A1IZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N | sing | 1.46Å | 1.46Å | |
| N | C6 | sing | 1.36Å | 1.35Å | Aromatic |
| N | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.53Å | |
| C5 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C1 | C4 | sing | 1.54Å | 1.55Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.48Å | |
| F | C18 | sing | 1.40Å | 1.32Å | |
| N3 | C14 | doub | 1.32Å | 1.32Å | |
| N3 | C15 | sing | 1.33Å | 1.36Å | |
| C14 | C17 | sing | 1.47Å | 1.48Å | |
| C18 | F2 | sing | 1.40Å | 1.32Å | |
| C18 | C15 | sing | 1.51Å | 1.49Å | |
| C18 | F1 | sing | 1.40Å | 1.32Å | |
| C15 | C16 | doub | 1.35Å | 1.35Å | |
| C17 | O | doub | 1.22Å | 1.23Å | |
| C17 | N4 | sing | 1.35Å | 1.37Å | |
| C16 | N4 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N | C6 | 126.0° | 127.0° |
| C7 | N | C5 | 127.6° | 127.0° |
| N | C7 | H4 | 109.5° | 109.4° |
| N | C7 | H5 | 109.5° | 109.5° |
| N | C7 | H6 | 109.5° | 109.5° |
| C6 | N | C5 | 106.5° | 106.0° |
| N | C6 | N1 | 110.0° | 107.3° |
| N | C6 | H18 | 125.0° | 126.3° |
| N | C5 | C3 | 126.6° | 126.4° |
| N | C5 | N2 | 108.0° | 107.3° |
| C6 | N1 | N2 | 107.8° | 109.7° |
| N1 | C6 | H18 | 125.0° | 126.4° |
| C3 | C2 | C1 | 87.2° | 87.1° |
| C2 | C3 | C5 | 116.2° | 113.6° |
| C2 | C3 | C8 | 118.5° | 113.6° |
| C2 | C3 | C4 | 87.8° | 87.1° |
| C3 | C2 | H2 | 114.7° | 113.6° |
| C3 | C2 | H3 | 114.7° | 113.7° |
| C2 | C1 | C | 117.5° | 113.6° |
| C2 | C1 | C4 | 88.0° | 87.1° |
| C2 | C1 | H1 | 110.9° | 113.7° |
| C1 | C2 | H2 | 114.7° | 113.6° |
| C1 | C2 | H3 | 114.7° | 113.7° |
| N1 | N2 | C5 | 107.8° | 109.7° |
| C3 | C5 | N2 | 125.4° | 126.3° |
| C5 | C3 | C8 | 105.2° | 112.8° |
| C5 | C3 | C4 | 114.5° | 113.7° |
| C12 | C13 | C8 | 120.7° | 120.3° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | H9 | 120.0° | 120.0° |
| C12 | C13 | H10 | 119.6° | 119.8° |
| C13 | C8 | C3 | 121.2° | 119.9° |
| C13 | C8 | C9 | 118.9° | 120.1° |
| C8 | C13 | H10 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C12 | C11 | H8 | 119.9° | 120.1° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| C8 | C3 | C4 | 114.4° | 113.7° |
| C3 | C8 | C9 | 120.0° | 119.9° |
| C3 | C4 | C1 | 87.3° | 87.1° |
| C3 | C4 | H13 | 114.7° | 113.6° |
| C3 | C4 | H14 | 114.7° | 113.6° |
| C8 | C9 | C10 | 120.9° | 119.8° |
| C8 | C9 | H7 | 119.5° | 120.1° |
| C | C1 | C4 | 116.3° | 113.6° |
| C | C1 | H1 | 111.3° | 112.8° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.4° |
| C4 | C1 | H1 | 110.9° | 113.6° |
| C1 | C4 | H13 | 114.7° | 113.6° |
| C1 | C4 | H14 | 114.7° | 113.6° |
| C11 | C10 | C9 | 119.3° | 119.7° |
| C11 | C10 | C14 | 120.9° | 120.1° |
| C10 | C11 | H8 | 119.9° | 120.1° |
| C9 | C10 | C14 | 119.8° | 120.1° |
| C10 | C9 | H7 | 119.5° | 120.1° |
| C10 | C14 | N3 | 115.5° | 120.5° |
| C10 | C14 | C17 | 122.0° | 120.5° |
| F | C18 | F2 | 108.0° | 109.5° |
| F | C18 | C15 | 111.3° | 109.5° |
| F | C18 | F1 | 105.7° | 109.5° |
| C14 | N3 | C15 | 120.6° | 120.7° |
| N3 | C14 | C17 | 122.5° | 119.1° |
| N3 | C15 | C18 | 115.1° | 119.1° |
| N3 | C15 | C16 | 120.5° | 121.7° |
| C14 | C17 | O | 126.0° | 120.8° |
| C14 | C17 | N4 | 112.5° | 118.4° |
| F2 | C18 | C15 | 112.1° | 109.4° |
| F2 | C18 | F1 | 106.0° | 109.5° |
| C15 | C18 | F1 | 113.4° | 109.4° |
| C18 | C15 | C16 | 124.4° | 119.2° |
| C15 | C16 | N4 | 120.1° | 120.9° |
| C15 | C16 | H12 | 119.9° | 119.6° |
| O | C17 | N4 | 121.5° | 120.8° |
| C17 | N4 | C16 | 123.9° | 119.1° |
| C17 | N4 | H11 | 118.1° | 120.4° |
| N4 | C16 | H12 | 120.0° | 119.5° |
| C16 | N4 | H11 | 118.1° | 120.4° |
| H2 | C2 | H3 | 109.4° | 112.9° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H13 | C4 | H14 | 109.5° | 112.9° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N | C6 | C5 | 179.8° | 179.6° |
| C7 | N | C6 | N1 | 179.8° | 180.0° |
| C7 | N | C5 | C3 | 0.5° | 0.3° |
| C7 | N | C5 | N2 | 180.0° | 180.0° |
| N | C7 | H4 | H5 | 120.0° | 120.0° |
| N | C7 | H4 | H6 | 120.0° | 120.0° |
| N | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | N | C6 | H18 | 0.1° | 0.2° |
| N | C6 | N1 | H18 | 180.0° | 179.8° |
| N | C6 | N1 | N2 | 0.1° | 0.2° |
| C6 | N | C5 | C3 | 179.8° | 179.9° |
| C6 | N | C5 | N2 | 0.2° | 0.4° |
| C6 | N | C7 | H4 | 180.0° | 84.9° |
| C6 | N | C7 | H5 | 60.0° | 155.2° |
| C6 | N | C7 | H6 | 60.0° | 35.2° |
| C5 | N | C6 | N1 | 0.1° | 0.4° |
| N | C5 | C3 | C2 | 68.5° | 61.8° |
| N | C5 | N2 | N1 | 0.3° | 0.2° |
| N | C5 | C3 | N2 | 179.5° | 179.7° |
| N | C5 | C3 | C8 | 64.8° | 69.3° |
| N | C5 | C3 | C4 | 168.7° | 159.4° |
| C5 | N | C7 | H4 | 0.3° | 95.6° |
| C5 | N | C7 | H5 | 119.7° | 24.4° |
| C5 | N | C7 | H6 | 120.3° | 144.4° |
| C5 | N | C6 | H18 | 179.9° | 179.9° |
| C6 | N1 | N2 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H2 | 116.0° | 114.5° |
| C3 | C2 | C1 | H3 | 116.0° | 114.6° |
| C2 | C3 | C5 | C8 | 133.3° | 131.1° |
| C2 | C3 | C5 | C4 | 100.2° | 97.5° |
| C2 | C3 | C5 | N2 | 112.0° | 118.5° |
| C2 | C3 | C8 | C13 | 14.6° | 5.5° |
| C2 | C3 | C8 | C4 | 101.4° | 97.5° |
| C2 | C3 | C8 | C9 | 165.6° | 174.2° |
| C3 | C2 | C1 | C | 142.0° | 89.1° |
| C3 | C2 | C1 | C4 | 23.3° | 25.4° |
| C3 | C2 | C1 | H1 | 88.4° | 140.0° |
| C3 | C2 | H2 | H3 | 130.6° | 131.3° |
| C2 | C3 | C4 | H13 | 139.3° | 140.0° |
| C2 | C3 | C4 | H14 | 92.7° | 89.2° |
| C1 | C2 | C3 | C5 | 139.6° | 89.2° |
| C1 | C2 | C3 | C8 | 93.5° | 140.0° |
| C2 | C1 | C | C4 | 102.2° | 97.5° |
| C2 | C1 | C | H1 | 129.4° | 131.3° |
| C2 | C1 | C4 | H1 | 111.7° | 114.7° |
| C1 | C2 | H2 | H3 | 130.6° | 131.2° |
| C2 | C1 | C4 | H13 | 139.3° | 140.0° |
| C2 | C1 | C4 | H14 | 92.7° | 89.2° |
| C2 | C1 | C | H15 | 180.0° | 40.4° |
| C2 | C1 | C | H16 | 60.0° | 79.6° |
| C2 | C1 | C | H17 | 60.0° | 160.4° |
| N1 | N2 | C5 | C3 | 179.8° | 180.0° |
| N2 | N1 | C6 | H18 | 179.9° | 180.0° |
| C5 | C3 | C8 | C13 | 117.4° | 125.6° |
| C5 | C3 | C8 | C4 | 126.6° | 131.4° |
| C5 | C3 | C8 | C9 | 62.4° | 54.7° |
| C5 | C3 | C4 | C1 | 141.2° | 89.1° |
| C5 | C3 | C2 | H2 | 23.6° | 156.2° |
| C5 | C3 | C2 | H3 | 104.4° | 25.4° |
| C5 | C3 | C4 | H13 | 102.8° | 25.5° |
| C5 | C3 | C4 | H14 | 25.2° | 156.3° |
| N2 | C5 | C3 | C8 | 114.7° | 110.4° |
| N2 | C5 | C3 | C4 | 11.8° | 21.0° |
| C12 | C13 | C8 | H10 | 180.0° | 179.4° |
| C13 | C12 | C11 | H9 | 180.0° | 179.7° |
| C12 | C13 | C8 | C3 | 180.0° | 179.8° |
| C12 | C13 | C8 | C9 | 0.3° | 0.6° |
| C13 | C12 | C11 | C10 | 0.4° | 0.4° |
| C13 | C12 | C11 | H8 | 179.6° | 179.8° |
| C8 | C13 | C12 | C11 | 0.1° | 0.6° |
| C13 | C8 | C3 | C9 | 179.7° | 179.7° |
| C13 | C8 | C3 | C4 | 116.1° | 103.0° |
| C13 | C8 | C9 | C10 | 0.7° | 0.3° |
| C13 | C8 | C9 | H7 | 179.3° | 179.8° |
| C8 | C13 | C12 | H9 | 179.8° | 179.7° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.8° | 0.1° |
| C12 | C11 | C10 | C14 | 179.2° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 180.0° |
| C8 | C3 | C4 | C1 | 97.2° | 139.9° |
| C3 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C3 | C2 | H2 | 150.5° | 25.5° |
| C8 | C3 | C2 | H3 | 22.5° | 105.4° |
| C3 | C8 | C9 | H7 | 0.5° | 0.1° |
| C3 | C8 | C13 | H10 | 0.0° | 0.3° |
| C8 | C3 | C4 | H13 | 18.8° | 105.5° |
| C8 | C3 | C4 | H14 | 146.8° | 25.4° |
| C4 | C3 | C8 | C9 | 64.2° | 76.7° |
| C3 | C4 | C1 | C | 143.1° | 89.1° |
| C3 | C4 | C1 | H13 | 116.0° | 114.6° |
| C3 | C4 | C1 | H14 | 116.0° | 114.6° |
| C3 | C4 | C1 | H1 | 88.4° | 140.1° |
| C4 | C3 | C2 | H2 | 92.8° | 89.1° |
| C4 | C3 | C2 | H3 | 139.3° | 140.0° |
| C3 | C4 | H13 | H14 | 130.6° | 131.2° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C14 | 179.4° | 180.0° |
| C9 | C8 | C13 | H10 | 179.7° | 180.0° |
| C | C1 | C4 | H1 | 128.5° | 130.8° |
| C | C1 | C2 | H2 | 26.0° | 156.3° |
| C | C1 | C2 | H3 | 102.0° | 25.5° |
| C | C1 | C4 | H13 | 100.9° | 25.4° |
| C | C1 | C4 | H14 | 27.1° | 156.3° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C4 | C1 | C2 | H2 | 92.7° | 89.1° |
| C4 | C1 | C2 | H3 | 139.3° | 140.0° |
| C1 | C4 | H13 | H14 | 130.5° | 131.3° |
| C4 | C1 | C | H15 | 77.8° | 57.1° |
| C4 | C1 | C | H16 | 42.2° | 177.1° |
| C4 | C1 | C | H17 | 162.2° | 62.9° |
| C11 | C10 | C9 | C14 | 178.4° | 179.9° |
| C11 | C10 | C14 | N3 | 25.0° | 26.4° |
| C11 | C10 | C14 | C17 | 156.0° | 153.3° |
| C11 | C10 | C9 | H7 | 179.0° | 180.0° |
| C10 | C11 | C12 | H9 | 179.6° | 180.0° |
| C9 | C10 | C14 | N3 | 153.3° | 153.5° |
| C9 | C10 | C14 | C17 | 25.6° | 26.8° |
| C9 | C10 | C11 | H8 | 179.1° | 180.0° |
| C10 | C14 | N3 | C17 | 179.0° | 179.7° |
| C10 | C14 | N3 | C15 | 179.2° | 180.0° |
| C10 | C14 | C17 | O | 1.0° | 0.0° |
| C10 | C14 | C17 | N4 | 179.3° | 180.0° |
| C14 | C10 | C9 | H7 | 0.6° | 0.1° |
| C14 | C10 | C11 | H8 | 0.8° | 0.1° |
| F | C18 | C15 | N3 | 57.7° | 59.7° |
| F | C18 | F2 | C15 | 122.9° | 120.0° |
| F | C18 | F2 | F1 | 112.9° | 120.0° |
| F | C18 | C15 | F1 | 119.0° | 120.0° |
| F | C18 | C15 | C16 | 122.3° | 120.0° |
| C14 | N3 | C15 | C18 | 180.0° | 179.7° |
| C14 | N3 | C15 | C16 | 0.0° | 0.0° |
| N3 | C14 | C17 | O | 179.9° | 179.7° |
| N3 | C14 | C17 | N4 | 0.4° | 0.3° |
| C15 | N3 | C14 | C17 | 0.2° | 0.3° |
| N3 | C15 | C18 | F2 | 63.3° | 179.7° |
| N3 | C15 | C18 | C16 | 180.0° | 179.7° |
| N3 | C15 | C18 | F1 | 176.8° | 60.3° |
| N3 | C15 | C16 | N4 | 0.1° | 0.2° |
| N3 | C15 | C16 | H12 | 179.9° | 179.7° |
| C14 | C17 | O | N4 | 179.7° | 180.0° |
| C14 | C17 | N4 | C16 | 0.4° | 0.1° |
| C14 | C17 | N4 | H11 | 179.6° | 179.7° |
| F2 | C18 | C15 | F1 | 120.0° | 120.0° |
| F2 | C18 | C15 | C16 | 116.7° | 0.0° |
| C18 | C15 | C16 | N4 | 179.9° | 179.9° |
| C18 | C15 | C16 | H12 | 0.1° | 0.0° |
| F1 | C18 | C15 | C16 | 3.2° | 120.0° |
| C15 | C16 | N4 | C17 | 0.3° | 0.2° |
| C15 | C16 | N4 | H12 | 180.0° | 179.9° |
| C15 | C16 | N4 | H11 | 179.7° | 180.0° |
| O | C17 | N4 | C16 | 179.9° | 180.0° |
| O | C17 | N4 | H11 | 0.1° | 0.3° |
| C17 | N4 | C16 | H11 | 180.0° | 179.8° |
| C17 | N4 | C16 | H12 | 179.7° | 179.7° |
| H1 | C1 | C2 | H2 | 155.6° | 25.4° |
| H1 | C1 | C2 | H3 | 27.6° | 105.4° |
| H1 | C1 | C4 | H13 | 27.7° | 105.4° |
| H1 | C1 | C4 | H14 | 155.6° | 25.5° |
| H1 | C1 | C | H15 | 50.6° | 171.8° |
| H1 | C1 | C | H16 | 170.6° | 51.8° |
| H1 | C1 | C | H17 | 69.4° | 68.2° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.5° | 0.1° |
| H9 | C12 | C13 | H10 | 0.2° | 0.3° |
| H12 | C16 | N4 | H11 | 0.3° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
