1QN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.37Å | Aromatic |
| N2 | C14 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C12 | sing | 1.48Å | 1.45Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C7 | sing | 1.48Å | 1.44Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | C15 | sing | 1.51Å | 1.51Å | |
| C17 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C15 | sing | 1.47Å | 1.48Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 1.01Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 120.4° | 119.9° |
| C6 | C1 | C2 | 118.7° | 120.1° |
| C1 | C6 | H4 | 119.8° | 120.1° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C6 | C5 | C12 | 119.9° | 120.1° |
| C6 | C5 | C4 | 120.3° | 119.8° |
| C5 | C6 | H4 | 119.8° | 120.1° |
| C1 | C2 | F1 | 119.5° | 119.9° |
| C1 | C2 | C3 | 121.5° | 120.2° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| C16 | N2 | N3 | 120.8° | 125.8° |
| C16 | N2 | C14 | 126.8° | 125.8° |
| N2 | C16 | H13 | 109.5° | 109.5° |
| N2 | C16 | H12 | 109.5° | 109.4° |
| N2 | C16 | H14 | 109.5° | 109.5° |
| N2 | N3 | C12 | 105.5° | 108.5° |
| N3 | N2 | C14 | 112.4° | 108.5° |
| N3 | C12 | C5 | 119.6° | 126.1° |
| N3 | C12 | C13 | 110.1° | 107.8° |
| N2 | C14 | C13 | 106.0° | 107.8° |
| N2 | C14 | H8 | 127.0° | 126.1° |
| C12 | C5 | C4 | 119.7° | 120.1° |
| C5 | C12 | C13 | 130.2° | 126.1° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C5 | C4 | H3 | 119.9° | 120.1° |
| C12 | C13 | C14 | 106.0° | 107.4° |
| C12 | C13 | C7 | 129.5° | 126.3° |
| F1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C3 | C4 | 118.8° | 120.1° |
| C2 | C3 | H2 | 120.6° | 119.9° |
| C14 | C13 | C7 | 124.5° | 126.3° |
| C13 | C14 | H8 | 127.0° | 126.1° |
| C13 | C7 | C8 | 120.5° | 120.9° |
| C13 | C7 | C11 | 120.1° | 120.9° |
| C3 | C4 | H3 | 119.8° | 120.1° |
| C4 | C3 | H2 | 120.6° | 120.0° |
| C7 | C8 | C9 | 118.2° | 119.0° |
| C8 | C7 | C11 | 119.3° | 118.2° |
| C7 | C8 | H5 | 120.9° | 120.5° |
| C8 | C9 | N1 | 124.0° | 120.9° |
| C8 | C9 | H6 | 118.0° | 119.6° |
| C9 | C8 | H5 | 120.9° | 120.5° |
| C7 | C11 | C10 | 118.4° | 119.0° |
| C7 | C11 | H7 | 120.8° | 120.5° |
| C9 | N1 | C10 | 116.7° | 122.0° |
| N1 | C9 | H6 | 118.0° | 119.5° |
| C11 | C10 | N1 | 123.3° | 120.9° |
| C11 | C10 | C15 | 120.5° | 119.6° |
| C10 | C11 | H7 | 120.8° | 120.5° |
| N1 | C10 | C15 | 116.2° | 119.6° |
| C10 | C15 | N4 | 108.8° | 109.5° |
| C10 | C15 | H9 | 109.6° | 109.5° |
| C10 | C15 | H10 | 109.6° | 109.5° |
| C17 | N4 | C15 | 114.1° | 111.0° |
| C17 | N4 | H11 | 108.3° | 111.0° |
| N4 | C17 | H15 | 109.5° | 109.5° |
| N4 | C17 | H16 | 109.5° | 109.5° |
| N4 | C17 | H17 | 109.5° | 109.5° |
| N4 | C15 | H9 | 109.6° | 109.5° |
| N4 | C15 | H10 | 109.7° | 109.5° |
| C15 | N4 | H11 | 108.3° | 111.0° |
| H13 | C16 | H12 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H15 | C17 | H17 | 109.4° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C6 | C5 | C12 | 174.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.1° |
| C6 | C1 | C2 | F1 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.5° |
| C5 | C6 | C1 | C2 | 1.0° | 0.2° |
| C6 | C5 | C12 | N3 | 34.4° | 35.0° |
| C6 | C5 | C12 | C4 | 176.3° | 180.0° |
| C6 | C5 | C12 | C13 | 151.0° | 145.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H3 | 179.4° | 179.7° |
| C5 | C6 | C1 | H1 | 179.0° | 180.0° |
| C1 | C2 | F1 | C3 | 179.8° | 179.5° |
| C1 | C2 | C3 | C4 | 1.4° | 0.5° |
| C2 | C1 | C6 | H4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 178.6° | 179.5° |
| C16 | N2 | N3 | C14 | 179.2° | 180.0° |
| C16 | N2 | N3 | C12 | 178.8° | 180.0° |
| C16 | N2 | C14 | C13 | 179.3° | 180.0° |
| N2 | C16 | H13 | H12 | 120.0° | 119.9° |
| N2 | C16 | H13 | H14 | 120.0° | 120.0° |
| N2 | C16 | H12 | H14 | 120.0° | 120.0° |
| C16 | N2 | C14 | H8 | 0.7° | 0.0° |
| N2 | N3 | C12 | C5 | 174.7° | 179.9° |
| N2 | N3 | C12 | C13 | 0.9° | 0.0° |
| N3 | N2 | C14 | C13 | 0.1° | 0.0° |
| N3 | N2 | C16 | H13 | 0.0° | 90.0° |
| N3 | N2 | C16 | H12 | 120.0° | 150.0° |
| N3 | N2 | C16 | H14 | 120.0° | 30.0° |
| N3 | N2 | C14 | H8 | 179.9° | 180.0° |
| C12 | N3 | N2 | C14 | 0.4° | 0.0° |
| N3 | C12 | C5 | C13 | 174.6° | 180.0° |
| N3 | C12 | C5 | C4 | 141.9° | 145.0° |
| N3 | C12 | C13 | C14 | 0.9° | 0.0° |
| N3 | C12 | C13 | C7 | 176.6° | 179.9° |
| N2 | C14 | C13 | C12 | 0.6° | 0.0° |
| N2 | C14 | C13 | H8 | 180.0° | 180.0° |
| N2 | C14 | C13 | C7 | 177.1° | 179.9° |
| C14 | N2 | C16 | H13 | 179.1° | 90.0° |
| C14 | N2 | C16 | H12 | 59.1° | 30.0° |
| C14 | N2 | C16 | H14 | 60.9° | 150.0° |
| C5 | C12 | C13 | C14 | 174.0° | 180.0° |
| C5 | C12 | C13 | C7 | 8.4° | 0.1° |
| C12 | C5 | C4 | C3 | 175.7° | 180.0° |
| C12 | C5 | C4 | H3 | 4.3° | 0.2° |
| C12 | C5 | C6 | H4 | 5.2° | 0.2° |
| C4 | C5 | C12 | C13 | 32.7° | 35.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 178.5° | 179.7° |
| C5 | C4 | C3 | H2 | 179.2° | 179.8° |
| C12 | C13 | C14 | C7 | 177.7° | 179.9° |
| C12 | C13 | C7 | C8 | 35.9° | 49.8° |
| C12 | C13 | C7 | C11 | 146.2° | 130.0° |
| C12 | C13 | C14 | H8 | 179.4° | 180.0° |
| F1 | C2 | C3 | C4 | 178.5° | 180.0° |
| F1 | C2 | C1 | H1 | 0.6° | 0.2° |
| F1 | C2 | C3 | H2 | 1.5° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C14 | C13 | C7 | C8 | 141.3° | 130.3° |
| C14 | C13 | C7 | C11 | 36.6° | 49.9° |
| C13 | C7 | C8 | C11 | 177.9° | 179.8° |
| C13 | C7 | C8 | C9 | 178.2° | 179.7° |
| C13 | C7 | C11 | C10 | 176.2° | 180.0° |
| C13 | C7 | C8 | H5 | 1.8° | 0.2° |
| C13 | C7 | C11 | H7 | 3.9° | 0.1° |
| C7 | C13 | C14 | H8 | 2.9° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 1.4° | 0.0° |
| C8 | C7 | C11 | C10 | 1.8° | 0.2° |
| C7 | C8 | C9 | H6 | 178.6° | 179.7° |
| C8 | C7 | C11 | H7 | 178.2° | 179.7° |
| C9 | C8 | C7 | C11 | 0.3° | 0.0° |
| C8 | C9 | N1 | H6 | 180.0° | 179.7° |
| C8 | C9 | N1 | C10 | 0.2° | 0.4° |
| C7 | C11 | C10 | H7 | 180.0° | 179.9° |
| C7 | C11 | C10 | N1 | 3.1° | 0.6° |
| C7 | C11 | C10 | C15 | 177.6° | 179.9° |
| C11 | C7 | C8 | H5 | 179.7° | 180.0° |
| C9 | N1 | C10 | C11 | 2.1° | 0.6° |
| C9 | N1 | C10 | C15 | 178.5° | 180.0° |
| N1 | C9 | C8 | H5 | 178.6° | 180.0° |
| C11 | C10 | N1 | C15 | 179.4° | 179.4° |
| C11 | C10 | C15 | N4 | 88.2° | 95.6° |
| C11 | C10 | C15 | H9 | 31.7° | 144.4° |
| C11 | C10 | C15 | H10 | 151.8° | 24.4° |
| N1 | C10 | C15 | N4 | 92.4° | 85.1° |
| C10 | N1 | C9 | H6 | 179.8° | 179.9° |
| N1 | C10 | C11 | H7 | 176.9° | 179.3° |
| N1 | C10 | C15 | H9 | 147.7° | 34.9° |
| N1 | C10 | C15 | H10 | 27.6° | 154.9° |
| C10 | C15 | N4 | C17 | 76.3° | 180.0° |
| C10 | C15 | N4 | H9 | 119.9° | 120.0° |
| C10 | C15 | N4 | H10 | 119.9° | 120.0° |
| C15 | C10 | C11 | H7 | 2.5° | 0.0° |
| C10 | C15 | H9 | H10 | 120.3° | 120.0° |
| C10 | C15 | N4 | H11 | 44.4° | 56.1° |
| C17 | N4 | C15 | H11 | 120.7° | 123.9° |
| C17 | N4 | C15 | H9 | 43.6° | 60.0° |
| C17 | N4 | C15 | H10 | 163.8° | 60.0° |
| N4 | C17 | H15 | H16 | 120.0° | 120.0° |
| N4 | C17 | H15 | H17 | 120.0° | 120.0° |
| N4 | C17 | H16 | H17 | 120.0° | 120.0° |
| N4 | C15 | H9 | H10 | 120.3° | 120.0° |
| C15 | N4 | C17 | H15 | 180.0° | 60.0° |
| C15 | N4 | C17 | H16 | 60.0° | 60.0° |
| C15 | N4 | C17 | H17 | 60.0° | 180.0° |
| H3 | C4 | C3 | H2 | 0.8° | 0.0° |
| H4 | C6 | C1 | H1 | 1.0° | 0.2° |
| H6 | C9 | C8 | H5 | 1.4° | 0.3° |
| H13 | C16 | H12 | H14 | 119.9° | 120.0° |
| H9 | C15 | N4 | H11 | 164.3° | 63.9° |
| H10 | C15 | N4 | H11 | 75.5° | 176.0° |
| H11 | N4 | C17 | H15 | 59.4° | 63.9° |
| H11 | N4 | C17 | H16 | 60.7° | 176.1° |
| H11 | N4 | C17 | H17 | 179.3° | 56.1° |
| H15 | C17 | H16 | H17 | 119.9° | 120.0° |
