c4pyri.zmat

# molecule name (max 15 chars)
bpyri+

# Z-matrix (atom labels max 3 chars)
1   NAP
2   CAPO  1  1.365
3   CAPM  2  1.400   1  120.0
4   CAPP  3  1.400   2  120.0    1    0.0
5   CAPM  4  1.400   3  120.0    2    0.0
6   CAPO  5  1.400   4  120.0    3    0.0
7   C1    1  1.475   2  119.8    3  180.0
8   HAP   2  1.08    1  126.0    6  180.0
9   HAP   3  1.08    2  126.45   1  180.0  
10  HAP   4  1.08    3  126.45   2  180.0
11  HAP   5  1.08    4  109.5    3  180.0
12  HAP   6  1.08    5  109.5    4  180.0
13  C2    7  1.529   1  109.5    2   90.0
14  H1    7  1.09    1  109.5   13  120.0
15  H1    7  1.09    1  109.5   13  240.0
16  CS   13  1.529   7  109.5    1  180.0
17  HC   13  1.09    7  109.5   16  120.0
18  HC   13  1.09    7  109.5   16  240.0
19  CT   16  1.529  13  109.5    7  180.0
20  HC   16  1.09   13  109.5   19  120.0
21  HC   16  1.09   13  109.5   19  240.0
22  HC   19  1.09   16  109.5   13  180.0
23  HC   19  1.09   16  109.5   22  120.0
24  HC   19  1.09   16  109.5   22  240.0

connect 6 1

# site parameters: m/uma, q/e, field, sig/A, eps/kJmol, dummy
il.ff