7H7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C2 | sing | 1.47Å | 1.47Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.31Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.36Å | |
| C2 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N4 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N2 | N1 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.53Å | 1.55Å | |
| N3 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | N5 | sing | 1.47Å | 1.48Å | |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| N5 | C14 | sing | 1.47Å | 1.48Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.3° | 120.6° |
| C8 | C9 | C10 | 120.4° | 120.7° |
| C8 | C9 | H20 | 119.8° | 119.6° |
| C9 | C8 | H21 | 119.9° | 119.7° |
| C8 | C7 | C6 | 120.2° | 119.6° |
| C7 | C8 | H21 | 119.9° | 119.7° |
| C8 | C7 | H22 | 119.9° | 120.2° |
| C9 | C10 | C11 | 120.1° | 119.6° |
| C9 | C10 | H19 | 120.0° | 120.1° |
| C10 | C9 | H20 | 119.8° | 119.7° |
| C7 | C6 | C11 | 119.6° | 119.8° |
| C7 | C6 | C5 | 122.3° | 122.0° |
| C6 | C7 | H22 | 119.9° | 120.2° |
| C10 | C11 | C6 | 119.5° | 119.6° |
| C10 | C11 | C2 | 121.7° | 121.7° |
| C11 | C10 | H19 | 119.9° | 120.2° |
| C11 | C6 | C5 | 118.0° | 118.1° |
| C6 | C11 | C2 | 118.6° | 118.7° |
| C6 | C5 | N4 | 133.1° | 133.8° |
| C6 | C5 | N2 | 117.4° | 119.0° |
| C11 | C2 | N | 114.9° | 119.8° |
| C11 | C2 | N1 | 124.4° | 120.3° |
| N4 | C5 | N2 | 109.2° | 107.2° |
| C5 | N4 | N3 | 107.8° | 109.2° |
| C5 | N2 | N1 | 126.5° | 121.3° |
| C5 | N2 | C3 | 105.7° | 105.7° |
| N | C2 | N1 | 120.6° | 119.9° |
| C2 | N | C1 | 123.3° | 120.0° |
| C2 | N | H18 | 105.9° | 120.1° |
| C2 | N1 | N2 | 115.1° | 122.6° |
| N | C1 | C | 108.8° | 109.5° |
| N | C1 | C12 | 111.5° | 109.5° |
| N | C1 | H14 | 108.7° | 109.5° |
| C1 | N | H18 | 105.9° | 119.9° |
| N4 | N3 | C3 | 107.9° | 110.2° |
| C | C1 | C12 | 112.3° | 109.5° |
| C | C1 | H14 | 107.9° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| N1 | N2 | C3 | 127.7° | 132.9° |
| N2 | C3 | N3 | 109.4° | 107.6° |
| N2 | C3 | C4 | 124.3° | 126.2° |
| C1 | C12 | N5 | 115.4° | 109.5° |
| C1 | C12 | C15 | 109.4° | 109.5° |
| C1 | C12 | H8 | 106.0° | 109.5° |
| C12 | C1 | H14 | 107.5° | 109.5° |
| N3 | C3 | C4 | 126.1° | 126.2° |
| N5 | C12 | C15 | 112.2° | 109.4° |
| C12 | N5 | C14 | 115.1° | 111.0° |
| C12 | N5 | C13 | 118.5° | 111.0° |
| N5 | C12 | H8 | 106.8° | 109.5° |
| C12 | C15 | C16 | 120.0° | 120.0° |
| C12 | C15 | C20 | 121.2° | 120.0° |
| C15 | C12 | H8 | 106.3° | 109.5° |
| C14 | N5 | C13 | 110.0° | 111.0° |
| N5 | C14 | H1 | 109.5° | 109.5° |
| N5 | C14 | H2 | 109.5° | 109.5° |
| N5 | C14 | H3 | 109.4° | 109.5° |
| N5 | C13 | H5 | 109.5° | 109.4° |
| N5 | C13 | H6 | 109.5° | 109.5° |
| N5 | C13 | H7 | 109.5° | 109.5° |
| C3 | C4 | H23 | 109.5° | 109.5° |
| C3 | C4 | H24 | 109.5° | 109.5° |
| C3 | C4 | H25 | 109.5° | 109.5° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | C20 | 118.5° | 120.0° |
| C15 | C16 | H13 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H12 | 119.8° | 120.0° |
| C17 | C16 | H13 | 119.6° | 119.9° |
| C15 | C20 | C19 | 120.6° | 120.0° |
| C15 | C20 | H9 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.2° | 119.9° |
| C18 | C17 | H12 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H9 | 119.7° | 120.0° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C18 | C19 | H10 | 119.9° | 120.0° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H23 | C4 | H24 | 109.5° | 109.5° |
| H23 | C4 | H25 | 109.5° | 109.5° |
| H24 | C4 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H21 | 180.0° | 180.0° |
| C8 | C9 | C10 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C8 | C9 | C10 | H19 | 179.0° | 179.9° |
| C9 | C8 | C7 | H22 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.1° |
| C8 | C7 | C6 | H22 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 1.9° | 0.1° |
| C8 | C7 | C6 | C5 | 173.9° | 180.0° |
| C7 | C8 | C9 | H20 | 179.0° | 180.0° |
| C9 | C10 | C11 | H19 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.4° | 0.0° |
| C9 | C10 | C11 | C2 | 174.6° | 180.0° |
| C10 | C9 | C8 | H21 | 179.1° | 180.0° |
| C7 | C6 | C11 | C10 | 1.8° | 0.0° |
| C7 | C6 | C11 | C5 | 176.0° | 179.9° |
| C7 | C6 | C11 | C2 | 176.2° | 179.9° |
| C7 | C6 | C5 | N4 | 2.2° | 0.1° |
| C7 | C6 | C5 | N2 | 174.7° | 179.9° |
| C6 | C7 | C8 | H21 | 179.5° | 180.0° |
| C10 | C11 | C6 | C2 | 174.4° | 180.0° |
| C10 | C11 | C6 | C5 | 174.1° | 179.9° |
| C10 | C11 | C2 | N | 9.7° | 0.0° |
| C10 | C11 | C2 | N1 | 174.0° | 179.8° |
| C11 | C10 | C9 | H20 | 179.0° | 180.0° |
| C11 | C6 | C5 | N4 | 173.6° | 180.0° |
| C11 | C6 | C5 | N2 | 1.1° | 0.0° |
| C6 | C11 | C2 | N | 176.0° | 180.0° |
| C6 | C11 | C2 | N1 | 0.3° | 0.2° |
| C6 | C11 | C10 | H19 | 179.6° | 180.0° |
| C11 | C6 | C7 | H22 | 178.1° | 180.0° |
| C5 | C6 | C11 | C2 | 0.3° | 0.0° |
| C6 | C5 | N4 | N2 | 172.9° | 180.0° |
| C6 | C5 | N4 | N3 | 173.5° | 180.0° |
| C6 | C5 | N2 | N1 | 2.8° | 0.2° |
| C6 | C5 | N2 | C3 | 174.3° | 180.0° |
| C5 | C6 | C7 | H22 | 6.1° | 0.1° |
| C11 | C2 | N | N1 | 176.4° | 179.8° |
| C11 | C2 | N | C1 | 170.5° | 179.8° |
| C11 | C2 | N1 | N2 | 1.1° | 0.5° |
| C11 | C2 | N | H18 | 48.6° | 0.2° |
| C2 | C11 | C10 | H19 | 5.4° | 0.0° |
| N4 | C5 | N2 | N1 | 177.0° | 179.8° |
| N4 | C5 | N2 | C3 | 0.1° | 0.0° |
| C5 | N4 | N3 | C3 | 0.7° | 0.0° |
| C5 | N2 | N1 | C2 | 2.7° | 0.5° |
| N2 | C5 | N4 | N3 | 0.5° | 0.0° |
| C5 | N2 | N1 | C3 | 176.5° | 179.7° |
| C5 | N2 | C3 | N3 | 0.3° | 0.0° |
| C5 | N2 | C3 | C4 | 176.8° | 180.0° |
| C2 | N | C1 | H18 | 121.9° | 180.0° |
| C2 | N | C1 | C | 108.5° | 89.4° |
| N | C2 | N1 | N2 | 177.2° | 179.7° |
| C2 | N | C1 | C12 | 127.1° | 150.6° |
| C2 | N | C1 | H14 | 8.7° | 30.6° |
| N1 | C2 | N | C1 | 13.0° | 0.0° |
| C2 | N1 | N2 | C3 | 173.8° | 179.8° |
| N1 | C2 | N | H18 | 134.9° | 180.0° |
| N | C1 | C | C12 | 124.0° | 120.0° |
| N | C1 | C | H14 | 117.7° | 120.0° |
| N | C1 | C12 | H14 | 119.0° | 120.0° |
| N | C1 | C12 | N5 | 57.4° | 60.5° |
| N | C1 | C12 | C15 | 174.9° | 179.5° |
| N | C1 | C12 | H8 | 60.7° | 59.5° |
| N | C1 | C | H15 | 180.0° | 59.9° |
| N | C1 | C | H16 | 60.0° | 60.0° |
| N | C1 | C | H17 | 60.0° | 180.0° |
| N4 | N3 | C3 | N2 | 0.7° | 0.0° |
| N4 | N3 | C3 | C4 | 177.1° | 180.0° |
| C | C1 | C12 | H14 | 118.5° | 120.0° |
| C | C1 | C12 | N5 | 179.8° | 179.5° |
| C | C1 | C12 | C15 | 52.5° | 59.5° |
| C | C1 | C12 | H8 | 61.8° | 60.5° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H17 | 120.0° | 120.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C | C1 | N | H18 | 13.4° | 90.6° |
| N1 | N2 | C3 | N3 | 177.4° | 179.7° |
| N1 | N2 | C3 | C4 | 6.1° | 0.2° |
| N2 | C3 | N3 | C4 | 176.4° | 180.0° |
| N2 | C3 | C4 | H23 | 175.9° | 90.0° |
| N2 | C3 | C4 | H24 | 64.1° | 150.0° |
| N2 | C3 | C4 | H25 | 55.9° | 30.0° |
| C1 | C12 | N5 | C15 | 126.3° | 120.0° |
| C1 | C12 | N5 | H8 | 117.6° | 120.0° |
| C1 | C12 | C15 | H8 | 114.1° | 120.0° |
| C1 | C12 | N5 | C14 | 178.4° | 91.8° |
| C1 | C12 | N5 | C13 | 48.4° | 32.2° |
| C1 | C12 | C15 | C16 | 126.3° | 94.5° |
| C1 | C12 | C15 | C20 | 59.7° | 85.8° |
| C12 | C1 | C | H15 | 56.0° | 179.9° |
| C12 | C1 | C | H16 | 176.0° | 60.0° |
| C12 | C1 | C | H17 | 64.0° | 60.0° |
| C12 | C1 | N | H18 | 111.0° | 29.4° |
| N3 | C3 | C4 | H23 | 0.0° | 90.0° |
| N3 | C3 | C4 | H24 | 120.0° | 30.0° |
| N3 | C3 | C4 | H25 | 120.0° | 149.9° |
| N5 | C12 | C15 | H8 | 116.4° | 120.0° |
| C12 | N5 | C14 | C13 | 137.0° | 124.0° |
| N5 | C12 | C15 | C16 | 104.2° | 25.5° |
| N5 | C12 | C15 | C20 | 69.8° | 154.2° |
| C12 | N5 | C14 | H1 | 180.0° | 177.0° |
| C12 | N5 | C14 | H2 | 60.0° | 56.9° |
| C12 | N5 | C14 | H3 | 60.0° | 63.0° |
| C12 | N5 | C13 | H5 | 180.0° | 72.3° |
| C12 | N5 | C13 | H6 | 60.0° | 47.7° |
| C12 | N5 | C13 | H7 | 60.0° | 167.7° |
| N5 | C12 | C1 | H14 | 61.7° | 59.5° |
| C15 | C12 | N5 | C14 | 55.3° | 148.2° |
| C15 | C12 | N5 | C13 | 77.9° | 87.8° |
| C12 | C15 | C16 | C20 | 174.1° | 179.7° |
| C12 | C15 | C16 | C17 | 173.3° | 179.7° |
| C12 | C15 | C20 | C19 | 172.7° | 180.0° |
| C12 | C15 | C20 | H9 | 7.3° | 0.1° |
| C12 | C15 | C16 | H13 | 6.7° | 0.1° |
| C15 | C12 | C1 | H14 | 66.0° | 60.4° |
| N5 | C14 | H1 | H2 | 120.0° | 120.0° |
| N5 | C14 | H1 | H3 | 120.0° | 120.0° |
| N5 | C14 | H2 | H3 | 120.0° | 119.9° |
| C14 | N5 | C13 | H5 | 44.6° | 51.7° |
| C14 | N5 | C13 | H6 | 164.6° | 171.7° |
| C14 | N5 | C13 | H7 | 75.4° | 68.3° |
| C14 | N5 | C12 | H8 | 60.8° | 28.2° |
| C13 | N5 | C14 | H1 | 42.9° | 59.0° |
| C13 | N5 | C14 | H2 | 77.0° | 179.1° |
| C13 | N5 | C14 | H3 | 163.0° | 61.0° |
| N5 | C13 | H5 | H6 | 120.0° | 120.0° |
| N5 | C13 | H5 | H7 | 120.0° | 120.0° |
| N5 | C13 | H6 | H7 | 120.0° | 120.0° |
| C13 | N5 | C12 | H8 | 166.0° | 152.2° |
| C3 | C4 | H23 | H24 | 120.0° | 120.0° |
| C3 | C4 | H23 | H25 | 120.0° | 120.0° |
| C3 | C4 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.5° |
| C16 | C15 | C20 | C19 | 1.4° | 0.3° |
| C16 | C15 | C12 | H8 | 12.2° | 145.5° |
| C16 | C15 | C20 | H9 | 178.6° | 179.8° |
| C15 | C16 | C17 | H12 | 179.7° | 179.7° |
| C17 | C16 | C15 | C20 | 0.8° | 0.5° |
| C16 | C17 | C18 | H12 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H11 | 179.7° | 179.8° |
| C15 | C20 | C19 | H9 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 1.4° | 0.1° |
| C20 | C15 | C12 | H8 | 173.8° | 34.3° |
| C15 | C20 | C19 | H10 | 178.6° | 180.0° |
| C20 | C15 | C16 | H13 | 179.2° | 179.7° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.2° | 180.0° |
| C18 | C17 | C16 | H13 | 179.7° | 179.7° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | H11 | 179.1° | 180.0° |
| C18 | C19 | C20 | H9 | 178.6° | 180.0° |
| C19 | C18 | C17 | H12 | 179.7° | 180.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H8 | C12 | C1 | H14 | 179.7° | 179.5° |
| H9 | C20 | C19 | H10 | 1.4° | 0.1° |
| H10 | C19 | C18 | H11 | 0.8° | 0.0° |
| H11 | C18 | C17 | H12 | 0.3° | 0.0° |
| H12 | C17 | C16 | H13 | 0.3° | 0.1° |
| H14 | C1 | C | H15 | 62.3° | 60.1° |
| H14 | C1 | C | H16 | 57.7° | 180.0° |
| H14 | C1 | C | H17 | 177.7° | 60.0° |
| H14 | C1 | N | H18 | 130.6° | 149.5° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H19 | C10 | C9 | H20 | 1.0° | 0.0° |
| H20 | C9 | C8 | H21 | 0.9° | 0.0° |
| H21 | C8 | C7 | H22 | 0.5° | 0.0° |
| H23 | C4 | H24 | H25 | 120.0° | 119.9° |
