8TA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.36Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.39Å | |
| C12 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.46Å | |
| N4 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C7 | 109.0° | 109.0° |
| N2 | N3 | C8 | 109.5° | 108.3° |
| N2 | N3 | H1 | 125.3° | 125.8° |
| N2 | C7 | C6 | 108.5° | 108.2° |
| N2 | C7 | H3 | 125.8° | 125.9° |
| N3 | C8 | C6 | 106.3° | 107.3° |
| N3 | C8 | N4 | 123.2° | 126.3° |
| C8 | N3 | H1 | 125.3° | 125.9° |
| C7 | C6 | C8 | 106.7° | 107.3° |
| C7 | C6 | C4 | 123.1° | 126.3° |
| C6 | C7 | H3 | 125.7° | 125.9° |
| C6 | C8 | N4 | 130.4° | 126.4° |
| C8 | C6 | C4 | 130.2° | 126.4° |
| C8 | N4 | C12 | 124.8° | 125.6° |
| C8 | N4 | C9 | 128.5° | 125.7° |
| N4 | C12 | C11 | 109.0° | 108.2° |
| C12 | N4 | C9 | 106.7° | 108.7° |
| N4 | C12 | H10 | 125.5° | 126.0° |
| C12 | C11 | C10 | 107.7° | 107.5° |
| C12 | C11 | H9 | 126.2° | 126.3° |
| C11 | C12 | H10 | 125.5° | 125.9° |
| C6 | C4 | C5 | 119.1° | 119.8° |
| C6 | C4 | N1 | 121.5° | 119.7° |
| N4 | C9 | C10 | 109.5° | 108.2° |
| N4 | C9 | H8 | 125.2° | 125.9° |
| C11 | C10 | C9 | 107.1° | 107.5° |
| C11 | C10 | H4 | 126.4° | 126.2° |
| C10 | C11 | H9 | 126.2° | 126.3° |
| C9 | C10 | H4 | 126.5° | 126.2° |
| C10 | C9 | H8 | 125.3° | 125.9° |
| C4 | C5 | C1 | 119.2° | 119.1° |
| C5 | C4 | N1 | 119.3° | 120.5° |
| C4 | C5 | H2 | 120.4° | 120.4° |
| C5 | C1 | C2 | 119.9° | 118.5° |
| C1 | C5 | H2 | 120.4° | 120.5° |
| C5 | C1 | H5 | 120.1° | 120.8° |
| C4 | N1 | C3 | 121.9° | 121.6° |
| C1 | C2 | C3 | 119.7° | 119.4° |
| C2 | C1 | H5 | 120.1° | 120.7° |
| C1 | C2 | H6 | 120.2° | 120.3° |
| N1 | C3 | C2 | 120.0° | 120.9° |
| N1 | C3 | H7 | 120.0° | 119.5° |
| C3 | C2 | H6 | 120.2° | 120.2° |
| C2 | C3 | H7 | 120.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C8 | H1 | 180.0° | 179.8° |
| N3 | N2 | C7 | C6 | 0.2° | 0.3° |
| N2 | N3 | C8 | C6 | 0.6° | 0.2° |
| N2 | N3 | C8 | N4 | 178.5° | 179.7° |
| N3 | N2 | C7 | H3 | 179.8° | 179.7° |
| C7 | N2 | N3 | C8 | 0.5° | 0.0° |
| N2 | C7 | C6 | H3 | 180.0° | 180.0° |
| N2 | C7 | C6 | C8 | 0.2° | 0.4° |
| N2 | C7 | C6 | C4 | 179.1° | 180.0° |
| C7 | N2 | N3 | H1 | 179.5° | 179.8° |
| N3 | C8 | C6 | C7 | 0.5° | 0.4° |
| N3 | C8 | C6 | N4 | 177.7° | 180.0° |
| N3 | C8 | N4 | C12 | 10.6° | 134.8° |
| N3 | C8 | C6 | C4 | 179.3° | 180.0° |
| N3 | C8 | N4 | C9 | 167.2° | 45.0° |
| C7 | C6 | C8 | C4 | 178.9° | 179.6° |
| C7 | C6 | C8 | N4 | 178.2° | 179.6° |
| C7 | C6 | C4 | C5 | 22.9° | 0.1° |
| C7 | C6 | C4 | N1 | 156.4° | 180.0° |
| C6 | C8 | N4 | C12 | 172.0° | 45.2° |
| C6 | C8 | N4 | C9 | 10.2° | 135.0° |
| C8 | C6 | C4 | C5 | 158.4° | 179.5° |
| C8 | C6 | C4 | N1 | 22.3° | 0.4° |
| C6 | C8 | N3 | H1 | 179.4° | 180.0° |
| C8 | C6 | C7 | H3 | 179.8° | 179.6° |
| C8 | N4 | C12 | C9 | 178.2° | 179.8° |
| C8 | N4 | C12 | C11 | 179.2° | 179.8° |
| N4 | C8 | C6 | C4 | 2.9° | 0.0° |
| C8 | N4 | C9 | C10 | 179.0° | 180.0° |
| N4 | C8 | N3 | H1 | 1.5° | 0.0° |
| C8 | N4 | C9 | H8 | 1.0° | 0.1° |
| C8 | N4 | C12 | H10 | 0.9° | 0.2° |
| N4 | C12 | C11 | H10 | 180.0° | 180.0° |
| N4 | C12 | C11 | C10 | 0.7° | 0.2° |
| C12 | N4 | C9 | C10 | 0.9° | 0.2° |
| C12 | N4 | C9 | H8 | 179.1° | 179.9° |
| N4 | C12 | C11 | H9 | 179.3° | 179.9° |
| C11 | C12 | N4 | C9 | 1.0° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H4 | 179.8° | 180.0° |
| C6 | C4 | C5 | N1 | 179.3° | 179.9° |
| C6 | C4 | C5 | C1 | 179.7° | 179.9° |
| C6 | C4 | N1 | C3 | 179.7° | 180.0° |
| C6 | C4 | C5 | H2 | 0.3° | 0.0° |
| C4 | C6 | C7 | H3 | 0.8° | 0.0° |
| N4 | C9 | C10 | C11 | 0.4° | 0.3° |
| N4 | C9 | C10 | H8 | 180.0° | 179.9° |
| N4 | C9 | C10 | H4 | 179.6° | 180.0° |
| C9 | N4 | C12 | H10 | 179.1° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | H8 | 179.6° | 179.8° |
| C10 | C11 | C12 | H10 | 179.3° | 179.8° |
| C9 | C10 | C11 | H9 | 179.8° | 179.7° |
| C4 | C5 | C1 | H2 | 180.0° | 180.0° |
| C4 | C5 | C1 | C2 | 1.1° | 0.0° |
| C5 | C4 | N1 | C3 | 0.4° | 0.0° |
| C4 | C5 | C1 | H5 | 178.9° | 180.0° |
| C1 | C5 | C4 | N1 | 1.0° | 0.0° |
| C5 | C1 | C2 | H5 | 180.0° | 179.9° |
| C5 | C1 | C2 | C3 | 0.6° | 0.0° |
| C5 | C1 | C2 | H6 | 179.3° | 180.0° |
| C4 | N1 | C3 | C2 | 0.0° | 0.0° |
| N1 | C4 | C5 | H2 | 179.0° | 179.9° |
| C4 | N1 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C2 | C1 | C5 | H2 | 178.9° | 180.0° |
| C1 | C2 | C3 | H7 | 179.9° | 179.9° |
| N1 | C3 | C2 | H7 | 180.0° | 180.0° |
| N1 | C3 | C2 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H5 | 179.4° | 180.0° |
| H2 | C5 | C1 | H5 | 1.1° | 0.1° |
| H4 | C10 | C9 | H8 | 0.4° | 0.1° |
| H4 | C10 | C11 | H9 | 0.2° | 0.0° |
| H5 | C1 | C2 | H6 | 0.7° | 0.0° |
| H6 | C2 | C3 | H7 | 0.1° | 0.0° |
| H9 | C11 | C12 | H10 | 0.7° | 0.2° |
