3MB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O3 | sing | 1.36Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O3 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C | sing | 1.48Å | 1.51Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 122.4° | 120.0° |
| O3 | C3 | C4 | 118.6° | 120.0° |
| C3 | O3 | C7 | 121.7° | 106.8° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C2 | C1 | 120.4° | 119.8° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.2° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| O3 | C7 | H71 | 121.7° | 109.4° |
| O3 | C7 | H72 | 107.9° | 109.4° |
| O3 | C7 | H73 | 107.9° | 109.5° |
| H71 | C7 | H72 | 107.8° | 109.4° |
| H71 | C7 | H73 | 107.8° | 109.4° |
| H72 | C7 | H73 | 102.0° | 109.6° |
| C1 | C2 | H2 | 119.9° | 120.2° |
| C2 | C1 | C | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C | C1 | C6 | 120.3° | 120.0° |
| C1 | C | O | 119.7° | 120.0° |
| C1 | C | N | 119.9° | 120.1° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| O | C | N | 120.4° | 119.9° |
| C | N | HN1 | 120.5° | 120.1° |
| C | N | HN2 | 119.9° | 119.9° |
| HN1 | N | HN2 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C5 | C4 | H4 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | C4 | 179.8° | 179.8° |
| C3 | O3 | C7 | H71 | 179.9° | 180.0° |
| C3 | O3 | C7 | H72 | 54.7° | 60.1° |
| C3 | O3 | C7 | H73 | 54.8° | 60.1° |
| O3 | C3 | C2 | C1 | 179.8° | 179.8° |
| O3 | C3 | C2 | H2 | 0.2° | 0.2° |
| O3 | C3 | C4 | C5 | 179.8° | 180.0° |
| O3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C2 | C3 | O3 | C7 | 15.2° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C3 | C2 | C1 | C | 179.8° | 179.8° |
| C3 | C2 | C1 | C6 | 0.0° | 0.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | H4 | 179.6° | 179.8° |
| C4 | C3 | O3 | C7 | 164.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.4° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| O3 | C7 | H71 | H72 | 125.3° | 119.9° |
| O3 | C7 | H71 | H73 | 125.2° | 120.0° |
| O3 | C7 | H72 | H73 | 113.5° | 120.1° |
| H71 | C7 | H72 | H73 | 113.3° | 120.0° |
| C2 | C1 | C | C6 | 179.8° | 179.8° |
| C2 | C1 | C | O | 176.7° | 0.2° |
| C2 | C1 | C | N | 3.6° | 179.8° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| H2 | C2 | C1 | C | 0.2° | 0.2° |
| H2 | C2 | C1 | C6 | 180.0° | 180.0° |
| C1 | C | O | N | 179.7° | 179.9° |
| C1 | C | N | HN1 | 0.3° | 180.0° |
| C1 | C | N | HN2 | 179.9° | 0.0° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C | O | 3.1° | 179.9° |
| C6 | C1 | C | N | 176.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| O | C | N | HN1 | 180.0° | 0.1° |
| O | C | N | HN2 | 0.3° | 179.9° |
| C | N | HN1 | HN2 | 179.6° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| H6 | C6 | C5 | C4 | 179.6° | 180.0° |
| H6 | C6 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C4 | H4 | 0.0° | 0.0° |
