QC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C1 | N4 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C15 | sing | 1.48Å | 1.52Å | |
| C3 | N1 | sing | 1.35Å | 1.42Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| N1 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.47Å | 1.43Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.36Å | 1.41Å | Aromatic |
| N4 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.33Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 109.6° | 108.0° |
| C2 | C1 | N4 | 130.8° | 126.0° |
| C1 | C2 | C3 | 106.6° | 107.5° |
| C1 | C2 | C15 | 128.9° | 126.3° |
| N3 | C1 | N4 | 119.6° | 126.0° |
| C1 | N3 | N1 | 106.9° | 108.5° |
| C1 | N4 | C10 | 126.5° | 125.6° |
| C1 | N4 | C11 | 123.5° | 125.6° |
| C3 | C2 | C15 | 124.4° | 126.2° |
| C2 | C3 | N1 | 106.3° | 107.7° |
| C2 | C3 | H3 | 126.9° | 126.1° |
| C2 | C15 | C14 | 119.6° | 120.1° |
| C2 | C15 | C16 | 119.4° | 120.1° |
| C3 | N1 | C4 | 126.3° | 125.8° |
| C3 | N1 | N3 | 110.6° | 108.3° |
| N1 | C3 | H3 | 126.8° | 126.2° |
| C4 | N1 | N3 | 123.1° | 125.9° |
| N1 | C4 | C5 | 105.4° | 109.4° |
| N1 | C4 | H41C | 110.5° | 109.5° |
| N1 | C4 | H42C | 110.5° | 109.5° |
| C4 | C5 | N2 | 111.9° | 109.5° |
| C5 | C4 | H41C | 110.5° | 109.5° |
| C5 | C4 | H42C | 110.5° | 109.4° |
| C4 | C5 | H51C | 108.9° | 109.5° |
| C4 | C5 | H52C | 108.9° | 109.4° |
| C5 | N2 | C6 | 110.7° | 111.0° |
| C5 | N2 | C7 | 109.3° | 111.0° |
| N2 | C5 | H51C | 108.9° | 109.5° |
| N2 | C5 | H52C | 108.9° | 109.5° |
| C6 | N2 | C7 | 109.1° | 111.0° |
| N2 | C6 | H61C | 109.5° | 109.5° |
| N2 | C6 | H62C | 109.5° | 109.5° |
| N2 | C6 | H63C | 109.5° | 109.5° |
| N2 | C7 | H71C | 109.5° | 109.5° |
| N2 | C7 | H72C | 109.5° | 109.5° |
| N2 | C7 | H73C | 109.4° | 109.5° |
| C9 | C8 | C11 | 108.3° | 107.4° |
| C8 | C9 | C10 | 109.4° | 107.5° |
| C9 | C8 | H8 | 125.8° | 126.3° |
| C8 | C9 | H9 | 125.3° | 126.2° |
| C8 | C11 | N4 | 106.6° | 108.2° |
| C11 | C8 | H8 | 125.9° | 126.3° |
| C8 | C11 | H11 | 126.7° | 125.9° |
| C9 | C10 | N4 | 105.9° | 108.2° |
| C10 | C9 | H9 | 125.3° | 126.3° |
| C9 | C10 | H10 | 127.1° | 125.9° |
| C10 | N4 | C11 | 109.8° | 108.7° |
| N4 | C10 | H10 | 127.1° | 125.9° |
| N4 | C11 | H11 | 126.7° | 125.9° |
| C13 | C12 | C17 | 120.8° | 120.2° |
| C13 | C12 | F | 119.1° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| C17 | C12 | F | 120.1° | 119.9° |
| C12 | C17 | C16 | 119.8° | 120.1° |
| C12 | C17 | H17 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.5° | 119.9° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.9° | 119.8° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.3° | 119.9° |
| C15 | C16 | H16 | 120.3° | 120.1° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C17 | C16 | H16 | 120.4° | 120.1° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.4° | 109.4° |
| H71C | C7 | H73C | 109.5° | 109.4° |
| H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | N4 | 179.0° | 179.7° |
| C1 | C2 | C3 | C15 | 177.7° | 180.0° |
| C1 | C2 | C3 | N1 | 1.6° | 0.0° |
| C2 | C1 | N3 | N1 | 0.3° | 0.0° |
| C2 | C1 | N4 | C10 | 58.3° | 145.0° |
| C2 | C1 | N4 | C11 | 125.5° | 35.0° |
| C1 | C2 | C15 | C14 | 146.4° | 130.0° |
| C1 | C2 | C15 | C16 | 36.4° | 50.0° |
| C1 | C2 | C3 | H3 | 178.4° | 179.9° |
| N3 | C1 | C2 | C3 | 1.2° | 0.1° |
| N3 | C1 | C2 | C15 | 178.8° | 180.0° |
| C1 | N3 | N1 | C3 | 0.7° | 0.0° |
| C1 | N3 | N1 | C4 | 178.4° | 179.9° |
| N3 | C1 | N4 | C10 | 120.4° | 35.4° |
| N3 | C1 | N4 | C11 | 55.8° | 144.7° |
| N4 | C1 | C2 | C3 | 180.0° | 179.7° |
| N4 | C1 | C2 | C15 | 2.4° | 0.3° |
| N4 | C1 | N3 | N1 | 179.3° | 179.7° |
| C1 | N4 | C11 | C8 | 177.8° | 180.0° |
| C1 | N4 | C10 | C9 | 177.7° | 180.0° |
| C1 | N4 | C10 | C11 | 176.7° | 180.0° |
| C1 | N4 | C11 | H11 | 2.2° | 0.0° |
| C1 | N4 | C10 | H10 | 2.3° | 0.1° |
| C2 | C3 | N1 | H3 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 179.1° | 180.0° |
| C2 | C3 | N1 | N3 | 1.5° | 0.0° |
| C3 | C2 | C15 | C14 | 36.4° | 50.0° |
| C3 | C2 | C15 | C16 | 140.8° | 130.0° |
| C15 | C2 | C3 | N1 | 179.3° | 180.0° |
| C2 | C15 | C14 | C13 | 178.4° | 180.0° |
| C2 | C15 | C14 | C16 | 177.2° | 180.0° |
| C2 | C15 | C16 | C17 | 178.2° | 180.0° |
| C15 | C2 | C3 | H3 | 0.6° | 0.0° |
| C2 | C15 | C14 | H14 | 1.6° | 0.0° |
| C2 | C15 | C16 | H16 | 1.8° | 0.1° |
| C3 | N1 | C4 | N3 | 177.3° | 180.0° |
| C3 | N1 | C4 | C5 | 101.0° | 125.0° |
| C3 | N1 | C4 | H41C | 18.4° | 115.0° |
| C3 | N1 | C4 | H42C | 139.7° | 5.1° |
| N1 | C4 | C5 | H41C | 119.4° | 120.0° |
| N1 | C4 | C5 | H42C | 119.3° | 120.0° |
| N1 | C4 | C5 | N2 | 174.5° | 180.0° |
| C4 | N1 | C3 | H3 | 0.9° | 0.0° |
| N1 | C4 | H41C | H42C | 121.9° | 120.1° |
| N1 | C4 | C5 | H51C | 65.1° | 60.0° |
| N1 | C4 | C5 | H52C | 54.1° | 60.0° |
| N3 | N1 | C4 | C5 | 76.3° | 55.0° |
| N3 | N1 | C3 | H3 | 178.5° | 180.0° |
| N3 | N1 | C4 | H41C | 164.3° | 64.9° |
| N3 | N1 | C4 | H42C | 43.0° | 174.9° |
| C4 | C5 | N2 | H51C | 120.4° | 120.0° |
| C4 | C5 | N2 | H52C | 120.4° | 120.0° |
| C4 | C5 | N2 | C6 | 68.0° | 170.0° |
| C4 | C5 | N2 | C7 | 171.9° | 66.0° |
| C5 | C4 | H41C | H42C | 121.9° | 120.0° |
| C4 | C5 | H51C | H52C | 118.9° | 120.0° |
| C5 | N2 | C6 | C7 | 120.2° | 124.0° |
| N2 | C5 | C4 | H41C | 55.2° | 60.0° |
| N2 | C5 | C4 | H42C | 66.1° | 60.0° |
| N2 | C5 | H51C | H52C | 118.9° | 120.0° |
| C5 | N2 | C6 | H61C | 180.0° | 60.0° |
| C5 | N2 | C6 | H62C | 60.0° | 180.0° |
| C5 | N2 | C6 | H63C | 60.0° | 60.0° |
| C5 | N2 | C7 | H71C | 180.0° | 60.0° |
| C5 | N2 | C7 | H72C | 60.0° | 180.0° |
| C5 | N2 | C7 | H73C | 60.0° | 60.0° |
| C6 | N2 | C5 | H51C | 171.6° | 50.0° |
| C6 | N2 | C5 | H52C | 52.4° | 70.0° |
| N2 | C6 | H61C | H62C | 120.0° | 120.0° |
| N2 | C6 | H61C | H63C | 120.0° | 120.0° |
| N2 | C6 | H62C | H63C | 120.0° | 120.0° |
| C6 | N2 | C7 | H71C | 58.9° | 176.0° |
| C6 | N2 | C7 | H72C | 178.9° | 56.1° |
| C6 | N2 | C7 | H73C | 61.1° | 64.0° |
| C7 | N2 | C5 | H51C | 51.5° | 173.9° |
| C7 | N2 | C5 | H52C | 67.8° | 54.0° |
| C7 | N2 | C6 | H61C | 59.8° | 64.0° |
| C7 | N2 | C6 | H62C | 60.2° | 56.0° |
| C7 | N2 | C6 | H63C | 179.8° | 176.0° |
| N2 | C7 | H71C | H72C | 120.0° | 120.0° |
| N2 | C7 | H71C | H73C | 120.0° | 120.0° |
| N2 | C7 | H72C | H73C | 120.0° | 120.0° |
| C9 | C8 | C11 | H8 | 180.0° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.7° | 0.0° |
| C9 | C8 | C11 | N4 | 0.5° | 0.0° |
| C9 | C8 | C11 | H11 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 179.9° |
| C11 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C11 | N4 | C10 | 1.0° | 0.0° |
| C8 | C11 | N4 | H11 | 180.0° | 180.0° |
| C11 | C8 | C9 | H9 | 179.9° | 180.0° |
| C9 | C10 | N4 | H10 | 180.0° | 179.9° |
| C9 | C10 | N4 | C11 | 1.0° | 0.0° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| N4 | C10 | C9 | H9 | 179.3° | 180.0° |
| C10 | N4 | C11 | H11 | 179.1° | 179.9° |
| N4 | C11 | C8 | H8 | 179.5° | 179.8° |
| C11 | N4 | C10 | H10 | 179.0° | 179.9° |
| C13 | C12 | C17 | F | 178.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C17 | C16 | 1.0° | 0.0° |
| C13 | C12 | C17 | H17 | 179.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.9° | 0.1° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | H13 | 179.1° | 179.9° |
| C12 | C17 | C16 | H16 | 179.9° | 180.0° |
| F | C12 | C13 | C14 | 179.8° | 179.7° |
| F | C12 | C17 | C16 | 180.0° | 179.7° |
| F | C12 | C13 | H13 | 0.1° | 0.4° |
| F | C12 | C17 | H17 | 0.1° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 178.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 178.8° | 180.0° |
| H41C | C4 | C5 | H51C | 175.5° | 180.0° |
| H41C | C4 | C5 | H52C | 65.2° | 60.0° |
| H42C | C4 | C5 | H51C | 54.3° | 60.0° |
| H42C | C4 | C5 | H52C | 173.5° | 180.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.2° |
| H8 | C8 | C11 | H11 | 0.5° | 0.2° |
| H9 | C9 | C10 | H10 | 0.7° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H17 | C17 | C16 | H16 | 0.0° | 0.0° |
