QSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.49Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C | N | sing | 1.40Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.2° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C4 | C3 | H16 | 119.9° | 119.9° |
| C4 | C5 | N1 | 122.0° | 120.1° |
| C4 | C5 | C | 121.1° | 119.8° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.2° |
| C2 | C3 | H16 | 119.9° | 119.9° |
| C3 | C2 | H17 | 119.9° | 119.9° |
| C7 | C6 | N1 | 109.5° | 109.4° |
| C6 | C7 | N2 | 111.0° | 109.4° |
| C7 | C6 | H2 | 109.5° | 109.5° |
| C7 | C6 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.1° | 109.5° |
| C6 | C7 | H5 | 109.1° | 109.5° |
| C6 | N1 | C10 | 108.8° | 110.9° |
| C6 | N1 | C5 | 116.1° | 111.1° |
| N1 | C6 | H2 | 109.4° | 109.5° |
| N1 | C6 | H3 | 109.5° | 109.5° |
| C7 | N2 | C8 | 110.8° | 111.0° |
| C7 | N2 | C9 | 109.5° | 110.9° |
| N2 | C7 | H4 | 109.1° | 109.5° |
| N2 | C7 | H5 | 109.1° | 109.5° |
| C8 | N2 | C9 | 110.6° | 111.0° |
| N2 | C8 | H6 | 109.5° | 109.5° |
| N2 | C8 | H7 | 109.5° | 109.5° |
| N2 | C8 | H8 | 109.5° | 109.5° |
| N2 | C9 | C10 | 110.8° | 109.4° |
| N2 | C9 | H10 | 109.1° | 109.5° |
| N2 | C9 | H11 | 109.2° | 109.5° |
| C9 | C10 | N1 | 109.7° | 109.4° |
| C10 | C9 | H10 | 109.1° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C10 | N1 | C5 | 114.2° | 111.0° |
| N1 | C10 | H12 | 109.4° | 109.5° |
| N1 | C10 | H13 | 109.4° | 109.5° |
| N1 | C5 | C | 116.8° | 120.1° |
| C5 | C | C1 | 117.8° | 119.8° |
| C5 | C | N | 121.5° | 120.1° |
| C2 | C1 | C | 121.2° | 120.0° |
| C1 | C2 | H17 | 119.9° | 119.9° |
| C2 | C1 | H18 | 119.4° | 120.0° |
| C1 | C | N | 120.6° | 120.1° |
| C | C1 | H18 | 119.4° | 120.0° |
| C | N | H14 | 109.5° | 120.0° |
| C | N | H15 | 109.4° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H14 | N | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 176.6° | 180.0° |
| C3 | C4 | C5 | C | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C4 | C3 | C2 | H17 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.1° |
| C4 | C5 | N1 | C6 | 55.3° | 60.0° |
| C4 | C5 | N1 | C10 | 72.5° | 63.9° |
| C4 | C5 | N1 | C | 177.3° | 179.9° |
| C4 | C5 | C | C1 | 0.2° | 0.0° |
| C4 | C5 | C | N | 178.5° | 179.9° |
| C5 | C4 | C3 | H16 | 178.9° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C2 | C1 | H18 | 179.9° | 180.0° |
| C7 | C6 | N1 | H2 | 120.0° | 120.0° |
| C7 | C6 | N1 | H3 | 120.0° | 120.0° |
| C6 | C7 | N2 | H4 | 120.2° | 120.0° |
| C6 | C7 | N2 | H5 | 120.2° | 119.9° |
| C6 | C7 | N2 | C8 | 178.8° | 176.8° |
| C6 | C7 | N2 | C9 | 56.5° | 59.3° |
| C7 | C6 | N1 | C10 | 60.5° | 59.2° |
| C7 | C6 | N1 | C5 | 169.1° | 176.8° |
| C7 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 119.3° | 120.0° |
| N1 | C6 | C7 | N2 | 59.0° | 58.3° |
| C6 | N1 | C10 | C9 | 61.0° | 59.2° |
| C6 | N1 | C10 | C5 | 131.5° | 123.9° |
| C6 | N1 | C5 | C | 127.4° | 120.0° |
| N1 | C6 | H2 | H3 | 120.0° | 120.1° |
| N1 | C6 | C7 | H4 | 179.3° | 178.4° |
| N1 | C6 | C7 | H5 | 61.2° | 61.6° |
| C6 | N1 | C10 | H12 | 59.0° | 179.3° |
| C6 | N1 | C10 | H13 | 178.9° | 60.7° |
| C7 | N2 | C8 | C9 | 121.6° | 123.9° |
| C7 | N2 | C9 | C10 | 56.8° | 59.3° |
| N2 | C7 | C6 | H2 | 179.0° | 61.6° |
| N2 | C7 | C6 | H3 | 61.0° | 178.4° |
| N2 | C7 | H4 | H5 | 119.3° | 120.0° |
| C7 | N2 | C8 | H6 | 180.0° | 60.0° |
| C7 | N2 | C8 | H7 | 60.0° | 179.9° |
| C7 | N2 | C8 | H8 | 60.0° | 60.0° |
| C7 | N2 | C9 | H10 | 177.0° | 179.3° |
| C7 | N2 | C9 | H11 | 63.4° | 60.7° |
| C8 | N2 | C9 | C10 | 179.2° | 176.8° |
| C8 | N2 | C7 | H4 | 61.0° | 56.8° |
| C8 | N2 | C7 | H5 | 58.5° | 63.2° |
| N2 | C8 | H6 | H7 | 120.0° | 120.0° |
| N2 | C8 | H6 | H8 | 120.0° | 120.0° |
| N2 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | N2 | C9 | H10 | 60.6° | 56.8° |
| C8 | N2 | C9 | H11 | 59.0° | 63.2° |
| N2 | C9 | C10 | H10 | 120.2° | 120.0° |
| N2 | C9 | C10 | H11 | 120.2° | 119.9° |
| N2 | C9 | C10 | N1 | 59.7° | 58.3° |
| C9 | N2 | C7 | H4 | 176.8° | 179.3° |
| C9 | N2 | C7 | H5 | 63.7° | 60.7° |
| C9 | N2 | C8 | H6 | 58.4° | 63.9° |
| C9 | N2 | C8 | H7 | 178.4° | 56.2° |
| C9 | N2 | C8 | H8 | 61.6° | 176.2° |
| N2 | C9 | H10 | H11 | 119.4° | 120.1° |
| N2 | C9 | C10 | H12 | 60.3° | 178.4° |
| N2 | C9 | C10 | H13 | 179.8° | 61.6° |
| C9 | C10 | N1 | H12 | 120.1° | 120.0° |
| C9 | C10 | N1 | H13 | 120.1° | 119.9° |
| C9 | C10 | N1 | C5 | 167.5° | 176.8° |
| C10 | C9 | H10 | H11 | 119.4° | 120.0° |
| C9 | C10 | H12 | H13 | 119.9° | 120.0° |
| C10 | N1 | C5 | C | 104.8° | 116.2° |
| C10 | N1 | C6 | H2 | 179.5° | 60.7° |
| C10 | N1 | C6 | H3 | 59.5° | 179.3° |
| N1 | C10 | C9 | H10 | 179.9° | 178.3° |
| N1 | C10 | C9 | H11 | 60.5° | 61.6° |
| N1 | C10 | H12 | H13 | 119.9° | 120.0° |
| N1 | C5 | C | C1 | 177.5° | 180.0° |
| N1 | C5 | C | N | 1.1° | 0.0° |
| N1 | C5 | C4 | H1 | 3.4° | 0.2° |
| C5 | N1 | C6 | H2 | 49.1° | 63.2° |
| C5 | N1 | C6 | H3 | 70.9° | 56.8° |
| C5 | N1 | C10 | H12 | 72.4° | 56.8° |
| C5 | N1 | C10 | H13 | 47.5° | 63.2° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C5 | C | C1 | N | 178.7° | 180.0° |
| C | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C | N | H14 | 180.0° | 0.0° |
| C5 | C | N | H15 | 60.0° | 180.0° |
| C5 | C | C1 | H18 | 179.4° | 180.0° |
| C2 | C1 | C | H18 | 180.0° | 180.0° |
| C2 | C1 | C | N | 178.1° | 179.9° |
| C1 | C2 | C3 | H16 | 179.3° | 180.0° |
| C1 | C | N | H14 | 1.3° | 180.0° |
| C1 | C | N | H15 | 118.6° | 0.1° |
| C | C1 | C2 | H17 | 179.8° | 180.0° |
| C | N | H14 | H15 | 120.0° | 179.9° |
| N | C | C1 | H18 | 1.9° | 0.1° |
| H1 | C4 | C3 | H16 | 1.1° | 0.2° |
| H2 | C6 | C7 | H4 | 60.8° | 58.4° |
| H2 | C6 | C7 | H5 | 58.8° | 178.4° |
| H3 | C6 | C7 | H4 | 59.2° | 61.6° |
| H3 | C6 | C7 | H5 | 178.7° | 58.5° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H10 | C9 | C10 | H12 | 59.9° | 61.6° |
| H10 | C9 | C10 | H13 | 60.0° | 58.4° |
| H11 | C9 | C10 | H12 | 179.5° | 58.4° |
| H11 | C9 | C10 | H13 | 59.6° | 178.4° |
| H16 | C3 | C2 | H17 | 0.7° | 0.0° |
| H17 | C2 | C1 | H18 | 0.2° | 0.0° |
