# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:18:21 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: 2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
#
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
 989  989  '2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid'  ligand  70  39  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_989
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
 989  O22   O  OH1   0  -0.568  35.8971  28.9828  24.1166
 989  C21   C  C     0   0.459  34.7473  28.3864  24.3772
 989  O23   O  O     0  -0.398  33.9282  28.8698  25.1037
 989  C18   C  C     0   0.374  34.5831  26.9929  23.7664
 989  O20   O  O     0  -0.402  34.4403  26.0396  24.4931
 989  N17   N  NT    0  -0.628  34.6931  26.9428  22.4077
 989  C19   C  CR6   0   0.316  34.8612  25.6925  21.7584
 989  C28   C  CR16  0  -0.278  33.9844  25.3499  20.7399
 989  C27   C  CR16  0  -0.242  34.1205  24.1417  20.0741
 989  C26   C  CR16  0  -0.239  35.1248  23.2587  20.4362
 989  C25   C  CR16  0  -0.269  35.9982  23.5946  21.4578
 989  C24   C  CR6   0  -0.056  35.8940  24.8161  22.1218
 989  C33   C  C     0   0.540  36.9246  25.1808  23.1315
 989  O34   O  O     0  -0.455  37.2625  26.3122  23.4027
 989  O35   O  OH1   0  -0.575  37.4756  24.1210  23.6906
 989  C10   C  CR6   0   0.132  34.3155  28.0788  21.6361
 989  C9    C  CR16  0  -0.259  33.0725  28.6193  21.8145
 989  C8    C  CR16  0  -0.323  32.6620  29.7212  21.0472
 989  C7    C  CR6   0   0.121  33.4665  30.2570  20.0788
 989  C3    C  CR66  0   0.085  34.7743  29.7215  19.8871
 989  C4    C  CR66  0   0.156  35.2135  28.6261  20.6802
 989  C5    C  CR16  0  -0.323  36.5223  28.1261  20.5006
 989  C6    C  CR16  0  -0.255  37.3607  28.6731  19.5678
 989  C1    C  CR16  0  -0.243  36.9305  29.7515  18.7755
 989  C2    C  CR16  0  -0.344  35.6707  30.2618  18.9353
 989  C36   C  CH2   0  -0.598  32.9306  31.3535  19.2056
 989  C37   C  CH1   0  -0.144  32.5042  30.8504  17.8147
 989  N41   N  NH1   0  -0.649  31.8613  31.9343  17.1134
 989  C61   C  C     0   0.512  31.4719  31.8070  15.8257
 989  O66   O  O     0  -0.483  31.5858  30.7482  15.2286
 989  C62   C  CH3   0  -0.781  30.8858  33.0519  15.2125
 989  C40   C  C     0   0.548  31.6033  29.6223  17.9688
 989  O43   O  O     0  -0.481  32.0685  28.4967  17.8905
 989  N44   N  NH1   0  -0.624  30.3281  29.8861  18.2794
 989  C45   C  CH2   0  -0.265  29.3361  28.8650  18.5447
 989  C46   C  CH2   0  -0.469  28.2210  29.4023  19.4283
 989  C49   C  CH2   0  -0.412  28.6854  29.8353  20.8136
 989  C52   C  CH2   0  -0.415  27.5435  30.2991  21.7081
 989  C55   C  CH3   0  -0.663  28.0163  30.7307  23.0893
 989  H22   H  HOH1  0   0.496  36.4993  28.4260  23.5976
 989  H28   H  HCR6  0   0.280  33.1892  26.0297  20.4627
 989  H27   H  HCR6  0   0.278  33.4312  23.8914  19.2789
 989  H26   H  HCR6  0   0.274  35.2326  22.3112  19.9268
 989  H25   H  HCR6  0   0.281  36.7849  22.9015  21.7200
 989  H35   H  HOH1  0   0.495  38.1839  24.3920  24.2951
 989  H9    H  HCR6  0   0.286  32.3822  28.1788  22.5231
 989  H8    H  HCR6  0   0.260  31.6702  30.1231  21.2083
 989  H5    H  HCR6  0   0.257  36.8770  27.3082  21.1110
 989  H6    H  HCR6  0   0.266  38.3612  28.2802  19.4460
 989  H1    H  HCR6  0   0.266  37.5996  30.1846  18.0442
 989  H2    H  HCR6  0   0.257  35.3682  31.1048  18.3288
 989  H361  H  HCH2  0   0.282  32.0645  31.8048  19.6952
 989  H362  H  HCH2  0   0.286  33.6644  32.1528  19.0764
 989  H37   H  HCH1  0   0.276  33.3848  30.5122  17.2620
 989  H41   H  HNH1  0   0.413  31.8159  32.8401  17.5538
 989  H621  H  HCH3  0   0.264  30.5717  32.8593  14.1903
 989  H622  H  HCH3  0   0.267  30.0239  33.3941  15.7865
 989  H623  H  HCH3  0   0.269  31.6170  33.8611  15.2086
 989  H44   H  HNH1  0   0.393  30.0102  30.8422  18.2290
 989  H451  H  HCH2  0   0.242  28.9163  28.4873  17.6071
 989  H452  H  HCH2  0   0.237  29.8281  28.0250  19.0373
 989  H461  H  HCH2  0   0.226  27.7231  30.2383  18.9247
 989  H462  H  HCH2  0   0.238  27.4668  28.6171  19.5250
 989  H491  H  HCH2  0   0.210  29.2108  29.0012  21.2928
 989  H492  H  HCH2  0   0.213  29.4179  30.6446  20.7257
 989  H521  H  HCH2  0   0.213  27.0211  31.1305  21.2245
 989  H522  H  HCH2  0   0.214  26.8070  29.4955  21.8060
 989  H551  H  HCH3  0   0.228  27.1860  31.0738  23.7077
 989  H552  H  HCH3  0   0.217  28.5025  29.9076  23.6161
 989  H553  H  HCH3  0   0.217  28.7365  31.5480  23.0210

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
 989  O22  C21   single    1.321  0.020  1.321
 989  O22  H22   single    0.850  0.020  0.980
 989  C21  O23   double    1.197  0.020  1.197
 989  C21  C18   single    1.530  0.020  1.530
 989  C18  O20   double    1.207  0.020  1.207
 989  C18  N17   single    1.364  0.020  1.364
 989  N17  C19   single    1.419  0.020  1.419
 989  N17  C10   single    1.424  0.020  1.424
 989  C19  C28   aromatic  1.387  0.020  1.387
 989  C19  C24   aromatic  1.402  0.020  1.402
 989  C28  C27   aromatic  1.386  0.020  1.386
 989  C28  H28   single    0.930  0.020  1.080
 989  C27  C26   aromatic  1.386  0.020  1.386
 989  C27  H27   single    0.930  0.020  1.080
 989  C26  C25   aromatic  1.385  0.020  1.385
 989  C26  H26   single    0.930  0.020  1.080
 989  C25  C24   aromatic  1.394  0.020  1.394
 989  C25  H25   single    0.930  0.020  1.080
 989  C24  C33   single    1.488  0.020  1.488
 989  C33  O34   double    1.211  0.020  1.211
 989  C33  O35   single    1.319  0.020  1.319
 989  O35  H35   single    0.850  0.020  0.980
 989  C10  C9    aromatic  1.367  0.020  1.367
 989  C10  C4    aromatic  1.421  0.020  1.421
 989  C9   C8    aromatic  1.404  0.020  1.404
 989  C9   H9    single    0.930  0.020  1.080
 989  C8   C7    aromatic  1.368  0.020  1.368
 989  C8   H8    single    0.930  0.020  1.080
 989  C7   C3    aromatic  1.426  0.020  1.426
 989  C7   C36   single    1.501  0.020  1.501
 989  C3   C4    aromatic  1.422  0.020  1.422
 989  C3   C2    aromatic  1.415  0.020  1.415
 989  C4   C5    aromatic  1.413  0.020  1.413
 989  C5   C6    aromatic  1.368  0.020  1.368
 989  C5   H5    single    0.930  0.020  1.080
 989  C6   C1    aromatic  1.406  0.020  1.406
 989  C6   H6    single    0.930  0.020  1.080
 989  C1   C2    aromatic  1.369  0.020  1.369
 989  C1   H1    single    0.930  0.020  1.080
 989  C2   H2    single    0.930  0.020  1.080
 989  C36  C37   single    1.539  0.020  1.539
 989  C36  H361  single    0.970  0.020  1.090
 989  C36  H362  single    0.970  0.020  1.090
 989  C37  N41   single    1.442  0.020  1.442
 989  C37  C40   single    1.531  0.020  1.531
 989  C37  H37   single    0.970  0.020  1.090
 989  N41  C61   single    1.351  0.020  1.351
 989  N41  H41   single    0.860  0.020  1.020
 989  C61  O66   double    1.221  0.020  1.221
 989  C61  C62   single    1.506  0.020  1.506
 989  C62  H621  single    0.970  0.020  1.090
 989  C62  H622  single    0.970  0.020  1.090
 989  C62  H623  single    0.970  0.020  1.090
 989  C40  O43   double    1.220  0.020  1.220
 989  C40  N44   single    1.339  0.020  1.339
 989  N44  C45   single    1.448  0.020  1.448
 989  N44  H44   single    0.860  0.020  1.020
 989  C45  C46   single    1.521  0.020  1.521
 989  C45  H451  single    0.970  0.020  1.090
 989  C45  H452  single    0.970  0.020  1.090
 989  C46  C49   single    1.524  0.020  1.524
 989  C46  H461  single    0.970  0.020  1.090
 989  C46  H462  single    0.970  0.020  1.090
 989  C49  C52   single    1.523  0.020  1.523
 989  C49  H491  single    0.970  0.020  1.090
 989  C49  H492  single    0.970  0.020  1.090
 989  C52  C55   single    1.522  0.020  1.522
 989  C52  H521  single    0.970  0.020  1.090
 989  C52  H522  single    0.970  0.020  1.090
 989  C55  H551  single    0.970  0.020  1.090
 989  C55  H552  single    0.970  0.020  1.090
 989  C55  H553  single    0.970  0.020  1.090

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
 989  H22   O22  C21   112.73  3.000
 989  C18   C21  O23   122.45  3.000
 989  C18   C21  O22   115.19  3.000
 989  O23   C21  O22   122.21  3.000
 989  N17   C18  O20   125.46  3.000
 989  N17   C18  C21   114.99  3.000
 989  O20   C18  C21   119.44  3.000
 989  C10   N17  C19   119.10  3.000
 989  C10   N17  C18   119.27  3.000
 989  C19   N17  C18   119.86  3.000
 989  C24   C19  C28   120.10  3.000
 989  C24   C19  N17   121.29  3.000
 989  C28   C19  N17   118.61  3.000
 989  H28   C28  C27   119.77  3.000
 989  H28   C28  C19   119.83  3.000
 989  C27   C28  C19   120.40  3.000
 989  H27   C27  C26   120.43  3.000
 989  H27   C27  C28   119.49  3.000
 989  C26   C27  C28   120.07  3.000
 989  H26   C26  C25   119.81  3.000
 989  H26   C26  C27   120.51  3.000
 989  C25   C26  C27   119.69  3.000
 989  H25   C25  C24   120.04  3.000
 989  H25   C25  C26   118.84  3.000
 989  C24   C25  C26   121.10  3.000
 989  C33   C24  C25   119.09  3.000
 989  C33   C24  C19   122.19  3.000
 989  C25   C24  C19   118.62  3.000
 989  O35   C33  O34   122.62  3.000
 989  O35   C33  C24   112.33  3.000
 989  O34   C33  C24   125.02  3.000
 989  H35   O35  C33   110.17  3.000
 989  C4    C10  C9    120.67  3.000
 989  C4    C10  N17   120.27  3.000
 989  C9    C10  N17   119.06  3.000
 989  H9    C9   C8    119.37  3.000
 989  H9    C9   C10   120.28  3.000
 989  C8    C9   C10   120.31  3.000
 989  H8    C8   C7    119.92  3.000
 989  H8    C8   C9    118.56  3.000
 989  C7    C8   C9    121.48  3.000
 989  C36   C7   C3    121.57  3.000
 989  C36   C7   C8    119.21  3.000
 989  C3    C7   C8    119.16  3.000
 989  C2    C3   C4    118.28  3.000
 989  C2    C3   C7    121.88  3.000
 989  C4    C3   C7    119.84  3.000
 989  C5    C4   C3    119.21  3.000
 989  C5    C4   C10   122.32  3.000
 989  C3    C4   C10   118.47  3.000
 989  H5    C5   C6    119.12  3.000
 989  H5    C5   C4    120.03  3.000
 989  C6    C5   C4    120.85  3.000
 989  H6    C6   C1    119.89  3.000
 989  H6    C6   C5    119.89  3.000
 989  C1    C6   C5    120.23  3.000
 989  H1    C1   C2    119.93  3.000
 989  H1    C1   C6    119.93  3.000
 989  C2    C1   C6    120.14  3.000
 989  H2    C2   C1    118.86  3.000
 989  H2    C2   C3    119.85  3.000
 989  C1    C2   C3    121.29  3.000
 989  H362  C36  H361  106.46  3.000
 989  H362  C36  C37   108.56  3.000
 989  H361  C36  C37   108.68  3.000
 989  H362  C36  C7    111.32  3.000
 989  H361  C36  C7    108.91  3.000
 989  C37   C36  C7    112.70  3.000
 989  H37   C37  C40   106.07  3.000
 989  H37   C37  N41   110.22  3.000
 989  C40   C37  N41   112.92  3.000
 989  H37   C37  C36   109.56  3.000
 989  C40   C37  C36   109.53  3.000
 989  N41   C37  C36   108.50  3.000
 989  H41   N41  C61   119.20  3.000
 989  H41   N41  C37   118.88  3.000
 989  C61   N41  C37   121.41  3.000
 989  C62   C61  O66   123.64  3.000
 989  C62   C61  N41   114.98  3.000
 989  O66   C61  N41   121.38  3.000
 989  H623  C62  H622  107.40  3.000
 989  H623  C62  H621  108.78  3.000
 989  H622  C62  H621  108.80  3.000
 989  H623  C62  C61   110.71  3.000
 989  H622  C62  C61   110.64  3.000
 989  H621  C62  C61   110.42  3.000
 989  N44   C40  O43   124.04  3.000
 989  N44   C40  C37   115.20  3.000
 989  O43   C40  C37   120.60  3.000
 989  H44   N44  C45   117.48  3.000
 989  H44   N44  C40   118.39  3.000
 989  C45   N44  C40   123.79  3.000
 989  H452  C45  H451  107.10  3.000
 989  H452  C45  C46   109.90  3.000
 989  H451  C45  C46   109.78  3.000
 989  H452  C45  N44   108.46  3.000
 989  H451  C45  N44   110.43  3.000
 989  C46   C45  N44   111.07  3.000
 989  H462  C46  H461  105.97  3.000
 989  H462  C46  C49   109.51  3.000
 989  H461  C46  C49   109.85  3.000
 989  H462  C46  C45   107.67  3.000
 989  H461  C46  C45   109.61  3.000
 989  C49   C46  C45   113.90  3.000
 989  H492  C49  H491  106.07  3.000
 989  H492  C49  C52   108.88  3.000
 989  H491  C49  C52   109.54  3.000
 989  H492  C49  C46   109.93  3.000
 989  H491  C49  C46   109.10  3.000
 989  C52   C49  C46   113.08  3.000
 989  H522  C52  H521  106.02  3.000
 989  H522  C52  C55   109.63  3.000
 989  H521  C52  C55   109.50  3.000
 989  H522  C52  C49   109.48  3.000
 989  H521  C52  C49   109.25  3.000
 989  C55   C52  C49   112.73  3.000
 989  H553  C55  H552  107.52  3.000
 989  H553  C55  H551  107.59  3.000
 989  H552  C55  H551  107.62  3.000
 989  H553  C55  C52   111.13  3.000
 989  H552  C55  C52   111.25  3.000
 989  H551  C55  C52   111.54  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
 989  CONST_01  C26   C27  C28  C19     0.00   0.0  0
 989  CONST_02  C26   C25  C24  C19     0.00   0.0  0
 989  CONST_03  C25   C24  C19  C28     0.00   0.0  0
 989  CONST_04  C25   C26  C27  C28     0.00   0.0  0
 989  CONST_05  C24   C19  C28  C27     0.00   0.0  0
 989  CONST_06  C24   C25  C26  C27     0.00   0.0  0
 989  CONST_07  C7    C8   C9   C10     0.00   0.0  0
 989  CONST_08  C7    C3   C4   C10     0.00   0.0  0
 989  CONST_09  C2    C3   C4   C10   180.00   0.0  0
 989  CONST_10  C6    C5   C4   C10   180.00   0.0  0
 989  CONST_11  C3    C4   C10  C9      0.00   0.0  0
 989  CONST_12  C5    C4   C10  C9    180.00   0.0  0
 989  CONST_13  C3    C7   C8   C9      0.00   0.0  0
 989  CONST_14  C4    C10  C9   C8      0.00   0.0  0
 989  CONST_15  C4    C3   C7   C8      0.00   0.0  0
 989  CONST_16  C2    C3   C7   C8    180.00   0.0  0
 989  CONST_17  C5    C4   C3   C7    180.00   0.0  0
 989  CONST_18  C1    C2   C3   C7    180.00   0.0  0
 989  CONST_19  C6    C5   C4   C3      0.00   0.0  0
 989  CONST_20  C6    C1   C2   C3      0.00   0.0  0
 989  CONST_21  C1    C2   C3   C4      0.00   0.0  0
 989  CONST_22  C1    C6   C5   C4      0.00   0.0  0
 989  CONST_23  C2    C3   C4   C5      0.00   0.0  0
 989  CONST_24  C2    C1   C6   C5      0.00   0.0  0
 989  CONST_25  C27   C28  C19  N17   180.00   0.0  0
 989  CONST_26  C25   C24  C19  N17   180.00   0.0  0
 989  CONST_27  C8    C9   C10  N17   180.00   0.0  0
 989  CONST_28  C3    C4   C10  N17   180.00   0.0  0
 989  CONST_29  C5    C4   C10  N17     0.00   0.0  0
 989  CONST_30  C33   C24  C19  C28   180.00   0.0  0
 989  CONST_31  C33   C24  C25  C26   180.00   0.0  0
 989  CONST_32  C36   C7   C8   C9    180.00   0.0  0
 989  CONST_33  C36   C7   C3   C4    180.00   0.0  0
 989  CONST_34  C36   C7   C3   C2      0.00   0.0  0
 989  CONST_35  H27   C27  C28  C19   180.00   0.0  0
 989  CONST_36  H25   C25  C24  C19   180.00   0.0  0
 989  CONST_37  H26   C26  C27  C28   180.00   0.0  0
 989  CONST_38  H28   C28  C27  C26   180.00   0.0  0
 989  CONST_39  H8    C8   C9   C10   180.00   0.0  0
 989  CONST_40  H5    C5   C4   C10     0.00   0.0  0
 989  CONST_41  H9    C9   C8   C7    180.00   0.0  0
 989  CONST_42  H2    C2   C3   C7      0.00   0.0  0
 989  CONST_43  H1    C1   C2   C3    180.00   0.0  0
 989  CONST_44  H6    C6   C5   C4    180.00   0.0  0
 989  CONST_45  C19   N17  C18  C21   180.00   0.0  0
 989  CONST_47  C19   N17  C18  O20     0.00   0.0  0
 989  CONST_49  H35   O35  C33  C24   180.00   0.0  0
 989  CONST_50  O66   C61  N41  C37     0.00   0.0  0
 989  CONST_51  C62   C61  N41  C37   180.00   0.0  0
 989  CONST_52  C45   N44  C40  C37   180.00   0.0  0
 989  CONST_53  C45   N44  C40  O43     0.00   0.0  0
 989  CONST_54  H44   N44  C40  C37     0.00   0.0  0
 989  CONST_55  H41   N41  C61  O66   180.00   0.0  0
 989  CONST_56  H22   O22  C21  O23   180.00   0.0  0
 989  Var_01    C9    C10  N17  C19   111.48  30.0  2
 989  Var_02    C10   N17  C19  C28   -38.38  30.0  2
 989  Var_03    O34   C33  C24  C19   -25.44  30.0  2
 989  Var_04    C37   C36  C7   C8   -101.49  30.0  2
 989  Var_05    O20   C18  C21  O22   117.91  30.0  2
 989  Var_06    C46   C45  N44  C40   155.00  30.0  3
 989  Var_07    C49   C46  C45  N44   -62.93  30.0  3
 989  Var_08    C52   C49  C46  C45  -176.89  30.0  3
 989  Var_09    C55   C52  C49  C46  -179.96  30.0  3
 989  Var_10    H621  C62  C61  N41  -178.31  30.0  3
 989  Var_11    H551  C55  C52  C49   179.09  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
 989  chir_01  C37  C36  N41  C40  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
 989  plan-1  N17  0.020
 989  plan-1  C19  0.020
 989  plan-1  C28  0.020
 989  plan-1  C27  0.020
 989  plan-1  C26  0.020
 989  plan-1  C25  0.020
 989  plan-1  C24  0.020
 989  plan-1  C33  0.020
 989  plan-1  H28  0.020
 989  plan-1  H27  0.020
 989  plan-1  H26  0.020
 989  plan-1  H25  0.020
 989  plan-2  C24  0.020
 989  plan-2  C33  0.020
 989  plan-2  O34  0.020
 989  plan-2  O35  0.020
 989  plan-2  H35  0.020
 989  plan-3  N17  0.020
 989  plan-3  C10  0.020
 989  plan-3  C9   0.020
 989  plan-3  C8   0.020
 989  plan-3  C7   0.020
 989  plan-3  C3   0.020
 989  plan-3  C4   0.020
 989  plan-3  C5   0.020
 989  plan-3  C6   0.020
 989  plan-3  C1   0.020
 989  plan-3  C2   0.020
 989  plan-3  C36  0.020
 989  plan-3  H9   0.020
 989  plan-3  H8   0.020
 989  plan-3  H5   0.020
 989  plan-3  H6   0.020
 989  plan-3  H1   0.020
 989  plan-3  H2   0.020
 989  plan-4  C21  0.020
 989  plan-4  C18  0.020
 989  plan-4  O20  0.020
 989  plan-4  N17  0.020
 989  plan-4  C19  0.020
 989  plan-4  C10  0.020
 989  plan-5  C37  0.020
 989  plan-5  N41  0.020
 989  plan-5  C61  0.020
 989  plan-5  O66  0.020
 989  plan-5  C62  0.020
 989  plan-5  H41  0.020
 989  plan-6  C37  0.020
 989  plan-6  C40  0.020
 989  plan-6  O43  0.020
 989  plan-6  N44  0.020
 989  plan-6  C45  0.020
 989  plan-6  H44  0.020
 989  plan-7  O22  0.020
 989  plan-7  C21  0.020
 989  plan-7  O23  0.020
 989  plan-7  C18  0.020
 989  plan-7  H22  0.020

