A1JBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | doub | 1.21Å | 1.25Å | |
| O14 | C13 | sing | 1.34Å | 1.25Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C10 | sing | 1.51Å | 1.49Å | |
| S11 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S11 | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N8 | sing | 1.32Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.48Å | 1.48Å | |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL22 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| O14 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C13 | O14 | 124.7° | 120.0° |
| O15 | C13 | C12 | 117.3° | 120.0° |
| O14 | C13 | C12 | 118.0° | 120.0° |
| C13 | O14 | H12 | 109.5° | 117.0° |
| C13 | C12 | C10 | 114.0° | 109.5° |
| C13 | C12 | H6 | 108.3° | 109.5° |
| C13 | C12 | H7 | 108.3° | 109.5° |
| C12 | C10 | S11 | 116.2° | 125.9° |
| C12 | C10 | C9 | 134.8° | 125.9° |
| C10 | C12 | H6 | 108.3° | 109.5° |
| C10 | C12 | H7 | 108.3° | 109.5° |
| C10 | S11 | C7 | 90.4° | 90.0° |
| S11 | C10 | C9 | 108.9° | 108.2° |
| S11 | C7 | C4 | 121.7° | 125.3° |
| S11 | C7 | N8 | 113.9° | 109.4° |
| C10 | C9 | N8 | 115.6° | 115.4° |
| C10 | C9 | C16 | 126.5° | 122.3° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.8° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.3° |
| C2 | C1 | H1 | 120.1° | 119.8° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C3 | C4 | C7 | 120.6° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.7° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C1 | C6 | C5 | 120.3° | 120.1° |
| C6 | C1 | H1 | 120.1° | 119.9° |
| C1 | C6 | H5 | 119.9° | 119.9° |
| C7 | C4 | C5 | 120.5° | 120.2° |
| C4 | C7 | N8 | 124.2° | 125.3° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H4 | 119.8° | 120.1° |
| C7 | N8 | C9 | 111.2° | 117.1° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| N8 | C9 | C16 | 117.8° | 122.3° |
| C9 | C16 | C21 | 121.2° | 120.1° |
| C9 | C16 | C17 | 120.1° | 120.1° |
| C16 | C21 | C20 | 120.7° | 119.8° |
| C21 | C16 | C17 | 118.6° | 119.8° |
| C16 | C21 | H11 | 119.7° | 120.1° |
| C21 | C20 | C19 | 119.5° | 120.1° |
| C21 | C20 | H10 | 120.3° | 119.9° |
| C20 | C21 | H11 | 119.7° | 120.1° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H8 | 119.6° | 120.1° |
| C20 | C19 | C18 | 121.0° | 120.2° |
| C20 | C19 | CL22 | 119.5° | 119.9° |
| C19 | C20 | H10 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.1° |
| C18 | C17 | H8 | 119.6° | 120.0° |
| C17 | C18 | H9 | 120.3° | 120.0° |
| C18 | C19 | CL22 | 119.5° | 119.9° |
| C19 | C18 | H9 | 120.3° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | O14 | C12 | 179.8° | 179.9° |
| O15 | C13 | C12 | C10 | 0.1° | 0.0° |
| O15 | C13 | C12 | H6 | 120.7° | 120.0° |
| O15 | C13 | C12 | H7 | 120.6° | 120.0° |
| O15 | C13 | O14 | H12 | 0.0° | 0.0° |
| O14 | C13 | C12 | C10 | 179.9° | 180.0° |
| O14 | C13 | C12 | H6 | 59.5° | 60.0° |
| O14 | C13 | C12 | H7 | 59.2° | 60.0° |
| C13 | C12 | C10 | H6 | 120.7° | 120.0° |
| C13 | C12 | C10 | H7 | 120.6° | 120.0° |
| C13 | C12 | C10 | S11 | 114.9° | 89.9° |
| C13 | C12 | C10 | C9 | 63.1° | 90.1° |
| C13 | C12 | H6 | H7 | 117.9° | 120.0° |
| C12 | C13 | O14 | H12 | 179.8° | 179.9° |
| C12 | C10 | S11 | C9 | 178.5° | 179.9° |
| C12 | C10 | S11 | C7 | 178.3° | 179.9° |
| C12 | C10 | C9 | N8 | 177.9° | 180.0° |
| C12 | C10 | C9 | C16 | 2.9° | 0.1° |
| C10 | C12 | H6 | H7 | 118.0° | 120.0° |
| C10 | S11 | C7 | C4 | 175.5° | 180.0° |
| C10 | S11 | C7 | N8 | 0.1° | 0.2° |
| S11 | C10 | C9 | N8 | 0.2° | 0.1° |
| S11 | C10 | C9 | C16 | 179.0° | 179.8° |
| S11 | C10 | C12 | H6 | 5.8° | 30.1° |
| S11 | C10 | C12 | H7 | 124.5° | 150.1° |
| C7 | S11 | C10 | C9 | 0.2° | 0.2° |
| S11 | C7 | C4 | C3 | 147.9° | 179.7° |
| S11 | C7 | C4 | N8 | 175.2° | 179.7° |
| S11 | C7 | C4 | C5 | 31.0° | 0.3° |
| S11 | C7 | N8 | C9 | 0.0° | 0.2° |
| C10 | C9 | N8 | C7 | 0.1° | 0.1° |
| C10 | C9 | N8 | C16 | 179.3° | 179.9° |
| C10 | C9 | C16 | C21 | 7.3° | 35.1° |
| C10 | C9 | C16 | C17 | 173.5° | 145.1° |
| C9 | C10 | C12 | H6 | 176.2° | 150.0° |
| C9 | C10 | C12 | H7 | 57.5° | 30.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H5 | 179.9° | 179.8° |
| C3 | C4 | C7 | C5 | 178.9° | 180.0° |
| C3 | C4 | C7 | N8 | 27.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H4 | 179.9° | 179.9° |
| C7 | C4 | C5 | C6 | 178.8° | 180.0° |
| C4 | C7 | N8 | C9 | 175.5° | 180.0° |
| C7 | C4 | C3 | H3 | 1.3° | 0.1° |
| C7 | C4 | C5 | H4 | 1.2° | 0.1° |
| C5 | C4 | C7 | N8 | 153.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C7 | N8 | C9 | C16 | 179.1° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| N8 | C9 | C16 | C21 | 171.9° | 144.7° |
| N8 | C9 | C16 | C17 | 7.4° | 35.0° |
| C9 | C16 | C21 | C17 | 179.3° | 179.7° |
| C9 | C16 | C21 | C20 | 179.1° | 179.7° |
| C9 | C16 | C17 | C18 | 179.1° | 180.0° |
| C9 | C16 | C17 | H8 | 0.9° | 0.0° |
| C9 | C16 | C21 | H11 | 0.9° | 0.1° |
| C16 | C21 | C20 | H11 | 180.0° | 179.6° |
| C16 | C21 | C20 | C19 | 0.2° | 0.6° |
| C21 | C16 | C17 | C18 | 0.1° | 0.2° |
| C21 | C16 | C17 | H8 | 179.8° | 179.8° |
| C16 | C21 | C20 | H10 | 179.8° | 179.7° |
| C20 | C21 | C16 | C17 | 0.2° | 0.5° |
| C21 | C20 | C19 | H10 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.2° | 0.3° |
| C21 | C20 | C19 | CL22 | 179.9° | 179.7° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| C17 | C16 | C21 | H11 | 179.9° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | CL22 | 179.8° | 180.0° |
| C20 | C19 | C18 | H9 | 179.9° | 179.9° |
| C19 | C20 | C21 | H11 | 179.9° | 179.8° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL22 | 179.9° | 180.0° |
| C19 | C18 | C17 | H8 | 179.8° | 179.9° |
| C18 | C19 | C20 | H10 | 179.8° | 180.0° |
| CL22 | C19 | C18 | H9 | 0.1° | 0.0° |
| CL22 | C19 | C20 | H10 | 0.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H5 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.3° |
| H8 | C17 | C18 | H9 | 0.2° | 0.0° |
| H10 | C20 | C21 | H11 | 0.2° | 0.1° |
