   0.5926
 PH0  C2    C  CR6   0   0.121  31.5352   2.3148  -0.0876
 PH0  C3    C  CR16  0  -0.294  32.1646   1.5329  -1.0554
 PH0  C4    C  CR16  0  -0.239  31.4883   0.4954  -1.6791
 PH0  C5    C  CR16  0  -0.268  30.1671   0.2217  -1.3431
 PH0  C6    C  CR16  0  -0.239  29.5307   0.9935  -0.3823
 PH0  C7    C  CR16  0  -0.316  30.2122   2.0329   0.2409
 PH0  C8    C  CH1   0  -0.333  33.3407   2.9102   1.5737
 PH0  C9    C  CH2   0  -0.744  34.2241   5.7618   1.4239
 PH0  C10   C  CH1   0  -0.388  34.8828   6.9892   2.0730
 PH0  C11   C  C     0   0.607  34.4695   8.2056   1.2591
 PH0  C12   C  CH1   0  -0.199  33.1916  10.2912   1.3337
 PH0  C13   C  CH2   0  -0.540  31.6678  10.2833   1.5817
 PH0  C14   C  CR6   0   0.147  31.0729   8.9736   1.1482
 PH0  C15   C  CR16  0  -0.314  30.8505   7.9537   2.0694
 PH0  C16   C  CR16  0  -0.242  30.3596   6.7203   1.6623
 PH0  C17   C  CR16  0  -0.269  30.0835   6.4907   0.3213
 PH0  C18   C  CR16  0  -0.238  30.3005   7.5013  -0.6067
 PH0  C19   C  CR16  0  -0.297  30.7924   8.7319  -0.1943
 PH0  C20   C  C     0   0.553  33.7793  11.6199   1.7764
 PH0  P     P  P     0   1.257  34.1851   4.2868   2.4752
 PH0  O5    O  O     0  -0.714  35.5088   3.8870   3.0452
 PH0  N2    N  NH2   0  -0.823  32.7113   2.1299   2.6352
 PH0  C21   C  CH2   0  -0.499  36.4166   6.9045   2.1061
 PH0  C22   C  CR6   0   0.120  37.0228   8.1479   2.6963
 PH0  C23   C  CR16  0  -0.292  37.5361   9.1552   1.8843
 PH0  C24   C  CR16  0  -0.231  38.0443  10.3237   2.4361
 PH0  C25   C  CR16  0  -0.267  38.0454  10.5019   3.8122
 PH0  C26   C  CR16  0  -0.239  37.5380   9.5028   4.6331
 PH0  C27   C  CR16  0  -0.310  37.0318   8.3368   4.0771
 PH0  O2    O  O     0  -0.485  34.7199   8.2847   0.0668
 PH0  N1    N  NH1   0  -0.620  33.8097   9.1522   1.9465
 PH0  O4    O  O     0  -0.449  33.4699  12.6621   1.2534
 PH0  HO1   H  HOH1  0   0.472  32.5310   3.8056   3.6864
 PH0  H11   H  HCH2  0   0.274  32.7749   4.0442  -0.1633
 PH0  H12A  H  HCH2  0   0.253  31.5796   4.0747   1.1212
 PH0  H3    H  HCR6  0   0.252  33.1923   1.7438  -1.3277
 PH0  H4    H  HCR6  0   0.257  31.9914  -0.0984  -2.4315
 PH0  H5    H  HCR6  0   0.257  29.6372  -0.5863  -1.8304
 PH0  H6    H  HCR6  0   0.258  28.5014   0.7907  -0.1158
 PH0  H7    H  HCR6  0   0.251  29.7041   2.6344   0.9862
 PH0  H8    H  HCH1  0   0.275  34.1043   2.3558   1.0154
 PH0  H91   H  HCH2  0   0.300  33.1886   5.9913   1.1557
 PH0  H92   H  HCH2  0   0.294  34.7439   5.5041   0.4981
 PH0  H10   H  HCH1  0   0.269  34.5191   7.0990   3.1001
 PH0  H12   H  HCH1  0   0.306  33.3634  10.2221   0.2578
 PH0  H131  H  HCH2  0   0.270  31.4717  10.4537   2.6435
 PH0  H132  H  HCH2  0   0.276  31.2217  11.1138   1.0333
 PH0  H15   H  HCR6  0   0.248  31.0610   8.1247   3.1188
 PH0  H16   H  HCR6  0   0.252  30.1967   5.9401   2.3955
 PH0  H17   H  HCR6  0   0.251  29.6997   5.5310  -0.0022
 PH0  H18   H  HCR6  0   0.255  30.0857   7.3307  -1.6537
 PH0  H19   H  HCR6  0   0.249  30.9576   9.5143  -0.9263
 PH0  HN21  H  HNH2  0   0.380  32.0159   1.5007   2.2516
 PH0  HN22  H  HNH2  0   0.377  33.3928   1.5467   3.1048
 PH0  H211  H  HCH2  0   0.272  36.7055   6.0289   2.6874
 PH0  H212  H  HCH2  0   0.248  36.7875   6.7475   1.0907
 PH0  H23   H  HCR6  0   0.242  37.5332   9.0263   0.8085
 PH0  H24   H  HCR6  0   0.248  38.4413  11.0960   1.7894
 PH0  H25   H  HCR6  0   0.249  38.4425  11.4119   4.2433
 PH0  H26   H  HCR6  0   0.250  37.5403   9.6304   5.7083
 PH0  H27   H  HCR6  0   0.243  36.6401   7.5593   4.7240
 PH0  HN1   H  HNH1  0   0.401  33.6470   9.0009   2.9291
 PH0  HO3   H  HOH1  0   0.483  34.9734  12.3868   3.0199
 PH0  O3    O  OH1   0  -0.562  34.6271  11.5141   2.7797

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
 PH0  C4   C5    aromatic  1.390  0.020  1.390
 PH0  C4   C3    aromatic  1.387  0.020  1.387
 PH0  O4   C20   double    1.206  0.020  1.206
 PH0  C5   C6    aromatic  1.387  0.020  1.387
 PH0  C3   C2    aromatic  1.394  0.020  1.394
 PH0  C20  C12   single    1.519  0.020  1.519
 PH0  C20  O3    single    1.318  0.020  1.318
 PH0  C6   C7    aromatic  1.390  0.020  1.390
 PH0  O2   C11   double    1.221  0.020  1.221
 PH0  C12  C13   single    1.544  0.020  1.544
 PH0  C12  N1    single    1.433  0.020  1.433
 PH0  C2   C7    aromatic  1.392  0.020  1.392
 PH0  C2   C1    single    1.505  0.020  1.505
 PH0  C13  C14   single    1.502  0.020  1.502
 PH0  C19  C14   aromatic  1.393  0.020  1.393
 PH0  C19  C18   aromatic  1.388  0.020  1.388
 PH0  C11  N1    single    1.343  0.020  1.343
 PH0  C11  C10   single    1.521  0.020  1.521
 PH0  C9   C10   single    1.537  0.020  1.537
 PH0  C9   P     single    1.812  0.020  1.812
 PH0  C1   C8    single    1.532  0.020  1.532
 PH0  C14  C15   aromatic  1.392  0.020  1.392
 PH0  C8   N2    single    1.460  0.020  1.460
 PH0  C8   P     single    1.850  0.020  1.850
 PH0  C18  C17   aromatic  1.389  0.020  1.389
 PH0  C10  C21   single    1.537  0.020  1.537
 PH0  P    O5    double    1.496  0.020  1.496
 PH0  P    O1    single    1.616  0.020  1.616
 PH0  C21  C22   single    1.504  0.020  1.504
 PH0  C15  C16   aromatic  1.389  0.020  1.389
 PH0  C17  C16   aromatic  1.388  0.020  1.388
 PH0  C22  C23   aromatic  1.392  0.020  1.392
 PH0  C22  C27   aromatic  1.394  0.020  1.394
 PH0  C23  C24   aromatic  1.389  0.020  1.389
 PH0  C27  C26   aromatic  1.387  0.020  1.387
 PH0  C24  C25   aromatic  1.388  0.020  1.388
 PH0  C26  C25   aromatic  1.389  0.020  1.389
 PH0  O1   HO1   single    0.850  0.020  0.980
 PH0  C1   H11   single    0.970  0.020  1.090
 PH0  C1   H12A  single    0.970  0.020  1.090
 PH0  C3   H3    single    0.930  0.020  1.080
 PH0  C4   H4    single    0.930  0.020  1.080
 PH0  C5   H5    single    0.930  0.020  1.080
 PH0  C6   H6    single    0.930  0.020  1.080
 PH0  C7   H7    single    0.930  0.020  1.080
 PH0  C8   H8    single    0.970  0.020  1.090
 PH0  C9   H91   single    0.970  0.020  1.090
 PH0  C9   H92   single    0.970  0.020  1.090
 PH0  C10  H10   single    0.970  0.020  1.090
 PH0  C12  H12   single    0.970  0.020  1.090
 PH0  C13  H131  single    0.970  0.020  1.090
 PH0  C13  H132  single    0.970  0.020  1.090
 PH0  C15  H15   single    0.930  0.020  1.080
 PH0  C16  H16   single    0.930  0.020  1.080
 PH0  C17  H17   single    0.930  0.020  1.080
 PH0  C18  H18   single    0.930  0.020  1.080
 PH0  C19  H19   single    0.930  0.020  1.080
 PH0  N2   HN21  single    0.890  0.020  1.040
 PH0  N2   HN22  single    0.890  0.020  1.040
 PH0  C21  H211  single    0.970  0.020  1.090
 PH0  C21  H212  single    0.970  0.020  1.090
 PH0  C23  H23   single    0.930  0.020  1.080
 PH0  C24  H24   single    0.930  0.020  1.080
 PH0  C25  H25   single    0.930  0.020  1.080
 PH0  C26  H26   single    0.930  0.020  1.080
 PH0  C27  H27   single    0.930  0.020  1.080
 PH0  N1   HN1   single    0.860  0.020  1.020
 PH0  O3   HO3   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
 PH0  HO1   O1   P     105.60  3.000
 PH0  H12A  C1   H11   106.96  3.000
 PH0  H12A  C1   C8    109.58  3.000
 PH0  H11   C1   C8    108.94  3.000
 PH0  H12A  C1   C2    109.58  3.000
 PH0  H11   C1   C2    109.16  3.000
 PH0  C8    C1   C2    112.46  3.000
 PH0  C7    C2   C3    118.64  3.000
 PH0  C7    C2   C1    121.09  3.000
 PH0  C3    C2   C1    120.27  3.000
 PH0  H3    C3   C4    119.66  3.000
 PH0  H3    C3   C2    119.56  3.000
 PH0  C4    C3   C2    120.77  3.000
 PH0  H4    C4   C5    120.10  3.000
 PH0  H4    C4   C3    119.76  3.000
 PH0  C5    C4   C3    120.13  3.000
 PH0  H5    C5   C6    120.18  3.000
 PH0  H5    C5   C4    120.23  3.000
 PH0  C6    C5   C4    119.60  3.000
 PH0  H6    C6   C7    119.73  3.000
 PH0  H6    C6   C5    120.17  3.000
 PH0  C7    C6   C5    120.10  3.000
 PH0  H7    C7   C6    119.54  3.000
 PH0  H7    C7   C2    119.70  3.000
 PH0  C6    C7   C2    120.76  3.000
 PH0  H8    C8   N2    113.59  3.000
 PH0  H8    C8   P     107.85  3.000
 PH0  N2    C8   P     103.90  3.000
 PH0  H8    C8   C1    108.98  3.000
 PH0  P     C8   C1    112.02  3.000
 PH0  N2    C8   C1    110.44  3.000
 PH0  H92   C9   H91   106.98  3.000
 PH0  H92   C9   P     108.06  3.000
 PH0  H91   C9   P     107.02  3.000
 PH0  H92   C9   C10   110.02  3.000
 PH0  H91   C9   C10   109.98  3.000
 PH0  P     C9   C10   114.48  3.000
 PH0  H10   C10  C21   108.47  3.000
 PH0  H10   C10  C11   109.36  3.000
 PH0  C21   C10  C11   109.09  3.000
 PH0  H10   C10  C9    109.50  3.000
 PH0  C21   C10  C9    113.14  3.000
 PH0  C11   C10  C9    107.24  3.000
 PH0  N1    C11  O2    123.71  3.000
 PH0  N1    C11  C10   115.05  3.000
 PH0  O2    C11  C10   121.24  3.000
 PH0  H12   C12  N1    107.65  3.000
 PH0  H12   C12  C20   106.36  3.000
 PH0  N1    C12  C20   113.81  3.000
 PH0  H12   C12  C13   108.26  3.000
 PH0  N1    C12  C13   110.66  3.000
 PH0  C20   C12  C13   109.85  3.000
 PH0  H132  C13  H131  107.24  3.000
 PH0  H132  C13  C14   110.90  3.000
 PH0  H131  C13  C14   110.19  3.000
 PH0  H132  C13  C12   108.60  3.000
 PH0  H131  C13  C12   109.41  3.000
 PH0  C14   C13  C12   110.42  3.000
 PH0  C19   C14  C15   118.59  3.000
 PH0  C15   C14  C13   120.73  3.000
 PH0  C19   C14  C13   120.61  3.000
 PH0  H15   C15  C16   119.51  3.000
 PH0  H15   C15  C14   119.60  3.000
 PH0  C16   C15  C14   120.88  3.000
 PH0  H16   C16  C17   120.33  3.000
 PH0  H16   C16  C15   119.65  3.000
 PH0  C17   C16  C15   120.03  3.000
 PH0  H17   C17  C18   120.04  3.000
 PH0  H17   C17  C16   120.37  3.000
 PH0  C18   C17  C16   119.60  3.000
 PH0  H18   C18  C19   119.84  3.000
 PH0  H18   C18  C17   120.03  3.000
 PH0  C19   C18  C17   120.13  3.000
 PH0  H19   C19  C18   119.56  3.000
 PH0  H19   C19  C14   119.66  3.000
 PH0  C18   C19  C14   120.78  3.000
 PH0  O4    C20  O3    124.36  3.000
 PH0  O3    C20  C12   113.61  3.000
 PH0  O4    C20  C12   122.02  3.000
 PH0  O5    P    C9    114.82  3.000
 PH0  O5    P    C8    113.01  3.000
 PH0  C9    P    C8    109.45  3.000
 PH0  O5    P    O1    114.96  3.000
 PH0  C8    P    O1     99.75  3.000
 PH0  C9    P    O1    103.46  3.000
 PH0  HN22  N2   HN21  106.25  3.000
 PH0  HN22  N2   C8    110.79  3.000
 PH0  HN21  N2   C8    110.64  3.000
 PH0  H212  C21  H211  106.88  3.000
 PH0  H212  C21  C22   110.29  3.000
 PH0  H211  C21  C22   110.37  3.000
 PH0  H212  C21  C10   109.07  3.000
 PH0  H211  C21  C10   108.69  3.000
 PH0  C22   C21  C10   111.42  3.000
 PH0  C27   C22  C23   118.52  3.000
 PH0  C27   C22  C21   120.23  3.000
 PH0  C23   C22  C21   121.20  3.000
 PH0  H23   C23  C24   119.72  3.000
 PH0  H23   C23  C22   119.48  3.000
 PH0  C24   C23  C22   120.80  3.000
 PH0  H24   C24  C25   120.03  3.000
 PH0  H24   C24  C23   119.80  3.000
 PH0  C25   C24  C23   120.16  3.000
 PH0  H25   C25  C26   120.22  3.000
 PH0  H25   C25  C24   120.22  3.000
 PH0  C26   C25  C24   119.56  3.000
 PH0  H26   C26  C27   119.85  3.000
 PH0  H26   C26  C25   120.08  3.000
 PH0  C27   C26  C25   120.06  3.000
 PH0  H27   C27  C26   119.68  3.000
 PH0  H27   C27  C22   119.44  3.000
 PH0  C26   C27  C22   120.88  3.000
 PH0  HN1   N1   C12   117.82  3.000
 PH0  HN1   N1   C11   118.21  3.000
 PH0  C12   N1   C11   123.57  3.000
 PH0  HO3   O3   C20   110.26  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
 PH0  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 PH0  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 PH0  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 PH0  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 PH0  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 PH0  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 PH0  CONST_07  C17  C18  C19  C14    0.00   0.0  0
 PH0  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 PH0  CONST_09  C18  C19  C14  C15    0.00   0.0  0
 PH0  CONST_10  C18  C17  C16  C15    0.00   0.0  0
 PH0  CONST_11  C19  C14  C15  C16    0.00   0.0  0
 PH0  CONST_12  C19  C18  C17  C16    0.00   0.0  0
 PH0  CONST_13  C25  C24  C23  C22    0.00   0.0  0
 PH0  CONST_14  C25  C26  C27  C22    0.00   0.0  0
 PH0  CONST_15  C26  C27  C22  C23    0.00   0.0  0
 PH0  CONST_16  C26  C25  C24  C23    0.00   0.0  0
 PH0  CONST_17  C27  C22  C23  C24    0.00   0.0  0
 PH0  CONST_18  C27  C26  C25  C24    0.00   0.0  0
 PH0  CONST_19  C4   C3   C2   C1   180.00   0.0  0
 PH0  CONST_20  C6   C7   C2   C1   180.00   0.0  0
 PH0  CONST_21  C18  C19  C14  C13  180.00   0.0  0
 PH0  CONST_22  C16  C15  C14  C13  180.00   0.0  0
 PH0  CONST_23  C24  C23  C22  C21  180.00   0.0  0
 PH0  CONST_24  C26  C27  C22  C21  180.00   0.0  0
 PH0  CONST_25  H4   C4   C3   C2   180.00   0.0  0
 PH0  CONST_26  H6   C6   C7   C2   180.00   0.0  0
 PH0  CONST_27  H5   C5   C4   C3   180.00   0.0  0
 PH0  CONST_28  H7   C7   C2   C3   180.00   0.0  0
 PH0  CONST_29  H3   C3   C4   C5   180.00   0.0  0
 PH0  CONST_30  H18  C18  C19  C14  180.00   0.0  0
 PH0  CONST_31  H16  C16  C15  C14  180.00   0.0  0
 PH0  CONST_32  H19  C19  C14  C15  180.00   0.0  0
 PH0  CONST_33  H17  C17  C16  C15  180.00   0.0  0
 PH0  CONST_34  H15  C15  C16  C17  180.00   0.0  0
 PH0  CONST_35  H24  C24  C23  C22  180.00   0.0  0
 PH0  CONST_36  H26  C26  C27  C22  180.00   0.0  0
 PH0  CONST_37  H27  C27  C22  C23  180.00   0.0  0
 PH0  CONST_38  H25  C25  C24  C23  180.00   0.0  0
 PH0  CONST_39  H23  C23  C24  C25  180.00   0.0  0
 PH0  CONST_40  C12  N1   C11  C10  180.00   0.0  0
 PH0  CONST_41  O2   C11  N1   C12    0.00   0.0  0
 PH0  CONST_42  HN1  N1   C11  C10    0.00   0.0  0
 PH0  CONST_43  HO3  O3   C20  C12  180.00   0.0  0
 PH0  Var_01    C8   C1   C2   C3   -71.81  30.0  2
 PH0  Var_02    C23  C22  C21  C10  -99.14  30.0  2
 PH0  Var_03    C19  C14  C13  C12  -80.52  30.0  2
 PH0  Var_04    C10  C9   P    O1    73.39  30.0  2

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
 PH0  chir_01  C8   C1   N2   P    positiv
 PH0  chir_02  C10  C21  C9   C11  positiv
 PH0  chir_03  C12  N1   C13  C20  negativ
 PH0  chir_04  P    C8   O5   O1   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
 PH0  plan-1  C1   0.020
 PH0  plan-1  C2   0.020
 PH0  plan-1  C3   0.020
 PH0  plan-1  C4   0.020
 PH0  plan-1  C5   0.020
 PH0  plan-1  C6   0.020
 PH0  plan-1  C7   0.020
 PH0  plan-1  H3   0.020
 PH0  plan-1  H4   0.020
 PH0  plan-1  H5   0.020
 PH0  plan-1  H6   0.020
 PH0  plan-1  H7   0.020
 PH0  plan-2  C13  0.020
 PH0  plan-2  C14  0.020
 PH0  plan-2  C15  0.020
 PH0  plan-2  C16  0.020
 PH0  plan-2  C17  0.020
 PH0  plan-2  C18  0.020
 PH0  plan-2  C19  0.020
 PH0  plan-2  H15  0.020
 PH0  plan-2  H16  0.020
 PH0  plan-2  H17  0.020
 PH0  plan-2  H18  0.020
 PH0  plan-2  H19  0.020
 PH0  plan-3  C21  0.020
 PH0  plan-3  C22  0.020
 PH0  plan-3  C23  0.020
 PH0  plan-3  C24  0.020
 PH0  plan-3  C25  0.020
 PH0  plan-3  C26  0.020
 PH0  plan-3  C27  0.020
 PH0  plan-3  H23  0.020
 PH0  plan-3  H24  0.020
 PH0  plan-3  H25  0.020
 PH0  plan-3  H26  0.020
 PH0  plan-3  H27  0.020
 PH0  plan-4  C10  0.020
 PH0  plan-4  C11  0.020
 PH0  plan-4  C12  0.020
 PH0  plan-4  O2   0.020
 PH0  plan-4  N1   0.020
 PH0  plan-4  HN1  0.020
 PH0  plan-5  C12  0.020
 PH0  plan-5  C20  0.020
 PH0  plan-5  O4   0.020
 PH0  plan-5  HO3  0.020
 PH0  plan-5  O3   0.020

