# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:53:04 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
#
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
 TFN  TFN  N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide  peptide  68  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFN
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
 TFN  C7    C  CH2   0  -0.690  -5.8034   0.4348  -0.4272
 TFN  S8    S  S     0   1.376  -4.1638   0.5031   0.3064
 TFN  C5    C  CR6   0   0.106  -6.4986   1.7449  -0.2321
 TFN  C4    C  CR16  0  -0.278  -6.3343   2.7742  -1.1552
 TFN  C3    C  CR16  0  -0.242  -6.9626   3.9963  -0.9624
 TFN  C2    C  CR16  0  -0.260  -7.7562   4.2023   0.1588
 TFN  C1    C  CR16  0  -0.243  -7.9197   3.1810   1.0856
 TFN  C6    C  CR16  0  -0.279  -7.2897   1.9599   0.8930
 TFN  O35   O  OS    0  -0.663  -3.3632   1.4367  -0.4754
 TFN  O34   O  OS    0  -0.661  -4.3312   0.7153   1.7364
 TFN  N9    N  NC1   0  -0.733  -3.5919  -1.0265   0.0356
 TFN  C10   C  CH1   0  -0.252  -2.3930  -1.2100  -0.7565
 TFN  C11   C  CH2   0  -0.148  -2.2174  -2.6982  -1.0281
 TFN  O12   O  O2    0  -0.499  -2.0204  -3.3156   0.2119
 TFN  C13   C  CT    0   0.211  -1.6147  -4.6864   0.2233
 TFN  C15   C  CH3   0  -0.667  -0.1633  -4.8146  -0.2350
 TFN  C16   C  CH3   0  -0.658  -1.7406  -5.1074   1.6818
 TFN  C14   C  CH3   0  -0.688  -2.5275  -5.5478  -0.6463
 TFN  C17   C  C     0   0.571  -1.1564  -0.6428  -0.0496
 TFN  O18   O  O     0  -0.484  -1.1968  -0.2418   1.1011
 TFN  N19   N  NH1   0  -0.648  -0.0450  -0.6279  -0.7933
 TFN  C20   C  CH2   0  -0.369   1.2074  -0.1401  -0.2880
 TFN  C21   C  C     0   0.527   2.2573  -0.1957  -1.3851
 TFN  O22   O  O     0  -0.490   2.0614  -0.7822  -2.4391
 TFN  N23   N  NH1   0  -0.632   3.4010   0.4281  -1.0796
 TFN  C24   C  CH2   0  -0.327   4.5301   0.5092  -1.9854
 TFN  C25   C  CR6   0   0.064   5.8025   0.7311  -1.2159
 TFN  C30   C  CR16  0  -0.269   6.3216  -0.2709  -0.3968
 TFN  C29   C  CR16  0  -0.260   7.4872  -0.0641   0.3184
 TFN  C28   C  CR6   0   0.037   8.1581   1.1569   0.2465
 TFN  C31   C  C     0   0.331   9.4158   1.3506   1.0201
 TFN  N32   N  N     0  -0.650  10.1280   0.3262   1.2948
 TFN  N33   N  NH2   0  -0.820   9.7200   2.6479   1.3211
 TFN  C27   C  CR16  0  -0.275   7.6398   2.1578  -0.5697
 TFN  C26   C  CR16  0  -0.286   6.4746   1.9430  -1.2940
 TFN  H7    H  HCH2  0   0.319  -5.6619   0.1862  -1.4792
 TFN  H7A   H  HCH2  0   0.320  -6.3266  -0.3902   0.0576
 TFN  H4    H  HCR6  0   0.257  -5.7205   2.6167  -2.0335
 TFN  H3    H  HCR6  0   0.260  -6.8320   4.7887  -1.6878
 TFN  H2    H  HCR6  0   0.260  -8.2485   5.1547   0.3078
 TFN  H1    H  HCR6  0   0.259  -8.5384   3.3351   1.9600
 TFN  H6    H  HCR6  0   0.257  -7.4230   1.1664   1.6181
 TFN  HN9   H  HNC1  0   0.411  -3.6176  -1.5911   0.8782
 TFN  H10   H  HCH1  0   0.306  -2.5232  -0.7156  -1.7220
 TFN  H11   H  HCH2  0   0.241  -3.1129  -3.0677  -1.5412
 TFN  H11A  H  HCH2  0   0.222  -1.3726  -2.8385  -1.7123
 TFN  H15   H  HCH3  0   0.233   0.4938  -4.1823   0.3642
 TFN  H15A  H  HCH3  0   0.232   0.1739  -5.8464  -0.1263
 TFN  H15B  H  HCH3  0   0.229  -0.0316  -4.5456  -1.2844
 TFN  H16   H  HCH3  0   0.231  -2.7728  -5.0205   2.0259
 TFN  H16A  H  HCH3  0   0.224  -1.4314  -6.1450   1.8067
 TFN  H16B  H  HCH3  0   0.232  -1.1123  -4.4901   2.3258
 TFN  H14   H  HCH3  0   0.234  -2.4158  -5.3302  -1.7097
 TFN  H14A  H  HCH3  0   0.240  -2.2844  -6.6017  -0.5070
 TFN  H14B  H  HCH3  0   0.236  -3.5766  -5.4095  -0.3778
 TFN  HN19  H  HNH1  0   0.403  -0.0560  -0.9603  -1.7463
 TFN  H20   H  HCH2  0   0.276   1.1090   0.8864   0.0751
 TFN  H20A  H  HCH2  0   0.284   1.5556  -0.7406   0.5587
 TFN  HN23  H  HNH1  0   0.410   3.4436   0.9720  -0.2313
 TFN  H24   H  HCH2  0   0.267   4.5877  -0.4208  -2.5523
 TFN  H24A  H  HCH2  0   0.260   4.3880   1.3174  -2.7079
 TFN  H30   H  HCR6  0   0.257   5.8111  -1.2237  -0.3217
 TFN  H29   H  HCR6  0   0.256   7.8840  -0.8506   0.9458
 TFN  HN32  H  H     0   0.324  10.9421   0.5833   1.8469
 TFN  HN33  H  HNH2  0   0.395   8.9619   3.2989   1.4452
 TFN  HN3A  H  HNH2  0   0.391  10.4888   2.8051   1.9537
 TFN  H27   H  HCR6  0   0.260   8.1458   3.1097  -0.6654
 TFN  H26   H  HCR6  0   0.259   6.0892   2.7308  -1.9299

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
 TFN  C5   C4    aromatic  1.392  0.020  1.392
 TFN  C3   C4    aromatic  1.388  0.020  1.388
 TFN  C4   H4    single    0.930  0.020  1.080
 TFN  C2   C3    aromatic  1.389  0.020  1.389
 TFN  C3   H3    single    0.930  0.020  1.080
 TFN  C1   C2    aromatic  1.389  0.020  1.389
 TFN  C2   H2    single    0.930  0.020  1.080
 TFN  C1   C6    aromatic  1.387  0.020  1.387
 TFN  C1   H1    single    0.930  0.020  1.080
 TFN  C6   C5    aromatic  1.392  0.020  1.392
 TFN  C6   H6    single    0.930  0.020  1.080
 TFN  C5   C7    single    1.496  0.020  1.496
 TFN  C7   S8    single    1.798  0.020  1.798
 TFN  C7   H7    single    0.970  0.020  1.090
 TFN  C7   H7A   single    0.970  0.020  1.090
 TFN  O35  S8    double    1.457  0.020  1.457
 TFN  S8   N9    single    1.655  0.020  1.655
 TFN  S8   O34   double    1.455  0.020  1.455
 TFN  C10  N9    single    1.449  0.020  1.449
 TFN  N9   HN9   single    0.890  0.020  1.040
 TFN  C17  C10   single    1.533  0.020  1.533
 TFN  C10  C11   single    1.523  0.020  1.523
 TFN  C10  H10   single    0.970  0.020  1.090
 TFN  O12  C11   single    1.399  0.020  1.399
 TFN  C11  H11   single    0.970  0.020  1.090
 TFN  C11  H11A  single    0.970  0.020  1.090
 TFN  O12  C13   single    1.430  0.020  1.430
 TFN  C16  C13   single    1.523  0.020  1.523
 TFN  C14  C13   single    1.527  0.020  1.527
 TFN  C13  C15   single    1.527  0.020  1.527
 TFN  C15  H15   single    0.970  0.020  1.090
 TFN  C15  H15A  single    0.970  0.020  1.090
 TFN  C15  H15B  single    0.970  0.020  1.090
 TFN  C16  H16   single    0.970  0.020  1.090
 TFN  C16  H16A  single    0.970  0.020  1.090
 TFN  C16  H16B  single    0.970  0.020  1.090
 TFN  C14  H14   single    0.970  0.020  1.090
 TFN  C14  H14A  single    0.970  0.020  1.090
 TFN  C14  H14B  single    0.970  0.020  1.090
 TFN  N19  C17   single    1.337  0.020  1.337
 TFN  C17  O18   double    1.219  0.020  1.219
 TFN  C20  N19   single    1.436  0.020  1.436
 TFN  N19  HN19  single    0.860  0.020  1.020
 TFN  C21  C20   single    1.520  0.020  1.520
 TFN  C20  H20   single    0.970  0.020  1.090
 TFN  C20  H20A  single    0.970  0.020  1.090
 TFN  N23  C21   single    1.338  0.020  1.338
 TFN  C21  O22   double    1.222  0.020  1.222
 TFN  C24  N23   single    1.450  0.020  1.450
 TFN  N23  HN23  single    0.860  0.020  1.020
 TFN  C24  C25   single    1.503  0.020  1.503
 TFN  C24  H24   single    0.970  0.020  1.090
 TFN  C24  H24A  single    0.970  0.020  1.090
 TFN  C26  C25   aromatic  1.388  0.020  1.388
 TFN  C25  C30   aromatic  1.394  0.020  1.394
 TFN  C30  C29   aromatic  1.383  0.020  1.383
 TFN  C30  H30   single    0.930  0.020  1.080
 TFN  C28  C29   aromatic  1.395  0.020  1.395
 TFN  C29  H29   single    0.930  0.020  1.080
 TFN  C26  C27   aromatic  1.389  0.020  1.389
 TFN  C26  H26   single    0.930  0.020  1.080
 TFN  C27  C28   aromatic  1.392  0.020  1.392
 TFN  C27  H27   single    0.930  0.020  1.080
 TFN  C28  C31   single    1.489  0.020  1.489
 TFN  N32  C31   double    1.278  0.020  1.278
 TFN  C31  N33   single    1.366  0.020  1.366
 TFN  N33  HN33  single    0.890  0.020  1.040
 TFN  N33  HN3A  single    0.890  0.020  1.040
 TFN  N32  HN32  single    0.890  0.020  1.040

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
 TFN  H7A   C7   H7    108.59  3.000
 TFN  H7A   C7   C5    112.43  3.000
 TFN  H7    C7   C5    112.70  3.000
 TFN  H7A   C7   S8    106.55  3.000
 TFN  H7    C7   S8    106.50  3.000
 TFN  C5    C7   S8    109.72  3.000
 TFN  N9    S8   O34   109.59  3.000
 TFN  O34   S8   O35   119.79  3.000
 TFN  N9    S8   O35   108.32  3.000
 TFN  O34   S8   C7    107.55  3.000
 TFN  N9    S8   C7    102.31  3.000
 TFN  O35   S8   C7    107.85  3.000
 TFN  C6    C5   C4    119.26  3.000
 TFN  C6    C5   C7    120.31  3.000
 TFN  C4    C5   C7    120.41  3.000
 TFN  H4    C4   C3    119.83  3.000
 TFN  H4    C4   C5    119.80  3.000
 TFN  C3    C4   C5    120.37  3.000
 TFN  H3    C3   C2    120.09  3.000
 TFN  H3    C3   C4    119.81  3.000
 TFN  C2    C3   C4    120.10  3.000
 TFN  H2    C2   C1    120.10  3.000
 TFN  H2    C2   C3    120.10  3.000
 TFN  C1    C2   C3    119.79  3.000
 TFN  H1    C1   C6    119.81  3.000
 TFN  H1    C1   C2    120.12  3.000
 TFN  C6    C1   C2    120.07  3.000
 TFN  H6    C6   C1    119.73  3.000
 TFN  H6    C6   C5    119.86  3.000
 TFN  C1    C6   C5    120.41  3.000
 TFN  HN9   N9   C10   113.87  3.000
 TFN  HN9   N9   S8    111.69  3.000
 TFN  C10   N9   S8    119.50  3.000
 TFN  H10   C10  C17   109.64  3.000
 TFN  H10   C10  C11   107.36  3.000
 TFN  C17   C10  C11   110.53  3.000
 TFN  H10   C10  N9    109.10  3.000
 TFN  C11   C10  N9    108.47  3.000
 TFN  C17   C10  N9    111.63  3.000
 TFN  H11A  C11  H11   107.11  3.000
 TFN  H11A  C11  O12   112.85  3.000
 TFN  H11   C11  O12   112.40  3.000
 TFN  H11A  C11  C10   108.98  3.000
 TFN  H11   C11  C10   108.57  3.000
 TFN  O12   C11  C10   106.82  3.000
 TFN  C13   O12  C11   118.04  3.000
 TFN  C14   C13  C16   109.87  3.000
 TFN  C14   C13  C15   110.48  3.000
 TFN  C16   C13  C15   110.04  3.000
 TFN  C15   C13  O12   110.35  3.000
 TFN  C14   C13  O12   111.51  3.000
 TFN  C16   C13  O12   104.43  3.000
 TFN  H15B  C15  H15A  106.96  3.000
 TFN  H15B  C15  H15   108.20  3.000
 TFN  H15A  C15  H15   107.89  3.000
 TFN  H15B  C15  C13   112.49  3.000
 TFN  H15A  C15  C13   110.07  3.000
 TFN  H15   C15  C13   111.03  3.000
 TFN  H16B  C16  H16A  107.91  3.000
 TFN  H16B  C16  H16   108.27  3.000
 TFN  H16A  C16  H16   107.94  3.000
 TFN  H16B  C16  C13   111.17  3.000
 TFN  H16A  C16  C13   110.45  3.000
 TFN  H16   C16  C13   110.98  3.000
 TFN  H14B  C14  H14A  107.78  3.000
 TFN  H14B  C14  H14   108.23  3.000
 TFN  H14A  C14  H14   107.12  3.000
 TFN  H14B  C14  C13   111.28  3.000
 TFN  H14A  C14  C13   109.82  3.000
 TFN  H14   C14  C13   112.42  3.000
 TFN  N19   C17  O18   123.28  3.000
 TFN  O18   C17  C10   122.02  3.000
 TFN  N19   C17  C10   114.71  3.000
 TFN  HN19  N19  C20   116.98  3.000
 TFN  HN19  N19  C17   120.81  3.000
 TFN  C20   N19  C17   122.20  3.000
 TFN  H20A  C20  H20   106.66  3.000
 TFN  H20A  C20  C21   108.57  3.000
 TFN  H20   C20  C21   109.65  3.000
 TFN  H20A  C20  N19   111.30  3.000
 TFN  H20   C20  N19   110.94  3.000
 TFN  C21   C20  N19   109.64  3.000
 TFN  N23   C21  O22   123.90  3.000
 TFN  O22   C21  C20   121.97  3.000
 TFN  N23   C21  C20   114.12  3.000
 TFN  HN23  N23  C24   117.54  3.000
 TFN  HN23  N23  C21   118.66  3.000
 TFN  C24   N23  C21   123.30  3.000
 TFN  H24A  C24  H24   107.08  3.000
 TFN  H24A  C24  C25   109.82  3.000
 TFN  H24   C24  C25   110.32  3.000
 TFN  H24A  C24  N23   110.67  3.000
 TFN  H24   C24  N23   108.55  3.000
 TFN  C25   C24  N23   110.34  3.000
 TFN  C26   C25  C30   118.70  3.000
 TFN  C30   C25  C24   120.64  3.000
 TFN  C26   C25  C24   120.65  3.000
 TFN  H30   C30  C29   119.52  3.000
 TFN  H30   C30  C25   119.81  3.000
 TFN  C29   C30  C25   120.67  3.000
 TFN  H29   C29  C28   119.34  3.000
 TFN  H29   C29  C30   120.03  3.000
 TFN  C28   C29  C30   120.63  3.000
 TFN  C27   C28  C31   121.71  3.000
 TFN  C31   C28  C29   119.55  3.000
 TFN  C27   C28  C29   118.73  3.000
 TFN  N33   C31  N32   126.16  3.000
 TFN  N33   C31  C28   115.22  3.000
 TFN  N32   C31  C28   118.57  3.000
 TFN  HN32  N32  C31   111.12  3.000
 TFN  HN3A  N33  HN33  113.34  3.000
 TFN  HN3A  N33  C31   117.14  3.000
 TFN  HN33  N33  C31   118.26  3.000
 TFN  H27   C27  C26   118.83  3.000
 TFN  H27   C27  C28   120.69  3.000
 TFN  C26   C27  C28   120.47  3.000
 TFN  H26   C26  C27   119.48  3.000
 TFN  H26   C26  C25   119.72  3.000
 TFN  C27   C26  C25   120.80  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
 TFN  CONST_01  C2    C3   C4   C5      0.00   0.0  0
 TFN  CONST_02  C2    C1   C6   C5      0.00   0.0  0
 TFN  CONST_03  C1    C6   C5   C4      0.00   0.0  0
 TFN  CONST_04  C1    C2   C3   C4      0.00   0.0  0
 TFN  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 TFN  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 TFN  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 TFN  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 TFN  CONST_09  C27   C26  C25  C30     0.00   0.0  0
 TFN  CONST_10  C27   C28  C29  C30     0.00   0.0  0
 TFN  CONST_11  C26   C25  C30  C29     0.00   0.0  0
 TFN  CONST_12  C26   C27  C28  C29     0.00   0.0  0
 TFN  CONST_13  C3    C4   C5   C7    180.00   0.0  0
 TFN  CONST_14  C1    C6   C5   C7    180.00   0.0  0
 TFN  CONST_15  C27   C26  C25  C24   180.00   0.0  0
 TFN  CONST_16  C29   C30  C25  C24   180.00   0.0  0
 TFN  CONST_17  C31   C28  C29  C30   180.00   0.0  0
 TFN  CONST_18  C26   C27  C28  C31   180.00   0.0  0
 TFN  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 TFN  CONST_20  H1    C1   C6   C5    180.00   0.0  0
 TFN  CONST_21  H6    C6   C5   C4    180.00   0.0  0
 TFN  CONST_22  H2    C2   C3   C4    180.00   0.0  0
 TFN  CONST_23  H4    C4   C3   C2    180.00   0.0  0
 TFN  CONST_24  H27   C27  C26  C25   180.00   0.0  0
 TFN  CONST_25  H29   C29  C30  C25   180.00   0.0  0
 TFN  CONST_26  H26   C26  C25  C30   180.00   0.0  0
 TFN  CONST_27  H30   C30  C29  C28   180.00   0.0  0
 TFN  CONST_28  HN32  N32  C31  C28   180.00   0.0  0
 TFN  CONST_30  HN3A  N33  C31  C28   180.00   0.0  0
 TFN  CONST_31  C20   N19  C17  C10   180.00   0.0  0
 TFN  CONST_32  C20   N19  C17  O18     0.00   0.0  0
 TFN  CONST_33  C24   N23  C21  C20   180.00   0.0  0
 TFN  CONST_34  C24   N23  C21  O22     0.00   0.0  0
 TFN  CONST_35  HN19  N19  C17  C10     0.00   0.0  0
 TFN  CONST_36  HN23  N23  C21  C20     0.00   0.0  0
 TFN  Var_01    C4    C5   C7   S8     87.46  30.0  2
 TFN  Var_02    C26   C25  C24  N23  -110.61  30.0  2
 TFN  Var_03    N32   C31  C28  C29    27.01  30.0  2
 TFN  Var_04    O35   S8   C7   C5    -67.75  30.0  3
 TFN  Var_05    C25   C24  N23  C21  -156.41  30.0  1
 TFN  Var_06    C10   N9   S8   C7    119.75  30.0  3
 TFN  Var_07    C16   C13  O12  C11  -169.99  30.0  3
 TFN  Var_08    C21   C20  N19  C17  -177.48  30.0  2
 TFN  Var_09    N23   C21  C20  N19   170.13  30.0  1
 TFN  Var_10    H16   C16  C13  O12    61.50  30.0  3
 TFN  Var_11    H14   C14  C13  O12    68.89  30.0  3
 TFN  Var_12    H15   C15  C13  O12    54.74  30.0  3
 TFN  Var_13    H11   C11  O12  C13    70.92  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
 TFN  chir_01  C10  N9  C17  C11  negativ

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
 TFN  plan-1  C7    0.020
 TFN  plan-1  C5    0.020
 TFN  plan-1  C4    0.020
 TFN  plan-1  C3    0.020
 TFN  plan-1  C2    0.020
 TFN  plan-1  C1    0.020
 TFN  plan-1  C6    0.020
 TFN  plan-1  H4    0.020
 TFN  plan-1  H3    0.020
 TFN  plan-1  H2    0.020
 TFN  plan-1  H1    0.020
 TFN  plan-1  H6    0.020
 TFN  plan-2  C24   0.020
 TFN  plan-2  C25   0.020
 TFN  plan-2  C30   0.020
 TFN  plan-2  C29   0.020
 TFN  plan-2  C28   0.020
 TFN  plan-2  C31   0.020
 TFN  plan-2  C27   0.020
 TFN  plan-2  C26   0.020
 TFN  plan-2  H30   0.020
 TFN  plan-2  H29   0.020
 TFN  plan-2  H27   0.020
 TFN  plan-2  H26   0.020
 TFN  plan-3  C10   0.020
 TFN  plan-3  C17   0.020
 TFN  plan-3  O18   0.020
 TFN  plan-3  N19   0.020
 TFN  plan-3  C20   0.020
 TFN  plan-3  HN19  0.020
 TFN  plan-4  C20   0.020
 TFN  plan-4  C21   0.020
 TFN  plan-4  O22   0.020
 TFN  plan-4  N23   0.020
 TFN  plan-4  C24   0.020
 TFN  plan-4  HN23  0.020
 TFN  plan-5  C28   0.020
 TFN  plan-5  C31   0.020
 TFN  plan-5  N32   0.020
 TFN  plan-5  N33   0.020
 TFN  plan-5  HN32  0.020
 TFN  plan-5  HN33  0.020
 TFN  plan-5  HN3A  0.020

