# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:36:02 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1
#
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
 J15  J15  N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide  ligand  74  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J15
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
 J15  C1    C  CH1    0   0.204    5.5499   0.6045  -0.7067
 J15  O1    O  O2     0  -0.492    5.0338  -0.6916  -0.4832
 J15  C7    C  CR6    0   0.436    3.7286  -0.9556  -0.6678
 J15  C8    C  CR16   0  -0.379    3.3831  -2.3026  -0.5900
 J15  C9    C  CR6    0   0.298    2.0631  -2.6626  -0.7719
 J15  N14   N  N      1   0.328    1.7096  -4.0769  -0.7067
 J15  O15   O  O     -1  -0.370    2.5743  -4.8647  -0.4087
 J15  O16   O  O      0  -0.371    0.5681  -4.3850  -0.9519
 J15  C10   C  CR16   0  -0.347    1.0642  -1.7348  -1.0198
 J15  C11   C  CR6    0  -0.009    1.4208  -0.3964  -1.0803
 J15  C12   C  CR16   0  -0.368    2.7462  -0.0027  -0.9150
 J15  C13   C  C      0   0.546    0.4079   0.6780  -1.3466
 J15  N18   N  NH1    0  -0.654   -0.8375   0.4191  -0.9260
 J15  C19   C  CH2    0  -0.242   -1.9310   1.3573  -1.0760
 J15  C20   C  CH2    0  -0.494   -3.2654   0.6474  -0.9057
 J15  C21   C  CH2    0  -0.254   -4.4134   1.6466  -0.9506
 J15  N22   N  NT     0  -0.423   -5.7237   1.0270  -0.9226
 J15  C23   C  CH2    0  -0.287   -6.7602   1.9873  -1.2522
 J15  C24   C  CH2    0  -0.286   -8.1228   1.3242  -1.2813
 J15  N25   N  NT     0  -0.423   -8.4263   0.7122  -0.0022
 J15  C28   C  CH2    0  -0.254   -9.7598   0.1398   0.0021
 J15  C35   C  CH2    0  -0.457  -10.2468  -0.2787   1.3821
 J15  C36   C  CH2    0  -0.271  -11.7078  -0.7049   1.3544
 J15  N37   N  NH2    0  -0.799  -12.1486  -1.1336   2.6739
 J15  C26   C  CH2    0  -0.290   -7.3944  -0.2513   0.3282
 J15  C27   C  CH2    0  -0.291   -6.0262   0.4045   0.3527
 J15  O17   O  O      0  -0.482    0.7272   1.7122  -1.9145
 J15  C2    C  CH1    0  -0.013    7.0755   0.4790  -0.6768
 J15  O2    O  OH1    0  -0.665    7.5450  -0.5135  -1.5509
 J15  C3    C  CH1    0   0.004    7.5423   0.1387   0.7348
 J15  O3    O  OH1    0  -0.675    8.9455   0.1566   0.8362
 J15  C4    C  CH1    0  -0.008    6.9954   1.1681   1.7225
 J15  O4    O  OH1    0  -0.672    7.5467   2.4428   1.4988
 J15  C5    C  CH1    0  -0.019    5.4826   1.2498   1.5783
 J15  C6    C  CH2    0  -0.159    4.8735   2.3311   2.4446
 J15  O6    O  OH1    0  -0.665    3.4727   2.2033   2.3974
 J15  O5    O  O2     0  -0.489    5.1035   1.5180   0.2325
 J15  H1    H  HCH1   0   0.269    5.2134   0.9760  -1.6821
 J15  H8    H  HCR6   0   0.311    4.1515  -3.0389  -0.3999
 J15  H10   H  HCR6   0   0.296    0.0452  -2.0538  -1.1826
 J15  H12   H  HCR6   0   0.301    2.9811   1.0506  -0.9595
 J15  H18   H  HNH1   0   0.409   -0.9874  -0.3545  -0.2977
 J15  H191  H  HCH2   0   0.246   -1.8720   1.8144  -2.0645
 J15  H192  H  HCH2   0   0.236   -1.8403   2.1662  -0.3431
 J15  H201  H  HCH2   0   0.238   -3.2626   0.1078   0.0456
 J15  H202  H  HCH2   0   0.239   -3.3938  -0.0947  -1.6974
 J15  H211  H  HCH2   0   0.231   -4.3397   2.2184  -1.8806
 J15  H212  H  HCH2   0   0.192   -4.2919   2.3764  -0.1305
 J15  H231  H  HCH2   0   0.236   -6.5506   2.4150  -2.2356
 J15  H232  H  HCH2   0   0.188   -6.7827   2.8251  -0.5328
 J15  H241  H  HCH2   0   0.187   -8.1488   0.5870  -2.1033
 J15  H242  H  HCH2   0   0.235   -8.8798   2.0800  -1.5044
 J15  H281  H  HCH2   0   0.185   -9.8313  -0.7204  -0.6874
 J15  H282  H  HCH2   0   0.223  -10.4424   0.9005  -0.3900
 J15  H351  H  HCH2   0   0.217  -10.1226   0.5614   2.0733
 J15  H352  H  HCH2   0   0.223   -9.6527  -1.1071   1.7759
 J15  H361  H  HCH2   0   0.213  -11.8225  -1.5471   0.6662
 J15  H362  H  HCH2   0   0.189  -12.3101   0.1152   0.9364
 J15  H371  H  HNH2   0   0.337  -12.1478  -0.3367   3.2989
 J15  H372  H  HNH2   0   0.345  -13.1123  -1.4383   2.6242
 J15  H261  H  HCH2   0   0.240   -7.5851  -0.6777   1.3140
 J15  H262  H  HCH2   0   0.187   -7.3814  -1.0911  -0.3899
 J15  H271  H  HCH2   0   0.240   -5.2848  -0.3643   0.5752
 J15  H272  H  HCH2   0   0.189   -5.9893   1.1386   1.1771
 J15  H2    H  HCH1   0   0.243    7.4739   1.4651  -0.9454
 J15  HO2   H  HOH1   0   0.463    7.5973  -0.1490  -2.4396
 J15  H3    H  HCH1   0   0.224    7.1464  -0.8471   1.0168
 J15  HO3   H  HOH1   0   0.456    9.3106  -0.3740   0.1198
 J15  H4    H  HCH1   0   0.240    7.2109   0.8176   2.7429
 J15  HO4   H  HOH1   0   0.453    8.5053   2.3501   1.4719
 J15  H5    H  HCH1   0   0.243    5.0706   0.2851   1.9027
 J15  H61   H  HCH2   0   0.202    5.2601   2.1999   3.4639
 J15  H62   H  HCH2   0   0.209    5.2042   3.3163   2.0986
 J15  HO6   H  HOH1   0   0.456    3.0914   2.9515   2.8652

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
 J15  C1   O1    single    1.413  0.020  1.413
 J15  C1   C2    single    1.531  0.020  1.531
 J15  C1   O5    single    1.384  0.020  1.384
 J15  C1   H1    single    0.970  0.020  1.090
 J15  O1   C7    single    1.344  0.020  1.344
 J15  C7   C8    aromatic  1.393  0.020  1.393
 J15  C7   C12   aromatic  1.391  0.020  1.391
 J15  C8   C9    aromatic  1.380  0.020  1.380
 J15  C8   H8    single    0.930  0.020  1.080
 J15  C9   N14   single    1.459  0.020  1.459
 J15  C9   C10   aromatic  1.386  0.020  1.386
 J15  N14  O15   single    1.207  0.020  1.207
 J15  N14  O16   double    1.207  0.020  1.207
 J15  C10  C11   aromatic  1.386  0.020  1.386
 J15  C10  H10   single    0.930  0.020  1.080
 J15  C11  C12   aromatic  1.392  0.020  1.392
 J15  C11  C13   single    1.500  0.020  1.500
 J15  C12  H12   single    0.930  0.020  1.080
 J15  C13  N18   single    1.340  0.020  1.340
 J15  C13  O17   double    1.222  0.020  1.222
 J15  N18  C19   single    1.449  0.020  1.449
 J15  N18  H18   single    0.860  0.020  1.020
 J15  C19  C20   single    1.521  0.020  1.521
 J15  C19  H191  single    0.970  0.020  1.090
 J15  C19  H192  single    0.970  0.020  1.090
 J15  C20  C21   single    1.523  0.020  1.523
 J15  C20  H201  single    0.970  0.020  1.090
 J15  C20  H202  single    0.970  0.020  1.090
 J15  C21  N22   single    1.450  0.020  1.450
 J15  C21  H211  single    0.970  0.020  1.090
 J15  C21  H212  single    0.970  0.020  1.090
 J15  N22  C23   single    1.451  0.020  1.451
 J15  N22  C27   single    1.451  0.020  1.451
 J15  C23  C24   single    1.516  0.020  1.516
 J15  C23  H231  single    0.970  0.020  1.090
 J15  C23  H232  single    0.970  0.020  1.090
 J15  C24  N25   single    1.450  0.020  1.450
 J15  C24  H241  single    0.970  0.020  1.090
 J15  C24  H242  single    0.970  0.020  1.090
 J15  N25  C28   single    1.451  0.020  1.451
 J15  N25  C26   single    1.450  0.020  1.450
 J15  C28  C35   single    1.522  0.020  1.522
 J15  C28  H281  single    0.970  0.020  1.090
 J15  C28  H282  single    0.970  0.020  1.090
 J15  C35  C36   single    1.522  0.020  1.522
 J15  C35  H351  single    0.970  0.020  1.090
 J15  C35  H352  single    0.970  0.020  1.090
 J15  C36  N37   single    1.456  0.020  1.456
 J15  C36  H361  single    0.970  0.020  1.090
 J15  C36  H362  single    0.970  0.020  1.090
 J15  N37  H371  single    0.890  0.020  1.040
 J15  N37  H372  single    0.890  0.020  1.040
 J15  C26  C27   single    1.517  0.020  1.517
 J15  C26  H261  single    0.970  0.020  1.090
 J15  C26  H262  single    0.970  0.020  1.090
 J15  C27  H271  single    0.970  0.020  1.090
 J15  C27  H272  single    0.970  0.020  1.090
 J15  C2   O2    single    1.403  0.020  1.403
 J15  C2   C3    single    1.525  0.020  1.525
 J15  C2   H2    single    0.970  0.020  1.090
 J15  O2   HO2   single    0.850  0.020  0.980
 J15  C3   O3    single    1.407  0.020  1.407
 J15  C3   C4    single    1.528  0.020  1.528
 J15  C3   H3    single    0.970  0.020  1.090
 J15  O3   HO3   single    0.850  0.020  0.980
 J15  C4   O4    single    1.407  0.020  1.407
 J15  C4   C5    single    1.522  0.020  1.522
 J15  C4   H4    single    0.970  0.020  1.090
 J15  O4   HO4   single    0.850  0.020  0.980
 J15  C5   C6    single    1.514  0.020  1.514
 J15  C5   O5    single    1.424  0.020  1.424
 J15  C5   H5    single    0.970  0.020  1.090
 J15  C6   O6    single    1.407  0.020  1.407
 J15  C6   H61   single    0.970  0.020  1.090
 J15  C6   H62   single    0.970  0.020  1.090
 J15  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
 J15  H1    C1   O5    106.32  3.000
 J15  H1    C1   C2    110.54  3.000
 J15  O5    C1   C2    111.23  3.000
 J15  H1    C1   O1    109.84  3.000
 J15  O5    C1   O1    112.35  3.000
 J15  C2    C1   O1    106.60  3.000
 J15  C7    O1   C1    120.87  3.000
 J15  C12   C7   C8    119.82  3.000
 J15  C12   C7   O1    125.15  3.000
 J15  C8    C7   O1    115.03  3.000
 J15  H8    C8   C9    121.68  3.000
 J15  H8    C8   C7    119.49  3.000
 J15  C9    C8   C7    118.83  3.000
 J15  C10   C9   N14   118.84  3.000
 J15  C10   C9   C8    122.57  3.000
 J15  N14   C9   C8    118.60  3.000
 J15  O16   N14  O15   124.11  3.000
 J15  O16   N14  C9    117.85  3.000
 J15  O15   N14  C9    118.03  3.000
 J15  H10   C10  C11   121.41  3.000
 J15  H10   C10  C9    120.61  3.000
 J15  C11   C10  C9    117.96  3.000
 J15  C13   C11  C12   117.47  3.000
 J15  C13   C11  C10   121.69  3.000
 J15  C12   C11  C10   120.83  3.000
 J15  H12   C12  C11   118.55  3.000
 J15  H12   C12  C7    121.45  3.000
 J15  C11   C12  C7    119.98  3.000
 J15  O17   C13  N18   123.52  3.000
 J15  O17   C13  C11   120.80  3.000
 J15  N18   C13  C11   115.69  3.000
 J15  H18   N18  C19   116.71  3.000
 J15  H18   N18  C13   118.84  3.000
 J15  C19   N18  C13   122.96  3.000
 J15  H192  C19  H191  107.01  3.000
 J15  H192  C19  C20   110.02  3.000
 J15  H191  C19  C20   110.15  3.000
 J15  H192  C19  N18   110.27  3.000
 J15  H191  C19  N18   108.93  3.000
 J15  C20   C19  N18   110.39  3.000
 J15  H202  C20  H201  107.18  3.000
 J15  H202  C20  C21   109.62  3.000
 J15  H201  C20  C21   110.57  3.000
 J15  H202  C20  C19   109.81  3.000
 J15  H201  C20  C19   108.99  3.000
 J15  C21   C20  C19   110.60  3.000
 J15  H212  C21  H211  106.17  3.000
 J15  H212  C21  N22   111.56  3.000
 J15  H211  C21  N22   107.49  3.000
 J15  H212  C21  C20   109.20  3.000
 J15  H211  C21  C20   108.50  3.000
 J15  N22   C21  C20   113.61  3.000
 J15  C27   N22  C23   109.55  3.000
 J15  C27   N22  C21   112.87  3.000
 J15  C23   N22  C21   111.01  3.000
 J15  H232  C23  H231  107.05  3.000
 J15  H232  C23  C24   109.03  3.000
 J15  H231  C23  C24   109.05  3.000
 J15  H232  C23  N22   111.63  3.000
 J15  H231  C23  N22   109.06  3.000
 J15  C24   C23  N22   110.92  3.000
 J15  H242  C24  H241  107.06  3.000
 J15  H242  C24  N25   109.08  3.000
 J15  H241  C24  N25   111.71  3.000
 J15  H242  C24  C23   108.92  3.000
 J15  H241  C24  C23   109.11  3.000
 J15  N25   C24  C23   110.84  3.000
 J15  C26   N25  C28   113.03  3.000
 J15  C26   N25  C24   109.42  3.000
 J15  C28   N25  C24   111.19  3.000
 J15  H282  C28  H281  106.09  3.000
 J15  H282  C28  C35   108.44  3.000
 J15  H281  C28  C35   109.33  3.000
 J15  H282  C28  N25   107.33  3.000
 J15  H281  C28  N25   111.39  3.000
 J15  C35   C28  N25   113.90  3.000
 J15  H352  C35  H351  107.00  3.000
 J15  H352  C35  C36   108.43  3.000
 J15  H351  C35  C36   109.58  3.000
 J15  H352  C35  C28   111.18  3.000
 J15  H351  C35  C28   108.97  3.000
 J15  C36   C35  C28   111.57  3.000
 J15  H362  C36  H361  106.11  3.000
 J15  H362  C36  N37   113.47  3.000
 J15  H361  C36  N37   108.17  3.000
 J15  H362  C36  C35   108.89  3.000
 J15  H361  C36  C35   109.13  3.000
 J15  N37   C36  C35   110.89  3.000
 J15  H372  N37  H371  105.54  3.000
 J15  H372  N37  C36   109.42  3.000
 J15  H371  N37  C36   109.11  3.000
 J15  H262  C26  H261  106.99  3.000
 J15  H262  C26  C27   109.17  3.000
 J15  H261  C26  C27   108.18  3.000
 J15  H262  C26  N25   111.43  3.000
 J15  H261  C26  N25   109.95  3.000
 J15  C27   C26  N25   110.99  3.000
 J15  H272  C27  H271  107.07  3.000
 J15  H272  C27  C26   109.23  3.000
 J15  H271  C27  C26   108.15  3.000
 J15  H272  C27  N22   111.34  3.000
 J15  H271  C27  N22   109.87  3.000
 J15  C26   C27  N22   111.05  3.000
 J15  H2    C2   C3    108.43  3.000
 J15  H2    C2   O2    111.21  3.000
 J15  C3    C2   O2    108.44  3.000
 J15  H2    C2   C1    106.47  3.000
 J15  C3    C2   C1    109.96  3.000
 J15  O2    C2   C1    112.28  3.000
 J15  HO2   O2   C2    109.01  3.000
 J15  H3    C3   C4    108.03  3.000
 J15  H3    C3   O3    110.62  3.000
 J15  C4    C3   O3    107.57  3.000
 J15  H3    C3   C2    109.11  3.000
 J15  C4    C3   C2    109.78  3.000
 J15  O3    C3   C2    111.66  3.000
 J15  HO3   O3   C3    108.50  3.000
 J15  H4    C4   C5    107.44  3.000
 J15  H4    C4   O4    111.06  3.000
 J15  C5    C4   O4    109.01  3.000
 J15  H4    C4   C3    108.35  3.000
 J15  C5    C4   C3    109.31  3.000
 J15  O4    C4   C3    111.56  3.000
 J15  HO4   O4   C4    107.89  3.000
 J15  H5    C5   O5    110.17  3.000
 J15  H5    C5   C6    107.91  3.000
 J15  O5    C5   C6    107.42  3.000
 J15  H5    C5   C4    107.32  3.000
 J15  O5    C5   C4    111.37  3.000
 J15  C6    C5   C4    112.59  3.000
 J15  H62   C6   H61   107.12  3.000
 J15  H62   C6   O6    111.82  3.000
 J15  H61   C6   O6    111.76  3.000
 J15  H62   C6   C5    109.89  3.000
 J15  H61   C6   C5    107.71  3.000
 J15  O6    C6   C5    108.45  3.000
 J15  HO6   O6   C6    107.93  3.000
 J15  C5    O5   C1    115.55  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
 J15  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 J15  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 J15  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 J15  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 J15  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 J15  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 J15  CONST_07  C9    C8   C7   O1    180.00   0.0  0
 J15  CONST_08  C11   C12  C7   O1    180.00   0.0  0
 J15  CONST_09  N14   C9   C8   C7    180.00   0.0  0
 J15  CONST_10  C13   C11  C12  C7    180.00   0.0  0
 J15  CONST_11  C13   C11  C10  C9    180.00   0.0  0
 J15  CONST_12  C11   C10  C9   N14   180.00   0.0  0
 J15  CONST_13  H12   C12  C7   C8    180.00   0.0  0
 J15  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 J15  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 J15  CONST_16  O15   N14  C9   C8      0.00   0.0  0
 J15  CONST_17  O16   N14  C9   C8    180.00   0.0  0
 J15  CONST_18  C10   C9   N14  O15   180.00   0.0  0
 J15  CONST_19  C10   C9   N14  O16     0.00   0.0  0
 J15  CONST_20  C19   N18  C13  C11   180.00   0.0  0
 J15  CONST_21  H18   N18  C13  C11     0.00   0.0  0
 J15  CONST_22  O17   C13  N18  C19     0.00   0.0  0
 J15  Var_01    N25   C24  C23  N22    58.41  30.0  1
 J15  Var_02    N25   C26  C27  N22   -57.69  30.0  1
 J15  Var_03    C26   C27  N22  C23    56.77  30.0  1
 J15  Var_04    C26   N25  C24  C23   -57.63  30.0  1
 J15  Var_05    C27   N22  C23  C24   -57.13  30.0  1
 J15  Var_06    C27   C26  N25  C24    57.28  30.0  1
 J15  Var_07    C8    C7   O1   C1    171.69  30.0  2
 J15  Var_08    N18   C13  C11  C10    29.55  30.0  2
 J15  Var_09    C23   N22  C21  C20  -167.80  30.0  3
 J15  Var_10    C35   C28  N25  C24  -168.84  30.0  3
 J15  Var_11    N22   C21  C20  C19   174.43  30.0  3
 J15  Var_12    C36   C35  C28  N25   172.75  30.0  3
 J15  Var_13    C20   C19  N18  C13   162.79  30.0  3
 J15  Var_14    C21   C20  C19  N18   175.44  30.0  3
 J15  Var_15    N37   C36  C35  C28   178.58  30.0  3
 J15  Var_16    H371  N37  C36  C35    66.72  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
 J15  chir_01  C1  O1  C2  O5  positiv
 J15  chir_02  C2  O2  C1  C3  negativ
 J15  chir_03  C3  O3  C2  C4  positiv
 J15  chir_04  C4  O4  C5  C3  negativ
 J15  chir_05  C5  O5  C4  C6  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
 J15  plan-1  O1   0.020
 J15  plan-1  C7   0.020
 J15  plan-1  C8   0.020
 J15  plan-1  C9   0.020
 J15  plan-1  N14  0.020
 J15  plan-1  C10  0.020
 J15  plan-1  C11  0.020
 J15  plan-1  C12  0.020
 J15  plan-1  C13  0.020
 J15  plan-1  H8   0.020
 J15  plan-1  H10  0.020
 J15  plan-1  H12  0.020
 J15  plan-2  C9   0.020
 J15  plan-2  N14  0.020
 J15  plan-2  O15  0.020
 J15  plan-2  O16  0.020
 J15  plan-3  C11  0.020
 J15  plan-3  C13  0.020
 J15  plan-3  N18  0.020
 J15  plan-3  C19  0.020
 J15  plan-3  O17  0.020
 J15  plan-3  H18  0.020

