855
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | N7 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.47Å | Aromatic |
| C8 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N24 | sing | 1.32Å | 1.36Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C18 | doub | 1.42Å | 1.41Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | N5 | sing | 1.39Å | 1.47Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C18 | C23 | sing | 1.42Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | N24 | doub | 1.34Å | 1.36Å | Aromatic |
| N5 | C10 | sing | 1.38Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N5 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 119.6° |
| C1 | C2 | N7 | 117.2° | 119.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | N7 | 122.0° | 120.9° |
| C2 | C3 | C4 | 118.6° | 119.3° |
| C2 | C3 | H3 | 120.7° | 120.3° |
| C2 | N7 | C6 | 119.8° | 121.6° |
| C3 | C4 | C5 | 120.1° | 118.5° |
| C4 | C3 | H3 | 120.7° | 120.4° |
| C3 | C4 | H4 | 120.0° | 120.7° |
| C4 | C5 | C6 | 118.4° | 119.0° |
| C5 | C4 | H4 | 119.9° | 120.8° |
| C4 | C5 | H5 | 120.8° | 120.5° |
| C5 | C6 | N7 | 121.2° | 120.6° |
| C5 | C6 | C8 | 122.7° | 119.7° |
| C6 | C5 | H5 | 120.8° | 120.5° |
| N7 | C6 | C8 | 116.1° | 119.7° |
| C6 | C8 | N9 | 116.7° | 118.6° |
| C6 | C8 | N24 | 119.7° | 118.6° |
| N9 | C8 | N24 | 123.6° | 122.7° |
| C8 | N9 | C10 | 119.6° | 121.4° |
| C8 | N24 | C23 | 117.4° | 120.4° |
| N9 | C10 | C18 | 122.2° | 118.3° |
| N9 | C10 | N5 | 116.6° | 120.8° |
| C10 | C18 | C19 | 126.6° | 122.0° |
| C10 | C18 | C23 | 114.2° | 118.3° |
| C18 | C10 | N5 | 121.2° | 120.8° |
| C17 | C12 | C13 | 118.4° | 118.3° |
| C17 | C12 | N5 | 120.8° | 120.9° |
| C12 | C17 | C16 | 118.9° | 119.1° |
| C12 | C17 | H17 | 120.5° | 120.5° |
| C13 | C12 | N5 | 120.8° | 120.9° |
| C12 | C13 | C14 | 118.8° | 119.1° |
| C12 | C13 | H13 | 120.6° | 120.5° |
| C12 | N5 | C10 | 132.9° | 120.0° |
| C12 | N5 | H141 | 113.5° | 120.0° |
| C17 | C16 | N15 | 123.3° | 120.8° |
| C16 | C17 | H17 | 120.5° | 120.4° |
| C17 | C16 | H16 | 118.3° | 119.6° |
| C16 | N15 | C14 | 117.6° | 121.9° |
| N15 | C16 | H16 | 118.3° | 119.6° |
| N15 | C14 | C13 | 122.9° | 120.8° |
| N15 | C14 | H14 | 118.6° | 119.5° |
| C13 | C14 | H14 | 118.6° | 119.6° |
| C14 | C13 | H13 | 120.6° | 120.4° |
| C19 | C18 | C23 | 119.3° | 119.7° |
| C18 | C19 | C20 | 120.7° | 119.5° |
| C18 | C19 | H19 | 119.7° | 120.2° |
| C18 | C23 | C22 | 118.8° | 119.3° |
| C18 | C23 | N24 | 123.0° | 118.8° |
| C19 | C20 | C21 | 119.6° | 120.9° |
| C20 | C19 | H19 | 119.6° | 120.2° |
| C19 | C20 | H20 | 120.2° | 119.6° |
| C20 | C21 | C22 | 120.1° | 121.0° |
| C21 | C20 | H20 | 120.2° | 119.5° |
| C20 | C21 | H21 | 120.0° | 119.5° |
| C21 | C22 | C23 | 121.5° | 119.6° |
| C22 | C21 | H21 | 120.0° | 119.5° |
| C21 | C22 | H22 | 119.2° | 120.2° |
| C22 | C23 | N24 | 118.2° | 121.9° |
| C23 | C22 | H22 | 119.2° | 120.2° |
| C10 | N5 | H141 | 113.6° | 120.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | N7 | C6 | 179.6° | 179.7° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | N7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C1 | H1 | 144.2° | 90.0° |
| C3 | C2 | C1 | H1A | 95.8° | 150.0° |
| C3 | C2 | C1 | H1B | 24.2° | 30.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| N7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | N7 | C6 | C5 | 0.1° | 0.5° |
| C2 | N7 | C6 | C8 | 178.7° | 179.7° |
| N7 | C2 | C1 | H1 | 36.3° | 90.2° |
| N7 | C2 | C1 | H1A | 83.6° | 29.7° |
| N7 | C2 | C1 | H1B | 156.3° | 149.7° |
| N7 | C2 | C3 | H3 | 179.7° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 0.2° | 0.3° |
| C4 | C5 | C6 | C8 | 178.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| C5 | C6 | N7 | C8 | 178.7° | 179.8° |
| C5 | C6 | C8 | N9 | 32.2° | 180.0° |
| C5 | C6 | C8 | N24 | 148.8° | 0.2° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| N7 | C6 | C8 | N9 | 146.4° | 0.3° |
| N7 | C6 | C8 | N24 | 32.6° | 180.0° |
| N7 | C6 | C5 | H5 | 179.8° | 179.7° |
| C6 | C8 | N9 | N24 | 178.9° | 179.7° |
| C6 | C8 | N9 | C10 | 178.5° | 180.0° |
| C6 | C8 | N24 | C23 | 178.6° | 179.8° |
| C8 | C6 | C5 | H5 | 1.2° | 0.0° |
| C8 | N9 | C10 | C18 | 0.2° | 0.1° |
| N9 | C8 | N24 | C23 | 0.3° | 0.5° |
| C8 | N9 | C10 | N5 | 180.0° | 180.0° |
| N24 | C8 | N9 | C10 | 0.4° | 0.3° |
| C8 | N24 | C23 | C18 | 0.0° | 0.5° |
| C8 | N24 | C23 | C22 | 180.0° | 179.7° |
| N9 | C10 | C18 | N5 | 179.7° | 179.9° |
| N9 | C10 | N5 | C12 | 26.6° | 5.6° |
| N9 | C10 | C18 | C19 | 179.7° | 180.0° |
| N9 | C10 | C18 | C23 | 0.0° | 0.1° |
| N9 | C10 | N5 | H141 | 153.4° | 174.3° |
| C18 | C10 | N5 | C12 | 153.6° | 174.3° |
| C10 | C18 | C19 | C23 | 179.7° | 180.0° |
| C10 | C18 | C19 | C20 | 179.9° | 180.0° |
| C10 | C18 | C23 | C22 | 179.8° | 180.0° |
| C10 | C18 | C23 | N24 | 0.2° | 0.3° |
| C10 | C18 | C19 | H19 | 0.1° | 0.0° |
| C18 | C10 | N5 | H141 | 26.4° | 5.8° |
| C17 | C12 | C13 | N5 | 180.0° | 179.7° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | N15 | 0.1° | 0.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | N5 | C10 | 172.0° | 31.4° |
| C17 | C12 | C13 | H13 | 179.9° | 180.0° |
| C17 | C12 | N5 | H141 | 8.0° | 148.7° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.0° |
| C12 | C13 | C14 | N15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | N5 | C10 | 8.0° | 148.9° |
| C13 | C12 | C17 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | N5 | H141 | 172.1° | 31.0° |
| N5 | C12 | C17 | C16 | 180.0° | 179.7° |
| N5 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | N5 | C10 | H141 | 180.0° | 179.9° |
| N5 | C12 | C17 | H17 | 0.0° | 0.3° |
| N5 | C12 | C13 | H13 | 0.1° | 0.3° |
| C17 | C16 | N15 | H16 | 180.0° | 179.9° |
| C17 | C16 | N15 | C14 | 0.2° | 0.1° |
| C16 | N15 | C14 | C13 | 0.1° | 0.1° |
| N15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | N15 | C14 | H14 | 179.9° | 180.0° |
| N15 | C14 | C13 | H14 | 180.0° | 179.9° |
| N15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | N15 | C16 | H16 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C19 | C18 | C23 | C22 | 0.4° | 0.0° |
| C19 | C18 | C23 | N24 | 179.6° | 179.8° |
| C19 | C18 | C10 | N5 | 0.5° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C23 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.0° |
| C18 | C23 | C22 | N24 | 180.0° | 179.8° |
| C23 | C18 | C10 | N5 | 179.7° | 180.0° |
| C23 | C18 | C19 | H19 | 179.6° | 180.0° |
| C18 | C23 | C22 | H22 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 179.8° | 179.7° |
| C22 | C21 | C20 | H20 | 179.7° | 179.9° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| N24 | C23 | C22 | H22 | 0.2° | 0.2° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.0° |
| H14 | C14 | C13 | H13 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
