# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 16:46:23 2022
#   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  74  40  .  2022-03-22  2022-03-22
;
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  -0.515  16.9111   6.6860  13.0663
 MXG  C33   C  C      0   0.520  17.4934   5.7591  12.5114
 MXG  C35   C  CH3    0  -0.780  17.6754   4.4239  13.1939
 MXG  N32   N  NH1    0  -0.684  18.0215   5.8464  11.2813
 MXG  C30   C  CH1    0  -0.201  17.9222   7.0659  10.5018
 MXG  C31   C  CH3    0  -0.671  18.8921   8.1614  10.9541
 MXG  C28   C  C      0   0.500  18.0725   6.8107   9.0005
 MXG  O29   O  O      0  -0.484  17.2025   7.2054   8.2351
 MXG  N27   N  NH1    0  -0.606  19.1966   6.2363   8.5305
 MXG  C23   C  CH1    0  -0.250  20.2881   5.5795   9.2357
 MXG  C24   C  C      0   0.484  20.0288   4.0480   9.2031
 MXG  O26   O  OC    -1  -0.588  19.1493   3.6492  10.0076
 MXG  O25   O  O      0  -0.556  20.6470   3.3614   8.3821
 MXG  C22   C  CH2    0  -0.429  21.6158   6.0255   8.6421
 MXG  C21   C  CH2    0  -0.567  22.8324   5.4386   9.3629
 MXG  C19   C  C      0   0.512  22.7877   5.6587  10.8608
 MXG  O20   O  O      0  -0.486  22.6186   4.7464  11.6563
 MXG  N18   N  NH1    0  -0.622  22.8948   6.9458  11.2464
 MXG  C12   C  CH1    0  -0.177  22.9371   7.3556  12.6249
 MXG  C13   C  CH2    0  -0.492  21.6629   7.0056  13.4283
 MXG  C14   C  CH2    0  -0.461  21.0807   8.2020  14.1776
 MXG  C15   C  CH2    0  -0.431  19.9355   7.8032  15.0994
 MXG  C16   C  CH2    0  -0.291  19.1415   8.9851  15.6361
 MXG  N17   N  NH2    0  -0.800  19.9614   9.8630  16.4598
 MXG  C10   C  C      0   0.548  24.2294   6.8621  13.2940
 MXG  O11   O  O      0  -0.471  25.1369   6.3394  12.6744
 MXG  N9    N  NH1    0  -0.635  24.2973   7.1172  14.6147
 MXG  C7    C  CH1    0  -0.208  25.3416   6.6343  15.4602
 MXG  C8    C  C1     0   0.192  25.0369   5.2504  16.0065
 MXG  O8A   O  O      0  -0.348  24.0773   4.5991  15.6973
 MXG  C6    C  CH1    0  -0.288  25.5541   7.5866  16.6379
 MXG  S1    S  S2     0   0.017  26.2567   9.1485  15.9863
 MXG  N5    N  N      0  -0.340  24.2924   7.7934  17.2934
 MXG  C4    C  C      0   0.068  24.2536   8.6407  18.2410
 MXG  C4A   C  C      0   0.372  22.9096   8.9482  18.9213
 MXG  O4B   O  O      0  -0.570  22.8265  10.0980  19.3839
 MXG  O4A   O  OC    -1  -0.574  22.0613   8.0464  18.9087
 MXG  C3    C  C      0   0.086  25.4693   9.3883  18.6248
 MXG  C3A   C  C2     0  -0.538  25.9674   9.3260  19.8558
 MXG  C2    C  CH2    0  -0.591  26.1677  10.1341  17.5224
 MXG  H351  H  HCH3   0   0.245  18.1914   3.6885  12.5805
 MXG  H352  H  HCH3   0   0.259  18.2458   4.5660  14.1125
 MXG  H353  H  HCH3   0   0.257  16.7027   4.0225  13.4780
 MXG  H32   H  HNH1   0   0.436  18.4240   4.9972  10.8506
 MXG  H30   H  HCH1   0   0.267  16.9101   7.4596  10.6118
 MXG  H311  H  HCH3   0   0.241  18.7614   9.0561  10.3442
 MXG  H312  H  HCH3   0   0.252  18.6926   8.4345  11.9891
 MXG  H313  H  HCH3   0   0.232  19.9342   7.8521  10.8831
 MXG  H27   H  HNH1   0   0.386  19.2028   6.1128   7.5260
 MXG  H23   H  HCH1   0   0.254  20.2551   5.9045  10.2754
 MXG  H221  H  HCH2   0   0.242  21.6697   5.7452   7.5879
 MXG  H222  H  HCH2   0   0.237  21.6571   7.1174   8.6761
 MXG  H211  H  HCH2   0   0.260  22.8963   4.3683   9.1812
 MXG  H212  H  HCH2   0   0.265  23.7371   5.8953   8.9532
 MXG  H18   H  HNH1   0   0.403  23.1405   7.6333  10.5528
 MXG  H12   H  HCH1   0   0.300  23.0204   8.4471  12.5960
 MXG  H131  H  HCH2   0   0.264  20.9007   6.6335  12.7420
 MXG  H132  H  HCH2   0   0.242  21.8555   6.1872  14.1260
 MXG  H141  H  HCH2   0   0.224  21.8563   8.7115  14.7604
 MXG  H142  H  HCH2   0   0.231  20.7311   8.9382  13.4450
 MXG  H151  H  HCH2   0   0.226  19.2449   7.1511  14.5571
 MXG  H152  H  HCH2   0   0.215  20.3289   7.2167  15.9361
 MXG  H161  H  HCH2   0   0.188  18.6678   9.5003  14.7868
 MXG  H162  H  HCH2   0   0.222  18.3258   8.6065  16.2564
 MXG  H171  H  HNH2   0   0.346  19.3768  10.5755  16.8774
 MXG  H172  H  HNH2   0   0.342  20.6185  10.3647  15.8757
 MXG  HN9   H  HNH1   0   0.414  23.4921   7.4855  15.0995
 MXG  HC7   H  HCH1   0   0.314  26.2780   6.5468  14.8981
 MXG  HC8   H  H      0   0.207  25.7938   4.8699  16.7158
 MXG  HC6   H  HCH1   0   0.306  26.2855   7.1456  17.3255
 MXG  HC31  H  H      0   0.251  25.4517   8.8022  20.6503
 MXG  HC32  H  H      0   0.251  26.9085   9.7974  20.1099
 MXG  HC21  H  HCH2   0   0.286  27.1715  10.4208  17.8337
 MXG  HC22  H  HCH2   0   0.290  25.6129  11.0431  17.2834

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  1.227  0.020  1.227
 MXG  C33  C35   single  1.510  0.020  1.510
 MXG  C33  N32   single  1.341  0.020  1.341
 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  1.451  0.020  1.451
 MXG  N32  H32   single  0.860  0.020  1.020
 MXG  C30  C31   single  1.531  0.020  1.531
 MXG  C30  C28   single  1.530  0.020  1.530
 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  1.224  0.020  1.224
 MXG  C28  N27   single  1.347  0.020  1.347
 MXG  N27  C23   single  1.456  0.020  1.456
 MXG  N27  H27   single  0.860  0.020  1.020
 MXG  C23  C24   single  1.554  0.020  1.554
 MXG  C23  C22   single  1.521  0.020  1.521
 MXG  C23  H23   single  0.970  0.020  1.090
 MXG  C24  O26   deloc   1.257  0.020  1.257
 MXG  C24  O25   deloc   1.236  0.020  1.236
 MXG  C22  C21   single  1.531  0.020  1.531
 MXG  C22  H221  single  0.970  0.020  1.090
 MXG  C22  H222  single  0.970  0.020  1.090
 MXG  C21  C19   single  1.515  0.020  1.515
 MXG  C21  H211  single  0.970  0.020  1.090
 MXG  C21  H212  single  0.970  0.020  1.090
 MXG  C19  O20   double  1.222  0.020  1.222
 MXG  C19  N18   single  1.348  0.020  1.348
 MXG  N18  C12   single  1.439  0.020  1.439
 MXG  N18  H18   single  0.860  0.020  1.020
 MXG  C12  C13   single  1.546  0.020  1.546
 MXG  C12  C10   single  1.537  0.020  1.537
 MXG  C12  H12   single  0.970  0.020  1.090
 MXG  C13  C14   single  1.527  0.020  1.527
 MXG  C13  H131  single  0.970  0.020  1.090
 MXG  C13  H132  single  0.970  0.020  1.090
 MXG  C14  C15   single  1.523  0.020  1.523
 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  1.457  0.020  1.457
 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  1.217  0.020  1.217
 MXG  C10  N9    single  1.347  0.020  1.347
 MXG  N9   C7    single  1.428  0.020  1.428
 MXG  N9   HN9   single  0.860  0.020  1.020
 MXG  C7   C8    single  1.519  0.020  1.519
 MXG  C7   C6    single  1.529  0.020  1.529
 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  1.832  0.020  1.832
 MXG  C6   N5    single  1.437  0.020  1.437
 MXG  C6   HC6   single  0.970  0.020  1.090
 MXG  S1   C2    single  1.827  0.020  1.827
 MXG  N5   C4    double  1.272  0.020  1.272
 MXG  C4   C4A   single  1.537  0.020  1.537
 MXG  C4   C3    single  1.478  0.020  1.478
 MXG  C4A  O4B   deloc   1.242  0.020  1.242
 MXG  C4A  O4A   deloc   1.238  0.020  1.238
 MXG  C3   C3A   double  1.329  0.020  1.329
 MXG  C3   C2    single  1.503  0.020  1.503
 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   115.12  3.000
 MXG  N32   C33  O34   123.52  3.000
 MXG  C35   C33  O34   121.36  3.000
 MXG  H353  C35  H352  107.17  3.000
 MXG  H353  C35  H351  108.74  3.000
 MXG  H352  C35  H351  108.35  3.000
 MXG  H353  C35  C33   109.63  3.000
 MXG  H352  C35  C33   109.18  3.000
 MXG  H351  C35  C33   113.57  3.000
 MXG  H32   N32  C30   119.56  3.000
 MXG  H32   N32  C33   118.81  3.000
 MXG  C30   N32  C33   121.36  3.000
 MXG  H30   C30  C28   104.48  3.000
 MXG  H30   C30  C31   107.43  3.000
 MXG  C28   C30  C31   110.29  3.000
 MXG  H30   C30  N32   108.21  3.000
 MXG  C28   C30  N32   112.35  3.000
 MXG  C31   C30  N32   113.53  3.000
 MXG  H313  C31  H312  107.96  3.000
 MXG  H313  C31  H311  108.13  3.000
 MXG  H312  C31  H311  107.69  3.000
 MXG  H313  C31  C30   112.56  3.000
 MXG  H312  C31  C30   110.12  3.000
 MXG  H311  C31  C30   110.23  3.000
 MXG  N27   C28  O29   120.83  3.000
 MXG  N27   C28  C30   119.70  3.000
 MXG  O29   C28  C30   119.33  3.000
 MXG  H27   N27  C23   114.91  3.000
 MXG  H27   N27  C28   113.79  3.000
 MXG  C23   N27  C28   130.46  3.000
 MXG  H23   C23  C22   108.13  3.000
 MXG  H23   C23  C24   108.00  3.000
 MXG  C22   C23  C24   115.24  3.000
 MXG  H23   C23  N27   107.75  3.000
 MXG  C22   C23  N27   109.45  3.000
 MXG  C24   C23  N27   108.02  3.000
 MXG  O25   C24  O26   126.79  3.000
 MXG  O25   C24  C23   118.56  3.000
 MXG  O26   C24  C23   114.59  3.000
 MXG  H222  C22  H221  106.52  3.000
 MXG  H222  C22  C21   109.77  3.000
 MXG  H221  C22  C21   108.47  3.000
 MXG  H222  C22  C23   108.28  3.000
 MXG  H221  C22  C23   110.15  3.000
 MXG  C21   C22  C23   113.42  3.000
 MXG  H212  C21  H211  107.46  3.000
 MXG  H212  C21  C19   109.53  3.000
 MXG  H211  C21  C19   108.05  3.000
 MXG  H212  C21  C22   108.73  3.000
 MXG  H211  C21  C22   110.20  3.000
 MXG  C19   C21  C22   112.73  3.000
 MXG  N18   C19  O20   122.52  3.000
 MXG  N18   C19  C21   114.79  3.000
 MXG  O20   C19  C21   122.64  3.000
 MXG  H18   N18  C12   117.28  3.000
 MXG  H18   N18  C19   118.31  3.000
 MXG  C12   N18  C19   123.26  3.000
 MXG  H12   C12  C10   105.52  3.000
 MXG  H12   C12  C13   107.58  3.000
 MXG  C10   C12  C13   113.21  3.000
 MXG  H12   C12  N18   105.12  3.000
 MXG  C10   C12  N18   110.52  3.000
 MXG  C13   C12  N18   114.15  3.000
 MXG  H132  C13  H131  105.63  3.000
 MXG  H132  C13  C14   109.92  3.000
 MXG  H131  C13  C14   108.03  3.000
 MXG  H132  C13  C12   110.85  3.000
 MXG  H131  C13  C12   109.03  3.000
 MXG  C14   C13  C12   113.06  3.000
 MXG  H142  C14  H141  105.60  3.000
 MXG  H142  C14  C15   109.92  3.000
 MXG  H141  C14  C15   109.39  3.000
 MXG  H142  C14  C13   108.66  3.000
 MXG  H141  C14  C13   110.82  3.000
 MXG  C15   C14  C13   112.24  3.000
 MXG  H152  C15  H151  106.64  3.000
 MXG  H152  C15  C16   109.51  3.000
 MXG  H151  C15  C16   107.97  3.000
 MXG  H152  C15  C14   109.43  3.000
 MXG  H151  C15  C14   109.32  3.000
 MXG  C16   C15  C14   113.73  3.000
 MXG  H162  C16  H161  106.20  3.000
 MXG  H162  C16  N17   107.95  3.000
 MXG  H161  C16  N17   113.36  3.000
 MXG  H162  C16  C15   108.71  3.000
 MXG  H161  C16  C15   108.42  3.000
 MXG  N17   C16  C15   111.96  3.000
 MXG  H172  N17  H171  105.32  3.000
 MXG  H172  N17  C16   109.74  3.000
 MXG  H171  N17  C16   109.42  3.000
 MXG  N9    C10  O11   122.89  3.000
 MXG  N9    C10  C12   114.11  3.000
 MXG  O11   C10  C12   122.92  3.000
 MXG  HN9   N9   C7    114.99  3.000
 MXG  HN9   N9   C10   119.99  3.000
 MXG  C7    N9   C10   123.61  3.000
 MXG  HC7   C7   C6    109.02  3.000
 MXG  HC7   C7   C8    106.45  3.000
 MXG  C6    C7   C8    108.56  3.000
 MXG  HC7   C7   N9    110.39  3.000
 MXG  C6    C7   N9    110.31  3.000
 MXG  C8    C7   N9    111.99  3.000
 MXG  HC8   C8   O8A   121.75  3.000
 MXG  HC8   C8   C7    114.03  3.000
 MXG  O8A   C8   C7    124.21  3.000
 MXG  HC6   C6   N5    110.95  3.000
 MXG  HC6   C6   S1    108.07  3.000
 MXG  N5    C6   S1    112.10  3.000
 MXG  HC6   C6   C7    108.97  3.000
 MXG  N5    C6   C7    108.60  3.000
 MXG  S1    C6   C7    108.07  3.000
 MXG  C2    S1   C6     98.17  3.000
 MXG  C4    N5   C6    117.55  3.000
 MXG  C3    C4   C4A   120.20  3.000
 MXG  C3    C4   N5    120.36  3.000
 MXG  C4A   C4   N5    119.31  3.000
 MXG  O4A   C4A  O4B   129.21  3.000
 MXG  O4A   C4A  C4    116.66  3.000
 MXG  O4B   C4A  C4    114.10  3.000
 MXG  C2    C3   C3A   121.89  3.000
 MXG  C2    C3   C4    116.28  3.000
 MXG  C3A   C3   C4    121.66  3.000
 MXG  HC32  C3A  HC31  116.90  3.000
 MXG  HC32  C3A  C3    121.50  3.000
 MXG  HC31  C3A  C3    121.59  3.000
 MXG  HC22  C2   HC21  108.16  3.000
 MXG  HC22  C2   C3    109.73  3.000
 MXG  HC21  C2   C3    110.44  3.000
 MXG  HC22  C2   S1    106.85  3.000
 MXG  HC21  C2   S1    109.71  3.000
 MXG  C3    C2   S1    111.81  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_01  C30   N32  C33  O34     0.00   0.0  0
 MXG  CONST_02  C30   N32  C33  C35   180.00   0.0  0
 MXG  CONST_03  C23   N27  C28  C30     0.00   0.0  0
 MXG  CONST_04  C23   N27  C28  O29   180.00   0.0  0
 MXG  CONST_05  C12   N18  C19  C21   180.00   0.0  0
 MXG  CONST_06  C12   N18  C19  O20     0.00   0.0  0
 MXG  CONST_07  C7    N9   C10  C12   180.00   0.0  0
 MXG  CONST_08  C7    N9   C10  O11     0.00   0.0  0
 MXG  CONST_09  H32   N32  C33  O34   180.00   0.0  0
 MXG  CONST_10  H27   N27  C28  C30   180.00   0.0  0
 MXG  CONST_11  H18   N18  C19  C21     0.00   0.0  0
 MXG  CONST_12  HN9   N9   C10  C12     0.00   0.0  0
 MXG  Var_01    C3    C2   S1   C6     -5.53  30.0  1
 MXG  Var_02    C3    C4   N5   C6      0.85  30.0  1
 MXG  Var_03    C4    C3   C2   S1    -42.31  30.0  1
 MXG  Var_04    C2    C3   C4   N5     54.08  30.0  1
 MXG  Var_05    O4B   C4A  C4   N5   -151.02  30.0  2
 MXG  Var_06    HC31  C3A  C3   C4     -5.93   0.0  2
 MXG  Var_07    C19   C21  C22  C23   -51.86  30.0  3
 MXG  Var_08    O20   C19  C21  C22   110.67  30.0  3
 MXG  Var_09    C15   C14  C13  C12  -172.75  30.0  3
 MXG  Var_10    C16   C15  C14  C13  -167.82  30.0  3
 MXG  Var_11    N17   C16  C15  C14   -62.71  30.0  3
 MXG  Var_12    H351  C35  C33  O34   178.86  30.0  3
 MXG  Var_13    H171  N17  C16  C15  -173.86  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-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

