IDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.54Å | |
| N1 | C7A | sing | 1.40Å | 1.49Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4A | sing | 1.51Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4A | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4A | C7A | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C7A | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C7A | 104.8° | 110.0° |
| C2 | N1 | HN1 | 113.9° | 125.0° |
| N1 | C2 | C3 | 104.4° | 105.2° |
| N1 | C2 | H21 | 114.1° | 110.3° |
| N1 | C2 | H22 | 114.1° | 110.3° |
| C7A | N1 | HN1 | 114.0° | 125.0° |
| N1 | C7A | C4A | 109.4° | 111.7° |
| N1 | C7A | C7 | 125.7° | 129.3° |
| C3 | C2 | H21 | 114.1° | 110.3° |
| C3 | C2 | H22 | 114.1° | 110.4° |
| C2 | C3 | C4A | 103.0° | 104.5° |
| C2 | C3 | H31 | 114.7° | 110.4° |
| C2 | C3 | H32 | 114.7° | 110.4° |
| H21 | C2 | H22 | 96.4° | 110.3° |
| C4A | C3 | H31 | 114.7° | 110.5° |
| C4A | C3 | H32 | 114.7° | 110.5° |
| C3 | C4A | C4 | 130.6° | 130.9° |
| C3 | C4A | C7A | 111.2° | 108.5° |
| H31 | C3 | H32 | 95.8° | 110.4° |
| C4 | C4A | C7A | 118.1° | 120.5° |
| C4A | C4 | C5 | 118.8° | 120.1° |
| C4A | C4 | H4 | 120.5° | 120.0° |
| C4A | C7A | C7 | 124.9° | 119.0° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C4 | C5 | C6 | 121.3° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.1° |
| C6 | C5 | H5 | 119.4° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.2° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C7A | 116.1° | 120.3° |
| C6 | C7 | H7 | 122.3° | 119.8° |
| C7A | C7 | H7 | 121.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C7A | HN1 | 125.2° | 180.0° |
| N1 | C2 | C3 | H21 | 125.3° | 118.9° |
| N1 | C2 | C3 | H22 | 125.3° | 118.9° |
| N1 | C2 | H21 | H22 | 120.1° | 122.1° |
| N1 | C2 | C3 | C4A | 25.3° | 0.0° |
| N1 | C2 | C3 | H31 | 100.0° | 118.8° |
| N1 | C2 | C3 | H32 | 150.5° | 118.8° |
| C2 | N1 | C7A | C4A | 16.2° | 0.0° |
| C2 | N1 | C7A | C7 | 164.9° | 180.0° |
| C7A | N1 | C2 | C3 | 25.7° | 0.0° |
| C7A | N1 | C2 | H21 | 151.0° | 119.0° |
| C7A | N1 | C2 | H22 | 99.5° | 119.0° |
| N1 | C7A | C4A | C3 | 0.2° | 0.0° |
| N1 | C7A | C4A | C4 | 179.1° | 180.0° |
| N1 | C7A | C4A | C7 | 178.9° | 180.0° |
| N1 | C7A | C7 | C6 | 179.1° | 180.0° |
| N1 | C7A | C7 | H7 | 0.9° | 0.0° |
| HN1 | N1 | C2 | C3 | 99.6° | 180.0° |
| HN1 | N1 | C2 | H21 | 25.7° | 61.0° |
| HN1 | N1 | C2 | H22 | 135.2° | 61.0° |
| HN1 | N1 | C7A | C4A | 109.0° | 180.0° |
| HN1 | N1 | C7A | C7 | 69.8° | 0.0° |
| C3 | C2 | H21 | H22 | 120.0° | 122.2° |
| C2 | C3 | C4A | H31 | 125.3° | 118.8° |
| C2 | C3 | C4A | H32 | 125.3° | 118.8° |
| C2 | C3 | H31 | H32 | 120.6° | 122.4° |
| C2 | C3 | C4A | C4 | 164.9° | 180.0° |
| C2 | C3 | C4A | C7A | 16.5° | 0.0° |
| H21 | C2 | C3 | C4A | 150.5° | 118.9° |
| H21 | C2 | C3 | H31 | 25.3° | 122.3° |
| H21 | C2 | C3 | H32 | 84.2° | 0.1° |
| H22 | C2 | C3 | C4A | 100.0° | 118.9° |
| H22 | C2 | C3 | H31 | 134.7° | 0.1° |
| H22 | C2 | C3 | H32 | 25.2° | 122.3° |
| C4A | C3 | H31 | H32 | 120.5° | 122.5° |
| C3 | C4A | C4 | C7A | 178.6° | 180.0° |
| C3 | C4A | C4 | C5 | 178.7° | 180.0° |
| C3 | C4A | C4 | H4 | 1.3° | 0.0° |
| C3 | C4A | C7A | C7 | 178.6° | 180.0° |
| H31 | C3 | C4A | C4 | 69.8° | 61.2° |
| H31 | C3 | C4A | C7A | 108.9° | 118.8° |
| H32 | C3 | C4A | C4 | 39.7° | 61.2° |
| H32 | C3 | C4A | C7A | 141.7° | 118.8° |
| C4A | C4 | C5 | H4 | 180.0° | 180.0° |
| C4A | C4 | C5 | C6 | 0.2° | 0.0° |
| C4A | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C4A | C7A | C7 | 0.2° | 0.0° |
| C7A | C4A | C4 | C5 | 0.1° | 0.0° |
| C7A | C4A | C4 | H4 | 179.9° | 180.0° |
| C4A | C7A | C7 | C6 | 0.4° | 0.0° |
| C4A | C7A | C7 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C7A | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C7A | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | C7A | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
