A46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C16 | sing | 1.74Å | 1.62Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| C13 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.45Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.46Å | |
| O3 | C17 | sing | 1.43Å | 1.44Å | |
| C3 | C17 | sing | 1.53Å | 1.54Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C16 | C15 | 120.0° | 119.7° |
| CL1 | C16 | C14 | 117.7° | 119.8° |
| C16 | C15 | C13 | 116.3° | 120.7° |
| C15 | C16 | C14 | 122.3° | 120.5° |
| C16 | C15 | H15 | 121.9° | 119.7° |
| C15 | C13 | C11 | 122.7° | 119.8° |
| C15 | C13 | H13 | 118.6° | 120.2° |
| C13 | C15 | H15 | 121.9° | 119.7° |
| C16 | C14 | C12 | 121.6° | 119.9° |
| C16 | C14 | H14 | 119.2° | 120.0° |
| C13 | C11 | C12 | 120.0° | 119.5° |
| C13 | C11 | N2 | 134.3° | 133.2° |
| C11 | C13 | H13 | 118.6° | 120.1° |
| C14 | C12 | C11 | 117.0° | 119.7° |
| C14 | C12 | C8 | 131.9° | 133.3° |
| C12 | C14 | H14 | 119.2° | 120.1° |
| C12 | C11 | N2 | 105.7° | 107.3° |
| C11 | C12 | C8 | 111.1° | 107.0° |
| C11 | N2 | C7 | 110.1° | 108.8° |
| C11 | N2 | HN2 | 124.9° | 125.6° |
| C12 | C8 | C7 | 101.2° | 107.7° |
| C12 | C8 | H8 | 129.4° | 126.2° |
| N2 | C7 | C8 | 111.9° | 109.2° |
| N2 | C7 | C6 | 121.0° | 125.5° |
| C7 | N2 | HN2 | 124.9° | 125.6° |
| C8 | C7 | C6 | 127.1° | 125.4° |
| C7 | C8 | H8 | 129.4° | 126.1° |
| C7 | C6 | O1 | 119.3° | 120.0° |
| C7 | C6 | N1 | 120.1° | 120.0° |
| O1 | C6 | N1 | 120.6° | 120.0° |
| C6 | N1 | C4 | 125.4° | 120.0° |
| C6 | N1 | HN1 | 117.3° | 120.0° |
| N1 | C4 | C2 | 119.7° | 120.1° |
| N1 | C4 | C10 | 121.4° | 120.0° |
| C4 | N1 | HN1 | 117.3° | 120.0° |
| C2 | C4 | C10 | 118.9° | 119.9° |
| C4 | C2 | C1 | 120.6° | 119.9° |
| C4 | C2 | H2 | 119.7° | 120.0° |
| C4 | C10 | C9 | 121.3° | 119.9° |
| C4 | C10 | H10 | 119.4° | 120.0° |
| C2 | C1 | C5 | 120.0° | 120.1° |
| C1 | C2 | H2 | 119.7° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C10 | C9 | C5 | 117.8° | 120.1° |
| C10 | C9 | H9 | 121.1° | 119.9° |
| C9 | C10 | H10 | 119.3° | 120.1° |
| C1 | C5 | C9 | 121.4° | 120.2° |
| C1 | C5 | C3 | 119.3° | 119.9° |
| C5 | C1 | H1 | 120.0° | 119.9° |
| C9 | C5 | C3 | 119.2° | 119.9° |
| C5 | C9 | H9 | 121.1° | 120.0° |
| C5 | C3 | C17 | 110.5° | 109.4° |
| C5 | C3 | O2 | 107.5° | 109.5° |
| C5 | C3 | H3 | 111.7° | 109.5° |
| O3 | C17 | C3 | 109.8° | 109.5° |
| O3 | C17 | H17 | 109.3° | 109.5° |
| O3 | C17 | H17A | 109.3° | 109.4° |
| C17 | O3 | HO3 | 109.5° | 114.0° |
| C17 | C3 | O2 | 113.8° | 109.5° |
| C17 | C3 | H3 | 105.1° | 109.5° |
| C3 | C17 | H17 | 109.4° | 109.5° |
| C3 | C17 | H17A | 109.3° | 109.5° |
| O2 | C3 | H3 | 108.2° | 109.5° |
| C3 | O2 | HO2 | 109.5° | 114.1° |
| H17 | C17 | H17A | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C16 | C15 | C14 | 179.9° | 179.9° |
| CL1 | C16 | C15 | C13 | 179.9° | 180.0° |
| CL1 | C16 | C14 | C12 | 179.8° | 180.0° |
| CL1 | C16 | C14 | H14 | 0.2° | 0.1° |
| CL1 | C16 | C15 | H15 | 0.1° | 0.1° |
| C16 | C15 | C13 | H15 | 180.0° | 179.9° |
| C16 | C15 | C13 | C11 | 0.1° | 0.1° |
| C15 | C16 | C14 | C12 | 0.0° | 0.1° |
| C16 | C15 | C13 | H13 | 179.9° | 180.0° |
| C15 | C16 | C14 | H14 | 180.0° | 180.0° |
| C13 | C15 | C16 | C14 | 0.0° | 0.1° |
| C15 | C13 | C11 | H13 | 180.0° | 180.0° |
| C15 | C13 | C11 | C12 | 0.0° | 0.0° |
| C15 | C13 | C11 | N2 | 179.7° | 180.0° |
| C16 | C14 | C12 | H14 | 180.0° | 179.9° |
| C16 | C14 | C12 | C11 | 0.1° | 0.1° |
| C16 | C14 | C12 | C8 | 179.8° | 180.0° |
| C14 | C16 | C15 | H15 | 179.9° | 180.0° |
| C13 | C11 | C12 | C14 | 0.0° | 0.0° |
| C13 | C11 | C12 | N2 | 179.8° | 180.0° |
| C13 | C11 | C12 | C8 | 179.9° | 180.0° |
| C13 | C11 | N2 | C7 | 179.8° | 179.9° |
| C13 | C11 | N2 | HN2 | 0.2° | 0.2° |
| C11 | C13 | C15 | H15 | 179.9° | 180.0° |
| C14 | C12 | C11 | C8 | 179.9° | 180.0° |
| C14 | C12 | C11 | N2 | 179.8° | 180.0° |
| C14 | C12 | C8 | C7 | 179.8° | 179.9° |
| C14 | C12 | C8 | H8 | 0.2° | 0.2° |
| C12 | C11 | N2 | C7 | 0.1° | 0.1° |
| C11 | C12 | C8 | C7 | 0.1° | 0.1° |
| C12 | C11 | N2 | HN2 | 180.0° | 179.8° |
| C11 | C12 | C8 | H8 | 180.0° | 179.8° |
| C12 | C11 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C14 | H14 | 179.9° | 180.0° |
| N2 | C11 | C12 | C8 | 0.1° | 0.0° |
| C11 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C11 | N2 | C7 | C8 | 0.0° | 0.2° |
| C11 | N2 | C7 | C6 | 179.7° | 180.0° |
| N2 | C11 | C13 | H13 | 0.3° | 0.0° |
| C12 | C8 | C7 | N2 | 0.0° | 0.2° |
| C12 | C8 | C7 | H8 | 180.0° | 179.9° |
| C12 | C8 | C7 | C6 | 179.6° | 180.0° |
| C8 | C12 | C14 | H14 | 0.2° | 0.1° |
| N2 | C7 | C8 | C6 | 179.7° | 179.8° |
| N2 | C7 | C6 | O1 | 11.4° | 180.0° |
| N2 | C7 | C6 | N1 | 168.6° | 0.0° |
| N2 | C7 | C8 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | O1 | 168.3° | 0.3° |
| C8 | C7 | C6 | N1 | 11.8° | 179.8° |
| C8 | C7 | N2 | HN2 | 180.0° | 179.7° |
| C7 | C6 | O1 | N1 | 180.0° | 179.9° |
| C7 | C6 | N1 | C4 | 180.0° | 175.3° |
| C7 | C6 | N1 | HN1 | 0.0° | 4.5° |
| C6 | C7 | N2 | HN2 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 0.3° | 0.0° |
| O1 | C6 | N1 | C4 | 0.1° | 4.7° |
| O1 | C6 | N1 | HN1 | 180.0° | 175.4° |
| C6 | N1 | C4 | HN1 | 180.0° | 179.9° |
| C6 | N1 | C4 | C2 | 140.8° | 144.9° |
| C6 | N1 | C4 | C10 | 39.4° | 35.4° |
| N1 | C4 | C2 | C10 | 179.8° | 179.7° |
| N1 | C4 | C2 | C1 | 179.3° | 179.7° |
| N1 | C4 | C10 | C9 | 179.4° | 179.8° |
| N1 | C4 | C2 | H2 | 0.7° | 0.3° |
| N1 | C4 | C10 | H10 | 0.6° | 0.3° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C4 | C10 | C9 | 0.4° | 0.1° |
| C4 | C2 | C1 | C5 | 0.3° | 0.0° |
| C2 | C4 | N1 | HN1 | 39.2° | 35.0° |
| C4 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C4 | C10 | H10 | 179.6° | 180.0° |
| C10 | C4 | C2 | C1 | 0.5° | 0.0° |
| C4 | C10 | C9 | H10 | 180.0° | 179.9° |
| C4 | C10 | C9 | C5 | 0.2° | 0.1° |
| C10 | C4 | N1 | HN1 | 140.6° | 144.7° |
| C10 | C4 | C2 | H2 | 179.5° | 180.0° |
| C4 | C10 | C9 | H9 | 179.8° | 180.0° |
| C2 | C1 | C5 | H1 | 180.0° | 180.0° |
| C2 | C1 | C5 | C9 | 0.0° | 0.0° |
| C2 | C1 | C5 | C3 | 176.3° | 180.0° |
| C10 | C9 | C5 | C1 | 0.0° | 0.1° |
| C10 | C9 | C5 | H9 | 180.0° | 179.9° |
| C10 | C9 | C5 | C3 | 176.3° | 179.9° |
| C1 | C5 | C9 | C3 | 176.3° | 180.0° |
| C1 | C5 | C3 | C17 | 92.9° | 95.0° |
| C1 | C5 | C3 | O2 | 31.9° | 145.0° |
| C5 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C5 | C9 | H9 | 180.0° | 180.0° |
| C1 | C5 | C3 | H3 | 150.5° | 25.0° |
| C9 | C5 | C3 | C17 | 90.7° | 85.0° |
| C9 | C5 | C3 | O2 | 144.4° | 35.0° |
| C9 | C5 | C1 | H1 | 179.9° | 180.0° |
| C5 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C5 | C3 | H3 | 25.9° | 155.0° |
| C5 | C3 | C17 | O3 | 54.1° | 175.0° |
| C5 | C3 | C17 | O2 | 121.1° | 120.0° |
| C5 | C3 | C17 | H3 | 120.6° | 120.0° |
| C5 | C3 | O2 | H3 | 120.8° | 120.0° |
| C3 | C5 | C1 | H1 | 3.7° | 0.0° |
| C3 | C5 | C9 | H9 | 3.7° | 0.0° |
| C5 | C3 | C17 | H17 | 174.1° | 65.0° |
| C5 | C3 | C17 | H17A | 65.7° | 55.0° |
| C5 | C3 | O2 | HO2 | 29.5° | 60.0° |
| O3 | C17 | C3 | H17 | 120.0° | 120.0° |
| O3 | C17 | C3 | H17A | 119.9° | 120.0° |
| O3 | C17 | C3 | O2 | 67.0° | 65.0° |
| O3 | C17 | C3 | H3 | 174.8° | 55.0° |
| O3 | C17 | H17 | H17A | 119.8° | 119.9° |
| C17 | C3 | O2 | H3 | 116.4° | 120.0° |
| C3 | C17 | H17 | H17A | 119.9° | 120.1° |
| C17 | C3 | O2 | HO2 | 93.3° | 60.0° |
| C3 | C17 | O3 | HO3 | 77.0° | 180.0° |
| O2 | C3 | C17 | H17 | 53.0° | 55.0° |
| O2 | C3 | C17 | H17A | 173.1° | 175.0° |
| H13 | C13 | C15 | H15 | 0.1° | 0.1° |
| H2 | C2 | C1 | H1 | 0.3° | 0.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H3 | C3 | C17 | H17 | 65.2° | 175.0° |
| H3 | C3 | C17 | H17A | 54.9° | 65.0° |
| H3 | C3 | O2 | HO2 | 150.3° | 180.0° |
| H17 | C17 | O3 | HO3 | 163.0° | 59.9° |
| H17A | C17 | O3 | HO3 | 42.9° | 60.0° |
