OTR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.09Å | 1.08Å | |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.09Å | 1.08Å | |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | O4 | sing | 1.36Å | 1.36Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.09Å | 1.08Å | |
C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | H6 | sing | 1.09Å | 1.08Å | |
C1 | C7 | sing | 1.49Å | 1.53Å | |
C7 | C8 | sing | 1.54Å | 1.53Å | |
C7 | O7 | sing | 1.43Å | 1.43Å | |
C7 | H7 | sing | 1.10Å | 1.10Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C8 | N8 | sing | 1.45Å | 1.47Å | |
C8 | H81 | sing | 1.10Å | 1.10Å | |
C8 | H82 | sing | 1.10Å | 1.10Å | |
N8 | HN81 | sing | 1.00Å | 1.00Å | |
N8 | HN82 | sing | 1.00Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 120.2° | 120.0° |
C3 | C2 | H2 | 119.9° | 119.5° |
C2 | C3 | C4 | 119.9° | 120.0° |
C2 | C3 | H3 | 120.1° | 119.6° |
C1 | C2 | H2 | 119.9° | 120.6° |
C2 | C1 | C6 | 119.7° | 120.0° |
C2 | C1 | C7 | 118.1° | 120.0° |
C4 | C3 | H3 | 120.1° | 120.3° |
C3 | C4 | C5 | 120.2° | 120.0° |
C3 | C4 | O4 | 119.5° | 120.0° |
C5 | C4 | O4 | 120.3° | 120.0° |
C4 | C5 | C6 | 119.8° | 120.0° |
C4 | C5 | H5 | 120.1° | 120.3° |
C4 | O4 | HO4 | 109.5° | 110.3° |
C6 | C5 | H5 | 120.1° | 119.7° |
C5 | C6 | C1 | 120.2° | 120.0° |
C5 | C6 | H6 | 119.9° | 119.5° |
C1 | C6 | H6 | 119.9° | 120.5° |
C6 | C1 | C7 | 122.2° | 120.0° |
C1 | C7 | C8 | 112.6° | 112.5° |
C1 | C7 | O7 | 109.0° | 109.2° |
C1 | C7 | H7 | 107.5° | 110.7° |
C8 | C7 | O7 | 109.2° | 109.0° |
C8 | C7 | H7 | 107.4° | 109.3° |
C7 | C8 | N8 | 109.0° | 110.5° |
C7 | C8 | H81 | 109.6° | 110.4° |
C7 | C8 | H82 | 109.7° | 110.9° |
O7 | C7 | H7 | 111.1° | 105.9° |
C7 | O7 | HO7 | 109.5° | 106.0° |
N8 | C8 | H81 | 109.6° | 108.5° |
N8 | C8 | H82 | 109.7° | 108.4° |
C8 | N8 | HN81 | 109.5° | 118.8° |
C8 | N8 | HN82 | 109.5° | 118.8° |
H81 | C8 | H82 | 109.1° | 108.0° |
HN81 | N8 | HN82 | 109.5° | 121.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C2 | C3 | C4 | O4 | 178.7° | 179.9° |
C3 | C2 | C1 | C6 | 0.2° | 0.0° |
C3 | C2 | C1 | C7 | 178.8° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C2 | C1 | C6 | C5 | 0.2° | 0.0° |
C2 | C1 | C6 | C7 | 179.0° | 180.0° |
C2 | C1 | C6 | H6 | 179.9° | 179.9° |
C2 | C1 | C7 | C8 | 170.5° | 57.4° |
C2 | C1 | C7 | O7 | 68.1° | 63.8° |
C2 | C1 | C7 | H7 | 52.4° | 180.0° |
H2 | C2 | C3 | C4 | 179.9° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
H2 | C2 | C1 | C6 | 179.7° | 180.0° |
H2 | C2 | C1 | C7 | 1.2° | 0.0° |
C3 | C4 | C5 | O4 | 178.8° | 179.9° |
C3 | C4 | O4 | HO4 | 150.6° | 167.7° |
C3 | C4 | C5 | C6 | 0.3° | 0.0° |
C3 | C4 | C5 | H5 | 179.7° | 180.0° |
H3 | C3 | C4 | C5 | 179.8° | 179.9° |
H3 | C3 | C4 | O4 | 1.4° | 0.0° |
C5 | C4 | O4 | HO4 | 30.5° | 12.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.1° | 0.0° |
C4 | C5 | C6 | H6 | 179.9° | 179.9° |
O4 | C4 | C5 | C6 | 178.6° | 179.9° |
O4 | C4 | C5 | H5 | 1.4° | 0.1° |
C5 | C6 | C1 | H6 | 180.0° | 180.0° |
C5 | C6 | C1 | C7 | 178.9° | 180.0° |
H5 | C5 | C6 | C1 | 179.9° | 180.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
C6 | C1 | C7 | C8 | 10.4° | 122.6° |
C6 | C1 | C7 | O7 | 110.9° | 116.2° |
C6 | C1 | C7 | H7 | 128.5° | 0.0° |
H6 | C6 | C1 | C7 | 1.1° | 0.1° |
C1 | C7 | C8 | O7 | 121.3° | 121.2° |
C1 | C7 | C8 | H7 | 118.2° | 123.4° |
C1 | C7 | O7 | H7 | 118.4° | 119.2° |
C1 | C7 | O7 | HO7 | 74.8° | 152.7° |
C1 | C7 | C8 | N8 | 178.7° | 180.0° |
C1 | C7 | C8 | H81 | 61.3° | 60.0° |
C1 | C7 | C8 | H82 | 58.5° | 59.7° |
C8 | C7 | O7 | H7 | 118.2° | 117.5° |
C8 | C7 | O7 | HO7 | 161.8° | 84.1° |
C7 | C8 | N8 | H81 | 120.0° | 121.1° |
C7 | C8 | N8 | H82 | 120.2° | 121.8° |
C7 | C8 | H81 | H82 | 120.2° | 121.4° |
C7 | C8 | N8 | HN81 | 22.5° | 147.5° |
C7 | C8 | N8 | HN82 | 142.5° | 45.8° |
O7 | C7 | C8 | N8 | 60.1° | 58.7° |
O7 | C7 | C8 | H81 | 59.9° | 178.8° |
O7 | C7 | C8 | H82 | 179.8° | 61.6° |
H7 | C7 | O7 | HO7 | 43.6° | 33.4° |
H7 | C7 | C8 | N8 | 60.5° | 56.6° |
H7 | C7 | C8 | H81 | 179.5° | 63.4° |
H7 | C7 | C8 | H82 | 59.7° | 177.0° |
N8 | C8 | H81 | H82 | 120.2° | 117.4° |
C8 | N8 | HN81 | HN82 | 120.0° | 166.3° |
H81 | C8 | N8 | HN81 | 97.5° | 26.4° |
H81 | C8 | N8 | HN82 | 22.5° | 167.0° |
H82 | C8 | N8 | HN81 | 142.7° | 90.7° |
H82 | C8 | N8 | HN82 | 97.3° | 76.0° |