A1IZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C4 | sing | 1.54Å | 1.55Å | |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C4 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | C17 | sing | 1.51Å | 1.53Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.44Å | |
| C17 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| O | C15 | doub | 1.22Å | 1.22Å | |
| C19 | N3 | sing | 1.46Å | 1.46Å | |
| N | C15 | sing | 1.35Å | 1.42Å | |
| N | C11 | sing | 1.36Å | 1.38Å | |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.45Å | |
| N3 | C18 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.35Å | |
| C14 | C13 | doub | 1.36Å | 1.34Å | |
| C18 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.43Å | |
| C12 | C16 | sing | 1.51Å | 1.49Å | |
| F2 | C16 | sing | 1.40Å | 1.31Å | |
| C16 | F | sing | 1.40Å | 1.33Å | |
| C16 | F1 | sing | 1.40Å | 1.31Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C4 | 118.3° | 113.6° |
| C | C1 | C2 | 117.6° | 113.6° |
| C | C1 | H1 | 110.6° | 112.9° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.5° | 109.5° |
| C4 | C1 | C2 | 88.1° | 87.1° |
| C1 | C4 | C3 | 85.3° | 87.1° |
| C4 | C1 | H1 | 110.2° | 113.6° |
| C1 | C4 | H14 | 115.1° | 113.6° |
| C1 | C4 | H15 | 115.1° | 113.6° |
| C1 | C2 | C3 | 85.3° | 87.1° |
| C2 | C1 | H1 | 110.2° | 113.6° |
| C1 | C2 | H2 | 115.1° | 113.6° |
| C1 | C2 | H3 | 115.1° | 113.7° |
| C4 | C3 | C2 | 87.6° | 87.1° |
| C4 | C3 | C5 | 119.1° | 113.6° |
| C4 | C3 | C17 | 118.0° | 113.7° |
| C3 | C4 | H14 | 115.1° | 113.7° |
| C3 | C4 | H15 | 115.2° | 113.6° |
| C2 | C3 | C5 | 111.3° | 113.6° |
| C2 | C3 | C17 | 114.2° | 113.6° |
| C3 | C2 | H2 | 115.1° | 113.6° |
| C3 | C2 | H3 | 115.1° | 113.6° |
| C7 | C6 | C5 | 120.7° | 120.2° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C7 | C6 | H13 | 119.6° | 119.9° |
| C6 | C5 | C3 | 120.9° | 120.0° |
| C6 | C5 | C10 | 119.1° | 120.0° |
| C5 | C6 | H13 | 119.7° | 119.9° |
| C7 | C8 | C9 | 119.6° | 119.9° |
| C8 | C7 | H4 | 119.8° | 120.0° |
| C7 | C8 | H5 | 120.2° | 120.0° |
| C5 | C3 | C17 | 105.9° | 112.8° |
| C3 | C5 | C10 | 120.0° | 120.0° |
| C3 | C17 | N1 | 124.8° | 126.3° |
| C3 | C17 | N3 | 127.0° | 126.3° |
| C5 | C10 | C9 | 120.2° | 119.9° |
| C5 | C10 | H6 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C8 | C9 | N | 119.9° | 120.0° |
| C9 | C8 | H5 | 120.2° | 120.0° |
| C10 | C9 | N | 120.1° | 120.1° |
| C9 | C10 | H6 | 119.9° | 120.1° |
| C9 | N | C15 | 118.9° | 119.6° |
| C9 | N | C11 | 118.5° | 119.7° |
| N1 | C17 | N3 | 108.2° | 107.4° |
| C17 | N1 | N2 | 107.8° | 109.7° |
| C17 | N3 | C19 | 127.6° | 127.0° |
| C17 | N3 | C18 | 106.6° | 106.0° |
| O | C15 | N | 120.5° | 120.0° |
| O | C15 | C14 | 124.8° | 120.0° |
| C19 | N3 | C18 | 125.8° | 127.0° |
| N3 | C19 | H10 | 109.5° | 109.5° |
| N3 | C19 | H11 | 109.5° | 109.5° |
| N3 | C19 | H12 | 109.5° | 109.5° |
| C15 | N | C11 | 122.6° | 120.7° |
| N | C15 | C14 | 114.7° | 120.1° |
| N | C11 | C12 | 120.9° | 120.7° |
| N | C11 | H7 | 119.5° | 119.6° |
| N1 | N2 | C18 | 107.9° | 109.6° |
| C15 | C14 | C13 | 121.9° | 119.3° |
| C15 | C14 | H9 | 119.1° | 120.3° |
| N3 | C18 | N2 | 109.5° | 107.3° |
| N3 | C18 | H19 | 125.2° | 126.3° |
| C11 | C12 | C13 | 119.2° | 119.9° |
| C11 | C12 | C16 | 120.3° | 120.0° |
| C12 | C11 | H7 | 119.6° | 119.7° |
| C14 | C13 | C12 | 120.7° | 119.3° |
| C14 | C13 | H8 | 119.6° | 120.3° |
| C13 | C14 | H9 | 119.1° | 120.4° |
| N2 | C18 | H19 | 125.2° | 126.3° |
| C13 | C12 | C16 | 120.5° | 120.0° |
| C12 | C13 | H8 | 119.7° | 120.4° |
| C12 | C16 | F2 | 112.6° | 109.5° |
| C12 | C16 | F | 113.5° | 109.4° |
| C12 | C16 | F1 | 111.2° | 109.5° |
| F2 | C16 | F | 106.7° | 109.5° |
| F2 | C16 | F1 | 105.9° | 109.5° |
| F | C16 | F1 | 106.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 113.0° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.4° | 112.9° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C4 | C2 | 120.5° | 114.6° |
| C | C1 | C4 | H1 | 128.6° | 130.9° |
| C | C1 | C2 | H1 | 128.0° | 130.8° |
| C | C1 | C4 | C3 | 148.1° | 140.0° |
| C | C1 | C2 | C3 | 148.6° | 140.0° |
| C | C1 | C2 | H2 | 33.0° | 25.5° |
| C | C1 | C2 | H3 | 95.8° | 105.5° |
| C | C1 | C4 | H14 | 96.3° | 105.4° |
| C | C1 | C4 | H15 | 32.4° | 25.5° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C4 | C1 | C2 | H1 | 110.9° | 114.6° |
| C1 | C4 | C3 | H14 | 115.6° | 114.6° |
| C1 | C4 | C3 | H15 | 115.6° | 114.5° |
| C4 | C1 | C2 | C3 | 27.5° | 25.4° |
| C1 | C4 | C3 | C5 | 85.7° | 89.2° |
| C1 | C4 | C3 | C17 | 143.7° | 140.0° |
| C4 | C1 | C2 | H2 | 88.1° | 89.1° |
| C4 | C1 | C2 | H3 | 143.1° | 139.9° |
| C1 | C4 | H14 | H15 | 131.5° | 131.2° |
| C4 | C1 | C | H16 | 180.0° | 60.0° |
| C4 | C1 | C | H17 | 60.0° | 180.0° |
| C4 | C1 | C | H18 | 60.0° | 60.0° |
| C1 | C2 | C3 | H2 | 115.6° | 114.5° |
| C1 | C2 | C3 | H3 | 115.6° | 114.6° |
| C1 | C2 | C3 | C5 | 93.0° | 89.1° |
| C1 | C2 | C3 | C17 | 147.2° | 140.0° |
| C1 | C2 | H2 | H3 | 131.6° | 131.4° |
| C2 | C1 | C4 | H14 | 143.1° | 140.0° |
| C2 | C1 | C4 | H15 | 88.1° | 89.1° |
| C2 | C1 | C | H16 | 76.2° | 157.5° |
| C2 | C1 | C | H17 | 43.8° | 82.5° |
| C2 | C1 | C | H18 | 163.7° | 37.5° |
| C4 | C3 | C2 | C5 | 120.4° | 114.6° |
| C4 | C3 | C2 | C17 | 119.8° | 114.6° |
| C4 | C3 | C5 | C6 | 14.1° | 158.0° |
| C4 | C3 | C5 | C17 | 135.8° | 131.3° |
| C4 | C3 | C5 | C10 | 165.8° | 21.5° |
| C4 | C3 | C17 | N1 | 108.6° | 103.1° |
| C4 | C3 | C17 | N3 | 72.1° | 76.5° |
| C3 | C4 | C1 | H1 | 83.4° | 89.1° |
| C4 | C3 | C2 | H2 | 88.2° | 89.1° |
| C4 | C3 | C2 | H3 | 143.0° | 140.0° |
| C3 | C4 | H14 | H15 | 131.6° | 131.3° |
| C2 | C3 | C5 | C6 | 113.6° | 60.5° |
| C2 | C3 | C5 | C17 | 124.7° | 131.2° |
| C2 | C3 | C5 | C10 | 66.3° | 119.0° |
| C2 | C3 | C17 | N1 | 7.7° | 5.6° |
| C2 | C3 | C17 | N3 | 172.9° | 174.0° |
| C3 | C2 | C1 | H1 | 83.4° | 89.2° |
| C3 | C2 | H2 | H3 | 131.5° | 131.2° |
| C2 | C3 | C4 | H14 | 143.0° | 140.0° |
| C2 | C3 | C4 | H15 | 88.2° | 89.1° |
| C7 | C6 | C5 | H13 | 180.0° | 179.5° |
| C6 | C7 | C8 | H4 | 180.0° | 179.7° |
| C7 | C6 | C5 | C3 | 179.8° | 180.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.5° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C6 | C7 | C8 | H5 | 179.7° | 179.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.6° |
| C6 | C5 | C3 | C10 | 179.9° | 179.5° |
| C6 | C5 | C3 | C17 | 121.7° | 70.7° |
| C6 | C5 | C10 | C9 | 0.4° | 0.3° |
| C5 | C6 | C7 | H4 | 179.8° | 179.8° |
| C6 | C5 | C10 | H6 | 179.6° | 179.8° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | N | 180.0° | 179.9° |
| C8 | C7 | C6 | H13 | 179.8° | 179.9° |
| C3 | C5 | C10 | C9 | 179.5° | 179.7° |
| C5 | C3 | C17 | N1 | 115.1° | 125.6° |
| C5 | C3 | C17 | N3 | 64.2° | 54.8° |
| C5 | C3 | C2 | H2 | 151.4° | 156.3° |
| C5 | C3 | C2 | H3 | 22.7° | 25.4° |
| C3 | C5 | C10 | H6 | 0.5° | 0.4° |
| C3 | C5 | C6 | H13 | 0.2° | 0.5° |
| C5 | C3 | C4 | H14 | 29.8° | 25.4° |
| C5 | C3 | C4 | H15 | 158.6° | 156.3° |
| C17 | C3 | C5 | C10 | 58.4° | 109.8° |
| C3 | C17 | N1 | N3 | 179.5° | 179.7° |
| C3 | C17 | N3 | C19 | 0.6° | 0.0° |
| C3 | C17 | N1 | N2 | 179.7° | 179.8° |
| C3 | C17 | N3 | C18 | 179.6° | 180.0° |
| C17 | C3 | C2 | H2 | 31.6° | 25.5° |
| C17 | C3 | C2 | H3 | 97.2° | 105.4° |
| C17 | C3 | C4 | H14 | 100.7° | 105.5° |
| C17 | C3 | C4 | H15 | 28.1° | 25.5° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C5 | C10 | C9 | H6 | 180.0° | 179.9° |
| C5 | C10 | C9 | N | 179.7° | 180.0° |
| C10 | C5 | C6 | H13 | 179.9° | 179.9° |
| C8 | C9 | C10 | N | 179.9° | 180.0° |
| C8 | C9 | N | C15 | 137.1° | 67.3° |
| C8 | C9 | N | C11 | 42.4° | 112.2° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| C10 | C9 | N | C15 | 42.9° | 112.7° |
| C10 | C9 | N | C11 | 137.7° | 67.8° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | N | C15 | O | 0.4° | 0.2° |
| C9 | N | C15 | C11 | 179.4° | 179.5° |
| C9 | N | C15 | C14 | 179.7° | 180.0° |
| C9 | N | C11 | C12 | 179.8° | 180.0° |
| N | C9 | C8 | H5 | 0.0° | 0.0° |
| N | C9 | C10 | H6 | 0.4° | 0.0° |
| C9 | N | C11 | H7 | 0.2° | 0.3° |
| N1 | C17 | N3 | C19 | 180.0° | 179.7° |
| N1 | C17 | N3 | C18 | 0.2° | 0.3° |
| C17 | N1 | N2 | C18 | 0.2° | 0.5° |
| C17 | N3 | C19 | C18 | 179.7° | 180.0° |
| N3 | C17 | N1 | N2 | 0.2° | 0.5° |
| C17 | N3 | C18 | N2 | 0.1° | 0.0° |
| C17 | N3 | C19 | H10 | 180.0° | 84.4° |
| C17 | N3 | C19 | H11 | 60.0° | 155.7° |
| C17 | N3 | C19 | H12 | 60.0° | 35.7° |
| C17 | N3 | C18 | H19 | 179.9° | 180.0° |
| O | C15 | N | C14 | 179.9° | 179.8° |
| O | C15 | N | C11 | 179.8° | 179.7° |
| O | C15 | C14 | C13 | 179.9° | 179.9° |
| O | C15 | C14 | H9 | 0.1° | 0.1° |
| C19 | N3 | C18 | N2 | 179.9° | 180.0° |
| N3 | C19 | H10 | H11 | 120.0° | 120.0° |
| N3 | C19 | H10 | H12 | 120.0° | 120.0° |
| N3 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | N3 | C18 | H19 | 0.1° | 0.0° |
| C15 | N | C11 | C12 | 0.3° | 0.5° |
| N | C15 | C14 | C13 | 0.0° | 0.3° |
| C15 | N | C11 | H7 | 179.7° | 179.8° |
| N | C15 | C14 | H9 | 180.0° | 179.8° |
| C11 | N | C15 | C14 | 0.3° | 0.5° |
| N | C11 | C12 | H7 | 180.0° | 179.7° |
| N | C11 | C12 | C13 | 0.1° | 0.3° |
| N | C11 | C12 | C16 | 179.6° | 179.8° |
| N1 | N2 | C18 | N3 | 0.1° | 0.3° |
| N1 | N2 | C18 | H19 | 180.0° | 179.7° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| N3 | C18 | N2 | H19 | 180.0° | 180.0° |
| C18 | N3 | C19 | H10 | 0.3° | 95.6° |
| C18 | N3 | C19 | H11 | 120.3° | 24.3° |
| C18 | N3 | C19 | H12 | 119.7° | 144.3° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | C16 | 179.7° | 180.0° |
| C11 | C12 | C16 | F2 | 93.3° | 25.0° |
| C11 | C12 | C16 | F | 28.0° | 95.0° |
| C11 | C12 | C16 | F1 | 148.0° | 145.0° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C16 | 179.8° | 180.0° |
| C13 | C12 | C16 | F2 | 87.0° | 155.0° |
| C13 | C12 | C16 | F | 151.6° | 85.0° |
| C13 | C12 | C16 | F1 | 31.6° | 34.9° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 179.8° | 179.9° |
| C12 | C16 | F2 | F | 125.1° | 120.0° |
| C12 | C16 | F2 | F1 | 121.7° | 120.0° |
| C12 | C16 | F | F1 | 122.6° | 120.0° |
| C16 | C12 | C11 | H7 | 0.5° | 0.0° |
| C16 | C12 | C13 | H8 | 0.2° | 0.0° |
| F2 | C16 | F | F1 | 112.8° | 120.1° |
| H1 | C1 | C2 | H2 | 161.0° | 156.4° |
| H1 | C1 | C2 | H3 | 32.2° | 25.3° |
| H1 | C1 | C4 | H14 | 32.2° | 25.5° |
| H1 | C1 | C4 | H15 | 161.0° | 156.4° |
| H1 | C1 | C | H16 | 51.6° | 71.3° |
| H1 | C1 | C | H17 | 171.6° | 48.7° |
| H1 | C1 | C | H18 | 68.4° | 168.7° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H4 | C7 | C6 | H13 | 0.2° | 0.3° |
| H8 | C13 | C14 | H9 | 0.2° | 0.1° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
