QI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| N4 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.42Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C11 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | O | doub | 1.21Å | 1.23Å | |
| C10 | C21 | sing | 1.51Å | 1.51Å | |
| C8 | N | sing | 1.46Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.40Å | 1.44Å | |
| N | C4 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| N2 | C5 | doub | 1.30Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.37Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C14 | C15 | 124.3° | 120.2° |
| C14 | N4 | C13 | 117.4° | 122.9° |
| N4 | C14 | H16 | 117.8° | 119.9° |
| C14 | C15 | C16 | 122.9° | 122.0° |
| C14 | C15 | C20 | 117.7° | 118.7° |
| C15 | C14 | H16 | 117.8° | 119.9° |
| C17 | C16 | C15 | 120.6° | 119.5° |
| C16 | C17 | C18 | 120.6° | 121.1° |
| C16 | C17 | H11 | 119.7° | 119.5° |
| C17 | C16 | H15 | 119.7° | 120.2° |
| C16 | C15 | C20 | 119.2° | 119.3° |
| C15 | C16 | H15 | 119.7° | 120.2° |
| N4 | C13 | C12 | 125.5° | 121.6° |
| N4 | C13 | H10 | 117.2° | 119.2° |
| C17 | C18 | C19 | 120.7° | 120.9° |
| C18 | C17 | H11 | 119.7° | 119.4° |
| C17 | C18 | H14 | 119.7° | 119.5° |
| C15 | C20 | C12 | 118.0° | 118.2° |
| C15 | C20 | C19 | 117.9° | 119.6° |
| C13 | C12 | C20 | 116.9° | 118.4° |
| C13 | C12 | N3 | 119.7° | 120.8° |
| C12 | C13 | H10 | 117.3° | 119.2° |
| C18 | C19 | C20 | 121.0° | 119.6° |
| C18 | C19 | H13 | 119.5° | 120.2° |
| C19 | C18 | H14 | 119.6° | 119.6° |
| C12 | C20 | C19 | 123.9° | 122.2° |
| C20 | C12 | N3 | 122.0° | 120.8° |
| C20 | C19 | H13 | 119.5° | 120.2° |
| C12 | N3 | C11 | 131.0° | 120.0° |
| C12 | N3 | H2 | 114.5° | 120.0° |
| N3 | C11 | C10 | 114.3° | 120.0° |
| N3 | C11 | O | 123.1° | 120.0° |
| C11 | N3 | H2 | 114.5° | 120.0° |
| C10 | C9 | C8 | 110.9° | 108.0° |
| C9 | C10 | C11 | 111.4° | 109.4° |
| C9 | C10 | C21 | 107.8° | 109.7° |
| C9 | C10 | H9 | 108.4° | 109.5° |
| C10 | C9 | H19 | 109.1° | 109.7° |
| C10 | C9 | H20 | 109.1° | 109.8° |
| C9 | C8 | N | 112.9° | 108.7° |
| C9 | C8 | H7 | 108.6° | 109.6° |
| C9 | C8 | H8 | 108.6° | 109.7° |
| C8 | C9 | H19 | 109.1° | 109.8° |
| C8 | C9 | H20 | 109.1° | 109.8° |
| C10 | C11 | O | 122.2° | 120.0° |
| C11 | C10 | C21 | 111.6° | 109.4° |
| C11 | C10 | H9 | 108.6° | 109.4° |
| C10 | C21 | C22 | 121.2° | 118.1° |
| C10 | C21 | C3 | 119.7° | 122.1° |
| C21 | C10 | H9 | 108.8° | 109.5° |
| C8 | N | C3 | 121.9° | 113.1° |
| C8 | N | C4 | 116.1° | 111.0° |
| N | C8 | H7 | 108.6° | 109.5° |
| N | C8 | H8 | 108.6° | 109.6° |
| C22 | C21 | C3 | 119.1° | 119.8° |
| C21 | C22 | C | 119.6° | 120.4° |
| C21 | C22 | H12 | 120.2° | 119.8° |
| C21 | C3 | N | 119.7° | 122.9° |
| C21 | C3 | C2 | 120.6° | 119.5° |
| C22 | C | CL | 118.9° | 120.0° |
| C22 | C | C1 | 121.6° | 119.9° |
| C | C22 | H12 | 120.2° | 119.8° |
| C3 | N | C4 | 121.8° | 111.0° |
| N | C3 | C2 | 119.6° | 117.6° |
| N | C4 | C5 | 111.5° | 109.5° |
| N | C4 | H3 | 109.0° | 109.5° |
| N | C4 | H4 | 109.0° | 109.5° |
| C3 | C2 | C1 | 119.7° | 120.4° |
| C3 | C2 | H17 | 120.2° | 119.8° |
| C4 | C5 | N2 | 123.5° | 125.7° |
| C4 | C5 | N1 | 125.2° | 125.7° |
| C5 | C4 | H3 | 108.9° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.4° |
| C5 | N2 | C7 | 107.4° | 109.3° |
| N2 | C5 | N1 | 111.2° | 108.7° |
| N2 | C7 | C6 | 106.2° | 108.0° |
| N2 | C7 | H6 | 126.9° | 126.0° |
| CL | C | C1 | 119.4° | 120.1° |
| C | C1 | C2 | 119.4° | 120.0° |
| C | C1 | H18 | 120.3° | 120.0° |
| C5 | N1 | C6 | 105.1° | 107.2° |
| C5 | N1 | H1 | 127.4° | 126.4° |
| C7 | C6 | N1 | 110.1° | 106.8° |
| C7 | C6 | H5 | 124.9° | 126.6° |
| C6 | C7 | H6 | 126.9° | 126.0° |
| C6 | N1 | H1 | 127.4° | 126.4° |
| N1 | C6 | H5 | 124.9° | 126.5° |
| C1 | C2 | H17 | 120.2° | 119.8° |
| C2 | C1 | H18 | 120.3° | 120.1° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.7° |
| H19 | C9 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C14 | C15 | H16 | 180.0° | 179.4° |
| N4 | C14 | C15 | C16 | 173.8° | 179.7° |
| N4 | C14 | C15 | C20 | 1.8° | 0.8° |
| C14 | N4 | C13 | C12 | 1.8° | 0.0° |
| C14 | N4 | C13 | H10 | 178.2° | 179.7° |
| C14 | C15 | C16 | C17 | 175.0° | 179.5° |
| C14 | C15 | C16 | C20 | 175.6° | 179.5° |
| C15 | C14 | N4 | C13 | 0.2° | 0.6° |
| C14 | C15 | C20 | C12 | 1.5° | 0.5° |
| C14 | C15 | C20 | C19 | 176.0° | 180.0° |
| C14 | C15 | C16 | H15 | 5.0° | 0.5° |
| C17 | C16 | C15 | H15 | 180.0° | 179.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.5° |
| C17 | C16 | C15 | C20 | 0.6° | 1.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.5° |
| C16 | C17 | C18 | H14 | 179.5° | 179.4° |
| C15 | C16 | C17 | C18 | 1.0° | 1.0° |
| C16 | C15 | C20 | C12 | 174.3° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C15 | C16 | C17 | H11 | 179.0° | 179.5° |
| C16 | C15 | C14 | H16 | 6.2° | 0.3° |
| N4 | C13 | C12 | H10 | 180.0° | 179.7° |
| N4 | C13 | C12 | C20 | 2.0° | 0.3° |
| N4 | C13 | C12 | N3 | 164.8° | 179.7° |
| C13 | N4 | C14 | H16 | 179.8° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H13 | 179.7° | 180.0° |
| C18 | C17 | C16 | H15 | 179.0° | 180.0° |
| C15 | C20 | C12 | C13 | 0.2° | 0.0° |
| C15 | C20 | C19 | C18 | 0.7° | 0.0° |
| C15 | C20 | C12 | C19 | 174.2° | 179.5° |
| C15 | C20 | C12 | N3 | 166.3° | 180.0° |
| C15 | C20 | C19 | H13 | 179.3° | 180.0° |
| C20 | C15 | C16 | H15 | 179.4° | 180.0° |
| C20 | C15 | C14 | H16 | 178.2° | 179.8° |
| C13 | C12 | C20 | N3 | 166.5° | 180.0° |
| C13 | C12 | C20 | C19 | 174.0° | 179.5° |
| C13 | C12 | N3 | C11 | 129.9° | 34.0° |
| C13 | C12 | N3 | H2 | 50.1° | 146.1° |
| C18 | C19 | C20 | C12 | 173.4° | 179.5° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.5° | 180.0° |
| C20 | C12 | N3 | C11 | 36.2° | 146.1° |
| C20 | C12 | N3 | H2 | 143.8° | 33.9° |
| C20 | C12 | C13 | H10 | 178.0° | 180.0° |
| C12 | C20 | C19 | H13 | 6.6° | 0.5° |
| C19 | C20 | C12 | N3 | 19.6° | 0.5° |
| C20 | C19 | C18 | H14 | 179.7° | 180.0° |
| C12 | N3 | C11 | H2 | 180.0° | 180.0° |
| C12 | N3 | C11 | C10 | 157.8° | 175.5° |
| C12 | N3 | C11 | O | 29.2° | 4.5° |
| N3 | C12 | C13 | H10 | 15.2° | 0.0° |
| N3 | C11 | C10 | C9 | 100.1° | 179.8° |
| N3 | C11 | C10 | O | 173.1° | 180.0° |
| N3 | C11 | C10 | C21 | 139.3° | 60.0° |
| N3 | C11 | C10 | H9 | 19.3° | 59.9° |
| C10 | C9 | C8 | H19 | 120.2° | 119.6° |
| C10 | C9 | C8 | H20 | 120.2° | 119.6° |
| C9 | C10 | C11 | C21 | 120.6° | 120.1° |
| C9 | C10 | C11 | H9 | 119.4° | 119.9° |
| C9 | C10 | C11 | O | 86.8° | 0.2° |
| C9 | C10 | C21 | H9 | 117.4° | 120.1° |
| C10 | C9 | C8 | N | 45.9° | 68.2° |
| C9 | C10 | C21 | C22 | 141.6° | 164.3° |
| C9 | C10 | C21 | C3 | 39.8° | 15.8° |
| C10 | C9 | C8 | H7 | 74.6° | 51.5° |
| C10 | C9 | C8 | H8 | 166.4° | 172.0° |
| C10 | C9 | H19 | H20 | 119.4° | 120.8° |
| C8 | C9 | C10 | C11 | 63.5° | 72.7° |
| C8 | C9 | C10 | C21 | 59.3° | 47.3° |
| C9 | C8 | N | H7 | 120.5° | 119.7° |
| C9 | C8 | N | H8 | 120.5° | 119.9° |
| C9 | C8 | N | C3 | 10.5° | 53.3° |
| C9 | C8 | N | C4 | 173.8° | 178.9° |
| C9 | C8 | H7 | H8 | 118.4° | 120.5° |
| C8 | C9 | C10 | H9 | 177.0° | 167.4° |
| C8 | C9 | H19 | H20 | 119.3° | 120.8° |
| C11 | C10 | C21 | H9 | 119.9° | 119.9° |
| C11 | C10 | C21 | C22 | 95.7° | 75.7° |
| C11 | C10 | C21 | C3 | 82.8° | 104.2° |
| C10 | C11 | N3 | H2 | 22.2° | 4.5° |
| C11 | C10 | C9 | H19 | 56.7° | 167.7° |
| C11 | C10 | C9 | H20 | 176.3° | 47.0° |
| O | C11 | C10 | C21 | 33.8° | 120.0° |
| O | C11 | N3 | H2 | 150.8° | 175.5° |
| O | C11 | C10 | H9 | 153.8° | 120.1° |
| C10 | C21 | C22 | C3 | 178.5° | 179.9° |
| C10 | C21 | C22 | C | 176.6° | 179.7° |
| C10 | C21 | C3 | N | 5.4° | 0.9° |
| C10 | C21 | C3 | C2 | 176.5° | 179.6° |
| C10 | C21 | C22 | H12 | 3.4° | 0.4° |
| C21 | C10 | C9 | H19 | 179.5° | 72.2° |
| C21 | C10 | C9 | H20 | 60.9° | 167.0° |
| C8 | N | C3 | C21 | 10.8° | 20.2° |
| C8 | N | C3 | C4 | 175.4° | 125.6° |
| C8 | N | C3 | C2 | 167.3° | 160.2° |
| C8 | N | C4 | C5 | 82.0° | 63.6° |
| C8 | N | C4 | H3 | 157.7° | 56.4° |
| C8 | N | C4 | H4 | 38.3° | 176.4° |
| N | C8 | H7 | H8 | 118.5° | 120.3° |
| N | C8 | C9 | H19 | 166.1° | 51.4° |
| N | C8 | C9 | H20 | 74.3° | 172.2° |
| C21 | C22 | C | H12 | 180.0° | 179.9° |
| C22 | C21 | C3 | N | 176.0° | 179.2° |
| C22 | C21 | C3 | C2 | 2.0° | 0.3° |
| C21 | C22 | C | CL | 178.8° | 179.9° |
| C21 | C22 | C | C1 | 0.4° | 0.1° |
| C22 | C21 | C10 | H9 | 24.2° | 44.2° |
| C3 | C21 | C22 | C | 1.9° | 0.2° |
| C21 | C3 | N | C2 | 178.1° | 179.6° |
| C21 | C3 | N | C4 | 164.6° | 145.8° |
| C21 | C3 | C2 | C1 | 0.7° | 0.3° |
| C3 | C21 | C10 | H9 | 157.3° | 135.9° |
| C3 | C21 | C22 | H12 | 178.1° | 179.7° |
| C21 | C3 | C2 | H17 | 179.3° | 179.7° |
| C22 | C | CL | C1 | 179.3° | 180.0° |
| C22 | C | C1 | C2 | 1.0° | 0.2° |
| C22 | C | C1 | H18 | 179.0° | 179.8° |
| C3 | N | C4 | C5 | 102.4° | 169.6° |
| N | C3 | C2 | C1 | 177.4° | 179.3° |
| C3 | N | C4 | H3 | 17.9° | 70.4° |
| C3 | N | C4 | H4 | 137.3° | 49.7° |
| C3 | N | C8 | H7 | 110.0° | 66.4° |
| C3 | N | C8 | H8 | 131.0° | 173.2° |
| N | C3 | C2 | H17 | 2.6° | 0.7° |
| C4 | N | C3 | C2 | 17.4° | 34.6° |
| N | C4 | C5 | H3 | 120.3° | 120.0° |
| N | C4 | C5 | H4 | 120.3° | 120.0° |
| N | C4 | C5 | N2 | 31.4° | 85.4° |
| N | C4 | C5 | N1 | 150.0° | 94.5° |
| N | C4 | H3 | H4 | 119.1° | 120.0° |
| C4 | N | C8 | H7 | 65.7° | 59.2° |
| C4 | N | C8 | H8 | 53.3° | 61.2° |
| C3 | C2 | C1 | C | 0.8° | 0.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | H18 | 179.2° | 180.0° |
| C4 | C5 | N2 | N1 | 178.8° | 179.9° |
| C4 | C5 | N2 | C7 | 178.7° | 179.8° |
| C4 | C5 | N1 | C6 | 178.7° | 180.0° |
| C4 | C5 | N1 | H1 | 1.3° | 0.1° |
| C5 | C4 | H3 | H4 | 119.1° | 120.0° |
| C5 | N2 | C7 | C6 | 0.0° | 0.4° |
| N2 | C5 | N1 | C6 | 0.1° | 0.1° |
| N2 | C5 | N1 | H1 | 179.9° | 179.8° |
| N2 | C5 | C4 | H3 | 88.9° | 34.6° |
| N2 | C5 | C4 | H4 | 151.7° | 154.7° |
| C5 | N2 | C7 | H6 | 180.0° | 180.0° |
| C7 | N2 | C5 | N1 | 0.1° | 0.3° |
| N2 | C7 | C6 | H6 | 180.0° | 179.6° |
| N2 | C7 | C6 | N1 | 0.0° | 0.4° |
| N2 | C7 | C6 | H5 | 180.0° | 179.6° |
| CL | C | C1 | C2 | 179.8° | 179.8° |
| CL | C | C22 | H12 | 1.2° | 0.0° |
| CL | C | C1 | H18 | 0.2° | 0.2° |
| C | C1 | C2 | H18 | 180.0° | 180.0° |
| C1 | C | C22 | H12 | 179.6° | 180.0° |
| C | C1 | C2 | H17 | 179.1° | 180.0° |
| C5 | N1 | C6 | C7 | 0.1° | 0.2° |
| C5 | N1 | C6 | H1 | 180.0° | 179.9° |
| N1 | C5 | C4 | H3 | 89.7° | 145.5° |
| N1 | C5 | C4 | H4 | 29.6° | 25.4° |
| C5 | N1 | C6 | H5 | 179.9° | 179.8° |
| C7 | C6 | N1 | H5 | 180.0° | 180.0° |
| C7 | C6 | N1 | H1 | 179.9° | 180.0° |
| N1 | C6 | C7 | H6 | 180.0° | 180.0° |
| H1 | N1 | C6 | H5 | 0.1° | 0.1° |
| H5 | C6 | C7 | H6 | 0.0° | 0.0° |
| H7 | C8 | C9 | H19 | 45.6° | 171.1° |
| H7 | C8 | C9 | H20 | 165.2° | 68.1° |
| H8 | C8 | C9 | H19 | 73.4° | 68.4° |
| H8 | C8 | C9 | H20 | 46.2° | 52.4° |
| H9 | C10 | C9 | H19 | 62.8° | 47.8° |
| H9 | C10 | C9 | H20 | 56.8° | 72.9° |
| H11 | C17 | C18 | H14 | 0.5° | 0.1° |
| H11 | C17 | C16 | H15 | 0.9° | 0.5° |
| H13 | C19 | C18 | H14 | 0.3° | 0.1° |
| H17 | C2 | C1 | H18 | 0.8° | 0.0° |
