0 0 2

A-D-MANNO- terminal residue, hf/6-31g* esp
ma.dat
MA   INT 0
CORRECT OMIT DU BEG
0.0
 1 DUMM DU  M  0 -1 -2  0.000     0.0       0.0     0.0
 2 DUMM DU  M  1  0 -1  1.522     0.0       0.0     0.0
 3 DUMM DU  M  2  1  0  1.422   109.5       0.0     0.0
 4 C1   AC  M  3  2  1  1.400   113.9     -40.0     0.2726
 5 H1   H2  E  4  3  2  1.102   110.7     -56.2     0.1264
 6 C2   CT  M  4  3  2  1.524   107.4    -177.7     0.1749
 7 H2   H1  E  6  4  3  1.105   108.8      52.1     0.0334
 8 O2   OH  S  6  4  3  1.415   106.3     171.5    -0.7216
 9 H2O  HO  E  8  6  4  0.957   110.0     167.9     0.4645
10 C3   CT  M  6  4  3  1.529   110.3     -67.6     0.0935
11 H3   H1  E 10  6  4  1.101   109.0      65.8     0.0537
12 O3   OH  S 10  6  4  1.421   109.9    -173.3    -0.7495
13 H3O  HO  E 12 10  6  0.976   108.5     -70.1     0.4599
14 C4   CT  M 10  6  4  1.519   110.6     -53.3     0.7630
15 H4   H1  E 14 10  6  1.100   109.6     -68.1    -0.0477
16 O4   OH  S 14 10  6  1.430   109.6     171.4    -0.8245
17 H4O  HO  E 16 14 10  0.958   109.2     115.2     0.4604
18 C5   CT  M 14 10  6  1.528   110.1      52.8     0.0420
19 H5   H1  E 18 14 10  1.105   108.8      65.6     0.0463
20 OR   OS  E 18 14 10  1.435   110.8     -54.4    -0.4822
21 C6   CT  M 18 14 10  1.517   113.3    -174.2     0.2410
22 H61  H1  E 21 18 14  1.092   108.3      57.1     0.0209
23 H62  H1  E 21 18 14  1.093   108.8     -54.9     0.0179
24 O6   OH  M 21 18 14  1.413   112.7     178.9    -0.7085
25 H6O  HO  E 24 21 18  0.955   108.1      96.0     0.4436

LOOP
OR C1

DONE
STOP