angle |
Neutron1 |
X-ray2 |
50 K |
100 K |
300 K |
Fe-C-O |
135,145 |
169 |
175 |
174 |
171 |
N-Fe-C3 |
79 |
82 |
88 |
87 |
86 |
N-Fe-C-O3 |
+67,-36 |
48 |
35 |
+45,-60 |
+30,-30 |
IR angle4 |
32 |
19 |
7.0 |
10.0 |
13.3 |
1. Schoenborn 1990
2. Phillips 1993
3. Nc heme nitrogen - the Phe 43 side
4. C-O angle to the heme normal - calculated from the average
cosine2
This table shows the experimentally derived range of values for the angles
defining the conformation of carbon monoxide in the A-state of carboxy
myoglobin. The values in the K columns are the average results of a molecular
dynamic simulation of the A-state at these Kelvin tempratures.