# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 23:43:04 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)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
 LFF  LFF  '(2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid'  ligand  69  35  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LFF
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
 LFF  C01   C  CH3    0  -0.661  14.8531  -22.5510  -22.8635
 LFF  C02   C  CH1    0  -0.231  13.4677  -22.2039  -23.3995
 LFF  C03   C  CH3    0  -0.675  13.4612  -22.2708  -24.9243
 LFF  C04   C  CH2    0  -0.471  12.4291  -23.1497  -22.7917
 LFF  C05   C  CH1    0  -0.199  10.9740  -22.7434  -23.0454
 LFF  N06   N  NH1    0  -0.628  10.6123  -21.6303  -22.2100
 LFF  C07   C  C      0   0.527   9.4054  -21.0469  -22.3022
 LFF  C08   C  CH3    0  -0.777   9.1553  -19.8992  -21.3594
 LFF  O09   O  O      0  -0.502   8.5716  -21.4178  -23.1185
 LFF  C10   C  C      0   0.562  10.0951  -23.9593  -22.7701
 LFF  O11   O  O      0  -0.491   9.7436  -24.2601  -21.6416
 LFF  N12   N  NH1    0  -0.621   9.8330  -24.6835  -23.8699
 LFF  C13   C  CH1    0  -0.358   9.4054  -26.0637  -23.8703
 LFF  C14   C  CH2    0  -0.490   8.1547  -26.2910  -24.7256
 LFF  C15   C  CR6    0   0.097   8.3029  -25.9373  -26.1793
 LFF  C16   C  CR16   0  -0.299   8.5924  -26.9167  -27.1286
 LFF  C17   C  CR16   0  -0.241   8.7502  -26.5862  -28.4674
 LFF  C18   C  CR16   0  -0.267   8.6255  -25.2656  -28.8807
 LFF  C19   C  CR16   0  -0.241   8.3344  -24.2812  -27.9460
 LFF  C20   C  CR16   0  -0.317   8.1693  -24.6171  -26.6081
 LFF  P21   P  P      0   1.224  10.8771  -27.1595  -24.2151
 LFF  O22   O  O      0  -0.799  10.3661  -28.5313  -24.6019
 LFF  O23   O  OP    -1  -0.789  11.8120  -27.0106  -23.0328
 LFF  C24   C  CH2    0  -0.740  11.7221  -26.3988  -25.6668
 LFF  C25   C  CH1    0  -0.345  12.9964  -27.1690  -26.0148
 LFF  C26   C  CH2    0  -0.493  13.5737  -26.6794  -27.3554
 LFF  C27   C  CR6    0   0.122  14.8081  -27.4290  -27.7720
 LFF  C28   C  CR16   0  -0.310  14.7056  -28.7048  -28.3248
 LFF  C29   C  CR16   0  -0.239  15.8395  -29.4196  -28.6830
 LFF  C30   C  CR16   0  -0.272  17.1007  -28.8682  -28.4913
 LFF  C31   C  CR16   0  -0.241  17.2156  -27.5980  -27.9438
 LFF  C32   C  CR16   0  -0.306  16.0768  -26.8860  -27.5872
 LFF  C33   C  C      0   0.572  14.0492  -26.9952  -24.9428
 LFF  O34   O  OH1    0  -0.591  14.4893  -28.1489  -24.4569
 LFF  O35   O  O      0  -0.441  14.5017  -25.9261  -24.6124
 LFF  H01   H  HCH3   0   0.224  14.9004  -22.4522  -21.7776
 LFF  H01A  H  HCH3   0   0.224  15.1179  -23.5790  -23.1193
 LFF  H01B  H  HCH3   0   0.225  15.6149  -21.8960  -23.2897
 LFF  H02   H  HCH1   0   0.221  13.2331  -21.1768  -23.0965
 LFF  H03   H  HCH3   0   0.225  12.4970  -21.9919  -25.3536
 LFF  H03A  H  HCH3   0   0.231  14.2076  -21.5954  -25.3458
 LFF  H03B  H  HCH3   0   0.229  13.6964  -23.2837  -25.2620
 LFF  H04   H  HCH2   0   0.269  12.5933  -24.1587  -23.1854
 LFF  H04A  H  HCH2   0   0.243  12.5764  -23.2252  -21.7088
 LFF  H05   H  HCH1   0   0.257  10.8554  -22.4505  -24.0937
 LFF  HN06  H  HNH1   0   0.403  11.2524  -21.3368  -21.4902
 LFF  H08   H  HCH3   0   0.265   8.2058  -20.0477  -20.8466
 LFF  H08A  H  HCH3   0   0.249   9.9378  -19.7711  -20.6139
 LFF  H08B  H  HCH3   0   0.268   9.0741  -18.9745  -21.9318
 LFF  HN12  H  HNH1   0   0.388  10.1628  -24.3167  -24.7480
 LFF  H13   H  HCH1   0   0.268   9.1324  -26.3098  -22.8413
 LFF  H14   H  HCH2   0   0.251   7.8751  -27.3403  -24.6276
 LFF  H14A  H  HCH2   0   0.248   7.3402  -25.7046  -24.2917
 LFF  H16   H  HCR6   0   0.248   8.7181  -27.9428  -26.8051
 LFF  H17   H  HCR6   0   0.251   8.9732  -27.3614  -29.1897
 LFF  H18   H  HCR6   0   0.252   8.7485  -25.0075  -29.9248
 LFF  H19   H  HCR6   0   0.252   8.2266  -23.2501  -28.2583
 LFF  H20   H  HCR6   0   0.249   7.9265  -23.8425  -25.8888
 LFF  H24   H  HCH2   0   0.268  11.0584  -26.4137  -26.5331
 LFF  H24A  H  HCH2   0   0.236  11.9830  -25.3555  -25.4729
 LFF  H25   H  HCH1   0   0.261  12.7552  -28.2307  -26.1106
 LFF  H26   H  HCH2   0   0.256  12.7938  -26.7986  -28.1112
 LFF  H26A  H  HCH2   0   0.251  13.7860  -25.6104  -27.2848
 LFF  H28   H  HCR6   0   0.246  13.7261  -29.1422  -28.4834
 LFF  H29   H  HCR6   0   0.253  15.7385  -30.4067  -29.1163
 LFF  H30   H  HCR6   0   0.253  17.9872  -29.4234  -28.7700
 LFF  H31   H  HCR6   0   0.253  18.1931  -27.1576  -27.7941
 LFF  H32   H  HCR6   0   0.247  16.1767  -25.8935  -27.1643
 LFF  HO34  H  HOH1   0   0.471  15.1801  -27.9833  -23.7977

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
 LFF  C02  C01   single    1.526  0.020  1.526
 LFF  C01  H01   single    0.970  0.020  1.090
 LFF  C01  H01A  single    0.970  0.020  1.090
 LFF  C01  H01B  single    0.970  0.020  1.090
 LFF  C03  C02   single    1.526  0.020  1.526
 LFF  C02  C04   single    1.531  0.020  1.531
 LFF  C02  H02   single    0.970  0.020  1.090
 LFF  C03  H03   single    0.970  0.020  1.090
 LFF  C03  H03A  single    0.970  0.020  1.090
 LFF  C03  H03B  single    0.970  0.020  1.090
 LFF  C05  C04   single    1.532  0.020  1.532
 LFF  C04  H04   single    0.970  0.020  1.090
 LFF  C04  H04A  single    0.970  0.020  1.090
 LFF  C05  C10   single    1.525  0.020  1.525
 LFF  C05  N06   single    1.438  0.020  1.438
 LFF  C05  H05   single    0.970  0.020  1.090
 LFF  C07  N06   single    1.344  0.020  1.344
 LFF  N06  HN06  single    0.860  0.020  1.020
 LFF  O09  C07   double    1.224  0.020  1.224
 LFF  C07  C08   single    1.506  0.020  1.506
 LFF  C08  H08   single    0.970  0.020  1.090
 LFF  C08  H08A  single    0.970  0.020  1.090
 LFF  C08  H08B  single    0.970  0.020  1.090
 LFF  N12  C10   single    1.343  0.020  1.343
 LFF  C10  O11   double    1.220  0.020  1.220
 LFF  N12  C13   single    1.445  0.020  1.445
 LFF  N12  HN12  single    0.860  0.020  1.020
 LFF  C14  C13   single    1.532  0.020  1.532
 LFF  P21  C13   single    1.867  0.020  1.867
 LFF  C13  H13   single    0.970  0.020  1.090
 LFF  C15  C14   single    1.503  0.020  1.503
 LFF  C14  H14   single    0.970  0.020  1.090
 LFF  C14  H14A  single    0.970  0.020  1.090
 LFF  C16  C15   aromatic  1.394  0.020  1.394
 LFF  C15  C20   aromatic  1.395  0.020  1.395
 LFF  C17  C16   aromatic  1.388  0.020  1.388
 LFF  C16  H16   single    0.930  0.020  1.080
 LFF  C17  C18   aromatic  1.389  0.020  1.389
 LFF  C17  H17   single    0.930  0.020  1.080
 LFF  C18  C19   aromatic  1.388  0.020  1.388
 LFF  C18  H18   single    0.930  0.020  1.080
 LFF  C19  C20   aromatic  1.389  0.020  1.389
 LFF  C19  H19   single    0.930  0.020  1.080
 LFF  C20  H20   single    0.930  0.020  1.080
 LFF  C24  P21   single    1.844  0.020  1.844
 LFF  P21  O22   double    1.514  0.020  1.514
 LFF  P21  O23   single    1.515  0.020  1.515
 LFF  C25  C24   single    1.529  0.020  1.529
 LFF  C24  H24   single    0.970  0.020  1.090
 LFF  C24  H24A  single    0.970  0.020  1.090
 LFF  C26  C25   single    1.539  0.020  1.539
 LFF  C25  C33   single    1.513  0.020  1.513
 LFF  C25  H25   single    0.970  0.020  1.090
 LFF  C27  C26   single    1.503  0.020  1.503
 LFF  C26  H26   single    0.970  0.020  1.090
 LFF  C26  H26A  single    0.970  0.020  1.090
 LFF  C32  C27   aromatic  1.392  0.020  1.392
 LFF  C28  C27   aromatic  1.394  0.020  1.394
 LFF  C29  C28   aromatic  1.387  0.020  1.387
 LFF  C28  H28   single    0.930  0.020  1.080
 LFF  C30  C29   aromatic  1.390  0.020  1.390
 LFF  C29  H29   single    0.930  0.020  1.080
 LFF  C30  C31   aromatic  1.388  0.020  1.388
 LFF  C30  H30   single    0.930  0.020  1.080
 LFF  C31  C32   aromatic  1.390  0.020  1.390
 LFF  C31  H31   single    0.930  0.020  1.080
 LFF  C32  H32   single    0.930  0.020  1.080
 LFF  C33  O35   double    1.207  0.020  1.207
 LFF  C33  O34   single    1.327  0.020  1.327
 LFF  O34  HO34  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
 LFF  H01B  C01  H01A  107.72  3.000
 LFF  H01B  C01  H01   107.70  3.000
 LFF  H01A  C01  H01   107.92  3.000
 LFF  H01B  C01  C02   111.11  3.000
 LFF  H01A  C01  C02   110.62  3.000
 LFF  H01   C01  C02   111.61  3.000
 LFF  H02   C02  C04   108.91  3.000
 LFF  H02   C02  C03   108.44  3.000
 LFF  C04   C02  C03   111.52  3.000
 LFF  H02   C02  C01   108.08  3.000
 LFF  C04   C02  C01   109.64  3.000
 LFF  C03   C02  C01   110.17  3.000
 LFF  H03B  C03  H03A  107.87  3.000
 LFF  H03B  C03  H03   107.77  3.000
 LFF  H03A  C03  H03   107.10  3.000
 LFF  H03B  C03  C02   110.38  3.000
 LFF  H03A  C03  C02   110.85  3.000
 LFF  H03   C03  C02   112.67  3.000
 LFF  H04A  C04  H04   105.76  3.000
 LFF  H04A  C04  C05   108.04  3.000
 LFF  H04   C04  C05   109.10  3.000
 LFF  H04A  C04  C02   110.12  3.000
 LFF  H04   C04  C02   108.95  3.000
 LFF  C05   C04  C02   114.51  3.000
 LFF  H05   C05  C10   108.89  3.000
 LFF  H05   C05  N06   108.78  3.000
 LFF  C10   C05  N06   111.55  3.000
 LFF  H05   C05  C04   109.41  3.000
 LFF  N06   C05  C04   110.37  3.000
 LFF  C10   C05  C04   107.81  3.000
 LFF  HN06  N06  C07   119.57  3.000
 LFF  HN06  N06  C05   118.75  3.000
 LFF  C07   N06  C05   121.48  3.000
 LFF  O09   C07  C08   122.35  3.000
 LFF  C08   C07  N06   115.92  3.000
 LFF  O09   C07  N06   121.73  3.000
 LFF  H08B  C08  H08A  108.25  3.000
 LFF  H08B  C08  H08   107.33  3.000
 LFF  H08A  C08  H08   108.69  3.000
 LFF  H08B  C08  C07   109.26  3.000
 LFF  H08A  C08  C07   113.52  3.000
 LFF  H08   C08  C07   109.60  3.000
 LFF  N12   C10  O11   124.65  3.000
 LFF  O11   C10  C05   121.98  3.000
 LFF  N12   C10  C05   113.24  3.000
 LFF  HN12  N12  C13   116.40  3.000
 LFF  HN12  N12  C10   116.99  3.000
 LFF  C13   N12  C10   124.98  3.000
 LFF  H13   C13  P21   103.81  3.000
 LFF  H13   C13  C14   106.76  3.000
 LFF  P21   C13  C14   116.95  3.000
 LFF  H13   C13  N12   106.79  3.000
 LFF  P21   C13  N12   109.11  3.000
 LFF  C14   C13  N12   112.55  3.000
 LFF  H14A  C14  H14   106.82  3.000
 LFF  H14A  C14  C15   109.33  3.000
 LFF  H14   C14  C15   109.79  3.000
 LFF  H14A  C14  C13   107.88  3.000
 LFF  H14   C14  C13   107.57  3.000
 LFF  C15   C14  C13   115.11  3.000
 LFF  C20   C15  C16   118.40  3.000
 LFF  C20   C15  C14   120.70  3.000
 LFF  C16   C15  C14   120.90  3.000
 LFF  H16   C16  C17   120.03  3.000
 LFF  H16   C16  C15   119.09  3.000
 LFF  C17   C16  C15   120.87  3.000
 LFF  H17   C17  C18   120.04  3.000
 LFF  H17   C17  C16   119.76  3.000
 LFF  C18   C17  C16   120.20  3.000
 LFF  H18   C18  C19   120.27  3.000
 LFF  H18   C18  C17   120.22  3.000
 LFF  C19   C18  C17   119.51  3.000
 LFF  H19   C19  C20   119.74  3.000
 LFF  H19   C19  C18   120.13  3.000
 LFF  C20   C19  C18   120.12  3.000
 LFF  H20   C20  C19   119.51  3.000
 LFF  H20   C20  C15   119.58  3.000
 LFF  C19   C20  C15   120.90  3.000
 LFF  C24   P21  O23   106.93  3.000
 LFF  O23   P21  O22   119.79  3.000
 LFF  C24   P21  O22   109.10  3.000
 LFF  O23   P21  C13   106.54  3.000
 LFF  O22   P21  C13   108.23  3.000
 LFF  C24   P21  C13   105.34  3.000
 LFF  H24A  C24  H24   107.40  3.000
 LFF  H24A  C24  C25   108.80  3.000
 LFF  H24   C24  C25   108.62  3.000
 LFF  H24A  C24  P21   111.32  3.000
 LFF  H24   C24  P21   109.92  3.000
 LFF  C25   C24  P21   110.69  3.000
 LFF  H25   C25  C33   109.11  3.000
 LFF  H25   C25  C26   108.38  3.000
 LFF  C33   C25  C26   108.64  3.000
 LFF  H25   C25  C24   108.98  3.000
 LFF  C33   C25  C24   111.16  3.000
 LFF  C26   C25  C24   110.52  3.000
 LFF  H26A  C26  H26   106.87  3.000
 LFF  H26A  C26  C27   110.27  3.000
 LFF  H26   C26  C27   109.88  3.000
 LFF  H26A  C26  C25   109.14  3.000
 LFF  H26   C26  C25   107.46  3.000
 LFF  C27   C26  C25   113.00  3.000
 LFF  C32   C27  C28   118.46  3.000
 LFF  C28   C27  C26   120.39  3.000
 LFF  C32   C27  C26   121.13  3.000
 LFF  H28   C28  C29   119.51  3.000
 LFF  H28   C28  C27   119.57  3.000
 LFF  C29   C28  C27   120.91  3.000
 LFF  H29   C29  C30   120.10  3.000
 LFF  H29   C29  C28   119.79  3.000
 LFF  C30   C29  C28   120.11  3.000
 LFF  H30   C30  C31   120.21  3.000
 LFF  H30   C30  C29   120.28  3.000
 LFF  C31   C30  C29   119.51  3.000
 LFF  H31   C31  C32   119.74  3.000
 LFF  H31   C31  C30   120.10  3.000
 LFF  C32   C31  C30   120.16  3.000
 LFF  H32   C32  C31   119.60  3.000
 LFF  H32   C32  C27   119.55  3.000
 LFF  C31   C32  C27   120.85  3.000
 LFF  O35   C33  O34   123.05  3.000
 LFF  O34   C33  C25   112.99  3.000
 LFF  O35   C33  C25   123.83  3.000
 LFF  HO34  O34  C33   109.69  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
 LFF  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 LFF  CONST_02  C18   C19  C20  C15     0.00   0.0  0
 LFF  CONST_03  C19   C20  C15  C16     0.00   0.0  0
 LFF  CONST_04  C19   C18  C17  C16     0.00   0.0  0
 LFF  CONST_05  C20   C15  C16  C17     0.00   0.0  0
 LFF  CONST_06  C20   C19  C18  C17     0.00   0.0  0
 LFF  CONST_07  C30   C31  C32  C27     0.00   0.0  0
 LFF  CONST_08  C30   C29  C28  C27     0.00   0.0  0
 LFF  CONST_09  C31   C32  C27  C28     0.00   0.0  0
 LFF  CONST_10  C31   C30  C29  C28     0.00   0.0  0
 LFF  CONST_11  C32   C27  C28  C29     0.00   0.0  0
 LFF  CONST_12  C32   C31  C30  C29     0.00   0.0  0
 LFF  CONST_13  C17   C16  C15  C14   180.00   0.0  0
 LFF  CONST_14  C19   C20  C15  C14   180.00   0.0  0
 LFF  CONST_15  C31   C32  C27  C26   180.00   0.0  0
 LFF  CONST_16  C29   C28  C27  C26   180.00   0.0  0
 LFF  CONST_17  H17   C17  C16  C15   180.00   0.0  0
 LFF  CONST_18  H19   C19  C20  C15   180.00   0.0  0
 LFF  CONST_19  H20   C20  C15  C16   180.00   0.0  0
 LFF  CONST_20  H18   C18  C17  C16   180.00   0.0  0
 LFF  CONST_21  H16   C16  C17  C18   180.00   0.0  0
 LFF  CONST_22  H31   C31  C32  C27   180.00   0.0  0
 LFF  CONST_23  H29   C29  C28  C27   180.00   0.0  0
 LFF  CONST_24  H32   C32  C27  C28   180.00   0.0  0
 LFF  CONST_25  H30   C30  C29  C28   180.00   0.0  0
 LFF  CONST_26  H28   C28  C29  C30   180.00   0.0  0
 LFF  CONST_28  O09   C07  N06  C05     0.00   0.0  0
 LFF  CONST_29  C08   C07  N06  C05   180.00   0.0  0
 LFF  CONST_31  HN12  N12  C10  C05     0.00   0.0  0
 LFF  CONST_32  HN06  N06  C07  C08     0.00   0.0  0
 LFF  CONST_33  HO34  O34  C33  C25   180.00   0.0  0
 LFF  Var_01    C16   C15  C14  C13    97.16  30.0  2
 LFF  Var_02    C32   C27  C26  C25  -100.83  30.0  2
 LFF  Var_03    C05   C04  C02  C01   169.18  30.0  3
 LFF  Var_04    C25   C24  P21  C13   177.24  30.0  2
 LFF  Var_05    H03   C03  C02  C01  -177.81  30.0  3
 LFF  Var_06    H01   C01  C02  C03   176.59  30.0  3
 LFF  Var_07    H08   C08  C07  N06  -130.01  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
 LFF  chir_01  C05  C04  C10  N06  negativ
 LFF  chir_02  C13  P21  N12  C14  negativ
 LFF  chir_03  C25  C33  C26  C24  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
 LFF  plan-1  C14   0.020
 LFF  plan-1  C15   0.020
 LFF  plan-1  C16   0.020
 LFF  plan-1  C17   0.020
 LFF  plan-1  C18   0.020
 LFF  plan-1  C19   0.020
 LFF  plan-1  C20   0.020
 LFF  plan-1  H16   0.020
 LFF  plan-1  H17   0.020
 LFF  plan-1  H18   0.020
 LFF  plan-1  H19   0.020
 LFF  plan-1  H20   0.020
 LFF  plan-2  C26   0.020
 LFF  plan-2  C27   0.020
 LFF  plan-2  C28   0.020
 LFF  plan-2  C29   0.020
 LFF  plan-2  C30   0.020
 LFF  plan-2  C31   0.020
 LFF  plan-2  C32   0.020
 LFF  plan-2  H28   0.020
 LFF  plan-2  H29   0.020
 LFF  plan-2  H30   0.020
 LFF  plan-2  H31   0.020
 LFF  plan-2  H32   0.020
 LFF  plan-3  C05   0.020
 LFF  plan-3  N06   0.020
 LFF  plan-3  C07   0.020
 LFF  plan-3  C08   0.020
 LFF  plan-3  O09   0.020
 LFF  plan-3  HN06  0.020
 LFF  plan-4  C05   0.020
 LFF  plan-4  C10   0.020
 LFF  plan-4  O11   0.020
 LFF  plan-4  N12   0.020
 LFF  plan-4  C13   0.020
 LFF  plan-4  HN12  0.020
 LFF  plan-5  C25   0.020
 LFF  plan-5  C33   0.020
 LFF  plan-5  O34   0.020
 LFF  plan-5  O35   0.020
 LFF  plan-5  HO34  0.020

