01Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | doub | 1.31Å | 1.33Å | |
N | H | sing | 0.97Å | 1.00Å | |
C | N1 | sing | 1.38Å | 1.33Å | |
C | C1 | sing | 1.47Å | 1.49Å | |
N1 | H11A | sing | 0.97Å | 1.00Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
C1 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
C1 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
N2 | C2 | sing | 1.47Å | 1.49Å | |
N2 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C2 | H23 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C6 | N3 | sing | 1.47Å | 1.47Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
N3 | HN3 | sing | 1.01Å | 1.00Å | |
N3 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | N | H | 112.0° | 120.0° |
N | C | N1 | 120.4° | 120.0° |
N | C | C1 | 120.1° | 120.0° |
N1 | C | C1 | 119.5° | 120.0° |
C | N1 | H11A | 120.0° | 120.0° |
C | N1 | H12 | 120.0° | 120.0° |
C | C1 | N2 | 127.4° | 126.1° |
C | C1 | C3 | 125.7° | 126.1° |
H11A | N1 | H12 | 120.0° | 120.0° |
N2 | C1 | C3 | 106.9° | 107.8° |
C1 | N2 | C2 | 125.9° | 125.7° |
C1 | N2 | C5 | 108.4° | 108.6° |
C1 | C3 | C4 | 107.8° | 107.3° |
C1 | C3 | H3 | 126.1° | 126.3° |
C2 | N2 | C5 | 125.7° | 125.7° |
N2 | C2 | H21 | 109.5° | 109.5° |
N2 | C2 | H22 | 109.5° | 109.5° |
N2 | C2 | H23 | 109.4° | 109.5° |
N2 | C5 | C4 | 108.8° | 108.6° |
N2 | C5 | C6 | 126.2° | 125.7° |
H21 | C2 | H22 | 109.4° | 109.4° |
H21 | C2 | H23 | 109.5° | 109.5° |
H22 | C2 | H23 | 109.5° | 109.4° |
C4 | C3 | H3 | 126.1° | 126.4° |
C3 | C4 | C5 | 108.0° | 107.7° |
C3 | C4 | H4 | 126.0° | 126.1° |
C5 | C4 | H4 | 126.0° | 126.2° |
C4 | C5 | C6 | 125.0° | 125.7° |
C5 | C6 | N3 | 108.5° | 109.4° |
C5 | C6 | H61 | 109.8° | 109.5° |
C5 | C6 | H62 | 109.8° | 109.5° |
N3 | C6 | H61 | 109.8° | 109.4° |
N3 | C6 | H62 | 109.8° | 109.5° |
C6 | N3 | HN3 | 109.5° | 111.0° |
C6 | N3 | H2 | 109.4° | 110.9° |
H61 | C6 | H62 | 109.2° | 109.4° |
HN3 | N3 | H2 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | N1 | C1 | 179.7° | 180.0° |
N | C | N1 | H11A | 179.7° | 12.2° |
N | C | N1 | H12 | 0.3° | 167.7° |
N | C | C1 | N2 | 44.4° | 178.7° |
N | C | C1 | C3 | 135.4° | 1.7° |
H | N | C | N1 | 179.7° | 179.9° |
H | N | C | C1 | 0.0° | 0.1° |
C | N1 | H11A | H12 | 180.0° | 179.9° |
N1 | C | C1 | N2 | 135.9° | 1.3° |
N1 | C | C1 | C3 | 44.3° | 178.3° |
C1 | C | N1 | H11A | 0.0° | 167.8° |
C1 | C | N1 | H12 | 180.0° | 12.3° |
C | C1 | N2 | C3 | 179.9° | 179.7° |
C | C1 | N2 | C2 | 0.3° | 0.0° |
C | C1 | N2 | C5 | 179.9° | 180.0° |
C | C1 | C3 | C4 | 179.8° | 180.0° |
C | C1 | C3 | H3 | 0.2° | 0.0° |
C1 | N2 | C2 | C5 | 179.8° | 180.0° |
C1 | N2 | C2 | H21 | 180.0° | 83.3° |
C1 | N2 | C2 | H22 | 60.0° | 156.7° |
C1 | N2 | C2 | H23 | 60.0° | 36.7° |
N2 | C1 | C3 | C4 | 0.0° | 0.3° |
N2 | C1 | C3 | H3 | 180.0° | 179.7° |
C1 | N2 | C5 | C4 | 0.1° | 0.2° |
C1 | N2 | C5 | C6 | 179.9° | 180.0° |
C3 | C1 | N2 | C2 | 179.9° | 179.7° |
C3 | C1 | N2 | C5 | 0.0° | 0.3° |
C1 | C3 | C4 | H3 | 180.0° | 180.0° |
C1 | C3 | C4 | C5 | 0.1° | 0.2° |
C1 | C3 | C4 | H4 | 179.9° | 180.0° |
N2 | C2 | H21 | H22 | 120.0° | 120.1° |
N2 | C2 | H21 | H23 | 120.0° | 120.0° |
N2 | C2 | H22 | H23 | 120.0° | 120.0° |
C2 | N2 | C5 | C4 | 179.9° | 179.8° |
C2 | N2 | C5 | C6 | 0.1° | 0.0° |
C5 | N2 | C2 | H21 | 0.2° | 96.7° |
C5 | N2 | C2 | H22 | 120.2° | 23.3° |
C5 | N2 | C2 | H23 | 119.8° | 143.3° |
N2 | C5 | C4 | C3 | 0.1° | 0.0° |
N2 | C5 | C4 | C6 | 180.0° | 179.8° |
N2 | C5 | C4 | H4 | 179.9° | 179.8° |
N2 | C5 | C6 | N3 | 81.5° | 85.0° |
N2 | C5 | C6 | H61 | 158.5° | 34.9° |
N2 | C5 | C6 | H62 | 38.5° | 154.9° |
H21 | C2 | H22 | H23 | 120.0° | 120.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 179.9° | 179.8° |
H3 | C3 | C4 | C5 | 179.9° | 179.9° |
H3 | C3 | C4 | H4 | 0.1° | 0.0° |
C4 | C5 | C6 | N3 | 98.5° | 95.2° |
C4 | C5 | C6 | H61 | 21.5° | 144.8° |
C4 | C5 | C6 | H62 | 141.5° | 24.8° |
H4 | C4 | C5 | C6 | 0.1° | 0.0° |
C5 | C6 | N3 | H61 | 120.0° | 120.0° |
C5 | C6 | N3 | H62 | 120.0° | 120.1° |
C5 | C6 | H61 | H62 | 120.4° | 120.1° |
C5 | C6 | N3 | HN3 | 180.0° | 180.0° |
C5 | C6 | N3 | H2 | 60.0° | 56.1° |
N3 | C6 | H61 | H62 | 120.4° | 120.0° |
C6 | N3 | HN3 | H2 | 120.0° | 123.9° |
H61 | C6 | N3 | HN3 | 60.0° | 60.0° |
H61 | C6 | N3 | H2 | 180.0° | 176.1° |
H62 | C6 | N3 | HN3 | 60.0° | 59.9° |
H62 | C6 | N3 | H2 | 60.0° | 64.0° |