# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 14:33:07 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2-bromo-2,3,6-trideoxy-alpha-L-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5Br)c4c(O)c3C(=O)c12)C(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
 DM8  DM8  '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2-bromo-2,3,6-trideoxy-alpha-L-mannopyranoside'  ligand  67  39  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DM8
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
 DM8  C1    C   CR16  0  -0.304  -0.0375   0.7502  -6.5628
 DM8  C2    C   CR16  0  -0.220   1.1043   0.5333  -7.3119
 DM8  C3    C   CR16  0  -0.380   2.2995   0.2005  -6.6990
 DM8  C4    C   CR6   0   0.401   2.3830   0.0950  -5.3084
 DM8  C5    C   CR6   0   0.337   1.2782   0.3042  -3.0428
 DM8  C6    C   CR6   0   0.318  -0.0561  -0.2013  -0.9836
 DM8  C7    C   CR16  0  -0.015  -1.3309  -0.7299   1.1457
 DM8  C8    C   C     0  -0.496  -2.6469  -0.4218   1.8439
 DM8  C9    C   CR6   0   0.128  -3.8481  -0.8068   0.9877
 DM8  C10   C   C     0  -0.521  -3.8184   0.0260  -0.2850
 DM8  C11   C   CR6   0   0.342  -2.4269   0.4732  -2.2980
 DM8  C12   C   CR6   0   0.395  -1.2149   0.8186  -4.4070
 DM8  C13   C   C     0   0.380  -3.7969  -2.3122   0.6799
 DM8  C14   C   CH3   0  -0.766  -4.2139  -3.2455   1.7815
 DM8  C15   C   CR66  0   0.003   0.0289   0.6333  -5.1804
 DM8  C16   C   CR66  0  -0.149   1.2295   0.3256  -4.5279
 DM8  C17   C   CR66  0  -0.178  -0.0111   0.1675  -2.3231
 DM8  C18   C   CR66  0  -0.185  -1.2151   0.4879  -2.9876
 DM8  C19   C   CR66  0  -0.017  -2.4718   0.0711  -0.9470
 DM8  C20   C   CR66  0  -0.077  -1.2976  -0.2479  -0.2941
 DM8  C21   C   CH3   0  -0.446   4.6653  -0.5425  -5.4507
 DM8  O4    O   O2    0  -0.441   3.5116  -0.2418  -4.6845
 DM8  O5    O   O     0  -0.363   2.3288   0.4290  -2.4493
 DM8  O6    O   OH1   0  -0.617   1.0716  -0.5641  -0.3645
 DM8  O7    O   O2    0  -0.552  -0.2313  -0.1211   1.8322
 DM8  O9    O   OH1   0  -0.658  -4.9896  -0.5253   1.7608
 DM8  O11   O   OH1   0  -0.617  -3.5809   0.8178  -2.8631
 DM8  O12   O   O     0  -0.454  -2.2393   1.1984  -4.9740
 DM8  O13   O   O     0  -0.376  -3.4409  -2.7111  -0.4041
 DM8  C1'   C   CH1   0   0.315   0.0716  -0.6193   3.1213
 DM8  C2'   C   CH1   0  -0.412   1.5662  -0.3655   3.3329
 DM8  C3'   C   CH1   0  -0.091   1.8544   1.1220   3.4782
 DM8  C4'   C   CH1   0   0.055   0.9400   1.7423   4.5306
 DM8  C5'   C   CH1   0   0.007  -0.5259   1.3896   4.2530
 DM8  C6'   C   CH3   0  -0.698  -1.4500   1.8227   5.3706
 DM8  O5'   O   O2    0  -0.482  -0.6861  -0.0223   4.1088
 DM8  O4'   O   OH1   0  -0.671   1.1194   3.1404   4.4771
 DM8  N3'   N   NH2   0  -0.790   3.2425   1.3664   3.7996
 DM8  BR    BR  BR    0  -0.097   2.1306  -1.3779   4.9204
 DM8  H1    H   HCR6  0   0.270  -0.9702   1.0001  -7.0472
 DM8  H2    H   HCR6  0   0.279   1.0693   0.6152  -8.3897
 DM8  H3    H   HCR6  0   0.300   3.1671   0.0253  -7.3189
 DM8  H7    H   HCR6  0   0.274  -1.1621  -1.8173   1.1401
 DM8  H81   H   H     0   0.280  -2.7118   0.6525   2.0397
 DM8  H82   H   H     0   0.277  -2.6909  -0.9346   2.8050
 DM8  H101  H   H     0   0.290  -4.1151   1.0464  -0.0214
 DM8  H102  H   H     0   0.273  -4.5669  -0.3377  -0.9917
 DM8  H141  H   HCH3  0   0.264  -3.8281  -4.2456   1.5958
 DM8  H142  H   HCH3  0   0.260  -3.8889  -2.9047   2.7633
 DM8  H143  H   HCH3  0   0.279  -5.3040  -3.3022   1.8137
 DM8  H211  H   HCH3  0   0.267   5.4358  -0.8208  -4.7367
 DM8  H212  H   HCH3  0   0.236   4.4947  -1.3786  -6.1327
 DM8  H213  H   HCH3  0   0.237   5.0101   0.3214  -6.0234
 DM8  H6    H   HOH1  0   0.486   0.9159  -0.5110   0.5940
 DM8  H9    H   HOH1  0   0.459  -5.7779  -0.6455   1.2188
 DM8  H11   H   HOH1  0   0.486  -3.3871   1.0793  -3.7940
 DM8  H1'   H   HCH1  0   0.275  -0.1503  -1.6918   3.1604
 DM8  H2'   H   HCH1  0   0.319   2.1458  -0.7965   2.5137
 DM8  H3'   H   HCH1  0   0.250   1.5672   1.5552   2.5048
 DM8  H4'   H   HCH1  0   0.224   1.2238   1.3527   5.5167
 DM8  H5'   H   HCH1  0   0.227  -0.8286   1.8935   3.3259
 DM8  H6'1  H   HCH3  0   0.248  -2.4803   1.5404   5.1536
 DM8  H6'2  H   HCH3  0   0.232  -1.1606   1.3727   6.3220
 DM8  H6'3  H   HCH3  0   0.236  -1.4279   2.9057   5.4851
 DM8  HO4'  H   HOH1  0   0.460   0.9583   3.5096   5.3493
 DM8  HN'1  H   HNH2  0   0.352   3.8324   1.0244   3.0504
 DM8  HN'2  H   HNH2  0   0.354   3.3958   2.3662   3.8357

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
 DM8  C1   C2    aromatic  1.383  0.020  1.383
 DM8  C1   C15   aromatic  1.389  0.020  1.389
 DM8  C1   H1    single    0.930  0.020  1.080
 DM8  C2   C3    aromatic  1.384  0.020  1.384
 DM8  C2   H2    single    0.930  0.020  1.080
 DM8  C3   C4    aromatic  1.397  0.020  1.397
 DM8  C3   H3    single    0.930  0.020  1.080
 DM8  C4   C16   aromatic  1.412  0.020  1.412
 DM8  C4   O4    single    1.333  0.020  1.333
 DM8  C5   C16   single    1.486  0.020  1.486
 DM8  C5   C17   single    1.483  0.020  1.483
 DM8  C5   O5    double    1.213  0.020  1.213
 DM8  C6   C17   aromatic  1.390  0.020  1.390
 DM8  C6   C20   aromatic  1.421  0.020  1.421
 DM8  C6   O6    single    1.337  0.020  1.337
 DM8  C7   C8    single    1.521  0.020  1.521
 DM8  C7   C20   single    1.519  0.020  1.519
 DM8  C7   O7    single    1.432  0.020  1.432
 DM8  C7   H7    single    0.970  0.020  1.090
 DM8  C8   C9    single    1.525  0.020  1.525
 DM8  C8   H81   single    0.970  0.020  1.090
 DM8  C8   H82   single    0.970  0.020  1.090
 DM8  C9   C10   single    1.521  0.020  1.521
 DM8  C9   C13   single    1.537  0.020  1.537
 DM8  C9   O9    single    1.407  0.020  1.407
 DM8  C10  C19   single    1.501  0.020  1.501
 DM8  C10  H101  single    0.970  0.020  1.090
 DM8  C10  H102  single    0.970  0.020  1.090
 DM8  C11  C18   aromatic  1.394  0.020  1.394
 DM8  C11  C19   aromatic  1.410  0.020  1.410
 DM8  C11  O11   single    1.330  0.020  1.330
 DM8  C12  C15   single    1.476  0.020  1.476
 DM8  C12  C18   single    1.457  0.020  1.457
 DM8  C12  O12   double    1.231  0.020  1.231
 DM8  C13  C14   single    1.503  0.020  1.503
 DM8  C13  O13   double    1.209  0.020  1.209
 DM8  C14  H141  single    0.970  0.020  1.090
 DM8  C14  H142  single    0.970  0.020  1.090
 DM8  C14  H143  single    0.970  0.020  1.090
 DM8  C15  C16   aromatic  1.401  0.020  1.401
 DM8  C17  C18   aromatic  1.412  0.020  1.412
 DM8  C19  C20   aromatic  1.381  0.020  1.381
 DM8  C21  O4    single    1.417  0.020  1.417
 DM8  C21  H211  single    0.970  0.020  1.090
 DM8  C21  H212  single    0.970  0.020  1.090
 DM8  C21  H213  single    0.970  0.020  1.090
 DM8  O6   H6    single    0.850  0.020  0.980
 DM8  O7   C1'   single    1.415  0.020  1.415
 DM8  O9   H9    single    0.850  0.020  0.980
 DM8  O11  H11   single    0.850  0.020  0.980
 DM8  C1'  C2'   single    1.531  0.020  1.531
 DM8  C1'  O5'   single    1.380  0.020  1.380
 DM8  C1'  H1'   single    0.970  0.020  1.090
 DM8  C2'  C3'   single    1.522  0.020  1.522
 DM8  C2'  BR    single    1.966  0.020  1.966
 DM8  C2'  H2'   single    0.970  0.020  1.090
 DM8  C3'  C4'   single    1.526  0.020  1.526
 DM8  C3'  N3'   single    1.446  0.020  1.446
 DM8  C3'  H3'   single    0.970  0.020  1.090
 DM8  C4'  C5'   single    1.533  0.020  1.533
 DM8  C4'  O4'   single    1.411  0.020  1.411
 DM8  C4'  H4'   single    0.970  0.020  1.090
 DM8  C5'  C6'   single    1.513  0.020  1.513
 DM8  C5'  O5'   single    1.428  0.020  1.428
 DM8  C5'  H5'   single    0.970  0.020  1.090
 DM8  C6'  H6'1  single    0.970  0.020  1.090
 DM8  C6'  H6'2  single    0.970  0.020  1.090
 DM8  C6'  H6'3  single    0.970  0.020  1.090
 DM8  O4'  HO4'  single    0.850  0.020  0.980
 DM8  N3'  HN'1  single    0.890  0.020  1.040
 DM8  N3'  HN'2  single    0.890  0.020  1.040

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
 DM8  H1    C1   C15   120.46  3.000
 DM8  H1    C1   C2    120.42  3.000
 DM8  C15   C1   C2    119.12  3.000
 DM8  H2    C2   C3    119.18  3.000
 DM8  H2    C2   C1    120.08  3.000
 DM8  C3    C2   C1    120.73  3.000
 DM8  H3    C3   C4    120.71  3.000
 DM8  H3    C3   C2    118.58  3.000
 DM8  C4    C3   C2    120.71  3.000
 DM8  O4    C4   C16   118.32  3.000
 DM8  O4    C4   C3    122.39  3.000
 DM8  C16   C4   C3    119.28  3.000
 DM8  O5    C5   C17   121.67  3.000
 DM8  O5    C5   C16   121.05  3.000
 DM8  C17   C5   C16   117.25  3.000
 DM8  O6    C6   C20   120.23  3.000
 DM8  O6    C6   C17   119.41  3.000
 DM8  C20   C6   C17   120.31  3.000
 DM8  H7    C7   O7    107.74  3.000
 DM8  H7    C7   C20   107.78  3.000
 DM8  O7    C7   C20   107.62  3.000
 DM8  H7    C7   C8    109.58  3.000
 DM8  O7    C7   C8    110.98  3.000
 DM8  C20   C7   C8    112.94  3.000
 DM8  H82   C8   H81   107.56  3.000
 DM8  H82   C8   C9    110.15  3.000
 DM8  H81   C8   C9    107.56  3.000
 DM8  H82   C8   C7    110.13  3.000
 DM8  H81   C8   C7    109.41  3.000
 DM8  C9    C8   C7    111.88  3.000
 DM8  O9    C9   C13   109.44  3.000
 DM8  O9    C9   C10   111.47  3.000
 DM8  C13   C9   C10   111.58  3.000
 DM8  O9    C9   C8    106.27  3.000
 DM8  C13   C9   C8    109.48  3.000
 DM8  C10   C9   C8    108.44  3.000
 DM8  H102  C10  H101  106.29  3.000
 DM8  H102  C10  C19   109.85  3.000
 DM8  H101  C10  C19   108.74  3.000
 DM8  H102  C10  C9    110.23  3.000
 DM8  H101  C10  C9    107.67  3.000
 DM8  C19   C10  C9    113.76  3.000
 DM8  O11   C11  C19   116.95  3.000
 DM8  O11   C11  C18   122.75  3.000
 DM8  C19   C11  C18   120.29  3.000
 DM8  O12   C12  C18   121.23  3.000
 DM8  O12   C12  C15   119.91  3.000
 DM8  C18   C12  C15   118.81  3.000
 DM8  O13   C13  C14   122.29  3.000
 DM8  O13   C13  C9    120.83  3.000
 DM8  C14   C13  C9    116.88  3.000
 DM8  H143  C14  H142  106.71  3.000
 DM8  H143  C14  H141  108.14  3.000
 DM8  H142  C14  H141  109.62  3.000
 DM8  H143  C14  C13   109.32  3.000
 DM8  H142  C14  C13   112.56  3.000
 DM8  H141  C14  C13   110.33  3.000
 DM8  C16   C15  C12   120.38  3.000
 DM8  C16   C15  C1    121.53  3.000
 DM8  C12   C15  C1    118.07  3.000
 DM8  C15   C16  C5    119.78  3.000
 DM8  C15   C16  C4    118.61  3.000
 DM8  C5    C16  C4    121.56  3.000
 DM8  C18   C17  C6    119.08  3.000
 DM8  C18   C17  C5    119.48  3.000
 DM8  C6    C17  C5    121.35  3.000
 DM8  C17   C18  C12   120.64  3.000
 DM8  C17   C18  C11   120.39  3.000
 DM8  C12   C18  C11   118.96  3.000
 DM8  C20   C19  C11   119.45  3.000
 DM8  C20   C19  C10   123.19  3.000
 DM8  C11   C19  C10   117.36  3.000
 DM8  C19   C20  C7    120.19  3.000
 DM8  C19   C20  C6    120.40  3.000
 DM8  C7    C20  C6    119.32  3.000
 DM8  H213  C21  H212  109.10  3.000
 DM8  H213  C21  H211  108.86  3.000
 DM8  H212  C21  H211  108.96  3.000
 DM8  H213  C21  O4    111.87  3.000
 DM8  H212  C21  O4    111.89  3.000
 DM8  H211  C21  O4    106.04  3.000
 DM8  C21   O4   C4    119.34  3.000
 DM8  H6    O6   C6    107.85  3.000
 DM8  C1'   O7   C7    116.84  3.000
 DM8  H9    O9   C9    109.24  3.000
 DM8  H11   O11  C11   107.41  3.000
 DM8  H1'   C1'  O5'   106.65  3.000
 DM8  H1'   C1'  C2'   110.79  3.000
 DM8  O5'   C1'  C2'   111.43  3.000
 DM8  H1'   C1'  O7    109.50  3.000
 DM8  O5'   C1'  O7    112.46  3.000
 DM8  C2'   C1'  O7    106.06  3.000
 DM8  H2'   C2'  BR    104.48  3.000
 DM8  H2'   C2'  C3'   110.90  3.000
 DM8  BR    C2'  C3'   111.83  3.000
 DM8  H2'   C2'  C1'   110.43  3.000
 DM8  BR    C2'  C1'   107.86  3.000
 DM8  C3'   C2'  C1'   111.11  3.000
 DM8  H3'   C3'  N3'   112.31  3.000
 DM8  H3'   C3'  C4'   107.03  3.000
 DM8  N3'   C3'  C4'   110.69  3.000
 DM8  H3'   C3'  C2'   104.49  3.000
 DM8  N3'   C3'  C2'   111.61  3.000
 DM8  C4'   C3'  C2'   110.46  3.000
 DM8  H4'   C4'  O4'   110.67  3.000
 DM8  H4'   C4'  C5'   109.16  3.000
 DM8  O4'   C4'  C5'   110.04  3.000
 DM8  H4'   C4'  C3'   108.69  3.000
 DM8  O4'   C4'  C3'   107.49  3.000
 DM8  C5'   C4'  C3'   110.77  3.000
 DM8  H5'   C5'  O5'   109.72  3.000
 DM8  H5'   C5'  C6'   108.90  3.000
 DM8  O5'   C5'  C6'   106.79  3.000
 DM8  H5'   C5'  C4'   108.12  3.000
 DM8  O5'   C5'  C4'   110.67  3.000
 DM8  C6'   C5'  C4'   112.60  3.000
 DM8  H6'3  C6'  H6'2  108.23  3.000
 DM8  H6'3  C6'  H6'1  107.32  3.000
 DM8  H6'2  C6'  H6'1  108.50  3.000
 DM8  H6'3  C6'  C5'   110.47  3.000
 DM8  H6'2  C6'  C5'   111.33  3.000
 DM8  H6'1  C6'  C5'   110.85  3.000
 DM8  C5'   O5'  C1'   115.99  3.000
 DM8  HO4'  O4'  C4'   108.97  3.000
 DM8  HN'2  N3'  HN'1  105.77  3.000
 DM8  HN'2  N3'  C3'   108.68  3.000
 DM8  HN'1  N3'  C3'   109.73  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
 DM8  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DM8  CONST_02  C4    C16  C15  C1      0.00   0.0  0
 DM8  CONST_03  C16   C15  C1   C2      0.00   0.0  0
 DM8  CONST_04  C16   C4   C3   C2      0.00   0.0  0
 DM8  CONST_05  C15   C1   C2   C3      0.00   0.0  0
 DM8  CONST_06  C15   C16  C4   C3      0.00   0.0  0
 DM8  CONST_07  C11   C18  C17  C6      0.00   0.0  0
 DM8  CONST_08  C11   C19  C20  C6      0.00   0.0  0
 DM8  CONST_09  C19   C20  C6   C17     0.00   0.0  0
 DM8  CONST_10  C19   C11  C18  C17     0.00   0.0  0
 DM8  CONST_11  C20   C19  C11  C18     0.00   0.0  0
 DM8  CONST_12  C20   C6   C17  C18     0.00   0.0  0
 DM8  CONST_13  O4    C4   C3   C2    180.00   0.0  0
 DM8  CONST_14  O4    C4   C16  C5      0.00   0.0  0
 DM8  CONST_15  O6    C6   C17  C5      0.00   0.0  0
 DM8  CONST_16  O6    C6   C20  C7      0.00   0.0  0
 DM8  CONST_17  O11   C11  C19  C10     0.00   0.0  0
 DM8  CONST_18  O11   C11  C18  C12     0.00   0.0  0
 DM8  CONST_19  O4    C4   C16  C15   180.00   0.0  0
 DM8  CONST_20  O11   C11  C18  C17   180.00   0.0  0
 DM8  CONST_21  O6    C6   C17  C18   180.00   0.0  0
 DM8  CONST_22  O6    C6   C20  C19   180.00   0.0  0
 DM8  CONST_23  O11   C11  C19  C20   180.00   0.0  0
 DM8  CONST_24  H3    C3   C2   C1    180.00   0.0  0
 DM8  CONST_25  H1    C1   C2   C3    180.00   0.0  0
 DM8  CONST_26  H2    C2   C3   C4    180.00   0.0  0
 DM8  Var_01    C11   C19  C10  C9    161.98  30.0  1
 DM8  Var_02    H211  C21  O4   C4   -177.92  30.0  3
 DM8  Var_03    H141  C14  C13  C9   -160.63  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
 DM8  chir_01  C7   C8   C20  O7   negativ
 DM8  chir_02  C9   C13  C10  C8   positiv
 DM8  chir_03  C1'  O7   O5'  C2'  positiv
 DM8  chir_04  C2'  BR   C3'  C1'  positiv
 DM8  chir_05  C3'  N3'  C4'  C2'  positiv
 DM8  chir_06  C4'  O4'  C3'  C5'  positiv
 DM8  chir_07  C5'  O5'  C4'  C6'  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
 DM8  plan-1  C1   0.020
 DM8  plan-1  C2   0.020
 DM8  plan-1  C3   0.020
 DM8  plan-1  C4   0.020
 DM8  plan-1  C5   0.020
 DM8  plan-1  C6   0.020
 DM8  plan-1  C7   0.020
 DM8  plan-1  C10  0.020
 DM8  plan-1  C11  0.020
 DM8  plan-1  C12  0.020
 DM8  plan-1  C15  0.020
 DM8  plan-1  C16  0.020
 DM8  plan-1  C17  0.020
 DM8  plan-1  C18  0.020
 DM8  plan-1  C19  0.020
 DM8  plan-1  C20  0.020
 DM8  plan-1  O4   0.020
 DM8  plan-1  O5   0.020
 DM8  plan-1  O6   0.020
 DM8  plan-1  O11  0.020
 DM8  plan-1  O12  0.020
 DM8  plan-1  H1   0.020
 DM8  plan-1  H2   0.020
 DM8  plan-1  H3   0.020
 DM8  plan-2  C9   0.020
 DM8  plan-2  C13  0.020
 DM8  plan-2  C14  0.020
 DM8  plan-2  O13  0.020

