# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 10:20:43 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(beta-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
 15B  15B  N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(beta-D-galactopyranosyloxy)-5-nitrobenzamide  ligand  74  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15B
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
 15B  C1    C  CH1    0   0.258  -0.8325   1.9475   -6.3965
 15B  O1    O  O2     0  -0.491  -1.6234   1.0187   -7.0688
 15B  C7    C  CR6    0   0.412  -1.1242  -0.2111   -7.3316
 15B  C8    C  CR16   0  -0.366  -1.6272  -0.8528   -8.4546
 15B  C9    C  CR6    0   0.297  -1.1705  -2.1263   -8.7447
 15B  N14   N  N      1   0.329  -1.7055  -2.8037   -9.9231
 15B  O15   O  O     -1  -0.367  -1.3177  -3.9227  -10.1547
 15B  O16   O  O      0  -0.367  -2.5069  -2.2089  -10.6016
 15B  C10   C  CR16   0  -0.317  -0.2287  -2.7786   -7.9683
 15B  C11   C  CR6    0  -0.007   0.2796  -2.1154   -6.8620
 15B  C12   C  CR16   0  -0.370  -0.1803  -0.8449   -6.5327
 15B  C13   C  C      0   0.542   1.2825  -2.8297   -6.0030
 15B  N18   N  NH1    0  -0.641   2.1146  -2.0276   -5.3261
 15B  C19   C  CH2    0  -0.307   3.1793  -2.4790   -4.4573
 15B  C20   C  CH2    0  -0.482   4.5535  -2.4761   -5.1330
 15B  C21   C  CH2    0  -0.289   4.7597  -1.3122   -6.1012
 15B  N22   N  NT     0  -0.442   4.2224  -0.0510   -5.6173
 15B  C23   C  CH2    0  -0.290   4.9146   0.4527   -4.4444
 15B  C24   C  CH2    0  -0.286   4.2518   1.7184   -3.9364
 15B  N25   N  NT     0  -0.408   4.2160   2.7304   -4.9691
 15B  C28   C  CH2    0  -0.283   3.6706   3.9967   -4.5221
 15B  C35   C  CH2    0  -0.478   4.5268   4.7009   -3.4784
 15B  C36   C  CH2    0  -0.277   5.9526   4.9720   -3.9508
 15B  N37   N  NH2    0  -0.792   6.7954   5.6879   -3.0047
 15B  C26   C  CH2    0  -0.288   3.5520   2.2285   -6.1494
 15B  C27   C  CH2    0  -0.287   4.2169   0.9644   -6.6551
 15B  O17   O  O      0  -0.476   1.2955  -4.0496   -5.9435
 15B  C2    C  CH1    0  -0.043  -1.3508   3.3422   -6.7416
 15B  O2    O  OH1    0  -0.660  -1.1273   3.6457   -8.0918
 15B  C3    C  CH1    0   0.033  -0.5978   4.3760   -5.9035
 15B  O3    O  OH1    0  -0.659  -1.1084   5.6649   -6.0832
 15B  C4    C  CH1    0  -0.007  -0.6544   4.0239   -4.4145
 15B  O4    O  OH1    0  -0.651  -1.9201   4.2144   -3.8412
 15B  C5    C  CH1    0  -0.130  -0.1438   2.5945   -4.2511
 15B  C6    C  CH2    0  -0.111  -0.1328   2.1143   -2.8151
 15B  O6    O  OH1    0  -0.660   0.5157   0.8709   -2.6350
 15B  O5    O  O2     0  -0.491  -0.9414   1.7036   -5.0207
 15B  H1    H  HCH1   0   0.216   0.2210   1.8520   -6.7190
 15B  H2    H  HCH1   0   0.242  -2.4221   3.3828   -6.4946
 15B  HO2   H  HOH1   0   0.464  -1.8153   3.2370   -8.6260
 15B  H3    H  HCH1   0   0.208   0.4646   4.3276   -6.1995
 15B  HO3   H  HOH1   0   0.455  -1.0430   5.8866   -7.0182
 15B  H4    H  HCH1   0   0.268   0.0267   4.6938   -3.8802
 15B  HO4   H  HOH1   0   0.448  -2.5385   3.5637   -4.1911
 15B  H5    H  HCH1   0   0.215   0.8933   2.5746   -4.6255
 15B  H61   H  HCH2   0   0.226  -1.1579   2.0383   -2.4425
 15B  H62   H  HCH2   0   0.220   0.3743   2.8779   -2.2165
 15B  HO6   H  HOH1   0   0.435   0.8669   0.5487   -3.4673
 15B  H8    H  HCR6   0   0.316  -2.3615  -0.3559   -9.0728
 15B  H10   H  HCR6   0   0.301   0.1111  -3.7755   -8.2065
 15B  H12   H  HCR6   0   0.268   0.1469  -0.3762   -5.6161
 15B  H18   H  HNH1   0   0.384   2.2082  -1.0561   -5.5918
 15B  H191  H  HCH2   0   0.248   3.1871  -1.8160   -3.5903
 15B  H192  H  HCH2   0   0.266   2.9391  -3.4730   -4.0854
 15B  H201  H  HCH2   0   0.243   5.3135  -2.4763   -4.3485
 15B  H202  H  HCH2   0   0.252   4.6964  -3.4012   -5.6952
 15B  H211  H  HCH2   0   0.226   5.8295  -1.2340   -6.3499
 15B  H212  H  HCH2   0   0.237   4.2472  -1.5444   -7.0387
 15B  H231  H  HCH2   0   0.206   5.9746   0.6628   -4.6631
 15B  H232  H  HCH2   0   0.248   4.8929  -0.2958   -3.6508
 15B  H241  H  HCH2   0   0.170   3.2385   1.4726   -3.5653
 15B  H242  H  HCH2   0   0.249   4.8186   2.0815   -3.0777
 15B  H261  H  HCH2   0   0.250   3.5754   2.9898   -6.9320
 15B  H262  H  HCH2   0   0.160   2.4843   2.0006   -5.9614
 15B  H271  H  HCH2   0   0.242   3.6618   0.5934   -7.5201
 15B  H272  H  HCH2   0   0.207   5.2367   1.2018   -6.9991
 15B  H281  H  HCH2   0   0.190   2.6459   3.8824   -4.1232
 15B  H282  H  HCH2   0   0.233   3.5866   4.6489   -5.3966
 15B  H351  H  HCH2   0   0.223   4.5537   4.1305   -2.5446
 15B  H352  H  HCH2   0   0.233   4.0383   5.6493   -3.2345
 15B  H361  H  HCH2   0   0.209   5.9161   5.5468   -4.8818
 15B  H362  H  HCH2   0   0.221   6.4394   4.0271   -4.2006
 15B  H371  H  HNH2   0   0.337   6.8700   5.1500   -2.1497
 15B  H372  H  HNH2   0   0.337   6.3399   6.5531   -2.7394

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
 15B  C1   O1    single    1.393  0.020  1.393
 15B  C1   C2    single    1.527  0.020  1.527
 15B  C1   O5    single    1.401  0.020  1.401
 15B  C1   H1    single    0.970  0.020  1.090
 15B  O1   C7    single    1.353  0.020  1.353
 15B  C7   C8    aromatic  1.388  0.020  1.388
 15B  C7   C12   aromatic  1.390  0.020  1.390
 15B  C8   C9    aromatic  1.384  0.020  1.384
 15B  C8   H8    single    0.930  0.020  1.080
 15B  C9   N14   single    1.461  0.020  1.461
 15B  C9   C10   aromatic  1.384  0.020  1.384
 15B  N14  O15   single    1.207  0.020  1.207
 15B  N14  O16   double    1.207  0.020  1.207
 15B  C10  C11   aromatic  1.386  0.020  1.386
 15B  C10  H10   single    0.930  0.020  1.080
 15B  C11  C12   aromatic  1.391  0.020  1.391
 15B  C11  C13   single    1.501  0.020  1.501
 15B  C12  H12   single    0.930  0.020  1.080
 15B  C13  N18   single    1.339  0.020  1.339
 15B  C13  O17   double    1.221  0.020  1.221
 15B  N18  C19   single    1.446  0.020  1.446
 15B  N18  H18   single    0.860  0.020  1.020
 15B  C19  C20   single    1.531  0.020  1.531
 15B  C19  H191  single    0.970  0.020  1.090
 15B  C19  H192  single    0.970  0.020  1.090
 15B  C20  C21   single    1.528  0.020  1.528
 15B  C20  H201  single    0.970  0.020  1.090
 15B  C20  H202  single    0.970  0.020  1.090
 15B  C21  N22   single    1.454  0.020  1.454
 15B  C21  H211  single    0.970  0.020  1.090
 15B  C21  H212  single    0.970  0.020  1.090
 15B  N22  C23   single    1.452  0.020  1.452
 15B  N22  C27   single    1.452  0.020  1.452
 15B  C23  C24   single    1.516  0.020  1.516
 15B  C23  H231  single    0.970  0.020  1.090
 15B  C23  H232  single    0.970  0.020  1.090
 15B  C24  N25   single    1.446  0.020  1.446
 15B  C24  H241  single    0.970  0.020  1.090
 15B  C24  H242  single    0.970  0.020  1.090
 15B  N25  C28   single    1.449  0.020  1.449
 15B  N25  C26   single    1.444  0.020  1.444
 15B  C28  C35   single    1.523  0.020  1.523
 15B  C28  H281  single    0.970  0.020  1.090
 15B  C28  H282  single    0.970  0.020  1.090
 15B  C35  C36   single    1.526  0.020  1.526
 15B  C35  H351  single    0.970  0.020  1.090
 15B  C35  H352  single    0.970  0.020  1.090
 15B  C36  N37   single    1.455  0.020  1.455
 15B  C36  H361  single    0.970  0.020  1.090
 15B  C36  H362  single    0.970  0.020  1.090
 15B  N37  H371  single    0.890  0.020  1.040
 15B  N37  H372  single    0.890  0.020  1.040
 15B  C26  C27   single    1.515  0.020  1.515
 15B  C26  H261  single    0.970  0.020  1.090
 15B  C26  H262  single    0.970  0.020  1.090
 15B  C27  H271  single    0.970  0.020  1.090
 15B  C27  H272  single    0.970  0.020  1.090
 15B  C2   O2    single    1.402  0.020  1.402
 15B  C2   C3    single    1.529  0.020  1.529
 15B  C2   H2    single    0.970  0.020  1.090
 15B  O2   HO2   single    0.850  0.020  0.980
 15B  C3   O3    single    1.398  0.020  1.398
 15B  C3   C4    single    1.531  0.020  1.531
 15B  C3   H3    single    0.970  0.020  1.090
 15B  O3   HO3   single    0.850  0.020  0.980
 15B  C4   O4    single    1.402  0.020  1.402
 15B  C4   C5    single    1.527  0.020  1.527
 15B  C4   H4    single    0.970  0.020  1.090
 15B  O4   HO4   single    0.850  0.020  0.980
 15B  C5   C6    single    1.514  0.020  1.514
 15B  C5   O5    single    1.422  0.020  1.422
 15B  C5   H5    single    0.970  0.020  1.090
 15B  C6   O6    single    1.414  0.020  1.414
 15B  C6   H61   single    0.970  0.020  1.090
 15B  C6   H62   single    0.970  0.020  1.090
 15B  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
 15B  H1    C1   O5    110.20  3.000
 15B  H1    C1   C2    109.65  3.000
 15B  O5    C1   C2    110.75  3.000
 15B  H1    C1   O1    110.03  3.000
 15B  O5    C1   O1    108.28  3.000
 15B  C2    C1   O1    107.89  3.000
 15B  C7    O1   C1    119.36  3.000
 15B  C12   C7   C8    120.04  3.000
 15B  C12   C7   O1    123.60  3.000
 15B  C8    C7   O1    116.35  3.000
 15B  H8    C8   C9    121.84  3.000
 15B  H8    C8   C7    119.76  3.000
 15B  C9    C8   C7    118.40  3.000
 15B  C10   C9   N14   118.90  3.000
 15B  C10   C9   C8    122.74  3.000
 15B  N14   C9   C8    118.36  3.000
 15B  O16   N14  O15   124.23  3.000
 15B  O16   N14  C9    117.92  3.000
 15B  O15   N14  C9    117.85  3.000
 15B  H10   C10  C11   120.15  3.000
 15B  H10   C10  C9    121.71  3.000
 15B  C11   C10  C9    118.14  3.000
 15B  C13   C11  C12   121.33  3.000
 15B  C13   C11  C10   118.29  3.000
 15B  C12   C11  C10   120.31  3.000
 15B  H12   C12  C11   119.81  3.000
 15B  H12   C12  C7    119.72  3.000
 15B  C11   C12  C7    120.34  3.000
 15B  O17   C13  N18   124.54  3.000
 15B  O17   C13  C11   120.67  3.000
 15B  N18   C13  C11   114.79  3.000
 15B  H18   N18  C19   112.92  3.000
 15B  H18   N18  C13   119.99  3.000
 15B  C19   N18  C13   125.03  3.000
 15B  H192  C19  H191  106.56  3.000
 15B  H192  C19  C20   110.53  3.000
 15B  H191  C19  C20   110.06  3.000
 15B  H192  C19  N18   109.14  3.000
 15B  H191  C19  N18   107.03  3.000
 15B  C20   C19  N18   113.26  3.000
 15B  H202  C20  H201  106.17  3.000
 15B  H202  C20  C21   107.54  3.000
 15B  H201  C20  C21   111.19  3.000
 15B  H202  C20  C19   110.06  3.000
 15B  H201  C20  C19   107.91  3.000
 15B  C21   C20  C19   113.71  3.000
 15B  H212  C21  H211  106.08  3.000
 15B  H212  C21  N22   107.24  3.000
 15B  H211  C21  N22   111.88  3.000
 15B  H212  C21  C20   108.56  3.000
 15B  H211  C21  C20   109.17  3.000
 15B  N22   C21  C20   113.58  3.000
 15B  C27   N22  C23   109.67  3.000
 15B  C27   N22  C21   111.73  3.000
 15B  C23   N22  C21   113.18  3.000
 15B  H232  C23  H231  107.11  3.000
 15B  H232  C23  C24   108.67  3.000
 15B  H231  C23  C24   109.13  3.000
 15B  H232  C23  N22   109.88  3.000
 15B  H231  C23  N22   111.36  3.000
 15B  C24   C23  N22   110.60  3.000
 15B  H242  C24  H241  106.60  3.000
 15B  H242  C24  N25   109.99  3.000
 15B  H241  C24  N25   111.85  3.000
 15B  H242  C24  C23   108.32  3.000
 15B  H241  C24  C23   109.10  3.000
 15B  N25   C24  C23   110.83  3.000
 15B  C26   N25  C28   112.50  3.000
 15B  C26   N25  C24   110.60  3.000
 15B  C28   N25  C24   113.60  3.000
 15B  H282  C28  H281  106.19  3.000
 15B  H282  C28  C35   108.38  3.000
 15B  H281  C28  C35   108.76  3.000
 15B  H282  C28  N25   107.65  3.000
 15B  H281  C28  N25   111.71  3.000
 15B  C35   C28  N25   113.82  3.000
 15B  H352  C35  H351  105.81  3.000
 15B  H352  C35  C36   109.39  3.000
 15B  H351  C35  C36   109.50  3.000
 15B  H352  C35  C28   107.61  3.000
 15B  H351  C35  C28   110.95  3.000
 15B  C36   C35  C28   113.29  3.000
 15B  H362  C36  H361  105.94  3.000
 15B  H362  C36  N37   108.43  3.000
 15B  H361  C36  N37   108.29  3.000
 15B  H362  C36  C35   109.49  3.000
 15B  H361  C36  C35   108.99  3.000
 15B  N37   C36  C35   115.29  3.000
 15B  H372  N37  H371  105.41  3.000
 15B  H372  N37  C36   109.26  3.000
 15B  H371  N37  C36   109.28  3.000
 15B  H262  C26  H261  106.59  3.000
 15B  H262  C26  C27   107.93  3.000
 15B  H261  C26  C27   109.46  3.000
 15B  H262  C26  N25   112.08  3.000
 15B  H261  C26  N25   109.49  3.000
 15B  C27   C26  N25   111.16  3.000
 15B  H272  C27  H271  107.22  3.000
 15B  H272  C27  C26   109.30  3.000
 15B  H271  C27  C26   108.94  3.000
 15B  H272  C27  N22   111.73  3.000
 15B  H271  C27  N22   109.29  3.000
 15B  C26   C27  N22   110.28  3.000
 15B  H2    C2   C3    109.37  3.000
 15B  H2    C2   O2    111.32  3.000
 15B  C3    C2   O2    107.64  3.000
 15B  H2    C2   C1    108.26  3.000
 15B  C3    C2   C1    109.05  3.000
 15B  O2    C2   C1    111.17  3.000
 15B  HO2   O2   C2    109.20  3.000
 15B  H3    C3   C4    106.64  3.000
 15B  H3    C3   O3    110.94  3.000
 15B  C4    C3   O3    108.87  3.000
 15B  H3    C3   C2    107.30  3.000
 15B  C4    C3   C2    111.06  3.000
 15B  O3    C3   C2    111.90  3.000
 15B  HO3   O3   C3    108.20  3.000
 15B  H4    C4   C5    108.22  3.000
 15B  H4    C4   O4    106.20  3.000
 15B  C5    C4   O4    112.66  3.000
 15B  H4    C4   C3    108.12  3.000
 15B  C5    C4   C3    107.88  3.000
 15B  O4    C4   C3    113.56  3.000
 15B  HO4   O4   C4    109.82  3.000
 15B  H5    C5   O5    109.42  3.000
 15B  H5    C5   C6    108.02  3.000
 15B  O5    C5   C6    108.58  3.000
 15B  H5    C5   C4    107.16  3.000
 15B  O5    C5   C4    109.94  3.000
 15B  C6    C5   C4    113.63  3.000
 15B  H62   C6   H61   107.25  3.000
 15B  H62   C6   O6    109.35  3.000
 15B  H61   C6   O6    108.99  3.000
 15B  H62   C6   C5    107.50  3.000
 15B  H61   C6   C5    109.78  3.000
 15B  O6    C6   C5    113.77  3.000
 15B  HO6   O6   C6    110.66  3.000
 15B  C5    O5   C1    112.25  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
 15B  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 15B  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 15B  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 15B  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 15B  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 15B  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 15B  CONST_07  C9    C8   C7   O1    180.00   0.0  0
 15B  CONST_08  C11   C12  C7   O1    180.00   0.0  0
 15B  CONST_09  N14   C9   C8   C7    180.00   0.0  0
 15B  CONST_10  C13   C11  C12  C7    180.00   0.0  0
 15B  CONST_11  C13   C11  C10  C9    180.00   0.0  0
 15B  CONST_12  C11   C10  C9   N14   180.00   0.0  0
 15B  CONST_13  H12   C12  C7   C8    180.00   0.0  0
 15B  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 15B  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 15B  CONST_16  O15   N14  C9   C8    180.00   0.0  0
 15B  CONST_17  O16   N14  C9   C8      0.00   0.0  0
 15B  CONST_18  C10   C9   N14  O15     0.00   0.0  0
 15B  CONST_19  C10   C9   N14  O16   180.00   0.0  0
 15B  CONST_20  C19   N18  C13  C11   180.00   0.0  0
 15B  CONST_22  O17   C13  N18  C19     0.00   0.0  0
 15B  Var_01    N25   C24  C23  N22   -57.43  30.0  1
 15B  Var_02    N25   C26  C27  N22    57.66  30.0  1
 15B  Var_03    C26   C27  N22  C23   -58.12  30.0  1
 15B  Var_04    C26   N25  C24  C23    56.10  30.0  1
 15B  Var_05    C27   N22  C23  C24    58.21  30.0  1
 15B  Var_06    C27   C26  N25  C24   -56.38  30.0  1
 15B  Var_07    C8    C7   O1   C1   -151.61  30.0  2
 15B  Var_08    N18   C13  C11  C10   154.04  30.0  2
 15B  Var_09    C23   N22  C21  C20    66.14  30.0  3
 15B  Var_10    C35   C28  N25  C24    65.96  30.0  3
 15B  Var_11    N22   C21  C20  C19    40.53  30.0  3
 15B  Var_12    C36   C35  C28  N25    57.51  30.0  3
 15B  Var_13    C20   C19  N18  C13    98.33  30.0  3
 15B  Var_14    C21   C20  C19  N18    36.31  30.0  3
 15B  Var_15    N37   C36  C35  C28   177.84  30.0  3
 15B  Var_16    H371  N37  C36  C35    59.91  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
 15B  chir_01  C1  O1  C2  O5  negativ
 15B  chir_02  C2  O2  C1  C3  negativ
 15B  chir_03  C3  O3  C2  C4  positiv
 15B  chir_04  C4  O4  C5  C3  negativ
 15B  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
 15B  plan-1  O1   0.020
 15B  plan-1  C7   0.020
 15B  plan-1  C8   0.020
 15B  plan-1  C9   0.020
 15B  plan-1  N14  0.020
 15B  plan-1  C10  0.020
 15B  plan-1  C11  0.020
 15B  plan-1  C12  0.020
 15B  plan-1  C13  0.020
 15B  plan-1  H8   0.020
 15B  plan-1  H10  0.020
 15B  plan-1  H12  0.020
 15B  plan-2  C9   0.020
 15B  plan-2  N14  0.020
 15B  plan-2  O15  0.020
 15B  plan-2  O16  0.020
 15B  plan-3  C11  0.020
 15B  plan-3  C13  0.020
 15B  plan-3  N18  0.020
 15B  plan-3  C19  0.020
 15B  plan-3  O17  0.020
 15B  plan-3  H18  0.020

