# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:19:30 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (2S)-({(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1OCc2ccccc2)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)N[C@H](C(O)=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
 413  413  '(2S)-({(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)ethanoic acid'  ligand  70  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_413
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
 413  O31   O  O     0  -0.459   9.4281  39.3371  34.5377
 413  C31   C  C     0   0.580   8.9074  39.7869  33.5332
 413  N4    N  NH1   0  -0.643   7.6789  40.3286  33.5167
 413  C23   C  CH1   0  -0.257   7.0186  40.7130  34.7370
 413  C24   C  CR6   0   0.130   7.7727  41.7996  35.4856
 413  C25   C  CR16  0  -0.267   8.2946  42.8899  34.7968
 413  C26   C  CR16  0  -0.236   8.9894  43.8782  35.4792
 413  C27   C  CR16  0  -0.262   9.1617  43.7876  36.8544
 413  C28   C  CR16  0  -0.246   8.6367  42.7031  37.5448
 413  C29   C  CR16  0  -0.305   7.9451  41.7127  36.8608
 413  C30   C  C     0   0.548   5.6323  41.2265  34.3900
 413  O30   O  O     0  -0.426   5.2673  41.4758  33.2698
 413  O40   O  OH1   0  -0.575   4.9017  41.3937  35.4739
 413  C8    C  CH1   0  -0.304   9.6466  39.8606  32.1941
 413  N3    N  NH1   0  -0.702  10.7835  38.9946  32.2581
 413  C5    C  CR6   0   0.396  11.6511  38.8163  31.2192
 413  C4    C  CR16  0  -0.324  11.3594  39.2192  29.9101
 413  C3    C  CR16  0  -0.284  12.2569  38.9757  28.8833
 413  C6    C  CR16  0  -0.344  12.8808  38.1755  31.4488
 413  C7    C  CR16  0  -0.264  13.7646  37.9467  30.4175
 413  C2    C  CR6   0   0.014  13.4727  38.3336  29.1067
 413  C1    C  C     0   0.328  14.4525  38.0739  28.0249
 413  N2    N  N     0  -0.662  15.6758  37.8543  28.3322
 413  N1    N  NH2   0  -0.827  13.9583  38.1411  26.7500
 413  C9    C  CR6   0   0.124   9.9685  41.3289  31.9745
 413  C14   C  CR16  0  -0.398  10.9095  41.9543  32.7938
 413  C13   C  CR6   0   0.317  11.1303  43.3161  32.7011
 413  O3    O  O2    0  -0.464  11.9888  44.0089  33.4689
 413  C15   C  CH3   0  -0.440  12.6707  43.3162  34.4947
 413  C12   C  CR6   0   0.320  10.4041  44.0794  31.7620
 413  C11   C  CR16  0  -0.342   9.4890  43.4492  30.9385
 413  C10   C  CR16  0  -0.340   9.2687  42.0766  31.0502
 413  O4    O  O2    0  -0.474  10.6718  45.4013  31.7699
 413  C16   C  CH2   0  -0.256  10.1371  46.2159  30.7456
 413  C17   C  CR6   0   0.043  10.7415  45.9384  29.3938
 413  C22   C  CR16  0  -0.277  12.1021  45.6722  29.2633
 413  C21   C  CR16  0  -0.241  12.6562  45.4523  28.0105
 413  C20   C  CR16  0  -0.265  11.8592  45.5022  26.8730
 413  C19   C  CR16  0  -0.242  10.5032  45.7706  26.9965
 413  C18   C  CR16  0  -0.297   9.9486  45.9814  28.2526
 413  H4    H  HNH1  0   0.404   7.3244  40.7179  32.6552
 413  H23   H  HCH1  0   0.320   6.9050  39.8432  35.3907
 413  H25   H  HCR6  0   0.252   8.1798  42.9696  33.7215
 413  H26   H  HCR6  0   0.254   9.4038  44.7175  34.9356
 413  H27   H  HCR6  0   0.258   9.7077  44.5573  37.3841
 413  H28   H  HCR6  0   0.258   8.7731  42.6223  38.6154
 413  H29   H  HCR6  0   0.255   7.5474  40.8613  37.4003
 413  H40   H  HOH1  0   0.493   4.0346  41.7628  35.2452
 413  H8    H  HCH1  0   0.297   8.9636  39.5333  31.4005
 413  H3    H  HNH1  0   0.388  11.1252  38.7895  33.1846
 413  HA    H  HCR6  0   0.264  10.4343  39.7280  29.6766
 413  HB    H  HCR6  0   0.251  11.9908  39.3236  27.8930
 413  H6    H  HCR6  0   0.259  13.1355  37.8588  32.4535
 413  H7    H  HCR6  0   0.250  14.7037  37.4517  30.6265
 413  HN2   H  H     0   0.319  16.2286  37.6538  27.5031
 413  H1N1  H  HNH2  0   0.388  14.5619  37.8191  26.0102
 413  H1N2  H  HNH2  0   0.391  12.9908  37.9078  26.6002
 413  H14   H  HCR6  0   0.273  11.4486  41.3617  33.5215
 413  H151  H  HCH3  0   0.261  13.2713  44.0543  35.0203
 413  H152  H  HCH3  0   0.229  13.3325  42.5430  34.0953
 413  H153  H  HCH3  0   0.227  11.9770  42.8568  35.2038
 413  H11   H  HCR6  0   0.280   8.9266  44.0035  30.2007
 413  H10   H  HCR6  0   0.258   8.5426  41.6038  30.3988
 413  H161  H  HCH2  0   0.276  10.3690  47.2363  31.0557
 413  H162  H  HCH2  0   0.242   9.0452  46.1404  30.7012
 413  H22   H  HCR6  0   0.254  12.7362  45.6331  30.1405
 413  H21   H  HCR6  0   0.257  13.7148  45.2448  27.9212
 413  H20   H  HCR6  0   0.257  12.2938  45.3304  25.8968
 413  H19   H  HCR6  0   0.257   9.8727  45.8078  26.1176
 413  H18   H  HCR6  0   0.255   8.8860  46.1753  28.3448

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
 413  O31  C31   double    1.218  0.020  1.218
 413  C31  N4    single    1.343  0.020  1.343
 413  C31  C8    single    1.531  0.020  1.531
 413  N4   C23   single    1.440  0.020  1.440
 413  N4   H4    single    0.860  0.020  1.020
 413  C23  C24   single    1.520  0.020  1.520
 413  C23  C30   single    1.519  0.020  1.519
 413  C23  H23   single    0.970  0.020  1.090
 413  C24  C25   aromatic  1.391  0.020  1.391
 413  C24  C29   aromatic  1.389  0.020  1.389
 413  C25  C26   aromatic  1.387  0.020  1.387
 413  C25  H25   single    0.930  0.020  1.080
 413  C26  C27   aromatic  1.389  0.020  1.389
 413  C26  H26   single    0.930  0.020  1.080
 413  C27  C28   aromatic  1.389  0.020  1.389
 413  C27  H27   single    0.930  0.020  1.080
 413  C28  C29   aromatic  1.388  0.020  1.388
 413  C28  H28   single    0.930  0.020  1.080
 413  C29  H29   single    0.930  0.020  1.080
 413  C30  O30   double    1.204  0.020  1.204
 413  C30  O40   single    1.318  0.020  1.318
 413  O40  H40   single    0.850  0.020  0.980
 413  C8   N3    single    1.431  0.020  1.431
 413  C8   C9    single    1.519  0.020  1.519
 413  C8   H8    single    0.970  0.020  1.090
 413  N3   C5    single    1.365  0.020  1.365
 413  N3   H3    single    0.890  0.020  1.040
 413  C5   C4    aromatic  1.400  0.020  1.400
 413  C5   C6    aromatic  1.406  0.020  1.406
 413  C4   C3    aromatic  1.385  0.020  1.385
 413  C4   HA    single    0.930  0.020  1.080
 413  C3   C2    aromatic  1.393  0.020  1.393
 413  C3   HB    single    0.930  0.020  1.080
 413  C6   C7    aromatic  1.377  0.020  1.377
 413  C6   H6    single    0.930  0.020  1.080
 413  C7   C2    aromatic  1.398  0.020  1.398
 413  C7   H7    single    0.930  0.020  1.080
 413  C2   C1    single    1.482  0.020  1.482
 413  C1   N2    double    1.280  0.020  1.280
 413  C1   N1    single    1.369  0.020  1.369
 413  N2   HN2   single    0.890  0.020  1.040
 413  N1   H1N1  single    0.890  0.020  1.040
 413  N1   H1N2  single    0.890  0.020  1.040
 413  C9   C14   aromatic  1.396  0.020  1.396
 413  C9   C10   aromatic  1.380  0.020  1.380
 413  C14  C13   aromatic  1.383  0.020  1.383
 413  C14  H14   single    0.930  0.020  1.080
 413  C13  O3    single    1.344  0.020  1.344
 413  C13  C12   aromatic  1.411  0.020  1.411
 413  O3   C15   single    1.413  0.020  1.413
 413  C15  H151  single    0.970  0.020  1.090
 413  C15  H152  single    0.970  0.020  1.090
 413  C15  H153  single    0.970  0.020  1.090
 413  C12  C11   aromatic  1.383  0.020  1.383
 413  C12  O4    single    1.349  0.020  1.349
 413  C11  C10   aromatic  1.395  0.020  1.395
 413  C11  H11   single    0.930  0.020  1.080
 413  C10  H10   single    0.930  0.020  1.080
 413  O4   C16   single    1.414  0.020  1.414
 413  C16  C17   single    1.507  0.020  1.507
 413  C16  H161  single    0.970  0.020  1.090
 413  C16  H162  single    0.970  0.020  1.090
 413  C17  C22   aromatic  1.393  0.020  1.393
 413  C17  C18   aromatic  1.390  0.020  1.390
 413  C22  C21   aromatic  1.387  0.020  1.387
 413  C22  H22   single    0.930  0.020  1.080
 413  C21  C20   aromatic  1.390  0.020  1.390
 413  C21  H21   single    0.930  0.020  1.080
 413  C20  C19   aromatic  1.388  0.020  1.388
 413  C20  H20   single    0.930  0.020  1.080
 413  C19  C18   aromatic  1.389  0.020  1.389
 413  C19  H19   single    0.930  0.020  1.080
 413  C18  H18   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
 413  C8    C31  N4    114.30  3.000
 413  C8    C31  O31   122.20  3.000
 413  N4    C31  O31   123.39  3.000
 413  H4    N4   C23   117.34  3.000
 413  H4    N4   C31   119.16  3.000
 413  C23   N4   C31   121.13  3.000
 413  H23   C23  C30   108.09  3.000
 413  H23   C23  C24   109.01  3.000
 413  C30   C23  C24   108.89  3.000
 413  H23   C23  N4    109.99  3.000
 413  C30   C23  N4    108.38  3.000
 413  C24   C23  N4    112.39  3.000
 413  C29   C24  C25   119.52  3.000
 413  C29   C24  C23   120.31  3.000
 413  C25   C24  C23   120.17  3.000
 413  H25   C25  C26   119.23  3.000
 413  H25   C25  C24   120.59  3.000
 413  C26   C25  C24   120.17  3.000
 413  H26   C26  C27   120.03  3.000
 413  H26   C26  C25   119.80  3.000
 413  C27   C26  C25   120.17  3.000
 413  H27   C27  C28   120.18  3.000
 413  H27   C27  C26   120.06  3.000
 413  C28   C27  C26   119.76  3.000
 413  H28   C28  C29   119.80  3.000
 413  H28   C28  C27   120.17  3.000
 413  C29   C28  C27   120.03  3.000
 413  H29   C29  C28   119.87  3.000
 413  H29   C29  C24   119.78  3.000
 413  C28   C29  C24   120.34  3.000
 413  O40   C30  O30   124.80  3.000
 413  O40   C30  C23   111.17  3.000
 413  O30   C30  C23   124.01  3.000
 413  H40   O40  C30   110.49  3.000
 413  H8    C8   C9    108.41  3.000
 413  H8    C8   N3    110.27  3.000
 413  C9    C8   N3    115.03  3.000
 413  H8    C8   C31   108.53  3.000
 413  C9    C8   C31   105.98  3.000
 413  N3    C8   C31   108.38  3.000
 413  H3    N3   C5    117.20  3.000
 413  H3    N3   C8    115.68  3.000
 413  C5    N3   C8    123.37  3.000
 413  C6    C5   C4    117.79  3.000
 413  C6    C5   N3    119.42  3.000
 413  C4    C5   N3    122.78  3.000
 413  HA    C4   C3    118.48  3.000
 413  HA    C4   C5    121.03  3.000
 413  C3    C4   C5    120.48  3.000
 413  HB    C3   C2    120.62  3.000
 413  HB    C3   C4    117.53  3.000
 413  C2    C3   C4    121.84  3.000
 413  H6    C6   C7    119.66  3.000
 413  H6    C6   C5    119.35  3.000
 413  C7    C6   C5    120.98  3.000
 413  H7    C7   C2    119.28  3.000
 413  H7    C7   C6    119.23  3.000
 413  C2    C7   C6    121.49  3.000
 413  C1    C2   C7    119.86  3.000
 413  C1    C2   C3    122.72  3.000
 413  C7    C2   C3    117.41  3.000
 413  N1    C1   N2    125.23  3.000
 413  N1    C1   C2    115.62  3.000
 413  N2    C1   C2    119.10  3.000
 413  HN2   N2   C1    110.96  3.000
 413  H1N2  N1   H1N1  113.11  3.000
 413  H1N2  N1   C1    118.31  3.000
 413  H1N1  N1   C1    116.86  3.000
 413  C10   C9   C14   119.50  3.000
 413  C10   C9   C8    120.88  3.000
 413  C14   C9   C8    119.42  3.000
 413  H14   C14  C13   120.32  3.000
 413  H14   C14  C9    119.03  3.000
 413  C13   C14  C9    120.64  3.000
 413  C12   C13  O3    115.47  3.000
 413  C12   C13  C14   119.68  3.000
 413  O3    C13  C14   124.84  3.000
 413  C15   O3   C13   118.05  3.000
 413  H153  C15  H152  108.89  3.000
 413  H153  C15  H151  108.80  3.000
 413  H152  C15  H151  108.81  3.000
 413  H153  C15  O3    111.76  3.000
 413  H152  C15  O3    111.94  3.000
 413  H151  C15  O3    106.55  3.000
 413  O4    C12  C11   125.55  3.000
 413  O4    C12  C13   115.09  3.000
 413  C11   C12  C13   119.36  3.000
 413  H11   C11  C10   118.51  3.000
 413  H11   C11  C12   121.14  3.000
 413  C10   C11  C12   120.35  3.000
 413  H10   C10  C11   119.14  3.000
 413  H10   C10  C9    120.39  3.000
 413  C11   C10  C9    120.47  3.000
 413  C16   O4   C12   119.04  3.000
 413  H162  C16  H161  106.72  3.000
 413  H162  C16  C17   110.54  3.000
 413  H161  C16  C17   109.99  3.000
 413  H162  C16  O4    111.51  3.000
 413  H161  C16  O4    104.62  3.000
 413  C17   C16  O4    113.09  3.000
 413  C18   C17  C22   119.09  3.000
 413  C18   C17  C16   120.14  3.000
 413  C22   C17  C16   120.75  3.000
 413  H22   C22  C21   119.45  3.000
 413  H22   C22  C17   120.21  3.000
 413  C21   C22  C17   120.34  3.000
 413  H21   C21  C20   120.01  3.000
 413  H21   C21  C22   119.70  3.000
 413  C20   C21  C22   120.29  3.000
 413  H20   C20  C19   120.22  3.000
 413  H20   C20  C21   120.16  3.000
 413  C19   C20  C21   119.63  3.000
 413  H19   C19  C18   119.76  3.000
 413  H19   C19  C20   120.24  3.000
 413  C18   C19  C20   119.99  3.000
 413  H18   C18  C19   119.70  3.000
 413  H18   C18  C17   119.65  3.000
 413  C19   C18  C17   120.66  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
 413  CONST_01  C27   C26  C25  C24     0.00   0.0  0
 413  CONST_02  C27   C28  C29  C24     0.00   0.0  0
 413  CONST_03  C28   C29  C24  C25     0.00   0.0  0
 413  CONST_04  C28   C27  C26  C25     0.00   0.0  0
 413  CONST_05  C29   C24  C25  C26     0.00   0.0  0
 413  CONST_06  C29   C28  C27  C26     0.00   0.0  0
 413  CONST_07  C2    C3   C4   C5      0.00   0.0  0
 413  CONST_08  C2    C7   C6   C5      0.00   0.0  0
 413  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 413  CONST_10  C7    C2   C3   C4      0.00   0.0  0
 413  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 413  CONST_12  C6    C7   C2   C3      0.00   0.0  0
 413  CONST_13  C12   C13  C14  C9      0.00   0.0  0
 413  CONST_14  C12   C11  C10  C9      0.00   0.0  0
 413  CONST_15  C11   C10  C9   C14     0.00   0.0  0
 413  CONST_16  C11   C12  C13  C14     0.00   0.0  0
 413  CONST_17  C10   C9   C14  C13     0.00   0.0  0
 413  CONST_18  C10   C11  C12  C13     0.00   0.0  0
 413  CONST_19  C20   C21  C22  C17     0.00   0.0  0
 413  CONST_20  C20   C19  C18  C17     0.00   0.0  0
 413  CONST_21  C19   C18  C17  C22     0.00   0.0  0
 413  CONST_22  C19   C20  C21  C22     0.00   0.0  0
 413  CONST_23  C18   C17  C22  C21     0.00   0.0  0
 413  CONST_24  C18   C19  C20  C21     0.00   0.0  0
 413  CONST_25  C26   C25  C24  C23   180.00   0.0  0
 413  CONST_26  C28   C29  C24  C23   180.00   0.0  0
 413  CONST_27  C13   C14  C9   C8    180.00   0.0  0
 413  CONST_28  C11   C10  C9   C8    180.00   0.0  0
 413  CONST_29  C3    C4   C5   N3    180.00   0.0  0
 413  CONST_30  C7    C6   C5   N3    180.00   0.0  0
 413  CONST_31  C1    C2   C3   C4    180.00   0.0  0
 413  CONST_32  C1    C2   C7   C6    180.00   0.0  0
 413  CONST_33  O3    C13  C14  C9    180.00   0.0  0
 413  CONST_34  O4    C12  C13  C14   180.00   0.0  0
 413  CONST_35  C11   C12  C13  O3    180.00   0.0  0
 413  CONST_36  O4    C12  C11  C10   180.00   0.0  0
 413  CONST_37  C21   C22  C17  C16   180.00   0.0  0
 413  CONST_38  C19   C18  C17  C16   180.00   0.0  0
 413  CONST_39  H26   C26  C25  C24   180.00   0.0  0
 413  CONST_40  H28   C28  C29  C24   180.00   0.0  0
 413  CONST_41  H29   C29  C24  C25   180.00   0.0  0
 413  CONST_42  H27   C27  C26  C25   180.00   0.0  0
 413  CONST_43  H25   C25  C26  C27   180.00   0.0  0
 413  CONST_44  HB    C3   C4   C5    180.00   0.0  0
 413  CONST_45  H7    C7   C6   C5    180.00   0.0  0
 413  CONST_46  H6    C6   C5   C4    180.00   0.0  0
 413  CONST_47  HA    C4   C5   C6    180.00   0.0  0
 413  CONST_48  H11   C11  C10  C9    180.00   0.0  0
 413  CONST_49  H10   C10  C9   C14   180.00   0.0  0
 413  CONST_50  H14   C14  C13  C12   180.00   0.0  0
 413  CONST_51  H21   C21  C22  C17   180.00   0.0  0
 413  CONST_52  H19   C19  C18  C17   180.00   0.0  0
 413  CONST_53  H18   C18  C17  C22   180.00   0.0  0
 413  CONST_54  H20   C20  C21  C22   180.00   0.0  0
 413  CONST_55  H22   C22  C21  C20   180.00   0.0  0
 413  CONST_56  C4    C5   N3   C8      0.00   0.0  0
 413  CONST_57  C6    C5   N3   C8    180.00   0.0  0
 413  CONST_58  H3    N3   C5   C4    180.00   0.0  0
 413  CONST_59  HN2   N2   C1   C2    180.00   0.0  0
 413  CONST_60  H1N1  N1   C1   C2    180.00   0.0  0
 413  CONST_64  H4    N4   C31  O31   180.00   0.0  0
 413  CONST_65  H40   O40  C30  C23   180.00   0.0  0
 413  Var_01    N2    C1   C2   C3    159.51  30.0  2
 413  Var_02    C12   C13  O3   C15   175.36  30.0  3
 413  Var_03    C17   C16  O4   C12   -68.36  30.0  3
 413  Var_04    C22   C17  C16  O4    -39.23  30.0  2
 413  Var_05    H151  C15  O3   C13  -177.43  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
 413  chir_01  C23  N4  C24  C30  negativ
 413  chir_02  C8   N3  C9   C31  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
 413  plan-1  C23   0.020
 413  plan-1  C24   0.020
 413  plan-1  C25   0.020
 413  plan-1  C26   0.020
 413  plan-1  C27   0.020
 413  plan-1  C28   0.020
 413  plan-1  C29   0.020
 413  plan-1  H25   0.020
 413  plan-1  H26   0.020
 413  plan-1  H27   0.020
 413  plan-1  H28   0.020
 413  plan-1  H29   0.020
 413  plan-2  N3    0.020
 413  plan-2  C5    0.020
 413  plan-2  C4    0.020
 413  plan-2  C3    0.020
 413  plan-2  C6    0.020
 413  plan-2  C7    0.020
 413  plan-2  C2    0.020
 413  plan-2  C1    0.020
 413  plan-2  HA    0.020
 413  plan-2  HB    0.020
 413  plan-2  H6    0.020
 413  plan-2  H7    0.020
 413  plan-3  C8    0.020
 413  plan-3  C9    0.020
 413  plan-3  C14   0.020
 413  plan-3  C13   0.020
 413  plan-3  O3    0.020
 413  plan-3  C12   0.020
 413  plan-3  C11   0.020
 413  plan-3  C10   0.020
 413  plan-3  O4    0.020
 413  plan-3  H14   0.020
 413  plan-3  H11   0.020
 413  plan-3  H10   0.020
 413  plan-4  C16   0.020
 413  plan-4  C17   0.020
 413  plan-4  C22   0.020
 413  plan-4  C21   0.020
 413  plan-4  C20   0.020
 413  plan-4  C19   0.020
 413  plan-4  C18   0.020
 413  plan-4  H22   0.020
 413  plan-4  H21   0.020
 413  plan-4  H20   0.020
 413  plan-4  H19   0.020
 413  plan-4  H18   0.020
 413  plan-5  O31   0.020
 413  plan-5  C31   0.020
 413  plan-5  N4    0.020
 413  plan-5  C23   0.020
 413  plan-5  C8    0.020
 413  plan-5  H4    0.020
 413  plan-6  C8    0.020
 413  plan-6  N3    0.020
 413  plan-6  C5    0.020
 413  plan-6  H3    0.020
 413  plan-7  C2    0.020
 413  plan-7  C1    0.020
 413  plan-7  N2    0.020
 413  plan-7  N1    0.020
 413  plan-7  HN2   0.020
 413  plan-7  H1N1  0.020
 413  plan-7  H1N2  0.020
 413  plan-8  C23   0.020
 413  plan-8  C30   0.020
 413  plan-8  O30   0.020
 413  plan-8  O40   0.020
 413  plan-8  H40   0.020

