| Definitions |
Cytosine |
Thiocytosine |
| Cyt |
Cyt+ |
Cyt- |
TCyt |
TCyt+ |
TCyt- |
| Cal |
Exp [6] |
Cal |
Cal |
Exp [7] |
Cal |
| r (N1-C2) |
1.428 |
1.356 |
1.425 |
1.423 |
1.407 |
1.367 |
1.366 |
1.394 |
| r (C2-N3) |
1.369 |
1.372 |
1.345 |
1.354 |
1.354 |
1.343 |
1.306 |
1.325 |
| r (N3-C4) |
1.317 |
1.354 |
1.345 |
1.352 |
1.323 |
1.345 |
1.351 |
1.383 |
| r (C4-C5) |
1.440 |
1.413 |
1.435 |
1.407 |
1.437 |
1.426 |
1.432 |
1.380 |
| r (C5-C6) |
1.356 |
1.345 |
1.387 |
1.377 |
1.358 |
1.354 |
1.356 |
1.405 |
| r (C5-H10) |
1.080 |
0.950 |
1.082 |
1.085 |
1.081 |
0.940 |
1.081 |
1.085 |
| r (N1-C6) |
1.354 |
1.361 |
1.330 |
1.384 |
1.353 |
1.355 |
1.370 |
1.411 |
| r (C6-H11) |
1.083 |
1.020 |
1.084 |
1.082 |
1.083 |
0.960 |
1.082 |
1.081 |
| r (N1-H7) |
1.010 |
0.850 |
1.018 |
1.008 |
1.011 |
0.860 |
1.013 |
1.010 |
| r (C2-O8/S8) |
1.216 |
1.226 |
1.233 |
1.236 |
1.672 |
1.702 |
1.743 |
1.727 |
| r (C4-N9) |
1.360 |
1.312 |
1.331 |
1.397 |
1.355 |
1.332 |
1.329 |
1.421 |
| r (N9-H12) |
1.008 |
0.900 |
1.012 |
1.015 |
1.008 |
0.960 |
1.011 |
1.014 |
| r (N9-H13) |
1.005 |
0.800 |
1.009 |
1.018 |
1.005 |
0.900 |
1.009 |
1.014 |
| a (C6-N1-C2) |
123.3 |
122.6 |
121.5 |
122.9 |
123.2 |
122.0 |
119.8 |
123.0 |
| a (C6-N1-H7) |
121.4 |
|
122.2 |
120.8 |
121.4 |
|
119.7 |
120.9 |
| a (N1-C6-H11) |
116.9 |
|
118.1 |
117.8 |
116.7 |
|
116.3 |
117.1 |
| a (N1-C6-C5) |
120.0 |
121.4 |
119.5 |
117.6 |
120.1 |
120.1 |
120.1 |
115.5 |
| a (C6-C5-H10) |
121.5 |
|
119.7 |
120.9 |
121.5 |
|
120.7 |
120.2 |
| a (C6-C5-C4) |
116.1 |
118.1 |
118.4 |
117.3 |
115.8 |
116.7 |
117.4 |
118.5 |
| a (C5-C4-N9) |
119.0 |
123.5 |
121.9 |
120.5 |
119.8 |
119.2 |
122.2 |
122.5 |
| a (C5-C4-N3) |
124.0 |
118.0 |
120.8 |
124.3 |
123.4 |
122.3 |
120.7 |
124.1 |
| a (C4-N9-H12) |
117.6 |
116.0 |
118.9 |
111.5 |
118.1 |
|
119.3 |
108.5 |
| a (C4-N9-H13) |
121.4 |
124.0 |
122.7 |
115.2 |
122.2 |
|
122.1 |
113.0 |
| a (C4-N3-C2) |
120.5 |
124.3 |
120.2 |
119.2 |
120.7 |
119.3 |
119.6 |
118.4 |
| a (N1-C2-N3) |
116.1 |
115.5 |
119.6 |
117.3 |
116.8 |
119.6 |
122.4 |
119.9 |
| a (N1-C2-O8/S8) |
118.3 |
123.4 |
116.4 |
117.2 |
118.3 |
117.6 |
120.8 |
116.0 |
| d(C2-N1-C6-H11) |
180.0 |
|
180.0 |
-168.6 |
180.0 |
|
180.0 |
172.0 |
| d(C2-N1-C6-C5) |
0.0 |
|
0.0 |
13.2 |
0.0 |
|
0.0 |
10.0 |
| d(H7-N1-C6-H11) |
0.0 |
|
0.0 |
-4.1 |
0.0 |
|
0.0 |
-23.3 |
| d(H7-N1-C6-C5) |
-180.0 |
|
180.0 |
177.7 |
180.0 |
|
180.0 |
174.7 |
| d(C6-N1-C2-N3) |
0.2 |
|
0.0 |
-11.8 |
0.0 |
|
0 |
-7.6 |
| d(C6-N1-C2-O8/S8) |
180.0 |
|
180.0 |
169.1 |
180.0 |
|
180.0 |
172.7 |
| d(H7-N1-C2-N3) |
-179.8 |
|
180.0 |
-177.1 |
-180.0 |
|
180.0 |
-173.3 |
| d(H7-N1-C2-O8/S8) |
0.0 |
|
0.0 |
3.8 |
0.0 |
|
-0.1 |
7.0 |
| d(N1-C6-C5-H10) |
179.6 |
|
180.0 |
179.1 |
180.0 |
|
180.0 |
174.3 |
| d(N1-C6-C5-C4) |
0.0 |
|
0.0 |
-4.5 |
0.0 |
|
0.0 |
-6.4 |
| d(H11-C6-C5-H10) |
-0.4 |
|
0.0 |
1.0 |
-0.1 |
|
0.0 |
13.8 |
| d(H11-C6-C5-C4) |
-180.0 |
|
180.0 |
177.4 |
-180.0 |
|
180.0 |
-167.0 |
| d(C6-C5-C4-N9) |
179.0 |
|
180.0 |
176.4 |
-180.0 |
|
180.0 |
-179.4 |
| d(C6-C5-C4-N3) |
-0.2 |
|
0.0 |
-5.5 |
-0.1 |
|
-0.1 |
1.0 |
| d(H10-C5-C4-N9) |
-0.7 |
|
0.0 |
-7.2 |
-0.2 |
|
-0.1 |
-0.1 |
| d(H10-C5-C4-N3) |
-179.8 |
|
180.0 |
171.0 |
-180.0 |
|
180.0 |
-179.8 |
| d(C5-C4-N9-H12) |
174.3 |
|
180.0 |
156.4 |
178.5 |
|
180.0 |
164.0 |
| d(C5-C4-N9-H13) |
10.6 |
|
0.0 |
26.7 |
3.0 |
|
0.1 |
41.4 |
| d(N3-C4-N9-H12) |
-6.6 |
|
0.0 |
-21.8 |
-1.8 |
|
-0.1 |
-16.4 |
| d(N3-C4-N9-H13) |
-170.3 |
|
180.0 |
-151.5 |
-177.4 |
|
180.0 |
-139.0 |
| d(C5-C4-N3-C2) |
0.4 |
|
0.0 |
7.0 |
0.1 |
|
0.1 |
1.8 |
| d(N9-C4-N3-C2) |
-178.8 |
|
180.0 |
-175.0 |
-180.0 |
|
180.0 |
-178.0 |
| d(C4-N3-C2-N1) |
-0.3 |
|
0.0 |
1.6 |
-0.1 |
|
0.0 |
-178.8 |
| d(C4-N3-C2-O8/S8) |
180.0 |
|
180.0 |
-179.5 |
180.0 |
|
180.0 |
1.5 |
*r: bond lengths (Å); a: bond angles (°); d: dihedral angle (°)
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