96B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C3 | sing | 1.55Å | 1.53Å | |
| C | C1 | sing | 1.55Å | 1.53Å | |
| C3 | N | sing | 1.48Å | 1.48Å | |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N | H1 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C | C1 | 106.4° | 101.6° |
| C | C3 | N | 107.2° | 104.8° |
| C | C3 | H3 | 110.1° | 110.4° |
| C | C3 | H4 | 110.0° | 110.4° |
| C3 | C | H5 | 110.2° | 111.0° |
| C3 | C | H6 | 110.2° | 111.0° |
| C | C1 | C2 | 102.9° | 103.0° |
| C1 | C | H5 | 110.2° | 111.0° |
| C1 | C | H6 | 110.2° | 111.0° |
| C | C1 | H7 | 111.1° | 110.7° |
| C | C1 | H8 | 111.1° | 110.7° |
| C3 | N | C2 | 105.9° | 108.6° |
| C3 | N | H1 | 110.4° | 111.0° |
| N | C3 | H3 | 110.0° | 110.4° |
| N | C3 | H4 | 110.1° | 110.5° |
| C1 | C2 | N | 106.7° | 107.3° |
| C1 | C2 | C4 | 116.7° | 109.9° |
| C2 | C1 | H7 | 111.1° | 110.7° |
| C2 | C1 | H8 | 111.1° | 110.7° |
| C1 | C2 | H9 | 105.3° | 109.9° |
| N | C2 | C4 | 116.0° | 109.9° |
| C2 | N | H1 | 110.3° | 111.0° |
| N | C2 | H9 | 105.6° | 109.9° |
| C2 | C4 | C5 | 119.8° | 120.0° |
| C2 | C4 | C9 | 120.5° | 120.0° |
| C4 | C2 | H9 | 105.6° | 110.0° |
| C5 | C4 | C9 | 119.3° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H11 | 119.9° | 120.0° |
| C4 | C9 | C8 | 120.5° | 120.0° |
| C4 | C9 | H10 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H11 | 119.8° | 120.0° |
| C5 | C6 | H12 | 119.9° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C8 | C9 | H10 | 119.8° | 120.0° |
| C9 | C8 | H14 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H12 | 119.9° | 120.0° |
| C6 | C7 | H13 | 120.0° | 120.0° |
| C8 | C7 | H13 | 120.0° | 120.0° |
| C7 | C8 | H14 | 120.1° | 120.0° |
| H3 | C3 | H4 | 109.4° | 110.3° |
| H5 | C | H6 | 109.5° | 110.9° |
| H7 | C1 | H8 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C | C1 | H5 | 119.5° | 118.1° |
| C3 | C | C1 | H6 | 119.5° | 118.1° |
| C | C3 | N | H3 | 119.7° | 118.8° |
| C | C3 | N | H4 | 119.7° | 118.9° |
| C3 | C | C1 | C2 | 21.1° | 35.7° |
| C | C3 | N | C2 | 17.7° | 24.1° |
| C | C3 | N | H1 | 137.1° | 98.2° |
| C | C3 | H3 | H4 | 121.0° | 122.3° |
| C3 | C | H5 | H6 | 121.4° | 123.9° |
| C3 | C | C1 | H7 | 97.8° | 82.7° |
| C3 | C | C1 | H8 | 140.1° | 154.0° |
| C1 | C | C3 | N | 2.6° | 37.1° |
| C | C1 | C2 | H7 | 118.9° | 118.4° |
| C | C1 | C2 | H8 | 118.9° | 118.3° |
| C | C1 | C2 | N | 32.6° | 22.3° |
| C | C1 | C2 | C4 | 164.1° | 141.7° |
| C1 | C | C3 | H3 | 122.2° | 81.8° |
| C1 | C | C3 | H4 | 117.1° | 156.0° |
| C1 | C | H5 | H6 | 121.4° | 123.9° |
| C | C1 | H7 | H8 | 123.0° | 123.2° |
| C | C1 | C2 | H9 | 79.3° | 97.1° |
| C3 | N | C2 | C1 | 31.8° | 1.0° |
| C3 | N | C2 | H1 | 119.5° | 122.3° |
| C3 | N | C2 | C4 | 163.7° | 118.4° |
| N | C3 | H3 | H4 | 121.1° | 122.4° |
| N | C3 | C | H5 | 122.1° | 155.2° |
| N | C3 | C | H6 | 116.9° | 81.0° |
| C3 | N | C2 | H9 | 79.8° | 120.4° |
| C1 | C2 | N | C4 | 131.9° | 119.4° |
| C1 | C2 | N | H9 | 111.6° | 119.4° |
| C1 | C2 | C4 | H9 | 116.5° | 121.1° |
| C1 | C2 | C4 | C5 | 35.9° | 100.7° |
| C1 | C2 | C4 | C9 | 151.0° | 79.0° |
| C1 | C2 | N | H1 | 151.2° | 121.3° |
| C2 | C1 | C | H5 | 140.6° | 153.7° |
| C2 | C1 | C | H6 | 98.5° | 82.5° |
| C2 | C1 | H7 | H8 | 123.1° | 123.3° |
| N | C2 | C4 | H9 | 116.5° | 121.1° |
| N | C2 | C4 | C5 | 162.9° | 141.5° |
| N | C2 | C4 | C9 | 23.9° | 38.8° |
| C2 | N | C3 | H3 | 102.0° | 94.7° |
| C2 | N | C3 | H4 | 137.3° | 143.0° |
| N | C2 | C1 | H7 | 86.4° | 96.1° |
| N | C2 | C1 | H8 | 151.5° | 140.6° |
| C2 | C4 | C5 | C9 | 173.3° | 179.7° |
| C2 | C4 | C5 | C6 | 176.4° | 180.0° |
| C2 | C4 | C9 | C8 | 176.4° | 180.0° |
| C4 | C2 | N | H1 | 76.9° | 119.3° |
| C4 | C2 | C1 | H7 | 45.1° | 23.3° |
| C4 | C2 | C1 | H8 | 77.0° | 99.9° |
| C2 | C4 | C9 | H10 | 3.6° | 0.1° |
| C2 | C4 | C5 | H11 | 3.6° | 0.1° |
| C4 | C5 | C6 | H11 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 3.2° | 0.4° |
| C4 | C5 | C6 | C7 | 1.6° | 0.1° |
| C5 | C4 | C2 | H9 | 80.6° | 20.4° |
| C5 | C4 | C9 | H10 | 176.8° | 179.7° |
| C4 | C5 | C6 | H12 | 178.4° | 180.0° |
| C9 | C4 | C5 | C6 | 3.2° | 0.4° |
| C4 | C9 | C8 | H10 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 1.6° | 0.1° |
| C9 | C4 | C2 | H9 | 92.5° | 160.0° |
| C9 | C4 | C5 | H11 | 176.8° | 179.7° |
| C4 | C9 | C8 | H14 | 178.4° | 180.0° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H13 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | H14 | 180.0° | 180.0° |
| C9 | C8 | C7 | H13 | 179.9° | 180.0° |
| C6 | C7 | C8 | H13 | 180.0° | 179.7° |
| C7 | C6 | C5 | H11 | 178.4° | 180.0° |
| C6 | C7 | C8 | H14 | 179.9° | 179.7° |
| C7 | C8 | C9 | H10 | 178.4° | 180.0° |
| C8 | C7 | C6 | H12 | 180.0° | 179.7° |
| H1 | N | C3 | H3 | 17.4° | 143.0° |
| H1 | N | C3 | H4 | 103.2° | 20.7° |
| H1 | N | C2 | H9 | 39.6° | 1.9° |
| H3 | C3 | C | H5 | 118.3° | 36.3° |
| H3 | C3 | C | H6 | 2.7° | 160.1° |
| H4 | C3 | C | H5 | 2.4° | 85.9° |
| H4 | C3 | C | H6 | 123.4° | 37.9° |
| H5 | C | C1 | H7 | 21.7° | 35.4° |
| H5 | C | C1 | H8 | 100.4° | 87.9° |
| H6 | C | C1 | H7 | 142.6° | 159.2° |
| H6 | C | C1 | H8 | 20.5° | 35.9° |
| H7 | C1 | C2 | H9 | 161.8° | 144.5° |
| H8 | C1 | C2 | H9 | 39.7° | 21.2° |
| H10 | C9 | C8 | H14 | 1.6° | 0.1° |
| H11 | C5 | C6 | H12 | 1.6° | 0.1° |
| H12 | C6 | C7 | H13 | 0.1° | 0.0° |
| H13 | C7 | C8 | H14 | 0.1° | 0.0° |
