# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 11:21:19 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(phenylcarbonyl)-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
#
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
 F20  F20  N-(phenylcarbonyl)-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide  ligand  67  39  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F20
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
 F20  C1    C  CH1   0  -0.602  -4.6953  -1.8103   0.6926
 F20  C2    C  CH2   0  -0.592  -4.8430  -2.7467  -0.5060
 F20  C3    C  C     0   0.565  -6.1055  -2.3942  -1.2616
 F20  N4    N  NC1   0  -0.783  -6.9312  -1.6451  -0.4644
 F20  S5    S  S     0   1.411  -6.4297  -1.4718   1.1295
 F20  O6    O  OS    0  -0.634  -6.9557  -2.5547   1.9406
 F20  O7    O  OS    0  -0.621  -6.6727  -0.1078   1.5516
 F20  O9    O  O     0  -0.419  -6.3661  -2.7200  -2.3928
 F20  C11   C  CR6   0   0.185  -3.9649  -0.5242   0.4468
 F20  C12   C  CR16  0  -0.271  -3.2601   0.0570   1.4942
 F20  C13   C  CR16  0  -0.313  -2.5771   1.2499   1.3116
 F20  C14   C  CR6   0   0.141  -2.5858   1.8932   0.0789
 F20  C15   C  CR16  0  -0.278  -3.2964   1.3096  -0.9671
 F20  C16   C  CR16  0  -0.288  -3.9784   0.1181  -0.7884
 F20  C21   C  CH2   0  -0.566  -1.8202   3.1683  -0.1374
 F20  C22   C  CH1   0  -0.175  -0.5334   2.9391  -0.9408
 F20  C25   C  C     0   0.515   0.1813   4.2810  -1.1401
 F20  O26   O  O     0  -0.475   1.0020   4.6887  -0.3361
 F20  N27   N  NH2   0  -0.798  -0.2191   4.9633  -2.2183
 F20  N45   N  NH1   0  -0.637   0.3253   2.0177  -0.2470
 F20  C47   C  C     0   0.577   1.4841   1.6145  -0.7883
 F20  C48   C  CH1   0  -0.219   2.4189   0.8772   0.1592
 F20  O49   O  O     0  -0.480   1.7967   1.8587  -1.9428
 F20  N51   N  NH1   0  -0.649   3.2448  -0.0284  -0.5886
 F20  C4    C  CH2   0  -0.518   3.2658   1.9207   0.9226
 F20  C5    C  CR6   0   0.144   4.2320   1.2586   1.8596
 F20  C30   C  CR16  0  -0.308   5.5313   0.9666   1.4543
 F20  C31   C  CR16  0  -0.240   6.4085   0.3030   2.3021
 F20  C6    C  CR16  0  -0.271   5.9962  -0.0744   3.5728
 F20  C33   C  CR16  0  -0.242   4.7032   0.2171   3.9895
 F20  C34   C  CR16  0  -0.296   3.8295   0.8762   3.1369
 F20  C67   C  C     0   0.544   3.4968  -1.2953  -0.2076
 F20  O70   O  O     0  -0.478   2.9562  -1.8297   0.7490
 F20  C71   C  CR6   0  -0.029   4.4800  -2.0378  -1.0541
 F20  C74   C  CR16  0  -0.271   4.3658  -3.4240  -1.1355
 F20  C75   C  CR16  0  -0.242   5.2588  -4.1565  -1.9017
 F20  C76   C  CR16  0  -0.251   6.2899  -3.5137  -2.5758
 F20  C77   C  CR16  0  -0.242   6.4225  -2.1352  -2.4815
 F20  C78   C  CR16  0  -0.294   5.5197  -1.3993  -1.7272
 F20  H1    H  HCH1  0   0.369  -4.2734  -2.3284   1.5548
 F20  H2C1  H  HCH2  0   0.327  -3.9766  -2.7007  -1.1639
 F20  H2C2  H  HCH2  0   0.342  -4.9382  -3.7810  -0.1667
 F20  H4    H  HNC1  0   0.451  -7.8712  -1.3838  -0.7451
 F20  H12   H  HCR6  0   0.266  -3.2367  -0.4273   2.4628
 F20  H13   H  HCR6  0   0.262  -2.0354   1.6848   2.1434
 F20  H15   H  HCR6  0   0.259  -3.3194   1.7908  -1.9376
 F20  H16   H  HCR6  0   0.260  -4.5119  -0.2983  -1.6331
 F20  H211  H  HCH2  0   0.279  -1.5704   3.6260   0.8234
 F20  H212  H  HCH2  0   0.289  -2.4370   3.8874  -0.6794
 F20  H22   H  HCH1  0   0.288  -0.7971   2.5178  -1.9156
 F20  H271  H  HNH2  0   0.406   0.1486   5.8806  -2.4114
 F20  H272  H  HNH2  0   0.410  -0.8530   4.5694  -2.8923
 F20  H45   H  HNH1  0   0.406   0.1581   1.8420   0.7316
 F20  H48   H  HCH1  0   0.293   1.8405   0.2948   0.8786
 F20  H51   H  HNH1  0   0.403   3.6446   0.3215  -1.4454
 F20  H4C1  H  HCH2  0   0.265   3.7994   2.5393   0.1968
 F20  H4C2  H  HCH2  0   0.266   2.5926   2.5851   1.4688
 F20  H30   H  HCR6  0   0.248   5.8633   1.2644   0.4664
 F20  H31   H  HCR6  0   0.252   7.4154   0.0831   1.9707
 F20  H6    H  HCR6  0   0.253   6.6789  -0.5897   4.2363
 F20  H33   H  HCR6  0   0.253   4.3762  -0.0699   4.9807
 F20  H34   H  HCR6  0   0.245   2.8212   1.0971   3.4689
 F20  H74   H  HCR6  0   0.260   3.5683  -3.9298  -0.6077
 F20  H75   H  HCR6  0   0.263   5.1517  -5.2311  -1.9713
 F20  H76   H  HCR6  0   0.264   6.9913  -4.0869  -3.1679
 F20  H77   H  HCR6  0   0.265   7.2329  -1.6298  -2.9896
 F20  H78   H  HCR6  0   0.258   5.6553  -0.3274  -1.6510

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
 F20  C1   C2    single    1.528  0.020  1.528
 F20  C1   S5    single    1.820  0.020  1.820
 F20  C1   C11   single    1.499  0.020  1.499
 F20  C1   H1    single    0.970  0.020  1.090
 F20  C2   C3    single    1.513  0.020  1.513
 F20  C2   H2C1  single    0.970  0.020  1.090
 F20  C2   H2C2  single    0.970  0.020  1.090
 F20  C3   N4    single    1.371  0.020  1.371
 F20  C3   O9    double    1.206  0.020  1.206
 F20  N4   S5    single    1.680  0.020  1.680
 F20  N4   H4    single    0.860  0.020  1.020
 F20  S5   O6    double    1.452  0.020  1.452
 F20  S5   O7    double    1.448  0.020  1.448
 F20  C11  C12   aromatic  1.390  0.020  1.390
 F20  C11  C16   aromatic  1.392  0.020  1.392
 F20  C12  C13   aromatic  1.387  0.020  1.387
 F20  C12  H12   single    0.930  0.020  1.080
 F20  C13  C14   aromatic  1.390  0.020  1.390
 F20  C13  H13   single    0.930  0.020  1.080
 F20  C14  C15   aromatic  1.393  0.020  1.393
 F20  C14  C21   single    1.503  0.020  1.503
 F20  C15  C16   aromatic  1.385  0.020  1.385
 F20  C15  H15   single    0.930  0.020  1.080
 F20  C16  H16   single    0.930  0.020  1.080
 F20  C21  C22   single    1.534  0.020  1.534
 F20  C21  H211  single    0.970  0.020  1.090
 F20  C21  H212  single    0.970  0.020  1.090
 F20  C22  C25   single    1.533  0.020  1.533
 F20  C22  N45   single    1.438  0.020  1.438
 F20  C22  H22   single    0.970  0.020  1.090
 F20  C25  O26   double    1.219  0.020  1.219
 F20  C25  N27   single    1.337  0.020  1.337
 F20  N27  H271  single    0.860  0.020  1.020
 F20  N27  H272  single    0.860  0.020  1.020
 F20  N45  C47   single    1.341  0.020  1.341
 F20  N45  H45   single    0.860  0.020  1.020
 F20  C47  C48   single    1.522  0.020  1.522
 F20  C47  O49   double    1.221  0.020  1.221
 F20  C48  N51   single    1.436  0.020  1.436
 F20  C48  C4    single    1.546  0.020  1.546
 F20  C48  H48   single    0.970  0.020  1.090
 F20  N51  C67   single    1.347  0.020  1.347
 F20  N51  H51   single    0.860  0.020  1.020
 F20  C4   C5    single    1.500  0.020  1.500
 F20  C4   H4C1  single    0.970  0.020  1.090
 F20  C4   H4C2  single    0.970  0.020  1.090
 F20  C5   C30   aromatic  1.392  0.020  1.392
 F20  C5   C34   aromatic  1.393  0.020  1.393
 F20  C30  C31   aromatic  1.389  0.020  1.389
 F20  C30  H30   single    0.930  0.020  1.080
 F20  C31  C6    aromatic  1.388  0.020  1.388
 F20  C31  H31   single    0.930  0.020  1.080
 F20  C6   C33   aromatic  1.389  0.020  1.389
 F20  C6   H6    single    0.930  0.020  1.080
 F20  C33  C34   aromatic  1.387  0.020  1.387
 F20  C33  H33   single    0.930  0.020  1.080
 F20  C34  H34   single    0.930  0.020  1.080
 F20  C67  O70   double    1.222  0.020  1.222
 F20  C67  C71   single    1.495  0.020  1.495
 F20  C71  C74   aromatic  1.393  0.020  1.393
 F20  C71  C78   aromatic  1.393  0.020  1.393
 F20  C74  C75   aromatic  1.386  0.020  1.386
 F20  C74  H74   single    0.930  0.020  1.080
 F20  C75  C76   aromatic  1.389  0.020  1.389
 F20  C75  H75   single    0.930  0.020  1.080
 F20  C76  C77   aromatic  1.388  0.020  1.388
 F20  C76  H76   single    0.930  0.020  1.080
 F20  C77  C78   aromatic  1.388  0.020  1.388
 F20  C77  H77   single    0.930  0.020  1.080
 F20  C78  H78   single    0.930  0.020  1.080

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
 F20  H1    C1   C11   110.40  3.000
 F20  H1    C1   S5    105.49  3.000
 F20  C11   C1   S5    110.12  3.000
 F20  H1    C1   C2    111.48  3.000
 F20  C11   C1   C2    116.37  3.000
 F20  S5    C1   C2    102.13  3.000
 F20  H2C2  C2   H2C1  107.27  3.000
 F20  H2C2  C2   C3    107.63  3.000
 F20  H2C1  C2   C3    110.63  3.000
 F20  H2C2  C2   C1    110.18  3.000
 F20  H2C1  C2   C1    111.78  3.000
 F20  C3    C2   C1    109.24  3.000
 F20  O9    C3   N4    124.27  3.000
 F20  O9    C3   C2    125.88  3.000
 F20  N4    C3   C2    109.85  3.000
 F20  H4    N4   S5    120.81  3.000
 F20  H4    N4   C3    122.52  3.000
 F20  S5    N4   C3    115.37  3.000
 F20  O7    S5   O6    118.62  3.000
 F20  O7    S5   N4    108.88  3.000
 F20  O6    S5   N4    110.19  3.000
 F20  O7    S5   C1    113.88  3.000
 F20  O6    S5   C1    109.92  3.000
 F20  N4    S5   C1     92.15  3.000
 F20  C16   C11  C12   118.73  3.000
 F20  C16   C11  C1    122.44  3.000
 F20  C12   C11  C1    118.83  3.000
 F20  H12   C12  C13   119.45  3.000
 F20  H12   C12  C11   119.86  3.000
 F20  C13   C12  C11   120.68  3.000
 F20  H13   C13  C14   119.87  3.000
 F20  H13   C13  C12   119.36  3.000
 F20  C14   C13  C12   120.77  3.000
 F20  C21   C14  C15   120.48  3.000
 F20  C21   C14  C13   121.13  3.000
 F20  C15   C14  C13   118.37  3.000
 F20  H15   C15  C16   119.16  3.000
 F20  H15   C15  C14   119.84  3.000
 F20  C16   C15  C14   121.00  3.000
 F20  H16   C16  C15   118.24  3.000
 F20  H16   C16  C11   121.32  3.000
 F20  C15   C16  C11   120.44  3.000
 F20  H212  C21  H211  106.84  3.000
 F20  H212  C21  C22   108.20  3.000
 F20  H211  C21  C22   109.34  3.000
 F20  H212  C21  C14   110.03  3.000
 F20  H211  C21  C14   110.19  3.000
 F20  C22   C21  C14   112.08  3.000
 F20  H22   C22  N45   109.09  3.000
 F20  H22   C22  C25   109.48  3.000
 F20  N45   C22  C25   110.19  3.000
 F20  H22   C22  C21   108.78  3.000
 F20  N45   C22  C21   110.12  3.000
 F20  C25   C22  C21   109.16  3.000
 F20  N27   C25  O26   124.25  3.000
 F20  N27   C25  C22   114.31  3.000
 F20  O26   C25  C22   121.38  3.000
 F20  H272  N27  H271  117.28  3.000
 F20  H272  N27  C25   121.96  3.000
 F20  H271  N27  C25   120.67  3.000
 F20  H45   N45  C47   118.87  3.000
 F20  H45   N45  C22   118.75  3.000
 F20  C47   N45  C22   120.92  3.000
 F20  O49   C47  C48   121.91  3.000
 F20  O49   C47  N45   122.88  3.000
 F20  C48   C47  N45   115.16  3.000
 F20  H48   C48  C4    108.97  3.000
 F20  H48   C48  N51   108.15  3.000
 F20  C4    C48  N51   111.58  3.000
 F20  H48   C48  C47   110.09  3.000
 F20  C4    C48  C47   108.48  3.000
 F20  N51   C48  C47   109.56  3.000
 F20  H51   N51  C67   119.53  3.000
 F20  H51   N51  C48   116.86  3.000
 F20  C67   N51  C48   123.62  3.000
 F20  H4C2  C4   H4C1  106.78  3.000
 F20  H4C2  C4   C5    110.68  3.000
 F20  H4C1  C4   C5    110.50  3.000
 F20  H4C2  C4   C48   108.66  3.000
 F20  H4C1  C4   C48   108.77  3.000
 F20  C5    C4   C48   111.31  3.000
 F20  C34   C5   C30   118.63  3.000
 F20  C34   C5   C4    120.53  3.000
 F20  C30   C5   C4    120.79  3.000
 F20  H30   C30  C31   119.62  3.000
 F20  H30   C30  C5    119.58  3.000
 F20  C31   C30  C5    120.80  3.000
 F20  H31   C31  C6    120.08  3.000
 F20  H31   C31  C30   119.84  3.000
 F20  C6    C31  C30   120.08  3.000
 F20  H6    C6   C33   120.19  3.000
 F20  H6    C6   C31   120.21  3.000
 F20  C33   C6   C31   119.60  3.000
 F20  H33   C33  C34   119.90  3.000
 F20  H33   C33  C6    120.01  3.000
 F20  C34   C33  C6    120.09  3.000
 F20  H34   C34  C33   119.62  3.000
 F20  H34   C34  C5    119.57  3.000
 F20  C33   C34  C5    120.81  3.000
 F20  C71   C67  O70   121.14  3.000
 F20  C71   C67  N51   115.47  3.000
 F20  O70   C67  N51   123.38  3.000
 F20  C78   C71  C74   119.26  3.000
 F20  C78   C71  C67   122.46  3.000
 F20  C74   C71  C67   118.25  3.000
 F20  H74   C74  C75   119.84  3.000
 F20  H74   C74  C71   119.80  3.000
 F20  C75   C74  C71   120.35  3.000
 F20  H75   C75  C76   120.11  3.000
 F20  H75   C75  C74   119.77  3.000
 F20  C76   C75  C74   120.12  3.000
 F20  H76   C76  C77   120.08  3.000
 F20  H76   C76  C75   120.09  3.000
 F20  C77   C76  C75   119.82  3.000
 F20  H77   C77  C78   119.66  3.000
 F20  H77   C77  C76   120.24  3.000
 F20  C78   C77  C76   120.10  3.000
 F20  H78   C78  C77   118.79  3.000
 F20  H78   C78  C71   120.86  3.000
 F20  C77   C78  C71   120.33  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
 F20  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 F20  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 F20  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 F20  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 F20  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 F20  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 F20  CONST_07  C6    C31  C30  C5      0.00   0.0  0
 F20  CONST_08  C6    C33  C34  C5      0.00   0.0  0
 F20  CONST_09  C33   C34  C5   C30     0.00   0.0  0
 F20  CONST_10  C33   C6   C31  C30     0.00   0.0  0
 F20  CONST_11  C34   C5   C30  C31     0.00   0.0  0
 F20  CONST_12  C34   C33  C6   C31     0.00   0.0  0
 F20  CONST_13  C76   C75  C74  C71     0.00   0.0  0
 F20  CONST_14  C76   C77  C78  C71     0.00   0.0  0
 F20  CONST_15  C77   C78  C71  C74     0.00   0.0  0
 F20  CONST_16  C77   C76  C75  C74     0.00   0.0  0
 F20  CONST_17  C78   C71  C74  C75     0.00   0.0  0
 F20  CONST_18  C78   C77  C76  C75     0.00   0.0  0
 F20  CONST_19  C13   C12  C11  C1    180.00   0.0  0
 F20  CONST_20  C15   C16  C11  C1    180.00   0.0  0
 F20  CONST_21  S5    N4   C3   C2      0.00   0.0  0
 F20  CONST_22  C21   C14  C13  C12   180.00   0.0  0
 F20  CONST_23  C21   C14  C15  C16   180.00   0.0  0
 F20  CONST_24  C31   C30  C5   C4    180.00   0.0  0
 F20  CONST_25  C33   C34  C5   C4    180.00   0.0  0
 F20  CONST_26  C75   C74  C71  C67   180.00   0.0  0
 F20  CONST_27  C77   C78  C71  C67   180.00   0.0  0
 F20  CONST_28  O9    C3   N4   S5    180.00   0.0  0
 F20  CONST_29  H12   C12  C11  C1      0.00   0.0  0
 F20  CONST_30  H16   C16  C11  C1      0.00   0.0  0
 F20  CONST_31  H13   C13  C12  C11   180.00   0.0  0
 F20  CONST_32  H15   C15  C16  C11   180.00   0.0  0
 F20  CONST_33  H31   C31  C30  C5    180.00   0.0  0
 F20  CONST_34  H33   C33  C34  C5    180.00   0.0  0
 F20  CONST_35  H34   C34  C5   C30   180.00   0.0  0
 F20  CONST_36  H6    C6   C31  C30   180.00   0.0  0
 F20  CONST_37  H30   C30  C31  C6    180.00   0.0  0
 F20  CONST_38  H75   C75  C74  C71   180.00   0.0  0
 F20  CONST_39  H77   C77  C78  C71   180.00   0.0  0
 F20  CONST_40  H78   C78  C71  C74   180.00   0.0  0
 F20  CONST_41  H76   C76  C75  C74   180.00   0.0  0
 F20  CONST_42  H74   C74  C75  C76   180.00   0.0  0
 F20  CONST_43  H4    N4   C3   C2    180.00   0.0  0
 F20  CONST_44  C71   C67  N51  C48   180.00   0.0  0
 F20  CONST_45  H51   N51  C67  C71     0.00   0.0  0
 F20  CONST_46  C48   C47  N45  C22   180.00   0.0  0
 F20  CONST_47  O49   C47  N45  C22     0.00   0.0  0
 F20  CONST_48  O70   C67  N51  C48     0.00   0.0  0
 F20  CONST_49  H271  N27  C25  C22   180.00   0.0  0
 F20  CONST_50  H272  N27  C25  C22     0.00   0.0  0
 F20  CONST_51  H45   N45  C47  C48     0.00   0.0  0
 F20  Var_01    N4    C3   C2   C1    -17.95  30.0  1
 F20  Var_02    C3    N4   S5   C1     22.98  30.0  1
 F20  Var_03    C22   C21  C14  C13   104.27  30.0  2
 F20  Var_04    C30   C5   C4   C48    92.86  30.0  2
 F20  Var_05    C74   C71  C67  N51  -151.74  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
 F20  chir_01  C1   C2   S5   C11  positiv
 F20  chir_02  C22  N45  C21  C25  negativ
 F20  chir_03  C48  N51  C47  C4   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
 F20  plan-1  C2    0.020
 F20  plan-1  C3    0.020
 F20  plan-1  N4    0.020
 F20  plan-1  S5    0.020
 F20  plan-1  O9    0.020
 F20  plan-1  H4    0.020
 F20  plan-2  C1    0.020
 F20  plan-2  C11   0.020
 F20  plan-2  C12   0.020
 F20  plan-2  C13   0.020
 F20  plan-2  C14   0.020
 F20  plan-2  C15   0.020
 F20  plan-2  C16   0.020
 F20  plan-2  C21   0.020
 F20  plan-2  H12   0.020
 F20  plan-2  H13   0.020
 F20  plan-2  H15   0.020
 F20  plan-2  H16   0.020
 F20  plan-3  C4    0.020
 F20  plan-3  C5    0.020
 F20  plan-3  C30   0.020
 F20  plan-3  C31   0.020
 F20  plan-3  C6    0.020
 F20  plan-3  C33   0.020
 F20  plan-3  C34   0.020
 F20  plan-3  H30   0.020
 F20  plan-3  H31   0.020
 F20  plan-3  H6    0.020
 F20  plan-3  H33   0.020
 F20  plan-3  H34   0.020
 F20  plan-4  C67   0.020
 F20  plan-4  C71   0.020
 F20  plan-4  C74   0.020
 F20  plan-4  C75   0.020
 F20  plan-4  C76   0.020
 F20  plan-4  C77   0.020
 F20  plan-4  C78   0.020
 F20  plan-4  H74   0.020
 F20  plan-4  H75   0.020
 F20  plan-4  H76   0.020
 F20  plan-4  H77   0.020
 F20  plan-4  H78   0.020
 F20  plan-5  C22   0.020
 F20  plan-5  N45   0.020
 F20  plan-5  C47   0.020
 F20  plan-5  C48   0.020
 F20  plan-5  O49   0.020
 F20  plan-5  H45   0.020
 F20  plan-6  C48   0.020
 F20  plan-6  N51   0.020
 F20  plan-6  C67   0.020
 F20  plan-6  O70   0.020
 F20  plan-6  C71   0.020
 F20  plan-6  H51   0.020
 F20  plan-7  C22   0.020
 F20  plan-7  C25   0.020
 F20  plan-7  O26   0.020
 F20  plan-7  N27   0.020
 F20  plan-7  H271  0.020
 F20  plan-7  H272  0.020

