# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 22:22:36 2020
#   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  68  39  .  2022-03-11  2022-03-11
;
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  OC    -1  -0.590   3.6671   1.5705  -3.7935
 989  C21   C  C      0   0.319   2.4582   1.8085  -3.6453
 989  O23   O  O      0  -0.566   1.9120   2.7779  -3.1014
 989  C18   C  C      0   0.397   1.5170   0.7796  -4.2976
 989  O20   O  O      0  -0.494   1.5833   0.5479  -5.4936
 989  N17   N  NT     0  -0.630   0.6245   0.1382  -3.4908
 989  C19   C  CR6    0   0.277  -0.3092  -0.7847  -4.0403
 989  C28   C  CR16   0  -0.270  -0.2899  -2.0883  -3.5516
 989  C27   C  CR16   0  -0.274  -1.1698  -3.0420  -4.0378
 989  C26   C  CR16   0  -0.251  -2.0550  -2.6996  -5.0503
 989  C25   C  CR16   0  -0.308  -2.0521  -1.4073  -5.5534
 989  C24   C  CR6    0  -0.063  -1.2085  -0.4204  -5.0455
 989  C33   C  C      0   0.374  -1.3552   0.9959  -5.5837
 989  O34   O  O      0  -0.577  -1.3431   1.9160  -4.7468
 989  O35   O  OC    -1  -0.600  -1.5298   1.0976  -6.8126
 989  C10   C  CR6    0   0.227   0.5475   0.3713  -2.0926
 989  C9    C  CR16   0  -0.256  -0.5408   1.0252  -1.5883
 989  C8    C  CR16   0  -0.349  -0.6837   1.2025  -0.2045
 989  C7    C  CR6    0   0.149   0.2579   0.7490   0.6841
 989  C3    C  CR66   0   0.075   1.4075   0.0768   0.1819
 989  C4    C  CR66   0   0.121   1.5453  -0.1381  -1.2201
 989  C5    C  CR16   0  -0.306   2.6638  -0.8637  -1.6958
 989  C6    C  CR16   0  -0.266   3.6121  -1.3428  -0.8353
 989  C1    C  CR16   0  -0.248   3.4996  -1.1020   0.5471
 989  C2    C  CR16   0  -0.351   2.4252  -0.4131   1.0383
 989  C36   C  CH2    0  -0.621   0.0169   0.9047   2.1585
 989  C37   C  CH1    0  -0.185  -0.4841  -0.4110   2.7920
 989  N41   N  NH1    0  -0.611  -1.5708  -0.9945   2.0539
 989  C61   C  C      0   0.520  -2.8045  -0.4612   2.0361
 989  O66   O  O      0  -0.499  -3.0842   0.5506   2.6643
 989  C62   C  CH3    0  -0.776  -3.8089  -1.2187   1.2051
 989  C40   C  C      0   0.572  -0.8466  -0.3453   4.2839
 989  O43   O  O      0  -0.498  -1.5411  -1.2139   4.7880
 989  N44   N  NH1    0  -0.648  -0.3050   0.6552   4.9896
 989  C45   C  CH2    0  -0.278  -0.4361   0.7663   6.4279
 989  C46   C  CH2    0  -0.427   0.5439  -0.1157   7.1931
 989  C49   C  CH2    0  -0.415   0.4070   0.0467   8.7014
 989  C52   C  CH2    0  -0.417   1.3667  -0.8407   9.4852
 989  C55   C  CH3    0  -0.662   1.2314  -0.6747  10.9925
 989  H28   H  HCR6   0   0.255   0.4223  -2.3589  -2.7816
 989  H27   H  HCR6   0   0.253  -1.1507  -4.0477  -3.6385
 989  H26   H  HCR6   0   0.249  -2.7405  -3.4355  -5.4505
 989  H25   H  HCR6   0   0.247  -2.7361  -1.1477  -6.3513
 989  H9    H  HCR6   0   0.263  -1.2822   1.4121  -2.2746
 989  H8    H  HCR6   0   0.246  -1.5636   1.7125   0.1694
 989  H5    H  HCR6   0   0.256   2.7672  -1.0572  -2.7541
 989  H6    H  HCR6   0   0.257   4.4567  -1.9006  -1.2178
 989  H1    H  HCR6   0   0.257   4.2632  -1.4662   1.2219
 989  H2    H  HCR6   0   0.247   2.3636  -0.2344   2.1036
 989  H361  H  HCH2   0   0.285  -0.7202   1.6920   2.3186
 989  H362  H  HCH2   0   0.260   0.9353   1.2247   2.6563
 989  H37   H  HCH1   0   0.303   0.3309  -1.1389   2.7403
 989  H41   H  HNH1   0   0.404  -1.3850  -1.8180   1.5071
 989  H621  H  HCH3   0   0.261  -4.6921  -0.6104   1.0287
 989  H622  H  HCH3   0   0.255  -3.3895  -1.5220   0.2459
 989  H623  H  HCH3   0   0.270  -4.1142  -2.1257   1.7294
 989  H44   H  HNH1   0   0.410   0.2761   1.3341   4.5296
 989  H451  H  HCH2   0   0.237  -1.4611   0.5237   6.7136
 989  H452  H  HCH2   0   0.245  -0.2746   1.8137   6.6862
 989  H461  H  HCH2   0   0.218   1.5647   0.1307   6.8854
 989  H462  H  HCH2   0   0.223   0.3756  -1.1609   6.9190
 989  H491  H  HCH2   0   0.212  -0.6216  -0.1811   9.0019
 989  H492  H  HCH2   0   0.211   0.5786   1.0939   8.9743
 989  H521  H  HCH2   0   0.212   2.3941  -0.6161   9.1829
 989  H522  H  HCH2   0   0.212   1.1922  -1.8866   9.2147
 989  H551  H  HCH3   0   0.226   1.9253  -1.3223  11.5294
 989  H552  H  HCH3   0   0.216   1.4370   0.3532  11.2970
 989  H553  H  HCH3   0   0.216   0.2224  -0.9208  11.3286

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   deloc     1.241  0.020  1.241
 989  C21  O23   deloc     1.238  0.020  1.238
 989  C21  C18   single    1.540  0.020  1.540
 989  C18  O20   double    1.220  0.020  1.220
 989  C18  N17   single    1.363  0.020  1.363
 989  N17  C19   single    1.423  0.020  1.423
 989  N17  C10   single    1.420  0.020  1.420
 989  C19  C28   aromatic  1.392  0.020  1.392
 989  C19  C24   aromatic  1.397  0.020  1.397
 989  C28  C27   aromatic  1.386  0.020  1.386
 989  C28  H28   single    0.930  0.020  1.080
 989  C27  C26   aromatic  1.388  0.020  1.388
 989  C27  H27   single    0.930  0.020  1.080
 989  C26  C25   aromatic  1.387  0.020  1.387
 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    1.522  0.020  1.522
 989  C33  O34   deloc     1.244  0.020  1.244
 989  C33  O35   deloc     1.245  0.020  1.245
 989  C10  C9    aromatic  1.366  0.020  1.366
 989  C10  C4    aromatic  1.420  0.020  1.420
 989  C9   C8    aromatic  1.402  0.020  1.402
 989  C9   H9    single    0.930  0.020  1.080
 989  C8   C7    aromatic  1.372  0.020  1.372
 989  C8   H8    single    0.930  0.020  1.080
 989  C7   C3    aromatic  1.423  0.020  1.423
 989  C7   C36   single    1.502  0.020  1.502
 989  C3   C4    aromatic  1.425  0.020  1.425
 989  C3   C2    aromatic  1.417  0.020  1.417
 989  C4   C5    aromatic  1.416  0.020  1.416
 989  C5   C6    aromatic  1.367  0.020  1.367
 989  C5   H5    single    0.930  0.020  1.080
 989  C6   C1    aromatic  1.408  0.020  1.408
 989  C6   H6    single    0.930  0.020  1.080
 989  C1   C2    aromatic  1.368  0.020  1.368
 989  C1   H1    single    0.930  0.020  1.080
 989  C2   H2    single    0.930  0.020  1.080
 989  C36  C37   single    1.544  0.020  1.544
 989  C36  H361  single    0.970  0.020  1.090
 989  C36  H362  single    0.970  0.020  1.090
 989  C37  N41   single    1.437  0.020  1.437
 989  C37  C40   single    1.537  0.020  1.537
 989  C37  H37   single    0.970  0.020  1.090
 989  N41  C61   single    1.344  0.020  1.344
 989  N41  H41   single    0.860  0.020  1.020
 989  C61  O66   double    1.223  0.020  1.223
 989  C61  C62   single    1.508  0.020  1.508
 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    1.221  0.020  1.221
 989  C40  N44   single    1.339  0.020  1.339
 989  N44  C45   single    1.449  0.020  1.449
 989  N44  H44   single    0.860  0.020  1.020
 989  C45  C46   single    1.524  0.020  1.524
 989  C45  H451  single    0.970  0.020  1.090
 989  C45  H452  single    0.970  0.020  1.090
 989  C46  C49   single    1.523  0.020  1.523
 989  C46  H461  single    0.970  0.020  1.090
 989  C46  H462  single    0.970  0.020  1.090
 989  C49  C52   single    1.524  0.020  1.524
 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  C18   C21  O23   116.07  3.000
 989  C18   C21  O22   114.63  3.000
 989  O23   C21  O22   129.22  3.000
 989  N17   C18  O20   121.76  3.000
 989  N17   C18  C21   117.64  3.000
 989  O20   C18  C21   120.60  3.000
 989  C10   N17  C19   116.82  3.000
 989  C10   N17  C18   122.76  3.000
 989  C19   N17  C18   120.40  3.000
 989  C24   C19  C28   120.37  3.000
 989  C24   C19  N17   122.07  3.000
 989  C28   C19  N17   117.55  3.000
 989  H28   C28  C27   119.67  3.000
 989  H28   C28  C19   119.50  3.000
 989  C27   C28  C19   120.82  3.000
 989  H27   C27  C26   120.65  3.000
 989  H27   C27  C28   119.92  3.000
 989  C26   C27  C28   119.42  3.000
 989  H26   C26  C25   120.05  3.000
 989  H26   C26  C27   120.39  3.000
 989  C25   C26  C27   119.56  3.000
 989  H25   C25  C24   118.76  3.000
 989  H25   C25  C26   119.31  3.000
 989  C24   C25  C26   121.92  3.000
 989  C33   C24  C25   118.13  3.000
 989  C33   C24  C19   123.99  3.000
 989  C25   C24  C19   117.84  3.000
 989  O35   C33  O34   127.22  3.000
 989  O35   C33  C24   116.00  3.000
 989  O34   C33  C24   116.71  3.000
 989  C4    C10  C9    120.31  3.000
 989  C4    C10  N17   120.55  3.000
 989  C9    C10  N17   119.04  3.000
 989  H9    C9   C8    120.73  3.000
 989  H9    C9   C10   118.88  3.000
 989  C8    C9   C10   120.39  3.000
 989  H8    C8   C7    119.31  3.000
 989  H8    C8   C9    118.86  3.000
 989  C7    C8   C9    121.83  3.000
 989  C36   C7   C3    121.66  3.000
 989  C36   C7   C8    119.43  3.000
 989  C3    C7   C8    118.82  3.000
 989  C2    C3   C4    118.22  3.000
 989  C2    C3   C7    122.01  3.000
 989  C4    C3   C7    119.77  3.000
 989  C5    C4   C3    118.97  3.000
 989  C5    C4   C10   122.18  3.000
 989  C3    C4   C10   118.85  3.000
 989  H5    C5   C6    119.16  3.000
 989  H5    C5   C4    119.76  3.000
 989  C6    C5   C4    121.07  3.000
 989  H6    C6   C1    119.85  3.000
 989  H6    C6   C5    119.97  3.000
 989  C1    C6   C5    120.18  3.000
 989  H1    C1   C2    119.99  3.000
 989  H1    C1   C6    119.90  3.000
 989  C2    C1   C6    120.11  3.000
 989  H2    C2   C1    118.79  3.000
 989  H2    C2   C3    119.79  3.000
 989  C1    C2   C3    121.41  3.000
 989  H362  C36  H361  106.85  3.000
 989  H362  C36  C37   109.60  3.000
 989  H361  C36  C37   109.62  3.000
 989  H362  C36  C7    110.04  3.000
 989  H361  C36  C7    109.12  3.000
 989  C37   C36  C7    111.50  3.000
 989  H37   C37  C40   104.48  3.000
 989  H37   C37  N41   105.60  3.000
 989  C40   C37  N41   109.73  3.000
 989  H37   C37  C36   107.81  3.000
 989  C40   C37  C36   116.01  3.000
 989  N41   C37  C36   112.37  3.000
 989  H41   N41  C61   119.16  3.000
 989  H41   N41  C37   118.15  3.000
 989  C61   N41  C37   122.65  3.000
 989  C62   C61  O66   123.11  3.000
 989  C62   C61  N41   114.79  3.000
 989  O66   C61  N41   122.09  3.000
 989  H623  C62  H622  107.40  3.000
 989  H623  C62  H621  108.41  3.000
 989  H622  C62  H621  109.01  3.000
 989  H623  C62  C61   109.83  3.000
 989  H622  C62  C61   111.62  3.000
 989  H621  C62  C61   110.47  3.000
 989  N44   C40  O43   122.97  3.000
 989  N44   C40  C37   116.63  3.000
 989  O43   C40  C37   120.30  3.000
 989  H44   N44  C45   117.06  3.000
 989  H44   N44  C40   119.83  3.000
 989  C45   N44  C40   122.96  3.000
 989  H452  C45  H451  106.89  3.000
 989  H452  C45  C46   109.98  3.000
 989  H451  C45  C46   110.11  3.000
 989  H452  C45  N44   107.18  3.000
 989  H451  C45  N44   109.14  3.000
 989  C46   C45  N44   113.32  3.000
 989  H462  C46  H461  106.76  3.000
 989  H462  C46  C49   109.65  3.000
 989  H461  C46  C49   109.77  3.000
 989  H462  C46  C45   109.16  3.000
 989  H461  C46  C45   109.16  3.000
 989  C49   C46  C45   112.18  3.000
 989  H492  C49  H491  106.11  3.000
 989  H492  C49  C52   109.26  3.000
 989  H491  C49  C52   109.22  3.000
 989  H492  C49  C46   109.54  3.000
 989  H491  C49  C46   109.50  3.000
 989  C52   C49  C46   112.99  3.000
 989  H522  C52  H521  106.12  3.000
 989  H522  C52  C55   109.56  3.000
 989  H521  C52  C55   109.55  3.000
 989  H522  C52  C49   109.21  3.000
 989  H521  C52  C49   109.25  3.000
 989  C55   C52  C49   112.93  3.000
 989  H553  C55  H552  107.49  3.000
 989  H553  C55  H551  107.62  3.000
 989  H552  C55  H551  107.58  3.000
 989  H553  C55  C52   111.25  3.000
 989  H552  C55  C52   111.23  3.000
 989  H551  C55  C52   111.48  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_46  C10   N17  C18  C21     0.00   0.0  0
 989  CONST_47  C19   N17  C18  O20     0.00   0.0  0
 989  CONST_48  C10   N17  C18  O20   180.00   0.0  0
 989  CONST_49  O66   C61  N41  C37     0.00   0.0  0
 989  CONST_50  C62   C61  N41  C37   180.00   0.0  0
 989  CONST_51  C45   N44  C40  C37   180.00   0.0  0
 989  CONST_52  C45   N44  C40  O43     0.00   0.0  0
 989  CONST_53  H44   N44  C40  C37     0.00   0.0  0
 989  CONST_54  H41   N41  C61  O66   180.00   0.0  0
 989  Var_01    C9    C10  N17  C19   -68.29  30.0  2
 989  Var_02    C10   N17  C19  C28   -59.64  30.0  3
 989  Var_03    O34   C33  C24  C19   -42.20  30.0  2
 989  Var_04    C37   C36  C7   C8    100.29  30.0  2
 989  Var_05    O20   C18  C21  O22   -57.65  30.0  2
 989  Var_06    C46   C45  N44  C40    80.81  30.0  3
 989  Var_07    C49   C46  C45  N44   178.60  30.0  3
 989  Var_08    C52   C49  C46  C45   179.26  30.0  3
 989  Var_09    C55   C52  C49  C46   179.85  30.0  3
 989  Var_10    H621  C62  C61  N41  -165.51  30.0  3
 989  Var_11    H551  C55  C52  C49   179.79  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-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

