A1IZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O25 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| O25 | C27 | sing | 1.35Å | 1.38Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.34Å | 1.33Å | Aromatic |
| N15 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C26 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | O8 | sing | 1.36Å | 1.36Å | |
| O8 | C5 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.51Å | 1.50Å | |
| N7 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.46Å | |
| C16 | C1 | doub | 1.37Å | 1.37Å | |
| C16 | C17 | sing | 1.41Å | 1.44Å | |
| C3 | F9 | sing | 1.35Å | 1.35Å | |
| O24 | C17 | doub | 1.22Å | 1.23Å | |
| C1 | N20 | sing | 1.38Å | 1.40Å | |
| C17 | N18 | sing | 1.35Å | 1.38Å | |
| N20 | C22 | sing | 1.46Å | 1.46Å | |
| N20 | C19 | sing | 1.35Å | 1.39Å | |
| N18 | C19 | sing | 1.35Å | 1.37Å | |
| C19 | O23 | doub | 1.22Å | 1.22Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 116.8° | 119.1° |
| C13 | C14 | N15 | 123.5° | 121.7° |
| C14 | C13 | H3 | 121.6° | 120.4° |
| C13 | C14 | H11 | 118.2° | 119.1° |
| C13 | C12 | O25 | 125.5° | 134.6° |
| C13 | C12 | C11 | 124.2° | 118.1° |
| C12 | C13 | H3 | 121.5° | 120.5° |
| C12 | O25 | C27 | 105.3° | 110.9° |
| O25 | C12 | C11 | 110.2° | 107.3° |
| O25 | C27 | C26 | 112.5° | 110.1° |
| O25 | C27 | H12 | 123.8° | 125.0° |
| C14 | N15 | C10 | 115.7° | 122.0° |
| N15 | C14 | H11 | 118.2° | 119.1° |
| C12 | C11 | C10 | 110.8° | 119.2° |
| C12 | C11 | C26 | 105.7° | 105.5° |
| C27 | C26 | C11 | 106.4° | 106.2° |
| C27 | C26 | H10 | 126.8° | 126.9° |
| C26 | C27 | H12 | 123.8° | 124.9° |
| N15 | C10 | C11 | 128.9° | 119.8° |
| N15 | C10 | O8 | 120.4° | 120.1° |
| C10 | C11 | C26 | 143.5° | 135.3° |
| C11 | C10 | O8 | 110.8° | 120.0° |
| C11 | C26 | H10 | 126.8° | 126.9° |
| C10 | O8 | C5 | 122.2° | 118.0° |
| O8 | C5 | C6 | 122.0° | 120.3° |
| O8 | C5 | C4 | 118.4° | 120.3° |
| C5 | C6 | N7 | 122.6° | 120.9° |
| C6 | C5 | C4 | 119.6° | 119.3° |
| C5 | C6 | H2 | 118.7° | 119.6° |
| C6 | N7 | C2 | 118.4° | 121.7° |
| N7 | C6 | H2 | 118.7° | 119.5° |
| C5 | C4 | C3 | 118.0° | 118.4° |
| C5 | C4 | H1 | 121.0° | 120.8° |
| C21 | C16 | C1 | 123.2° | 120.5° |
| C21 | C16 | C17 | 117.7° | 120.6° |
| C16 | C21 | H4 | 109.5° | 109.5° |
| C16 | C21 | H5 | 109.5° | 109.4° |
| C16 | C21 | H6 | 109.5° | 109.5° |
| N7 | C2 | C3 | 121.7° | 120.6° |
| N7 | C2 | C1 | 116.1° | 119.7° |
| C4 | C3 | C2 | 119.7° | 119.0° |
| C4 | C3 | F9 | 118.8° | 120.4° |
| C3 | C4 | H1 | 121.0° | 120.7° |
| C3 | C2 | C1 | 122.2° | 119.7° |
| C2 | C3 | F9 | 121.5° | 120.5° |
| C2 | C1 | C16 | 120.0° | 120.3° |
| C2 | C1 | N20 | 118.5° | 120.3° |
| C1 | C16 | C17 | 119.2° | 119.0° |
| C16 | C1 | N20 | 121.6° | 119.4° |
| C16 | C17 | O24 | 124.0° | 120.2° |
| C16 | C17 | N18 | 115.6° | 119.6° |
| O24 | C17 | N18 | 120.3° | 120.3° |
| C1 | N20 | C22 | 121.1° | 119.8° |
| C1 | N20 | C19 | 120.9° | 120.4° |
| C17 | N18 | C19 | 126.6° | 120.6° |
| C17 | N18 | H13 | 116.7° | 119.7° |
| C22 | N20 | C19 | 118.0° | 119.8° |
| N20 | C22 | H7 | 109.5° | 109.5° |
| N20 | C22 | H8 | 109.5° | 109.5° |
| N20 | C22 | H9 | 109.4° | 109.5° |
| N20 | C19 | N18 | 116.1° | 121.0° |
| N20 | C19 | O23 | 121.9° | 119.4° |
| N18 | C19 | O23 | 122.0° | 119.5° |
| C19 | N18 | H13 | 116.7° | 119.6° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H3 | 180.0° | 179.6° |
| C14 | C13 | C12 | O25 | 180.0° | 179.6° |
| C13 | C14 | N15 | H11 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C13 | C14 | N15 | C10 | 0.2° | 0.1° |
| C13 | C12 | O25 | C11 | 179.7° | 180.0° |
| C13 | C12 | O25 | C27 | 179.8° | 180.0° |
| C12 | C13 | C14 | N15 | 0.2° | 0.4° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | C26 | 179.7° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 179.9° |
| C12 | O25 | C27 | C26 | 0.2° | 0.0° |
| O25 | C12 | C11 | C10 | 179.8° | 180.0° |
| O25 | C12 | C11 | C26 | 0.0° | 0.0° |
| O25 | C12 | C13 | H3 | 0.0° | 0.0° |
| C12 | O25 | C27 | H12 | 179.9° | 180.0° |
| C27 | O25 | C12 | C11 | 0.1° | 0.0° |
| O25 | C27 | C26 | H12 | 180.0° | 180.0° |
| O25 | C27 | C26 | C11 | 0.2° | 0.0° |
| O25 | C27 | C26 | H10 | 179.9° | 180.0° |
| C14 | N15 | C10 | C11 | 0.4° | 0.2° |
| C14 | N15 | C10 | O8 | 179.7° | 179.9° |
| N15 | C14 | C13 | H3 | 179.8° | 180.0° |
| C12 | C11 | C26 | C27 | 0.1° | 0.0° |
| C12 | C11 | C10 | N15 | 0.5° | 0.3° |
| C12 | C11 | C10 | C26 | 179.7° | 180.0° |
| C12 | C11 | C10 | O8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H3 | 179.7° | 180.0° |
| C12 | C11 | C26 | H10 | 179.9° | 180.0° |
| C27 | C26 | C11 | C10 | 179.6° | 180.0° |
| C27 | C26 | C11 | H10 | 180.0° | 180.0° |
| N15 | C10 | C11 | O8 | 179.4° | 179.7° |
| N15 | C10 | C11 | C26 | 179.8° | 179.7° |
| N15 | C10 | O8 | C5 | 12.5° | 5.4° |
| C10 | N15 | C14 | H11 | 179.8° | 179.6° |
| C11 | C10 | O8 | C5 | 168.1° | 174.9° |
| C10 | C11 | C26 | H10 | 0.4° | 0.1° |
| C26 | C11 | C10 | O8 | 0.4° | 0.0° |
| C11 | C26 | C27 | H12 | 179.9° | 180.0° |
| C10 | O8 | C5 | C6 | 56.8° | 105.0° |
| C10 | O8 | C5 | C4 | 124.9° | 74.9° |
| O8 | C5 | C6 | C4 | 178.4° | 179.9° |
| O8 | C5 | C6 | N7 | 179.4° | 180.0° |
| O8 | C5 | C4 | C3 | 179.3° | 180.0° |
| O8 | C5 | C4 | H1 | 0.7° | 0.2° |
| O8 | C5 | C6 | H2 | 0.6° | 0.0° |
| C5 | C6 | N7 | H2 | 180.0° | 179.9° |
| C5 | C6 | N7 | C2 | 0.7° | 0.2° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C6 | C5 | C4 | H1 | 179.1° | 179.8° |
| N7 | C6 | C5 | C4 | 1.0° | 0.1° |
| C6 | N7 | C2 | C3 | 0.2° | 0.6° |
| C6 | N7 | C2 | C1 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C5 | C4 | C3 | F9 | 179.6° | 179.7° |
| C4 | C5 | C6 | H2 | 178.9° | 180.0° |
| C21 | C16 | C1 | C2 | 0.5° | 0.0° |
| C21 | C16 | C1 | C17 | 179.8° | 180.0° |
| C21 | C16 | C17 | O24 | 0.0° | 0.2° |
| C21 | C16 | C1 | N20 | 179.9° | 180.0° |
| C21 | C16 | C17 | N18 | 179.9° | 180.0° |
| C16 | C21 | H4 | H5 | 120.0° | 119.9° |
| C16 | C21 | H4 | H6 | 120.0° | 120.1° |
| C16 | C21 | H5 | H6 | 120.0° | 120.0° |
| N7 | C2 | C3 | C4 | 0.2° | 0.6° |
| N7 | C2 | C3 | C1 | 179.8° | 179.4° |
| N7 | C2 | C1 | C16 | 89.9° | 69.9° |
| N7 | C2 | C3 | F9 | 179.9° | 179.4° |
| N7 | C2 | C1 | N20 | 89.5° | 110.1° |
| C2 | N7 | C6 | H2 | 179.3° | 179.7° |
| C4 | C3 | C2 | F9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.9° |
| C3 | C2 | C1 | C16 | 89.9° | 110.7° |
| C3 | C2 | C1 | N20 | 90.7° | 69.3° |
| C2 | C3 | C4 | H1 | 179.5° | 179.9° |
| C2 | C1 | C16 | N20 | 179.4° | 179.9° |
| C2 | C1 | C16 | C17 | 179.7° | 179.9° |
| C1 | C2 | C3 | F9 | 0.1° | 0.1° |
| C2 | C1 | N20 | C22 | 0.4° | 0.0° |
| C2 | C1 | N20 | C19 | 179.6° | 179.9° |
| C1 | C16 | C17 | O24 | 179.8° | 179.8° |
| C1 | C16 | C17 | N18 | 0.3° | 0.0° |
| C16 | C1 | N20 | C22 | 179.8° | 180.0° |
| C16 | C1 | N20 | C19 | 0.2° | 0.0° |
| C1 | C16 | C21 | H4 | 180.0° | 92.8° |
| C1 | C16 | C21 | H5 | 60.0° | 147.2° |
| C1 | C16 | C21 | H6 | 60.0° | 27.3° |
| C16 | C17 | O24 | N18 | 179.9° | 179.8° |
| C17 | C16 | C1 | N20 | 0.3° | 0.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | H4 | 0.2° | 87.2° |
| C17 | C16 | C21 | H5 | 119.8° | 32.8° |
| C17 | C16 | C21 | H6 | 120.2° | 152.7° |
| C16 | C17 | N18 | H13 | 179.9° | 180.0° |
| F9 | C3 | C4 | H1 | 0.4° | 0.1° |
| O24 | C17 | N18 | C19 | 179.9° | 179.8° |
| O24 | C17 | N18 | H13 | 0.1° | 0.3° |
| C1 | N20 | C22 | C19 | 179.9° | 180.0° |
| C1 | N20 | C19 | N18 | 0.0° | 0.0° |
| C1 | N20 | C19 | O23 | 180.0° | 180.0° |
| C1 | N20 | C22 | H7 | 180.0° | 87.1° |
| C1 | N20 | C22 | H8 | 60.0° | 152.9° |
| C1 | N20 | C22 | H9 | 60.0° | 32.9° |
| C17 | N18 | C19 | N20 | 0.0° | 0.0° |
| C17 | N18 | C19 | H13 | 180.0° | 180.0° |
| C17 | N18 | C19 | O23 | 180.0° | 179.9° |
| C22 | N20 | C19 | N18 | 179.9° | 180.0° |
| C22 | N20 | C19 | O23 | 0.1° | 0.0° |
| N20 | C22 | H7 | H8 | 120.0° | 120.0° |
| N20 | C22 | H7 | H9 | 120.0° | 120.0° |
| N20 | C22 | H8 | H9 | 120.0° | 120.0° |
| N20 | C19 | N18 | O23 | 180.0° | 179.9° |
| C19 | N20 | C22 | H7 | 0.1° | 92.9° |
| C19 | N20 | C22 | H8 | 120.0° | 27.1° |
| C19 | N20 | C22 | H9 | 120.1° | 147.1° |
| N20 | C19 | N18 | H13 | 180.0° | 180.0° |
| O23 | C19 | N18 | H13 | 0.0° | 0.1° |
| H3 | C13 | C14 | H11 | 0.2° | 0.5° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H10 | C26 | C27 | H12 | 0.1° | 0.0° |
