# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:26:43 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  69  40  .  2021-08-04  2021-08-04  
;
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  -0.480   9.6039  39.4505  34.5879
 413  C31   C  C      0   0.566   9.0396  39.8775  33.5913
 413  N4    N  NH1    0  -0.638   7.7972  40.3592  33.5810
 413  C23   C  CH1    0  -0.273   7.0329  40.6405  34.7678
 413  C24   C  CR6    0   0.148   7.6809  41.6994  35.6289
 413  C25   C  CR16   0  -0.283   8.3638  42.7705  35.0580
 413  C26   C  CR16   0  -0.242   8.9323  43.7529  35.8577
 413  C27   C  CR16   0  -0.275   8.8167  43.6854  37.2402
 413  C28   C  CR16   0  -0.248   8.1283  42.6248  37.8160
 413  C29   C  CR16   0  -0.314   7.5659  41.6410  37.0140
 413  C30   C  C      0   0.425   5.6129  41.1328  34.3516
 413  O30   O  O      0  -0.586   5.4414  41.3730  33.1423
 413  O40   O  OC    -1  -0.584   4.8020  41.2523  35.2804
 413  C8    C  CH1    0  -0.304   9.7588  39.9665  32.2393
 413  N3    N  NH1    0  -0.701  10.9039  39.1087  32.2814
 413  C5    C  C      0   0.397  11.7266  38.8917  31.2164
 413  C4    C  C1     0  -0.327  11.3948  39.2792  29.9114
 413  C3    C  C1     0  -0.283  12.2398  38.9859  28.8539
 413  C6    C  C1     0  -0.345  12.9483  38.2224  31.4088
 413  C7    C  C1     0  -0.265  13.7803  37.9448  30.3468
 413  C2    C  C      0   0.012  13.4431  38.3089  29.0402
 413  C1    C  C      0   0.327  14.3621  37.9884  27.9223
 413  N2    N  N      0  -0.662  15.5903  37.7326  28.1774
 413  N1    N  NH2    0  -0.827  13.8106  38.0420  26.6698
 413  C9    C  CR6    0   0.136  10.0712  41.4330  32.0023
 413  C14   C  CR16   0  -0.410  11.0254  42.0716  32.7969
 413  C13   C  CR6    0   0.315  11.2601  43.4283  32.6648
 413  O3    O  O2     0  -0.464  12.1400  44.1309  33.4009
 413  C15   C  CH3    0  -0.438  12.8268  43.4570  34.4355
 413  C12   C  CR6    0   0.317  10.5350  44.1734  31.7104
 413  C11   C  CR16   0  -0.343   9.5982  43.5327  30.9206
 413  C10   C  CR16   0  -0.335   9.3649  42.1665  31.0719
 413  O4    O  O2     0  -0.474  10.8300  45.4896  31.6649
 413  C16   C  CH2    0  -0.253  10.2685  46.2803  30.6374
 413  C17   C  CR6    0   0.040  10.8139  45.9554  29.2707
 413  C22   C  CR16   0  -0.277  12.1522  45.6122  29.0982
 413  C21   C  CR16   0  -0.241  12.6516  45.3531  27.8297
 413  C20   C  CR16   0  -0.266  11.8222  45.4422  26.7182
 413  C19   C  CR16   0  -0.242  10.4881  45.7872  26.8837
 413  C18   C  CR16   0  -0.296   9.9874  46.0356  28.1553
 413  H4    H  HNH1   0   0.391   7.3808  40.7069  32.7265
 413  H23   H  HCH1   0   0.263   6.9129  39.7292  35.3615
 413  H25   H  HCR6   0   0.245   8.4717  42.8379  33.9818
 413  H26   H  HCR6   0   0.246   9.4686  44.5732  35.3970
 413  H27   H  HCR6   0   0.250   9.2633  44.4500  37.8629
 413  H28   H  HCR6   0   0.250   8.0345  42.5593  38.8928
 413  H29   H  HCR6   0   0.242   7.0427  40.8097  37.4708
 413  H8    H  HCH1   0   0.289   9.0675  39.6309  31.4569
 413  H3    H  HNH1   0   0.386  11.2653  38.9084  33.2016
 413  HA    H  H      0   0.263  10.4783  39.8150  29.7066
 413  HB    H  H      0   0.250  11.9427  39.3214  27.8682
 413  H6    H  H      0   0.258  13.2356  37.9191  32.4088
 413  H7    H  H      0   0.249  14.7122  37.4256  30.5274
 413  HN2   H  H      0   0.319  16.0954  37.4930  27.3284
 413  H1N1  H  HNH2   0   0.387  14.3675  37.6794  25.9124
 413  H1N2  H  HNH2   0   0.391  12.8304  37.8347  26.5721
 413  H14   H  HCR6   0   0.273  11.5695  41.4917  33.5311
 413  H151  H  HCH3   0   0.261  13.4544  44.1978  34.9248
 413  H152  H  HCH3   0   0.228  13.4635  42.6562  34.0500
 413  H153  H  HCH3   0   0.226  12.1378  43.0354  35.1730
 413  H11   H  HCR6   0   0.279   9.0313  44.0732  30.1757
 413  H10   H  HCR6   0   0.254   8.6242  41.6858  30.4432
 413  H161  H  HCH2   0   0.277  10.5263  47.3065  30.9053
 413  H162  H  HCH2   0   0.242   9.1746  46.2191  30.6386
 413  H22   H  HCR6   0   0.254  12.8115  45.5436  29.9546
 413  H21   H  HCR6   0   0.256  13.6930  45.0840  27.7077
 413  H20   H  HCR6   0   0.257  12.2140  45.2407  25.7297
 413  H19   H  HCR6   0   0.257   9.8328  45.8548  26.0250
 413  H18   H  HCR6   0   0.255   8.9404  46.2880  28.2801

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    1.222  0.020  1.222
 413  C31  N4    single    1.333  0.020  1.333
 413  C31  C8    single    1.534  0.020  1.534
 413  N4   C23   single    1.439  0.020  1.439
 413  N4   H4    single    0.860  0.020  1.020
 413  C23  C24   single    1.511  0.020  1.511
 413  C23  C30   single    1.560  0.020  1.560
 413  C23  H23   single    0.970  0.020  1.090
 413  C24  C25   aromatic  1.393  0.020  1.393
 413  C24  C29   aromatic  1.391  0.020  1.391
 413  C25  C26   aromatic  1.388  0.020  1.388
 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   deloc     1.245  0.020  1.245
 413  C30  O40   deloc     1.239  0.020  1.239
 413  C8   N3    single    1.431  0.020  1.431
 413  C8   C9    single    1.518  0.020  1.518
 413  C8   H8    single    0.970  0.020  1.090
 413  N3   C5    single    1.363  0.020  1.363
 413  N3   H3    single    0.890  0.020  1.040
 413  C5   C4    aromatic  1.401  0.020  1.401
 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    1.370  0.020  1.370
 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  1.379  0.020  1.379
 413  C14  C13   aromatic  1.383  0.020  1.383
 413  C14  H14   single    0.930  0.020  1.080
 413  C13  O3    single    1.345  0.020  1.345
 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    1.350  0.020  1.350
 413  C11  C10   aromatic  1.394  0.020  1.394
 413  C11  H11   single    0.930  0.020  1.080
 413  C10  H10   single    0.930  0.020  1.080
 413  O4   C16   single    1.413  0.020  1.413
 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  1.392  0.020  1.392
 413  C17  C18   aromatic  1.391  0.020  1.391
 413  C22  C21   aromatic  1.388  0.020  1.388
 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    114.16  3.000
 413  C8    C31  O31   121.50  3.000
 413  N4    C31  O31   124.26  3.000
 413  H4    N4   C23   114.24  3.000
 413  H4    N4   C31   120.95  3.000
 413  C23   N4   C31   124.01  3.000
 413  H23   C23  C30   107.93  3.000
 413  H23   C23  C24   108.75  3.000
 413  C30   C23  C24   108.75  3.000
 413  H23   C23  N4    110.05  3.000
 413  C30   C23  N4    108.97  3.000
 413  C24   C23  N4    112.28  3.000
 413  C29   C24  C25   118.75  3.000
 413  C29   C24  C23   120.17  3.000
 413  C25   C24  C23   121.05  3.000
 413  H25   C25  C26   119.16  3.000
 413  H25   C25  C24   120.25  3.000
 413  C26   C25  C24   120.59  3.000
 413  H26   C26  C27   120.10  3.000
 413  H26   C26  C25   119.58  3.000
 413  C27   C26  C25   120.32  3.000
 413  H27   C27  C28   120.34  3.000
 413  H27   C27  C26   120.26  3.000
 413  C28   C27  C26   119.40  3.000
 413  H28   C28  C29   119.77  3.000
 413  H28   C28  C27   120.08  3.000
 413  C29   C28  C27   120.15  3.000
 413  H29   C29  C28   119.73  3.000
 413  H29   C29  C24   119.48  3.000
 413  C28   C29  C24   120.79  3.000
 413  O40   C30  O30   128.29  3.000
 413  O40   C30  C23   115.23  3.000
 413  O30   C30  C23   116.46  3.000
 413  H8    C8   C9    108.30  3.000
 413  H8    C8   N3    109.99  3.000
 413  C9    C8   N3    114.76  3.000
 413  H8    C8   C31   108.39  3.000
 413  C9    C8   C31   106.87  3.000
 413  N3    C8   C31   108.32  3.000
 413  H3    N3   C5    117.71  3.000
 413  H3    N3   C8    115.62  3.000
 413  C5    N3   C8    123.73  3.000
 413  C6    C5   C4    117.70  3.000
 413  C6    C5   N3    119.55  3.000
 413  C4    C5   N3    122.73  3.000
 413  HA    C4   C3    118.52  3.000
 413  HA    C4   C5    120.94  3.000
 413  C3    C4   C5    120.53  3.000
 413  HB    C3   C2    120.61  3.000
 413  HB    C3   C4    117.52  3.000
 413  C2    C3   C4    121.86  3.000
 413  H6    C6   C7    119.67  3.000
 413  H6    C6   C5    119.32  3.000
 413  C7    C6   C5    121.01  3.000
 413  H7    C7   C2    119.26  3.000
 413  H7    C7   C6    119.23  3.000
 413  C2    C7   C6    121.51  3.000
 413  C1    C2   C7    119.95  3.000
 413  C1    C2   C3    122.66  3.000
 413  C7    C2   C3    117.38  3.000
 413  N1    C1   N2    125.19  3.000
 413  N1    C1   C2    115.57  3.000
 413  N2    C1   C2    119.19  3.000
 413  HN2   N2   C1    110.94  3.000
 413  H1N2  N1   H1N1  113.03  3.000
 413  H1N2  N1   C1    118.21  3.000
 413  H1N1  N1   C1    116.79  3.000
 413  C10   C9   C14   119.38  3.000
 413  C10   C9   C8    120.91  3.000
 413  C14   C9   C8    119.58  3.000
 413  H14   C14  C13   120.33  3.000
 413  H14   C14  C9    118.98  3.000
 413  C13   C14  C9    120.68  3.000
 413  C12   C13  O3    115.49  3.000
 413  C12   C13  C14   119.69  3.000
 413  O3    C13  C14   124.82  3.000
 413  C15   O3   C13   118.00  3.000
 413  H153  C15  H152  108.80  3.000
 413  H153  C15  H151  108.83  3.000
 413  H152  C15  H151  108.76  3.000
 413  H153  C15  O3    111.80  3.000
 413  H152  C15  O3    111.97  3.000
 413  H151  C15  O3    106.57  3.000
 413  O4    C12  C11   125.50  3.000
 413  O4    C12  C13   115.17  3.000
 413  C11   C12  C13   119.32  3.000
 413  H11   C11  C10   118.49  3.000
 413  H11   C11  C12   121.15  3.000
 413  C10   C11  C12   120.36  3.000
 413  H10   C10  C11   119.08  3.000
 413  H10   C10  C9    120.35  3.000
 413  C11   C10  C9    120.57  3.000
 413  C16   O4   C12   118.91  3.000
 413  H162  C16  H161  106.74  3.000
 413  H162  C16  C17   110.50  3.000
 413  H161  C16  C17   109.87  3.000
 413  H162  C16  O4    111.39  3.000
 413  H161  C16  O4    104.70  3.000
 413  C17   C16  O4    113.27  3.000
 413  C18   C17  C22   119.09  3.000
 413  C18   C17  C16   120.00  3.000
 413  C22   C17  C16   120.89  3.000
 413  H22   C22  C21   119.47  3.000
 413  H22   C22  C17   120.18  3.000
 413  C21   C22  C17   120.35  3.000
 413  H21   C21  C20   120.00  3.000
 413  H21   C21  C22   119.71  3.000
 413  C20   C21  C22   120.29  3.000
 413  H20   C20  C19   120.21  3.000
 413  H20   C20  C21   120.17  3.000
 413  C19   C20  C21   119.62  3.000
 413  H19   C19  C18   119.80  3.000
 413  H19   C19  C20   120.19  3.000
 413  C18   C19  C20   120.01  3.000
 413  H18   C18  C19   119.68  3.000
 413  H18   C18  C17   119.67  3.000
 413  C19   C18  C17   120.65  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_62  C23   N4   C31  O31     0.00   0.0  0
 413  CONST_63  C8    C31  N4   C23   180.00   0.0  0
 413  CONST_64  H4    N4   C31  O31   180.00   0.0  0
 413  Var_01    N2    C1   C2   C3    159.66  30.0  2
 413  Var_02    C12   C13  O3   C15   175.65  30.0  3
 413  Var_03    C17   C16  O4   C12   -68.74  30.0  3
 413  Var_04    C22   C17  C16  O4    -36.63  30.0  2
 413  Var_05    H151  C15  O3   C13  -178.08  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

