DPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.31Å | 1.33Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C12 | H122 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | N9 | sing | 1.47Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N9 | C9N | sing | 1.47Å | 1.45Å | |
| N9 | C8 | sing | 1.47Å | 1.48Å | |
| C9N | H9N1 | sing | 1.09Å | 1.11Å | |
| C9N | H9N2 | sing | 1.09Å | 1.11Å | |
| C9N | H9N3 | sing | 1.09Å | 1.11Å | |
| C8 | C8C | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C8C | H8C1 | sing | 1.09Å | 1.12Å | |
| C8C | H8C2 | sing | 1.09Å | 1.11Å | |
| C8C | H8C3 | sing | 1.09Å | 1.11Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | H121 | 124.9° | 120.0° |
| C11 | C12 | H122 | 117.6° | 120.0° |
| C12 | C11 | C10 | 124.9° | 120.0° |
| C12 | C11 | H11 | 117.6° | 120.0° |
| H121 | C12 | H122 | 117.5° | 120.0° |
| C10 | C11 | H11 | 117.5° | 120.0° |
| C11 | C10 | N9 | 121.5° | 109.5° |
| C11 | C10 | H101 | 107.9° | 109.5° |
| C11 | C10 | H102 | 107.9° | 109.5° |
| N9 | C10 | H101 | 107.9° | 109.4° |
| N9 | C10 | H102 | 107.9° | 109.5° |
| C10 | N9 | C9N | 118.7° | 106.7° |
| C10 | N9 | C8 | 124.1° | 106.7° |
| H101 | C10 | H102 | 102.0° | 109.5° |
| C9N | N9 | C8 | 117.3° | 106.7° |
| N9 | C9N | H9N1 | 118.7° | 109.5° |
| N9 | C9N | H9N2 | 108.9° | 109.5° |
| N9 | C9N | H9N3 | 108.9° | 109.5° |
| N9 | C8 | C8C | 113.5° | 109.5° |
| N9 | C8 | C7 | 111.4° | 109.4° |
| N9 | C8 | H8 | 108.0° | 109.5° |
| H9N1 | C9N | H9N2 | 108.9° | 109.4° |
| H9N1 | C9N | H9N3 | 108.9° | 109.5° |
| H9N2 | C9N | H9N3 | 101.1° | 109.4° |
| C8C | C8 | C7 | 107.6° | 109.5° |
| C8C | C8 | H8 | 108.1° | 109.5° |
| C8 | C8C | H8C1 | 113.5° | 109.5° |
| C8 | C8C | H8C2 | 110.7° | 109.5° |
| C8 | C8C | H8C3 | 110.7° | 109.5° |
| C7 | C8 | H8 | 108.1° | 109.5° |
| C8 | C7 | C1 | 114.4° | 109.5° |
| C8 | C7 | H7C1 | 110.4° | 109.5° |
| C8 | C7 | H7C2 | 110.4° | 109.4° |
| H8C1 | C8C | H8C2 | 110.7° | 109.4° |
| H8C1 | C8C | H8C3 | 110.8° | 109.5° |
| H8C2 | C8C | H8C3 | 99.6° | 109.4° |
| C1 | C7 | H7C1 | 110.4° | 109.5° |
| C1 | C7 | H7C2 | 110.4° | 109.4° |
| C7 | C1 | C6 | 119.7° | 120.0° |
| C7 | C1 | C2 | 120.7° | 120.0° |
| H7C1 | C7 | H7C2 | 99.8° | 109.4° |
| C6 | C1 | C2 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | H121 | H122 | 180.0° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | N9 | 178.8° | 125.0° |
| C12 | C11 | C10 | H101 | 53.6° | 5.1° |
| C12 | C11 | C10 | H102 | 55.9° | 114.9° |
| H121 | C12 | C11 | C10 | 180.0° | 0.1° |
| H121 | C12 | C11 | H11 | 0.0° | 180.0° |
| H122 | C12 | C11 | C10 | 0.0° | 180.0° |
| H122 | C12 | C11 | H11 | 180.0° | 0.1° |
| C11 | C10 | N9 | H101 | 125.3° | 120.0° |
| C11 | C10 | N9 | H102 | 125.3° | 120.0° |
| C11 | C10 | H101 | H102 | 113.5° | 120.0° |
| C11 | C10 | N9 | C9N | 0.6° | 82.2° |
| C11 | C10 | N9 | C8 | 178.9° | 164.0° |
| H11 | C11 | C10 | N9 | 1.2° | 55.1° |
| H11 | C11 | C10 | H101 | 126.4° | 175.0° |
| H11 | C11 | C10 | H102 | 124.1° | 65.0° |
| N9 | C10 | H101 | H102 | 113.5° | 120.1° |
| C10 | N9 | C9N | C8 | 179.6° | 113.8° |
| C10 | N9 | C9N | H9N1 | 180.0° | 72.2° |
| C10 | N9 | C9N | H9N2 | 54.7° | 167.8° |
| C10 | N9 | C9N | H9N3 | 54.7° | 47.8° |
| C10 | N9 | C8 | C8C | 7.6° | 43.8° |
| C10 | N9 | C8 | C7 | 129.3° | 76.2° |
| C10 | N9 | C8 | H8 | 112.2° | 163.8° |
| H101 | C10 | N9 | C9N | 125.9° | 37.8° |
| H101 | C10 | N9 | C8 | 53.7° | 76.1° |
| H102 | C10 | N9 | C9N | 124.6° | 157.8° |
| H102 | C10 | N9 | C8 | 55.8° | 44.0° |
| N9 | C9N | H9N1 | H9N2 | 125.3° | 120.0° |
| N9 | C9N | H9N1 | H9N3 | 125.3° | 120.0° |
| N9 | C9N | H9N2 | H9N3 | 114.6° | 120.0° |
| C9N | N9 | C8 | C8C | 172.8° | 70.0° |
| C9N | N9 | C8 | C7 | 51.2° | 170.0° |
| C9N | N9 | C8 | H8 | 67.4° | 50.0° |
| C8 | N9 | C9N | H9N1 | 0.4° | 174.0° |
| C8 | N9 | C9N | H9N2 | 125.7° | 54.0° |
| C8 | N9 | C9N | H9N3 | 124.9° | 66.0° |
| N9 | C8 | C8C | C7 | 123.7° | 120.0° |
| N9 | C8 | C8C | H8 | 119.8° | 120.0° |
| N9 | C8 | C7 | H8 | 118.5° | 120.0° |
| N9 | C8 | C8C | H8C1 | 180.0° | 53.5° |
| N9 | C8 | C8C | H8C2 | 54.8° | 173.5° |
| N9 | C8 | C8C | H8C3 | 54.7° | 66.5° |
| N9 | C8 | C7 | C1 | 151.5° | 65.4° |
| N9 | C8 | C7 | H7C1 | 83.2° | 54.7° |
| N9 | C8 | C7 | H7C2 | 26.2° | 174.6° |
| H9N1 | C9N | H9N2 | H9N3 | 114.6° | 120.0° |
| C8C | C8 | C7 | H8 | 116.5° | 120.0° |
| C8 | C8C | H8C1 | H8C2 | 125.2° | 120.0° |
| C8 | C8C | H8C1 | H8C3 | 125.3° | 120.1° |
| C8 | C8C | H8C2 | H8C3 | 116.6° | 120.1° |
| C8C | C8 | C7 | C1 | 83.5° | 174.6° |
| C8C | C8 | C7 | H7C1 | 41.7° | 65.3° |
| C8C | C8 | C7 | H7C2 | 151.2° | 54.6° |
| C7 | C8 | C8C | H8C1 | 56.3° | 173.5° |
| C7 | C8 | C8C | H8C2 | 178.5° | 66.6° |
| C7 | C8 | C8C | H8C3 | 69.0° | 53.4° |
| C8 | C7 | C1 | H7C1 | 125.3° | 120.1° |
| C8 | C7 | C1 | H7C2 | 125.3° | 120.0° |
| C8 | C7 | H7C1 | H7C2 | 116.2° | 119.9° |
| C8 | C7 | C1 | C6 | 112.1° | 88.7° |
| C8 | C7 | C1 | C2 | 69.2° | 91.5° |
| H8 | C8 | C8C | H8C1 | 60.2° | 66.5° |
| H8 | C8 | C8C | H8C2 | 65.0° | 53.5° |
| H8 | C8 | C8C | H8C3 | 174.5° | 173.5° |
| H8 | C8 | C7 | C1 | 33.0° | 54.6° |
| H8 | C8 | C7 | H7C1 | 158.2° | 174.7° |
| H8 | C8 | C7 | H7C2 | 92.3° | 65.4° |
| H8C1 | C8C | H8C2 | H8C3 | 116.6° | 119.9° |
| C1 | C7 | H7C1 | H7C2 | 116.2° | 120.0° |
| C7 | C1 | C6 | C2 | 178.7° | 179.8° |
| C7 | C1 | C6 | C5 | 179.2° | 180.0° |
| C7 | C1 | C6 | H6 | 0.8° | 0.0° |
| C7 | C1 | C2 | C3 | 179.9° | 179.8° |
| C7 | C1 | C2 | H2 | 0.1° | 0.2° |
| H7C1 | C7 | C1 | C6 | 13.2° | 31.4° |
| H7C1 | C7 | C1 | C2 | 165.5° | 148.5° |
| H7C2 | C7 | C1 | C6 | 122.7° | 151.3° |
| H7C2 | C7 | C1 | C2 | 56.0° | 28.5° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | H5 | 179.2° | 179.9° |
| C6 | C1 | C2 | C3 | 1.2° | 0.4° |
| C6 | C1 | C2 | H2 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | H3 | 179.3° | 179.8° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.2° | 0.1° |
| C6 | C5 | C4 | H4 | 178.8° | 179.9° |
| H6 | C6 | C5 | C4 | 179.2° | 180.0° |
| H6 | C6 | C5 | H5 | 0.7° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| H5 | C5 | C4 | C3 | 178.8° | 180.0° |
| H5 | C5 | C4 | H4 | 1.2° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| H4 | C4 | C3 | C2 | 179.5° | 179.9° |
| H4 | C4 | C3 | H3 | 0.5° | 0.1° |
| H3 | C3 | C2 | H2 | 0.7° | 0.2° |
