# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 18:12:19 2021
#   Inital geometry file: a 188 line input string
#   Ligand name: N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=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
 MXG  MXG  N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide  ligand  76  40  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MXG
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
 MXG  O34   O  O     0  -0.479  16.7009   6.0010  10.6549
 MXG  C33   C  C     0   0.532  17.4489   6.0989  11.6145
 MXG  C35   C  CH3   0  -0.791  17.3816   5.1887  12.8109
 MXG  N32   N  NH1   0  -0.644  18.3993   7.0586  11.6686
 MXG  C30   C  CH1   0  -0.192  18.4453   8.1531  10.7230
 MXG  C31   C  CH3   0  -0.703  19.6747   9.0146  10.9958
 MXG  C28   C  C     0   0.532  18.4098   7.7410   9.2488
 MXG  O29   O  O     0  -0.484  17.6930   8.3705   8.4868
 MXG  N27   N  NH1   0  -0.613  19.2387   6.7860   8.7798
 MXG  C23   C  CH1   0  -0.200  20.1596   5.9324   9.4860
 MXG  C24   C  C     0   0.566  19.6029   4.5174   9.5477
 MXG  O26   O  OH1   0  -0.579  19.7594   3.9725  10.7427
 MXG  O25   O  O     0  -0.428  19.1048   3.9587   8.6051
 MXG  C22   C  CH2   0  -0.469  21.5226   5.9405   8.7818
 MXG  C21   C  CH2   0  -0.581  22.5884   5.0601   9.4362
 MXG  C19   C  C     0   0.536  22.7666   5.2503  10.9304
 MXG  O20   O  O     0  -0.473  22.9010   4.3101  11.6925
 MXG  N18   N  NH1   0  -0.644  22.7291   6.5340  11.3532
 MXG  C12   C  CH1   0  -0.194  22.8660   6.9163  12.7338
 MXG  C13   C  CH2   0  -0.488  21.8247   6.2381  13.6592
 MXG  C14   C  CH2   0  -0.478  21.0346   7.2021  14.5463
 MXG  C15   C  CH2   0  -0.453  20.2119   6.4326  15.5751
 MXG  C16   C  CH2   0  -0.281  19.1426   7.2332  16.3037
 MXG  N17   N  NH2   0  -0.847  19.6733   8.4117  17.0044
 MXG  C10   C  C     0   0.562  24.3013   6.6981  13.2330
 MXG  O11   O  O     0  -0.466  25.1786   6.2097  12.5490
 MXG  N9    N  NH1   0  -0.638  24.4988   7.1392  14.4918
 MXG  C7    C  CH1   0  -0.207  25.6216   6.7792  15.2998
 MXG  C8    C  C1    0   0.191  25.4731   5.3888  15.8948
 MXG  O8A   O  O     0  -0.346  24.5558   4.6509  15.6614
 MXG  C6    C  CH1   0  -0.276  25.7783   7.7883  16.4490
 MXG  S1    S  S2    0   0.030  26.5963   9.2999  15.8527
 MXG  N5    N  N     0  -0.356  24.4680   8.0413  16.9703
 MXG  C4    C  C     0   0.142  24.1567   9.1093  17.5829
 MXG  C4A   C  C     0   0.478  22.6575   9.2979  17.7401
 MXG  O4B   O  O     0  -0.464  22.1658  10.3915  17.5430
 MXG  O4A   O  OH1   0  -0.619  22.0058   8.2074  17.9722
 MXG  C3    C  C     0   0.121  25.0859  10.1778  17.9835
 MXG  C3A   C  C2    0  -0.524  24.7443  11.1158  18.8687
 MXG  C2    C  CH2   0  -0.638  26.4995  10.1134  17.4654
 MXG  H351  H  HCH3  0   0.247  18.3569   5.0262  13.2679
 MXG  H352  H  HCH3  0   0.278  16.7272   5.6313  13.5646
 MXG  H353  H  HCH3  0   0.274  16.9646   4.2254  12.5283
 MXG  H32   H  HNH1  0   0.393  18.9061   7.1824  12.5311
 MXG  H30   H  HCH1  0   0.289  17.5581   8.7806  10.8448
 MXG  H311  H  HCH3  0   0.273  19.7310   9.8353  10.2833
 MXG  H312  H  HCH3  0   0.265  19.6190   9.4496  11.9944
 MXG  H313  H  HCH3  0   0.226  20.6022   8.4450  10.9275
 MXG  H27   H  HNH1  0   0.396  19.1471   6.6090   7.7881
 MXG  H23   H  HCH1  0   0.276  20.2922   6.3028  10.4974
 MXG  H26   H  HOH1  0   0.486  19.4443   3.0551  10.7438
 MXG  H221  H  HCH2  0   0.272  21.3991   5.6187   7.7452
 MXG  H222  H  HCH2  0   0.263  21.8525   6.9808   8.7326
 MXG  H211  H  HCH2  0   0.271  22.3838   4.0032   9.2637
 MXG  H212  H  HCH2  0   0.295  23.5451   5.2684   8.9488
 MXG  H18   H  HNH1  0   0.406  22.8210   7.2652  10.6666
 MXG  H12   H  HCH1  0   0.304  22.6920   7.9968  12.7578
 MXG  H131  H  HCH2  0   0.249  21.1128   5.6844  13.0446
 MXG  H132  H  HCH2  0   0.266  22.3113   5.4895  14.2866
 MXG  H141  H  HCH2  0   0.242  21.7014   7.9005  15.0613
 MXG  H142  H  HCH2  0   0.218  20.3910   7.8366  13.9234
 MXG  H151  H  HCH2  0   0.238  19.7017   5.5986  15.0825
 MXG  H152  H  HCH2  0   0.243  20.8917   5.9761  16.2998
 MXG  H161  H  HCH2  0   0.227  18.3587   7.5332  15.6013
 MXG  H162  H  HCH2  0   0.260  18.6702   6.5913  17.0463
 MXG  H171  H  HNH2  0   0.403  19.0004   8.7323  17.6921
 MXG  H172  H  HNH2  0   0.393  19.7776   9.1852  16.3558
 MXG  HN9   H  HNH1  0   0.413  23.7054   7.4688  15.0231
 MXG  HC7   H  HCH1  0   0.318  26.5432   6.7633  14.7078
 MXG  HC8   H  H     0   0.217  26.3015   5.0945  16.5630
 MXG  HC6   H  HCH1  0   0.323  26.4142   7.3491  17.2264
 MXG  HO4   H  HOH1  0   0.501  20.9679   8.2872  17.6407
 MXG  HC31  H  H     0   0.266  23.7649  11.1774  19.3188
 MXG  HC32  H  H     0   0.268  25.4672  11.8561  19.1881
 MXG  HC21  H  HCH2  0   0.300  27.1412   9.5721  18.1642
 MXG  HC22  H  HCH2  0   0.307  26.9082  11.1172  17.3537

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
 MXG  O34  C33   double  1.221  0.020  1.221
 MXG  C33  C35   single  1.505  0.020  1.505
 MXG  C33  N32   single  1.352  0.020  1.352
 MXG  C35  H351  single  0.970  0.020  1.090
 MXG  C35  H352  single  0.970  0.020  1.090
 MXG  C35  H353  single  0.970  0.020  1.090
 MXG  N32  C30   single  1.447  0.020  1.447
 MXG  N32  H32   single  0.860  0.020  1.020
 MXG  C30  C31   single  1.526  0.020  1.526
 MXG  C30  C28   single  1.531  0.020  1.531
 MXG  C30  H30   single  0.970  0.020  1.090
 MXG  C31  H311  single  0.970  0.020  1.090
 MXG  C31  H312  single  0.970  0.020  1.090
 MXG  C31  H313  single  0.970  0.020  1.090
 MXG  C28  O29   double  1.221  0.020  1.221
 MXG  C28  N27   single  1.349  0.020  1.349
 MXG  N27  C23   single  1.441  0.020  1.441
 MXG  N27  H27   single  0.860  0.020  1.020
 MXG  C23  C24   single  1.522  0.020  1.522
 MXG  C23  C22   single  1.534  0.020  1.534
 MXG  C23  H23   single  0.970  0.020  1.090
 MXG  C24  O26   single  1.323  0.020  1.323
 MXG  C24  O25   double  1.204  0.020  1.204
 MXG  O26  H26   single  0.850  0.020  0.980
 MXG  C22  C21   single  1.529  0.020  1.529
 MXG  C22  H221  single  0.970  0.020  1.090
 MXG  C22  H222  single  0.970  0.020  1.090
 MXG  C21  C19   single  1.517  0.020  1.517
 MXG  C21  H211  single  0.970  0.020  1.090
 MXG  C21  H212  single  0.970  0.020  1.090
 MXG  C19  O20   double  1.218  0.020  1.218
 MXG  C19  N18   single  1.352  0.020  1.352
 MXG  N18  C12   single  1.439  0.020  1.439
 MXG  N18  H18   single  0.860  0.020  1.020
 MXG  C12  C13   single  1.549  0.020  1.549
 MXG  C12  C10   single  1.535  0.020  1.535
 MXG  C12  H12   single  0.970  0.020  1.090
 MXG  C13  C14   single  1.530  0.020  1.530
 MXG  C13  H131  single  0.970  0.020  1.090
 MXG  C13  H132  single  0.970  0.020  1.090
 MXG  C14  C15   single  1.526  0.020  1.526
 MXG  C14  H141  single  0.970  0.020  1.090
 MXG  C14  H142  single  0.970  0.020  1.090
 MXG  C15  C16   single  1.522  0.020  1.522
 MXG  C15  H151  single  0.970  0.020  1.090
 MXG  C15  H152  single  0.970  0.020  1.090
 MXG  C16  N17   single  1.470  0.020  1.470
 MXG  C16  H161  single  0.970  0.020  1.090
 MXG  C16  H162  single  0.970  0.020  1.090
 MXG  N17  H171  single  0.890  0.020  1.040
 MXG  N17  H172  single  0.890  0.020  1.040
 MXG  C10  O11   double  1.215  0.020  1.215
 MXG  C10  N9    single  1.348  0.020  1.348
 MXG  N9   C7    single  1.429  0.020  1.429
 MXG  N9   HN9   single  0.890  0.020  1.040
 MXG  C7   C8    single  1.520  0.020  1.520
 MXG  C7   C6    single  1.537  0.020  1.537
 MXG  C7   HC7   single  0.970  0.020  1.090
 MXG  C8   O8A   double  1.200  0.020  1.200
 MXG  C8   HC8   single  0.930  0.020  1.080
 MXG  C6   S1    single  1.819  0.020  1.819
 MXG  C6   N5    single  1.433  0.020  1.433
 MXG  C6   HC6   single  0.970  0.020  1.090
 MXG  S1   C2    single  1.809  0.020  1.809
 MXG  N5   C4    double  1.270  0.020  1.270
 MXG  C4   C4A   single  1.519  0.020  1.519
 MXG  C4   C3    single  1.472  0.020  1.472
 MXG  C4A  O4B   double  1.215  0.020  1.215
 MXG  C4A  O4A   single  1.291  0.020  1.291
 MXG  O4A  HO4   single  0.850  0.020  0.980
 MXG  C3   C3A   double  1.334  0.020  1.334
 MXG  C3   C2    single  1.507  0.020  1.507
 MXG  C3A  HC31  single  0.930  0.020  1.080
 MXG  C3A  HC32  single  0.930  0.020  1.080
 MXG  C2   HC21  single  0.970  0.020  1.090
 MXG  C2   HC22  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
 MXG  N32   C33  C35   115.41  3.000
 MXG  N32   C33  O34   121.28  3.000
 MXG  C35   C33  O34   123.31  3.000
 MXG  H353  C35  H352  107.99  3.000
 MXG  H353  C35  H351  108.68  3.000
 MXG  H352  C35  H351  107.91  3.000
 MXG  H353  C35  C33   110.27  3.000
 MXG  H352  C35  C33   109.29  3.000
 MXG  H351  C35  C33   112.57  3.000
 MXG  H32   N32  C30   116.76  3.000
 MXG  H32   N32  C33   118.35  3.000
 MXG  C30   N32  C33   122.22  3.000
 MXG  H30   C30  C28   104.06  3.000
 MXG  H30   C30  C31   108.05  3.000
 MXG  C28   C30  C31   110.05  3.000
 MXG  H30   C30  N32   109.60  3.000
 MXG  C28   C30  N32   115.14  3.000
 MXG  C31   C30  N32   109.62  3.000
 MXG  H313  C31  H312  108.01  3.000
 MXG  H313  C31  H311  107.99  3.000
 MXG  H312  C31  H311  107.54  3.000
 MXG  H313  C31  C30   112.28  3.000
 MXG  H312  C31  C30   110.35  3.000
 MXG  H311  C31  C30   110.51  3.000
 MXG  N27   C28  O29   120.59  3.000
 MXG  N27   C28  C30   120.74  3.000
 MXG  O29   C28  C30   118.41  3.000
 MXG  H27   N27  C23   115.78  3.000
 MXG  H27   N27  C28   114.15  3.000
 MXG  C23   N27  C28   129.93  3.000
 MXG  H23   C23  C22   108.51  3.000
 MXG  H23   C23  C24   108.92  3.000
 MXG  C22   C23  C24   110.40  3.000
 MXG  H23   C23  N27   109.44  3.000
 MXG  C22   C23  N27   109.86  3.000
 MXG  C24   C23  N27   109.69  3.000
 MXG  O25   C24  O26   124.42  3.000
 MXG  O25   C24  C23   123.45  3.000
 MXG  O26   C24  C23   112.12  3.000
 MXG  H26   O26  C24   110.63  3.000
 MXG  H222  C22  H221  105.78  3.000
 MXG  H222  C22  C21   110.91  3.000
 MXG  H221  C22  C21   108.37  3.000
 MXG  H222  C22  C23   107.10  3.000
 MXG  H221  C22  C23   109.49  3.000
 MXG  C21   C22  C23   114.81  3.000
 MXG  H212  C21  H211  106.16  3.000
 MXG  H212  C21  C19   108.20  3.000
 MXG  H211  C21  C19   107.43  3.000
 MXG  H212  C21  C22   108.02  3.000
 MXG  H211  C21  C22   111.07  3.000
 MXG  C19   C21  C22   115.54  3.000
 MXG  N18   C19  O20   122.72  3.000
 MXG  N18   C19  C21   115.08  3.000
 MXG  O20   C19  C21   122.18  3.000
 MXG  H18   N18  C12   116.90  3.000
 MXG  H18   N18  C19   118.27  3.000
 MXG  C12   N18  C19   123.34  3.000
 MXG  H12   C12  C10   106.36  3.000
 MXG  H12   C12  C13   108.19  3.000
 MXG  C10   C12  C13   111.83  3.000
 MXG  H12   C12  N18   105.55  3.000
 MXG  C10   C12  N18   111.29  3.000
 MXG  C13   C12  N18   113.13  3.000
 MXG  H132  C13  H131  105.46  3.000
 MXG  H132  C13  C14   109.21  3.000
 MXG  H131  C13  C14   108.02  3.000
 MXG  H132  C13  C12   110.12  3.000
 MXG  H131  C13  C12   108.91  3.000
 MXG  C14   C13  C12   114.69  3.000
 MXG  H142  C14  H141  104.80  3.000
 MXG  H142  C14  C15   110.98  3.000
 MXG  H141  C14  C15   109.46  3.000
 MXG  H142  C14  C13   109.75  3.000
 MXG  H141  C14  C13   111.12  3.000
 MXG  C15   C14  C13   110.60  3.000
 MXG  H152  C15  H151  105.66  3.000
 MXG  H152  C15  C16   109.83  3.000
 MXG  H151  C15  C16   106.79  3.000
 MXG  H152  C15  C14   108.80  3.000
 MXG  H151  C15  C14   109.40  3.000
 MXG  C16   C15  C14   115.88  3.000
 MXG  H162  C16  H161  106.76  3.000
 MXG  H162  C16  N17   107.70  3.000
 MXG  H161  C16  N17   110.17  3.000
 MXG  H162  C16  C15   108.73  3.000
 MXG  H161  C16  C15   109.89  3.000
 MXG  N17   C16  C15   113.35  3.000
 MXG  H172  N17  H171  105.10  3.000
 MXG  H172  N17  C16   110.09  3.000
 MXG  H171  N17  C16   109.70  3.000
 MXG  N9    C10  O11   123.46  3.000
 MXG  N9    C10  C12   113.20  3.000
 MXG  O11   C10  C12   123.31  3.000
 MXG  HN9   N9   C7    113.69  3.000
 MXG  HN9   N9   C10   118.86  3.000
 MXG  C7    N9   C10   124.08  3.000
 MXG  HC7   C7   C6    109.13  3.000
 MXG  HC7   C7   C8    106.30  3.000
 MXG  C6    C7   C8    108.53  3.000
 MXG  HC7   C7   N9    111.04  3.000
 MXG  C6    C7   N9    109.71  3.000
 MXG  C8    C7   N9    112.02  3.000
 MXG  HC8   C8   O8A   121.81  3.000
 MXG  HC8   C8   C7    114.04  3.000
 MXG  O8A   C8   C7    124.14  3.000
 MXG  HC6   C6   N5    110.08  3.000
 MXG  HC6   C6   S1    107.73  3.000
 MXG  N5    C6   S1    112.57  3.000
 MXG  HC6   C6   C7    109.04  3.000
 MXG  N5    C6   C7    107.14  3.000
 MXG  S1    C6   C7    110.26  3.000
 MXG  C2    S1   C6     93.29  3.000
 MXG  C4    N5   C6    123.24  3.000
 MXG  C3    C4   C4A   120.32  3.000
 MXG  C3    C4   N5    125.96  3.000
 MXG  C4A   C4   N5    113.34  3.000
 MXG  O4A   C4A  O4B   125.79  3.000
 MXG  O4A   C4A  C4    114.32  3.000
 MXG  O4B   C4A  C4    119.62  3.000
 MXG  HO4   O4A  C4A   111.30  3.000
 MXG  C2    C3   C3A   119.89  3.000
 MXG  C2    C3   C4    117.88  3.000
 MXG  C3A   C3   C4    121.96  3.000
 MXG  HC32  C3A  HC31  116.34  3.000
 MXG  HC32  C3A  C3    120.36  3.000
 MXG  HC31  C3A  C3    123.30  3.000
 MXG  HC22  C2   HC21  107.56  3.000
 MXG  HC22  C2   C3    110.35  3.000
 MXG  HC21  C2   C3    110.62  3.000
 MXG  HC22  C2   S1    107.63  3.000
 MXG  HC21  C2   S1    108.43  3.000
 MXG  C3    C2   S1    112.09  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
 MXG  CONST_02  C30   N32  C33  O34     0.00   0.0  0
 MXG  CONST_03  C30   N32  C33  C35   180.00   0.0  0
 MXG  CONST_04  C23   N27  C28  C30     0.00   0.0  0
 MXG  CONST_05  C23   N27  C28  O29   180.00   0.0  0
 MXG  CONST_06  C12   N18  C19  C21   180.00   0.0  0
 MXG  CONST_07  C12   N18  C19  O20     0.00   0.0  0
 MXG  CONST_10  H32   N32  C33  O34   180.00   0.0  0
 MXG  CONST_11  H27   N27  C28  C30   180.00   0.0  0
 MXG  CONST_13  HN9   N9   C10  C12     0.00   0.0  0
 MXG  CONST_14  H26   O26  C24  C23   180.00   0.0  0
 MXG  Var_01    C3    C2   S1   C6    -55.76  30.0  1
 MXG  Var_02    C3    C4   N5   C6     -6.91  30.0  1
 MXG  Var_03    C4    C3   C2   S1     29.72  30.0  1
 MXG  Var_04    C2    C3   C4   N5      9.18  30.0  1
 MXG  Var_05    O4B   C4A  C4   N5   -136.81  30.0  2
 MXG  Var_06    HC31  C3A  C3   C4     -2.31   0.0  2
 MXG  Var_07    C19   C21  C22  C23   -49.85  30.0  3
 MXG  Var_08    O20   C19  C21  C22   137.11  30.0  3
 MXG  Var_09    C15   C14  C13  C12  -170.58  30.0  3
 MXG  Var_10    C16   C15  C14  C13  -166.40  30.0  3
 MXG  Var_11    N17   C16  C15  C14   -56.95  30.0  3
 MXG  Var_12    H351  C35  C33  O34   148.18  30.0  3
 MXG  Var_13    H171  N17  C16  C15  -162.36  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
 MXG  chir_01  C30  N32  C31  C28  negativ
 MXG  chir_02  C23  N27  C24  C22  negativ
 MXG  chir_03  C12  N18  C13  C10  negativ
 MXG  chir_04  C7   N9   C8   C6   positiv
 MXG  chir_05  C6   S1   N5   C7   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
 MXG  plan-1  O34   0.020
 MXG  plan-1  C33   0.020
 MXG  plan-1  C35   0.020
 MXG  plan-1  N32   0.020
 MXG  plan-1  C30   0.020
 MXG  plan-1  H32   0.020
 MXG  plan-2  C4    0.020
 MXG  plan-2  C4A   0.020
 MXG  plan-2  O4B   0.020
 MXG  plan-2  O4A   0.020
 MXG  plan-2  HO4   0.020
 MXG  plan-3  C7    0.020
 MXG  plan-3  C8    0.020
 MXG  plan-3  O8A   0.020
 MXG  plan-3  HC8   0.020
 MXG  plan-4  C4    0.020
 MXG  plan-4  C3    0.020
 MXG  plan-4  C3A   0.020
 MXG  plan-4  C2    0.020
 MXG  plan-4  HC31  0.020
 MXG  plan-4  HC32  0.020
 MXG  plan-5  C30   0.020
 MXG  plan-5  C28   0.020
 MXG  plan-5  O29   0.020
 MXG  plan-5  N27   0.020
 MXG  plan-5  C23   0.020
 MXG  plan-5  H27   0.020
 MXG  plan-6  C21   0.020
 MXG  plan-6  C19   0.020
 MXG  plan-6  O20   0.020
 MXG  plan-6  N18   0.020
 MXG  plan-6  C12   0.020
 MXG  plan-6  H18   0.020
 MXG  plan-7  C12   0.020
 MXG  plan-7  C10   0.020
 MXG  plan-7  O11   0.020
 MXG  plan-7  N9    0.020
 MXG  plan-7  C7    0.020
 MXG  plan-7  HN9   0.020
 MXG  plan-8  C23   0.020
 MXG  plan-8  C24   0.020
 MXG  plan-8  O26   0.020
 MXG  plan-8  O25   0.020
 MXG  plan-8  H26   0.020

