# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:31:11 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (2S)-2-amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3
#
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
 I03  I03  '(2S)-2-amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate'  ligand  71  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I03
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
 I03  C1    C  CR16  0  -0.286   7.8333   9.7074  -0.5138
 I03  C2    C  CR6   0   0.165   7.9519   8.7899   0.5282
 I03  C3    C  CR16  0  -0.300   7.9534   7.4353   0.2234
 I03  C4    C  CR16  0  -0.398   7.8479   6.9924  -1.0895
 I03  C5    C  CR6   0   0.516   7.7345   7.9313  -2.0939
 I03  C6    C  CR16  0  -0.399   7.7231   9.2889  -1.8301
 I03  C7    C  CH1   0  -0.175   8.0918   9.2657   1.9582
 I03  N1    N  NH1   0  -0.640   6.9690  10.1098   2.3288
 I03  C8    C  C     0   0.533   5.7451   9.6247   2.6041
 I03  C9    C  CR6   0  -0.010   4.6907  10.6713   2.7797
 I03  C10   C  CR16  0  -0.309   4.6408  11.7463   1.9056
 I03  C11   C  CR6   0  -0.069   3.6609  12.7215   2.0421
 I03  C12   C  CR16  0  -0.280   2.7223  12.6129   3.0601
 I03  C13   C  CR6   0   0.324   2.7528  11.5210   3.9206
 I03  C14   C  CR16  0  -0.269   3.7337  10.5464   3.7775
 I03  N2    N  N     0  -0.670   1.8042  11.3969   4.9716
 I03  S1    S  S     0   1.324   0.5412  10.3380   4.7061
 I03  C15   C  CH3   0  -0.801  -0.5477  11.1562   3.5636
 I03  C16   C  CH3   0  -0.551   1.5270  12.5837   5.7793
 I03  O1    O  O     0  -0.465   5.4893   8.4351   2.6872
 I03  O2    O  OS    0  -0.656  -0.1525  10.1836   5.9730
 I03  O3    O  OS    0  -0.648   1.0988   9.1693   4.0493
 I03  C17   C  CH3   0  -0.670   9.3890  10.0357   2.1711
 I03  F1    F  F     0  -0.316   7.6327   7.5161  -3.3674
 I03  C18   C  C     0   0.614   3.6073  13.8891   1.1206
 I03  O4    O  O2    0  -0.472   4.4126  13.7113   0.0894
 I03  O5    O  O     0  -0.432   2.9197  14.8614   1.3035
 I03  C19   C  CH2   0  -0.162   4.6273  14.7308  -0.8885
 I03  C20   C  CT    0   0.004   4.8880  14.0432  -2.2317
 I03  N3    N  NH2   0  -0.801   3.7261  13.3076  -2.7142
 I03  C21   C  CH2   0  -0.147   5.2392  15.1250  -3.2609
 I03  C22   C  CH2   0  -0.536   6.0471  13.0240  -2.1631
 I03  C23   C  CR16  0  -0.269   9.8930  14.4708  -0.8577
 I03  C24   C  CR16  0  -0.239   8.9458  14.0747   0.0770
 I03  C25   C  CR16  0  -0.313   7.7040  13.6161  -0.3402
 I03  C26   C  CR6   0   0.126   7.3802  13.5422  -1.6954
 I03  C27   C  CR16  0  -0.309   8.3456  13.9367  -2.6207
 I03  C28   C  CR16  0  -0.238   9.5876  14.4001  -2.2101
 I03  O6    O  OH1   0  -0.667   4.1829  16.0239  -3.5081
 I03  H1    H  HCR6  0   0.250   7.8328  10.7732  -0.3127
 I03  H3    H  HCR6  0   0.264   8.0337   6.7056   1.0195
 I03  H4    H  HCR6  0   0.280   7.8480   5.9354  -1.3214
 I03  H6    H  HCR6  0   0.274   7.6348  10.0050  -2.6368
 I03  H7    H  HCH1  0   0.271   8.0954   8.3939   2.6164
 I03  HN1   H  HNH1  0   0.404   7.1343  11.0972   2.4432
 I03  H10   H  HCR6  0   0.259   5.3589  11.8132   1.1016
 I03  H12   H  HCR6  0   0.281   1.9612  13.3749   3.1724
 I03  H14   H  HCR6  0   0.280   3.7683   9.7126   4.4647
 I03  H151  H  HCH3  0   0.295  -0.8789  12.1027   3.9852
 I03  H152  H  HCH3  0   0.294  -0.0286  11.3204   2.6221
 I03  H153  H  HCH3  0   0.317  -1.4071  10.5077   3.4018
 I03  H161  H  HCH3  0   0.243   0.9149  13.3308   5.2689
 I03  H162  H  HCH3  0   0.278   2.4794  13.0378   6.0416
 I03  H163  H  HCH3  0   0.279   1.0309  12.2940   6.7007
 I03  H171  H  HCH3  0   0.225   9.4428  10.9191   1.5311
 I03  H172  H  HCH3  0   0.253   9.4838  10.3565   3.2088
 I03  H173  H  HCH3  0   0.256  10.2413   9.4019   1.9323
 I03  H191  H  HCH2  0   0.245   5.4811  15.3331  -0.5679
 I03  H192  H  HCH2  0   0.260   3.7578  15.3852  -0.9656
 I03  HN31  H  HNH2  0   0.347   2.8936  13.8839  -2.6712
 I03  HN32  H  HNH2  0   0.352   3.5383  12.5144  -2.1130
 I03  H211  H  HCH2  0   0.226   6.0787  15.7197  -2.8943
 I03  H212  H  HCH2  0   0.220   5.5673  14.6306  -4.1836
 I03  H221  H  HCH2  0   0.251   5.7369  12.1869  -1.5309
 I03  H222  H  HCH2  0   0.265   6.1576  12.6073  -3.1674
 I03  H28   H  HCR6  0   0.256  10.3199  14.6999  -2.9489
 I03  H27   H  HCR6  0   0.252   8.1233  13.8738  -3.6799
 I03  H25   H  HCR6  0   0.251   6.9781  13.3167   0.4065
 I03  H24   H  HCR6  0   0.256   9.1731  14.1217   1.1344
 I03  HO6   H  HOH1  0   0.452   3.5442  15.5911  -4.0821
 I03  H23   H  HCR6  0   0.257  10.8619  14.8280  -0.5343

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
 I03  C1   C2    aromatic  1.393  0.020  1.393
 I03  C1   C6    aromatic  1.386  0.020  1.386
 I03  C1   H1    single    0.930  0.020  1.080
 I03  C2   C7    single    1.514  0.020  1.514
 I03  C2   C3    aromatic  1.388  0.020  1.388
 I03  C3   C4    aromatic  1.390  0.020  1.390
 I03  C3   H3    single    0.930  0.020  1.080
 I03  C4   C5    aromatic  1.380  0.020  1.380
 I03  C4   H4    single    0.930  0.020  1.080
 I03  C5   C6    aromatic  1.383  0.020  1.383
 I03  C5   F1    single    1.343  0.020  1.343
 I03  C6   H6    single    0.930  0.020  1.080
 I03  C7   N1    single    1.453  0.020  1.453
 I03  C7   C17   single    1.524  0.020  1.524
 I03  C7   H7    single    0.970  0.020  1.090
 I03  N1   C8    single    1.345  0.020  1.345
 I03  N1   HN1   single    0.860  0.020  1.020
 I03  C8   C9    single    1.496  0.020  1.496
 I03  C8   O1    double    1.220  0.020  1.220
 I03  C9   C14   aromatic  1.388  0.020  1.388
 I03  C9   C10   aromatic  1.386  0.020  1.386
 I03  C10  C11   aromatic  1.389  0.020  1.389
 I03  C10  H10   single    0.930  0.020  1.080
 I03  C11  C12   aromatic  1.389  0.020  1.389
 I03  C11  C18   single    1.488  0.020  1.488
 I03  C12  C13   aromatic  1.391  0.020  1.391
 I03  C12  H12   single    0.930  0.020  1.080
 I03  C13  N2    single    1.421  0.020  1.421
 I03  C13  C14   aromatic  1.390  0.020  1.390
 I03  C14  H14   single    0.930  0.020  1.080
 I03  N2   C16   single    1.462  0.020  1.462
 I03  N2   S1    single    1.669  0.020  1.669
 I03  S1   C15   single    1.778  0.020  1.778
 I03  S1   O3    double    1.452  0.020  1.452
 I03  S1   O2    double    1.453  0.020  1.453
 I03  C15  H151  single    0.970  0.020  1.090
 I03  C15  H152  single    0.970  0.020  1.090
 I03  C15  H153  single    0.970  0.020  1.090
 I03  C16  H161  single    0.970  0.020  1.090
 I03  C16  H162  single    0.970  0.020  1.090
 I03  C16  H163  single    0.970  0.020  1.090
 I03  C17  H171  single    0.970  0.020  1.090
 I03  C17  H172  single    0.970  0.020  1.090
 I03  C17  H173  single    0.970  0.020  1.090
 I03  C18  O5    double    1.205  0.020  1.205
 I03  C18  O4    single    1.320  0.020  1.320
 I03  O4   C19   single    1.429  0.020  1.429
 I03  C19  C20   single    1.531  0.020  1.531
 I03  C19  H191  single    0.970  0.020  1.090
 I03  C19  H192  single    0.970  0.020  1.090
 I03  C20  C22   single    1.545  0.020  1.545
 I03  C20  C21   single    1.534  0.020  1.534
 I03  C20  N3    single    1.457  0.020  1.457
 I03  N3   HN31  single    0.890  0.020  1.040
 I03  N3   HN32  single    0.890  0.020  1.040
 I03  C21  O6    single    1.409  0.020  1.409
 I03  C21  H211  single    0.970  0.020  1.090
 I03  C21  H212  single    0.970  0.020  1.090
 I03  C22  C26   single    1.505  0.020  1.505
 I03  C22  H221  single    0.970  0.020  1.090
 I03  C22  H222  single    0.970  0.020  1.090
 I03  C23  C28   aromatic  1.388  0.020  1.388
 I03  C23  C24   aromatic  1.388  0.020  1.388
 I03  C23  H23   single    0.930  0.020  1.080
 I03  C24  C25   aromatic  1.388  0.020  1.388
 I03  C24  H24   single    0.930  0.020  1.080
 I03  C25  C26   aromatic  1.395  0.020  1.395
 I03  C25  H25   single    0.930  0.020  1.080
 I03  C26  C27   aromatic  1.394  0.020  1.394
 I03  C27  C28   aromatic  1.388  0.020  1.388
 I03  C27  H27   single    0.930  0.020  1.080
 I03  C28  H28   single    0.930  0.020  1.080
 I03  O6   HO6   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
 I03  H1    C1   C6    118.22  3.000
 I03  H1    C1   C2    120.55  3.000
 I03  C6    C1   C2    121.22  3.000
 I03  C7    C2   C3    120.93  3.000
 I03  C3    C2   C1    118.58  3.000
 I03  C7    C2   C1    120.49  3.000
 I03  H3    C3   C4    119.04  3.000
 I03  H3    C3   C2    119.74  3.000
 I03  C4    C3   C2    121.21  3.000
 I03  H4    C4   C5    120.58  3.000
 I03  H4    C4   C3    120.91  3.000
 I03  C5    C4   C3    118.50  3.000
 I03  F1    C5   C6    118.92  3.000
 I03  F1    C5   C4    119.08  3.000
 I03  C6    C5   C4    121.99  3.000
 I03  H6    C6   C5    120.53  3.000
 I03  H6    C6   C1    120.98  3.000
 I03  C5    C6   C1    118.49  3.000
 I03  H7    C7   C17   108.44  3.000
 I03  H7    C7   N1    108.21  3.000
 I03  C17   C7   N1    109.20  3.000
 I03  H7    C7   C2    108.58  3.000
 I03  C17   C7   C2    111.69  3.000
 I03  N1    C7   C2    110.63  3.000
 I03  HN1   N1   C8    118.65  3.000
 I03  HN1   N1   C7    118.13  3.000
 I03  C8    N1   C7    123.09  3.000
 I03  O1    C8   C9    121.77  3.000
 I03  O1    C8   N1    123.82  3.000
 I03  C9    C8   N1    114.40  3.000
 I03  C14   C9   C10   119.87  3.000
 I03  C10   C9   C8    119.59  3.000
 I03  C14   C9   C8    120.49  3.000
 I03  H10   C10  C11   119.91  3.000
 I03  H10   C10  C9    119.56  3.000
 I03  C11   C10  C9    120.52  3.000
 I03  C18   C11  C12   119.39  3.000
 I03  C18   C11  C10   121.02  3.000
 I03  C12   C11  C10   119.59  3.000
 I03  H12   C12  C13   120.25  3.000
 I03  H12   C12  C11   119.73  3.000
 I03  C13   C12  C11   120.01  3.000
 I03  N2    C13  C14   119.07  3.000
 I03  C14   C13  C12   120.15  3.000
 I03  N2    C13  C12   120.77  3.000
 I03  H14   C14  C13   119.86  3.000
 I03  H14   C14  C9    120.28  3.000
 I03  C13   C14  C9    119.83  3.000
 I03  C16   N2   S1    117.34  3.000
 I03  S1    N2   C13   116.28  3.000
 I03  C16   N2   C13   117.66  3.000
 I03  O3    S1   O2    119.50  3.000
 I03  O2    S1   C15   108.48  3.000
 I03  O3    S1   C15   108.36  3.000
 I03  O2    S1   N2    106.86  3.000
 I03  O3    S1   N2    106.97  3.000
 I03  C15   S1   N2    105.88  3.000
 I03  H153  C15  H152  109.75  3.000
 I03  H153  C15  H151  109.61  3.000
 I03  H152  C15  H151  110.46  3.000
 I03  H153  C15  S1    107.75  3.000
 I03  H152  C15  S1    109.48  3.000
 I03  H151  C15  S1    109.75  3.000
 I03  H163  C16  H162  107.87  3.000
 I03  H163  C16  H161  108.84  3.000
 I03  H162  C16  H161  108.54  3.000
 I03  H163  C16  N2    109.80  3.000
 I03  H162  C16  N2    107.83  3.000
 I03  H161  C16  N2    113.78  3.000
 I03  H173  C17  H172  108.19  3.000
 I03  H173  C17  H171  107.68  3.000
 I03  H172  C17  H171  108.39  3.000
 I03  H173  C17  C7    109.98  3.000
 I03  H172  C17  C7    110.84  3.000
 I03  H171  C17  C7    111.64  3.000
 I03  O5    C18  O4    125.12  3.000
 I03  O4    C18  C11   110.85  3.000
 I03  O5    C18  C11   124.03  3.000
 I03  C19   O4   C18   122.01  3.000
 I03  H192  C19  H191  108.22  3.000
 I03  H192  C19  C20   110.06  3.000
 I03  H191  C19  C20   111.83  3.000
 I03  H192  C19  O4    110.89  3.000
 I03  H191  C19  O4    108.05  3.000
 I03  C20   C19  O4    107.79  3.000
 I03  C22   C20  C21   108.86  3.000
 I03  C21   C20  N3    108.45  3.000
 I03  C22   C20  N3    106.26  3.000
 I03  N3    C20  C19   112.41  3.000
 I03  C21   C20  C19   108.11  3.000
 I03  C22   C20  C19   112.64  3.000
 I03  HN32  N3   HN31  105.54  3.000
 I03  HN32  N3   C20   110.28  3.000
 I03  HN31  N3   C20   110.73  3.000
 I03  H212  C21  H211  107.33  3.000
 I03  H212  C21  O6    111.36  3.000
 I03  H211  C21  O6    106.72  3.000
 I03  H212  C21  C20   108.36  3.000
 I03  H211  C21  C20   109.57  3.000
 I03  O6    C21  C20   113.33  3.000
 I03  H222  C22  H221  105.54  3.000
 I03  H222  C22  C26   109.11  3.000
 I03  H221  C22  C26   109.57  3.000
 I03  H222  C22  C20   106.65  3.000
 I03  H221  C22  C20   108.53  3.000
 I03  C26   C22  C20   116.83  3.000
 I03  H23   C23  C28   120.33  3.000
 I03  H23   C23  C24   120.25  3.000
 I03  C28   C23  C24   119.42  3.000
 I03  H24   C24  C25   119.72  3.000
 I03  H24   C24  C23   120.13  3.000
 I03  C25   C24  C23   120.15  3.000
 I03  H25   C25  C26   119.95  3.000
 I03  H25   C25  C24   118.92  3.000
 I03  C26   C25  C24   121.14  3.000
 I03  C27   C26  C25   117.96  3.000
 I03  C27   C26  C22   120.30  3.000
 I03  C25   C26  C22   121.72  3.000
 I03  H27   C27  C28   119.47  3.000
 I03  H27   C27  C26   119.35  3.000
 I03  C28   C27  C26   121.19  3.000
 I03  H28   C28  C27   119.73  3.000
 I03  H28   C28  C23   120.12  3.000
 I03  C27   C28  C23   120.14  3.000
 I03  HO6   O6   C21   108.39  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
 I03  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 I03  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 I03  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 I03  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 I03  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 I03  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 I03  CONST_07  C12   C13  C14  C9      0.00   0.0  0
 I03  CONST_08  C12   C11  C10  C9      0.00   0.0  0
 I03  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 I03  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 I03  CONST_11  C14   C9   C10  C11     0.00   0.0  0
 I03  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 I03  CONST_13  C26   C27  C28  C23     0.00   0.0  0
 I03  CONST_14  C26   C25  C24  C23     0.00   0.0  0
 I03  CONST_15  C27   C28  C23  C24     0.00   0.0  0
 I03  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 I03  CONST_17  C28   C23  C24  C25     0.00   0.0  0
 I03  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 I03  CONST_19  F1    C5   C6   C1    180.00   0.0  0
 I03  CONST_20  F1    C5   C4   C3    180.00   0.0  0
 I03  CONST_21  C7    C2   C3   C4    180.00   0.0  0
 I03  CONST_22  C7    C2   C1   C6    180.00   0.0  0
 I03  CONST_23  C13   C14  C9   C8    180.00   0.0  0
 I03  CONST_24  C11   C10  C9   C8    180.00   0.0  0
 I03  CONST_25  N2    C13  C14  C9    180.00   0.0  0
 I03  CONST_26  C18   C11  C10  C9    180.00   0.0  0
 I03  CONST_27  N2    C13  C12  C11   180.00   0.0  0
 I03  CONST_28  C18   C11  C12  C13   180.00   0.0  0
 I03  CONST_29  C24   C25  C26  C22   180.00   0.0  0
 I03  CONST_30  C28   C27  C26  C22   180.00   0.0  0
 I03  CONST_31  H3    C3   C2   C1    180.00   0.0  0
 I03  CONST_32  H6    C6   C1   C2    180.00   0.0  0
 I03  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 I03  CONST_34  H1    C1   C2   C3    180.00   0.0  0
 I03  CONST_35  H14   C14  C9   C10   180.00   0.0  0
 I03  CONST_36  H12   C12  C11  C10   180.00   0.0  0
 I03  CONST_37  H10   C10  C11  C12   180.00   0.0  0
 I03  CONST_38  H27   C27  C28  C23   180.00   0.0  0
 I03  CONST_39  H25   C25  C24  C23   180.00   0.0  0
 I03  CONST_40  H28   C28  C23  C24   180.00   0.0  0
 I03  CONST_41  H23   C23  C24  C25   180.00   0.0  0
 I03  CONST_42  H24   C24  C25  C26   180.00   0.0  0
 I03  CONST_47  C9    C8   N1   C7    180.00   0.0  0
 I03  CONST_48  HN1   N1   C8   C9      0.00   0.0  0
 I03  CONST_49  O1    C8   N1   C7      0.00   0.0  0
 I03  Var_01    C14   C9   C8   N1   -139.57  30.0  2
 I03  Var_02    O5    C18  C11  C10  -168.35  30.0  2
 I03  Var_03    C25   C26  C22  C20    85.85  30.0  2
 I03  Var_04    C15   S1   N2   C13   -74.69  30.0  3
 I03  Var_05    H161  C16  N2   C13    74.37  30.0  3
 I03  Var_06    C20   C19  O4   C18  -148.36  30.0  3
 I03  Var_07    H151  C15  S1   N2    -58.30  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
 I03  chir_01  C7   C2   N1   C17  positiv
 I03  chir_02  C20  C22  C21  N3   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
 I03  plan-1  C1   0.020
 I03  plan-1  C2   0.020
 I03  plan-1  C3   0.020
 I03  plan-1  C4   0.020
 I03  plan-1  C5   0.020
 I03  plan-1  C6   0.020
 I03  plan-1  C7   0.020
 I03  plan-1  F1   0.020
 I03  plan-1  H1   0.020
 I03  plan-1  H3   0.020
 I03  plan-1  H4   0.020
 I03  plan-1  H6   0.020
 I03  plan-2  C8   0.020
 I03  plan-2  C9   0.020
 I03  plan-2  C10  0.020
 I03  plan-2  C11  0.020
 I03  plan-2  C12  0.020
 I03  plan-2  C13  0.020
 I03  plan-2  C14  0.020
 I03  plan-2  N2   0.020
 I03  plan-2  C18  0.020
 I03  plan-2  H10  0.020
 I03  plan-2  H12  0.020
 I03  plan-2  H14  0.020
 I03  plan-3  C22  0.020
 I03  plan-3  C23  0.020
 I03  plan-3  C24  0.020
 I03  plan-3  C25  0.020
 I03  plan-3  C26  0.020
 I03  plan-3  C27  0.020
 I03  plan-3  C28  0.020
 I03  plan-3  H28  0.020
 I03  plan-3  H27  0.020
 I03  plan-3  H25  0.020
 I03  plan-3  H24  0.020
 I03  plan-3  H23  0.020
 I03  plan-4  C7   0.020
 I03  plan-4  N1   0.020
 I03  plan-4  C8   0.020
 I03  plan-4  C9   0.020
 I03  plan-4  O1   0.020
 I03  plan-4  HN1  0.020
 I03  plan-5  C13  0.020
 I03  plan-5  N2   0.020
 I03  plan-5  S1   0.020
 I03  plan-5  C16  0.020
 I03  plan-6  C11  0.020
 I03  plan-6  C18  0.020
 I03  plan-6  O4   0.020
 I03  plan-6  O5   0.020

