A1B7V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL19 | C18 | sing | 1.74Å | 1.74Å | |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| CL20 | C17 | sing | 1.74Å | 1.72Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N11 | sing | 1.46Å | 1.46Å | |
| C21 | N11 | sing | 1.35Å | 1.35Å | |
| C21 | C23 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.46Å | 1.46Å | |
| C23 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | F29 | sing | 1.35Å | 1.36Å | |
| C27 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | F30 | sing | 1.35Å | 1.36Å | |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.52Å | |
| C2 | O3 | sing | 1.35Å | 1.25Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL19 | C18 | C17 | 120.9° | 120.0° |
| CL19 | C18 | C13 | 119.1° | 120.1° |
| O22 | C21 | N11 | 121.6° | 120.0° |
| O22 | C21 | C23 | 119.2° | 120.0° |
| CL20 | C17 | C18 | 120.9° | 120.0° |
| CL20 | C17 | C16 | 118.3° | 120.0° |
| C17 | C18 | C13 | 120.0° | 119.9° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C18 | C13 | C12 | 121.4° | 120.0° |
| C18 | C13 | C14 | 118.6° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | H14 | 120.3° | 120.0° |
| C13 | C12 | N11 | 114.1° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H11 | 108.3° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.4° |
| C12 | N11 | C21 | 118.9° | 119.9° |
| C12 | N11 | C10 | 114.9° | 120.1° |
| N11 | C12 | H11 | 108.3° | 109.5° |
| N11 | C12 | H12 | 108.3° | 109.4° |
| N11 | C21 | C23 | 119.2° | 120.0° |
| C21 | N11 | C10 | 125.7° | 120.0° |
| C21 | C23 | C28 | 119.0° | 120.1° |
| C21 | C23 | C24 | 121.2° | 120.2° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | H13 | 119.5° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H6 | 120.0° | 120.0° |
| C15 | C16 | H14 | 120.3° | 120.0° |
| N11 | C10 | C7 | 111.4° | 109.5° |
| N11 | C10 | H4 | 109.0° | 109.5° |
| N11 | C10 | H5 | 109.0° | 109.4° |
| C28 | C23 | C24 | 119.8° | 119.7° |
| C23 | C28 | C27 | 118.5° | 119.9° |
| C23 | C28 | H9 | 120.8° | 120.1° |
| C23 | C24 | C25 | 118.4° | 119.9° |
| C23 | C24 | H7 | 120.8° | 120.1° |
| C28 | C27 | F29 | 118.1° | 119.9° |
| C28 | C27 | C26 | 123.7° | 120.0° |
| C27 | C28 | H9 | 120.7° | 120.0° |
| C14 | C15 | H6 | 119.9° | 120.0° |
| C15 | C14 | H13 | 119.5° | 120.0° |
| C24 | C25 | C26 | 123.6° | 120.1° |
| C24 | C25 | F30 | 118.5° | 120.0° |
| C25 | C24 | H7 | 120.8° | 120.0° |
| F29 | C27 | C26 | 118.3° | 120.0° |
| C27 | C26 | C25 | 116.1° | 120.3° |
| C27 | C26 | H8 | 121.9° | 119.8° |
| C26 | C25 | F30 | 117.9° | 119.9° |
| C25 | C26 | H8 | 122.0° | 119.9° |
| C10 | C7 | C8 | 120.9° | 120.3° |
| C10 | C7 | C6 | 122.2° | 120.3° |
| C7 | C10 | H4 | 109.0° | 109.5° |
| C7 | C10 | H5 | 109.0° | 109.5° |
| C7 | C8 | N9 | 124.3° | 120.9° |
| C8 | C7 | C6 | 116.9° | 119.3° |
| C7 | C8 | H3 | 117.8° | 119.6° |
| C8 | N9 | C4 | 117.5° | 121.6° |
| N9 | C8 | H3 | 117.9° | 119.5° |
| C7 | C6 | C5 | 120.4° | 118.5° |
| C7 | C6 | H2 | 119.8° | 120.7° |
| N9 | C4 | C5 | 122.8° | 120.6° |
| N9 | C4 | C2 | 115.7° | 119.7° |
| C6 | C5 | C4 | 118.1° | 119.0° |
| C6 | C5 | H1 | 120.9° | 120.5° |
| C5 | C6 | H2 | 119.8° | 120.8° |
| O1 | C2 | C4 | 115.7° | 120.1° |
| O1 | C2 | O3 | 126.4° | 120.0° |
| C5 | C4 | C2 | 121.5° | 119.7° |
| C4 | C5 | H1 | 121.0° | 120.5° |
| C4 | C2 | O3 | 117.9° | 120.0° |
| C2 | O3 | H10 | 109.5° | 117.0° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL19 | C18 | C17 | CL20 | 2.7° | 0.3° |
| CL19 | C18 | C17 | C13 | 179.6° | 179.9° |
| CL19 | C18 | C17 | C16 | 179.0° | 179.5° |
| CL19 | C18 | C13 | C12 | 0.1° | 0.2° |
| CL19 | C18 | C13 | C14 | 179.4° | 180.0° |
| O22 | C21 | N11 | C12 | 6.3° | 4.1° |
| O22 | C21 | N11 | C23 | 178.1° | 180.0° |
| O22 | C21 | N11 | C10 | 165.3° | 175.9° |
| O22 | C21 | C23 | C28 | 55.7° | 42.3° |
| O22 | C21 | C23 | C24 | 121.7° | 137.7° |
| CL20 | C17 | C18 | C16 | 178.3° | 179.1° |
| CL20 | C17 | C18 | C13 | 177.8° | 179.7° |
| CL20 | C17 | C16 | C15 | 177.9° | 180.0° |
| CL20 | C17 | C16 | H14 | 2.2° | 0.8° |
| C17 | C18 | C13 | C12 | 179.5° | 179.8° |
| C17 | C18 | C13 | C14 | 0.1° | 0.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.9° |
| C18 | C17 | C16 | H14 | 179.5° | 179.9° |
| C13 | C18 | C17 | C16 | 0.5° | 0.6° |
| C18 | C13 | C12 | C14 | 179.3° | 179.8° |
| C18 | C13 | C12 | N11 | 73.4° | 96.5° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C18 | C13 | C12 | H11 | 47.2° | 23.5° |
| C18 | C13 | C12 | H12 | 165.9° | 143.5° |
| C18 | C13 | C14 | H13 | 179.7° | 179.8° |
| C17 | C16 | C15 | H14 | 180.0° | 179.2° |
| C17 | C16 | C15 | C14 | 0.0° | 0.5° |
| C17 | C16 | C15 | H6 | 180.0° | 179.4° |
| C13 | C12 | N11 | H11 | 120.7° | 120.1° |
| C13 | C12 | N11 | H12 | 120.7° | 119.9° |
| C13 | C12 | N11 | C21 | 126.2° | 87.6° |
| C13 | C12 | N11 | C10 | 61.3° | 92.5° |
| C12 | C13 | C14 | C15 | 179.1° | 179.9° |
| C13 | C12 | H11 | H12 | 117.9° | 120.0° |
| C12 | C13 | C14 | H13 | 1.0° | 0.0° |
| C12 | N11 | C21 | C10 | 171.6° | 180.0° |
| C12 | N11 | C21 | C23 | 175.6° | 176.0° |
| N11 | C12 | C13 | C14 | 107.2° | 83.7° |
| C12 | N11 | C10 | C7 | 73.9° | 56.7° |
| C12 | N11 | C10 | H4 | 46.4° | 176.7° |
| C12 | N11 | C10 | H5 | 165.8° | 63.3° |
| N11 | C12 | H11 | H12 | 117.9° | 120.0° |
| N11 | C21 | C23 | C28 | 122.5° | 137.7° |
| N11 | C21 | C23 | C24 | 60.1° | 42.2° |
| C21 | N11 | C10 | C7 | 97.9° | 123.3° |
| C21 | N11 | C10 | H4 | 141.7° | 3.3° |
| C21 | N11 | C10 | H5 | 22.3° | 116.7° |
| C21 | N11 | C12 | H11 | 5.5° | 32.5° |
| C21 | N11 | C12 | H12 | 113.1° | 152.5° |
| C23 | C21 | N11 | C10 | 12.8° | 4.1° |
| C21 | C23 | C28 | C24 | 177.5° | 179.9° |
| C21 | C23 | C28 | C27 | 177.8° | 179.4° |
| C21 | C23 | C24 | C25 | 177.7° | 179.9° |
| C21 | C23 | C24 | H7 | 2.3° | 0.3° |
| C21 | C23 | C28 | H9 | 2.2° | 0.2° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H6 | 179.7° | 180.0° |
| C14 | C13 | C12 | H11 | 132.1° | 156.2° |
| C14 | C13 | C12 | H12 | 13.4° | 36.2° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 179.6° | 180.0° |
| N11 | C10 | C7 | H4 | 120.3° | 120.0° |
| N11 | C10 | C7 | H5 | 120.3° | 120.0° |
| N11 | C10 | C7 | C8 | 60.4° | 84.0° |
| N11 | C10 | C7 | C6 | 119.5° | 96.0° |
| N11 | C10 | H4 | H5 | 119.1° | 120.0° |
| C10 | N11 | C12 | H11 | 178.0° | 147.5° |
| C10 | N11 | C12 | H12 | 59.4° | 27.5° |
| C23 | C28 | C27 | H9 | 180.0° | 179.3° |
| C28 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C28 | C27 | F29 | 179.6° | 179.3° |
| C23 | C28 | C27 | C26 | 0.2° | 0.8° |
| C28 | C23 | C24 | H7 | 179.7° | 179.8° |
| C24 | C23 | C28 | C27 | 0.3° | 0.5° |
| C23 | C24 | C25 | H7 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.3° | 0.2° |
| C23 | C24 | C25 | F30 | 179.7° | 179.7° |
| C24 | C23 | C28 | H9 | 179.7° | 179.8° |
| C28 | C27 | F29 | C26 | 179.8° | 180.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.5° |
| C28 | C27 | C26 | H8 | 179.8° | 179.4° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C24 | C25 | C26 | F30 | 179.4° | 180.0° |
| C24 | C25 | C26 | H8 | 179.8° | 179.9° |
| F29 | C27 | C26 | C25 | 179.6° | 179.5° |
| F29 | C27 | C26 | H8 | 0.4° | 0.6° |
| F29 | C27 | C28 | H9 | 0.5° | 0.0° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C27 | C26 | C25 | F30 | 179.6° | 180.0° |
| C26 | C27 | C28 | H9 | 179.7° | 180.0° |
| C26 | C25 | C24 | H7 | 179.7° | 180.0° |
| F30 | C25 | C24 | H7 | 0.3° | 0.1° |
| F30 | C25 | C26 | H8 | 0.4° | 0.1° |
| C10 | C7 | C8 | C6 | 179.9° | 180.0° |
| C10 | C7 | C8 | N9 | 179.6° | 179.7° |
| C10 | C7 | C6 | C5 | 179.9° | 180.0° |
| C10 | C7 | C6 | H2 | 0.1° | 0.0° |
| C10 | C7 | C8 | H3 | 0.4° | 0.0° |
| C7 | C10 | H4 | H5 | 119.1° | 120.0° |
| C7 | C8 | N9 | H3 | 180.0° | 179.7° |
| C7 | C8 | N9 | C4 | 0.3° | 0.5° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C8 | C7 | C10 | H4 | 179.2° | 36.0° |
| C8 | C7 | C10 | H5 | 59.9° | 156.0° |
| N9 | C8 | C7 | C6 | 0.4° | 0.3° |
| C8 | N9 | C4 | C5 | 0.0° | 0.5° |
| C8 | N9 | C4 | C2 | 178.6° | 179.7° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.8° | 179.9° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C6 | C7 | C10 | H4 | 0.8° | 143.9° |
| C6 | C7 | C10 | H5 | 120.2° | 23.9° |
| N9 | C4 | C5 | C6 | 0.3° | 0.2° |
| N9 | C4 | C2 | O1 | 15.0° | 179.7° |
| N9 | C4 | C5 | C2 | 178.5° | 179.8° |
| N9 | C4 | C2 | O3 | 164.6° | 0.3° |
| N9 | C4 | C5 | H1 | 179.7° | 179.7° |
| C4 | N9 | C8 | H3 | 179.7° | 179.8° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 178.2° | 180.0° |
| O1 | C2 | C4 | C5 | 163.6° | 0.1° |
| O1 | C2 | C4 | O3 | 179.6° | 180.0° |
| O1 | C2 | O3 | H10 | 0.0° | 0.0° |
| C5 | C4 | C2 | O3 | 16.8° | 180.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C2 | C4 | C5 | H1 | 1.8° | 0.1° |
| C4 | C2 | O3 | H10 | 179.5° | 180.0° |
| H1 | C5 | C6 | H2 | 0.2° | 0.1° |
| H6 | C15 | C14 | H13 | 0.4° | 0.1° |
| H6 | C15 | C16 | H14 | 0.1° | 0.2° |
