VES
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N5 | C4 | sing | 1.47Å | 1.47Å | |
N5 | C1 | sing | 1.48Å | 1.47Å | |
C4 | C3 | sing | 1.54Å | 1.52Å | |
C3 | C2 | sing | 1.55Å | 1.54Å | |
C2 | C1 | sing | 1.55Å | 1.53Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
C2 | H21C | sing | 1.09Å | 1.10Å | |
C2 | H22C | sing | 1.09Å | 1.10Å | |
N5 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N5 | C1 | 115.4° | 108.5° |
N5 | C4 | C3 | 102.8° | 107.3° |
N5 | C4 | H41C | 111.1° | 109.9° |
N5 | C4 | H42C | 111.1° | 109.9° |
C4 | N5 | H2 | 108.0° | 111.0° |
N5 | C1 | C2 | 98.7° | 104.8° |
N5 | C1 | H11C | 112.1° | 110.4° |
N5 | C1 | H12C | 112.1° | 110.4° |
C1 | N5 | H2 | 108.0° | 111.0° |
C4 | C3 | C2 | 103.1° | 103.0° |
C3 | C4 | H41C | 111.1° | 109.9° |
C3 | C4 | H42C | 111.1° | 109.9° |
C4 | C3 | H31C | 111.0° | 110.7° |
C4 | C3 | H32C | 111.0° | 110.7° |
C3 | C2 | C1 | 105.3° | 101.6° |
C2 | C3 | H31C | 111.1° | 110.7° |
C2 | C3 | H32C | 111.1° | 110.7° |
C3 | C2 | H21C | 110.5° | 111.0° |
C3 | C2 | H22C | 110.5° | 111.0° |
C2 | C1 | H11C | 112.1° | 110.4° |
C2 | C1 | H12C | 112.1° | 110.4° |
C1 | C2 | H21C | 110.5° | 111.0° |
C1 | C2 | H22C | 110.5° | 111.0° |
H41C | C4 | H42C | 109.5° | 110.0° |
H11C | C1 | H12C | 109.5° | 110.4° |
H31C | C3 | H32C | 109.5° | 110.8° |
H21C | C2 | H22C | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | N5 | C1 | H2 | 120.9° | 122.2° |
N5 | C4 | C3 | H41C | 118.9° | 119.4° |
N5 | C4 | C3 | H42C | 118.9° | 119.4° |
N5 | C4 | C3 | C2 | 24.8° | 22.3° |
C4 | N5 | C1 | C2 | 20.0° | 24.1° |
N5 | C4 | H41C | H42C | 123.1° | 121.0° |
C4 | N5 | C1 | H11C | 98.2° | 94.8° |
C4 | N5 | C1 | H12C | 138.2° | 142.9° |
N5 | C4 | C3 | H31C | 143.8° | 140.7° |
N5 | C4 | C3 | H32C | 94.1° | 96.1° |
C1 | N5 | C4 | C3 | 3.0° | 1.0° |
N5 | C1 | C2 | C3 | 34.8° | 37.1° |
N5 | C1 | C2 | H11C | 118.2° | 118.9° |
N5 | C1 | C2 | H12C | 118.2° | 118.8° |
C1 | N5 | C4 | H41C | 115.9° | 120.4° |
C1 | N5 | C4 | H42C | 122.0° | 118.4° |
N5 | C1 | H11C | H12C | 125.0° | 122.3° |
N5 | C1 | C2 | H21C | 84.6° | 81.0° |
N5 | C1 | C2 | H22C | 154.1° | 155.2° |
C4 | C3 | C2 | H31C | 119.0° | 118.4° |
C4 | C3 | C2 | H32C | 119.0° | 118.4° |
C4 | C3 | C2 | C1 | 38.5° | 35.6° |
C3 | C4 | H41C | H42C | 123.1° | 121.1° |
C4 | C3 | H31C | H32C | 123.0° | 123.2° |
C4 | C3 | C2 | H21C | 80.8° | 82.4° |
C4 | C3 | C2 | H22C | 157.9° | 153.7° |
C3 | C4 | N5 | H2 | 117.8° | 123.2° |
C3 | C2 | C1 | H21C | 119.3° | 118.1° |
C3 | C2 | C1 | H22C | 119.3° | 118.2° |
C2 | C3 | C4 | H41C | 94.1° | 97.2° |
C2 | C3 | C4 | H42C | 143.7° | 141.7° |
C3 | C2 | C1 | H11C | 83.5° | 81.8° |
C3 | C2 | C1 | H12C | 153.0° | 155.9° |
C2 | C3 | H31C | H32C | 123.0° | 123.1° |
C3 | C2 | H21C | H22C | 121.9° | 123.9° |
C2 | C1 | H11C | H12C | 125.0° | 122.3° |
C1 | C2 | C3 | H31C | 157.5° | 154.0° |
C1 | C2 | C3 | H32C | 80.4° | 82.8° |
C1 | C2 | H21C | H22C | 121.9° | 123.8° |
C2 | C1 | N5 | H2 | 140.9° | 146.3° |
H41C | C4 | C3 | H31C | 24.9° | 21.2° |
H41C | C4 | C3 | H32C | 147.0° | 144.5° |
H41C | C4 | N5 | H2 | 123.3° | 117.4° |
H42C | C4 | C3 | H31C | 97.3° | 99.9° |
H42C | C4 | C3 | H32C | 24.8° | 23.3° |
H42C | C4 | N5 | H2 | 1.1° | 3.8° |
H11C | C1 | C2 | H21C | 157.2° | 160.1° |
H11C | C1 | C2 | H22C | 35.9° | 36.3° |
H11C | C1 | N5 | H2 | 22.7° | 27.4° |
H12C | C1 | C2 | H21C | 33.7° | 37.8° |
H12C | C1 | C2 | H22C | 87.7° | 86.0° |
H12C | C1 | N5 | H2 | 100.9° | 94.9° |
H31C | C3 | C2 | H21C | 38.2° | 36.0° |
H31C | C3 | C2 | H22C | 83.2° | 87.8° |
H32C | C3 | C2 | H21C | 160.2° | 159.2° |
H32C | C3 | C2 | H22C | 38.9° | 35.4° |