A1CLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| CL1 | C18 | sing | 1.74Å | 1.74Å | |
| C4 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.39Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C3 | doub | 1.35Å | 1.38Å | |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C15 | C14 | sing | 1.48Å | 1.47Å | |
| C12 | C14 | sing | 1.47Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C13 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C21 | sing | 1.46Å | 1.45Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.9° | 120.8° |
| C7 | C6 | C5 | 119.5° | 120.6° |
| C7 | C6 | H1 | 120.2° | 119.7° |
| C6 | C7 | H2 | 120.1° | 119.6° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C8 | C7 | H2 | 120.0° | 119.6° |
| C7 | C8 | H3 | 119.3° | 120.0° |
| C6 | C5 | C10 | 120.8° | 118.3° |
| C6 | C5 | N1 | 125.4° | 128.7° |
| C5 | C6 | H1 | 120.2° | 119.7° |
| C8 | C9 | C10 | 118.6° | 120.1° |
| C9 | C8 | H3 | 119.3° | 120.0° |
| C8 | C9 | H13 | 120.7° | 119.9° |
| C10 | C5 | N1 | 113.8° | 113.0° |
| C5 | C10 | C9 | 119.7° | 120.3° |
| C5 | C10 | S1 | 107.5° | 108.5° |
| C5 | N1 | C4 | 113.7° | 117.8° |
| C9 | C10 | S1 | 132.8° | 131.2° |
| C10 | C9 | H13 | 120.7° | 120.0° |
| C10 | S1 | C4 | 92.8° | 90.5° |
| N1 | C4 | S1 | 111.8° | 110.3° |
| N1 | C4 | C3 | 125.6° | 124.8° |
| CL1 | C18 | C19 | 119.0° | 119.9° |
| CL1 | C18 | C17 | 119.7° | 119.9° |
| S1 | C4 | C3 | 122.5° | 124.9° |
| C4 | C3 | C11 | 121.9° | 120.0° |
| C4 | C3 | C2 | 115.3° | 120.0° |
| C19 | C18 | C17 | 121.3° | 120.2° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C18 | C19 | H16 | 120.4° | 119.9° |
| C18 | C17 | C16 | 119.1° | 120.1° |
| C18 | C17 | H5 | 120.5° | 120.0° |
| C19 | C20 | C15 | 121.0° | 119.9° |
| C19 | C20 | H6 | 119.5° | 120.0° |
| C20 | C19 | H16 | 120.4° | 120.0° |
| C17 | C16 | C15 | 121.0° | 119.9° |
| C16 | C17 | H5 | 120.5° | 119.9° |
| C17 | C16 | H15 | 119.5° | 120.1° |
| C3 | C11 | C12 | 129.4° | 120.0° |
| C11 | C3 | C2 | 122.7° | 120.0° |
| C3 | C11 | H14 | 115.3° | 120.0° |
| C11 | C12 | C14 | 127.6° | 126.7° |
| C11 | C12 | C13 | 127.9° | 126.9° |
| C12 | C11 | H14 | 115.3° | 120.0° |
| C16 | C15 | C20 | 118.4° | 119.7° |
| C16 | C15 | C14 | 121.5° | 120.1° |
| C15 | C16 | H15 | 119.5° | 120.0° |
| C20 | C15 | C14 | 120.1° | 120.1° |
| C15 | C20 | H6 | 119.5° | 120.1° |
| C3 | C2 | C1 | 108.9° | 109.5° |
| C3 | C2 | H11 | 109.6° | 109.5° |
| C3 | C2 | H12 | 109.6° | 109.5° |
| O2 | C1 | C2 | 118.1° | 120.0° |
| O2 | C1 | O1 | 124.0° | 120.0° |
| C15 | C14 | C12 | 131.1° | 126.5° |
| C15 | C14 | N3 | 119.1° | 126.5° |
| C14 | C12 | C13 | 104.4° | 106.4° |
| C12 | C14 | N3 | 109.8° | 107.0° |
| C12 | C13 | N2 | 107.9° | 107.8° |
| C12 | C13 | H4 | 126.1° | 126.0° |
| C14 | N3 | N2 | 106.1° | 109.1° |
| C2 | C1 | O1 | 117.9° | 120.0° |
| C1 | C2 | H11 | 109.6° | 109.4° |
| C1 | C2 | H12 | 109.6° | 109.4° |
| C1 | O1 | H10 | 109.5° | 117.0° |
| C13 | N2 | N3 | 111.7° | 109.6° |
| C13 | N2 | C21 | 128.1° | 125.2° |
| N2 | C13 | H4 | 126.0° | 126.1° |
| N3 | N2 | C21 | 120.1° | 125.2° |
| N2 | C21 | H7 | 109.5° | 109.5° |
| N2 | C21 | H8 | 109.5° | 109.5° |
| N2 | C21 | H9 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.4° | 109.4° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C6 | C5 | C10 | 0.9° | 0.0° |
| C7 | C6 | C5 | N1 | 179.2° | 180.0° |
| C6 | C7 | C8 | H3 | 178.7° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C6 | H1 | 178.6° | 180.0° |
| C7 | C8 | C9 | H13 | 179.3° | 180.0° |
| C6 | C5 | C10 | N1 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.1° |
| C6 | C5 | C10 | S1 | 179.8° | 180.0° |
| C6 | C5 | N1 | C4 | 176.0° | 180.0° |
| C5 | C6 | C7 | H2 | 178.6° | 179.9° |
| C8 | C9 | C10 | C5 | 0.1° | 0.1° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | S1 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 178.7° | 179.9° |
| C5 | C10 | C9 | S1 | 179.9° | 179.9° |
| C10 | C5 | N1 | C4 | 4.1° | 0.1° |
| C5 | C10 | S1 | C4 | 3.0° | 0.0° |
| C10 | C5 | C6 | H1 | 179.1° | 180.0° |
| C5 | C10 | C9 | H13 | 179.9° | 179.9° |
| N1 | C5 | C10 | C9 | 179.8° | 180.0° |
| N1 | C5 | C10 | S1 | 0.1° | 0.1° |
| C5 | N1 | C4 | S1 | 6.4° | 0.0° |
| C5 | N1 | C4 | C3 | 175.3° | 179.9° |
| N1 | C5 | C6 | H1 | 0.8° | 0.0° |
| C9 | C10 | S1 | C4 | 176.9° | 179.9° |
| C10 | C9 | C8 | H3 | 179.3° | 180.0° |
| C10 | S1 | C4 | N1 | 5.5° | 0.0° |
| C10 | S1 | C4 | C3 | 176.1° | 180.0° |
| S1 | C10 | C9 | H13 | 0.0° | 0.0° |
| N1 | C4 | S1 | C3 | 178.4° | 180.0° |
| N1 | C4 | C3 | C11 | 39.7° | 0.0° |
| N1 | C4 | C3 | C2 | 137.9° | 180.0° |
| CL1 | C18 | C19 | C17 | 179.8° | 179.8° |
| CL1 | C18 | C19 | C20 | 179.7° | 180.0° |
| CL1 | C18 | C17 | C16 | 179.9° | 180.0° |
| CL1 | C18 | C17 | H5 | 0.2° | 0.0° |
| CL1 | C18 | C19 | H16 | 0.3° | 0.2° |
| S1 | C4 | C3 | C11 | 142.1° | 180.0° |
| S1 | C4 | C3 | C2 | 40.3° | 0.1° |
| C4 | C3 | C11 | C2 | 177.4° | 179.9° |
| C4 | C3 | C11 | C12 | 173.0° | 174.8° |
| C4 | C3 | C2 | C1 | 68.5° | 83.6° |
| C4 | C3 | C2 | H11 | 51.3° | 156.5° |
| C4 | C3 | C2 | H12 | 171.5° | 36.4° |
| C4 | C3 | C11 | H14 | 7.0° | 5.1° |
| C18 | C19 | C20 | H16 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.0° | 0.2° |
| C18 | C19 | C20 | C15 | 0.4° | 0.1° |
| C19 | C18 | C17 | H5 | 180.0° | 179.8° |
| C18 | C19 | C20 | H6 | 179.7° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C19 | C20 | C15 | C16 | 0.4° | 0.3° |
| C19 | C20 | C15 | H6 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 179.6° | 180.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C17 | C16 | C15 | C14 | 179.4° | 180.0° |
| C3 | C11 | C12 | H14 | 180.0° | 179.9° |
| C3 | C11 | C12 | C14 | 144.4° | 147.3° |
| C3 | C11 | C12 | C13 | 35.9° | 32.7° |
| C11 | C3 | C2 | C1 | 109.0° | 96.5° |
| C11 | C3 | C2 | H11 | 131.1° | 23.5° |
| C11 | C3 | C2 | H12 | 10.9° | 143.5° |
| C12 | C11 | C3 | C2 | 4.4° | 5.3° |
| C11 | C12 | C14 | C15 | 0.0° | 0.1° |
| C11 | C12 | C14 | C13 | 179.7° | 180.0° |
| C11 | C12 | C14 | N3 | 179.7° | 180.0° |
| C11 | C12 | C13 | N2 | 179.6° | 180.0° |
| C11 | C12 | C13 | H4 | 0.4° | 0.0° |
| C16 | C15 | C20 | C14 | 179.2° | 179.7° |
| C16 | C15 | C14 | C12 | 34.8° | 34.7° |
| C16 | C15 | C14 | N3 | 145.0° | 145.2° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C16 | C15 | C20 | H6 | 179.6° | 179.7° |
| C20 | C15 | C14 | C12 | 146.1° | 145.0° |
| C20 | C15 | C14 | N3 | 34.2° | 35.0° |
| C20 | C15 | C16 | H15 | 179.8° | 179.8° |
| C15 | C20 | C19 | H16 | 179.6° | 179.8° |
| C3 | C2 | C1 | O2 | 37.3° | 0.0° |
| C3 | C2 | C1 | H11 | 119.9° | 120.0° |
| C3 | C2 | C1 | H12 | 119.9° | 120.0° |
| C3 | C2 | C1 | O1 | 142.9° | 180.0° |
| C3 | C2 | H11 | H12 | 120.2° | 120.1° |
| C2 | C3 | C11 | H14 | 175.6° | 174.8° |
| O2 | C1 | C2 | O1 | 179.8° | 180.0° |
| O2 | C1 | O1 | H10 | 0.0° | 0.0° |
| O2 | C1 | C2 | H11 | 157.2° | 120.0° |
| O2 | C1 | C2 | H12 | 82.6° | 120.0° |
| C15 | C14 | C12 | N3 | 179.8° | 179.9° |
| C15 | C14 | C12 | C13 | 179.7° | 180.0° |
| C15 | C14 | N3 | N2 | 180.0° | 179.9° |
| C14 | C15 | C20 | H6 | 0.5° | 0.0° |
| C14 | C15 | C16 | H15 | 0.7° | 0.1° |
| C14 | C12 | C13 | N2 | 0.7° | 0.0° |
| C12 | C14 | N3 | N2 | 0.2° | 0.0° |
| C14 | C12 | C13 | H4 | 179.3° | 179.9° |
| C14 | C12 | C11 | H14 | 35.6° | 32.8° |
| C13 | C12 | C14 | N3 | 0.5° | 0.0° |
| C12 | C13 | N2 | H4 | 180.0° | 180.0° |
| C12 | C13 | N2 | N3 | 0.6° | 0.0° |
| C12 | C13 | N2 | C21 | 179.6° | 179.9° |
| C13 | C12 | C11 | H14 | 144.1° | 147.1° |
| C14 | N3 | N2 | C13 | 0.3° | 0.0° |
| C14 | N3 | N2 | C21 | 179.3° | 180.0° |
| C2 | C1 | O1 | H10 | 179.8° | 180.0° |
| C1 | C2 | H11 | H12 | 120.3° | 119.9° |
| O1 | C1 | C2 | H11 | 23.0° | 60.0° |
| O1 | C1 | C2 | H12 | 97.2° | 59.9° |
| C13 | N2 | N3 | C21 | 179.1° | 180.0° |
| C13 | N2 | C21 | H7 | 178.9° | 90.1° |
| C13 | N2 | C21 | H8 | 58.9° | 30.0° |
| C13 | N2 | C21 | H9 | 61.1° | 150.0° |
| N3 | N2 | C13 | H4 | 179.4° | 179.9° |
| N3 | N2 | C21 | H7 | 0.0° | 90.0° |
| N3 | N2 | C21 | H8 | 120.0° | 150.0° |
| N3 | N2 | C21 | H9 | 120.0° | 29.9° |
| C21 | N2 | C13 | H4 | 0.4° | 0.1° |
| N2 | C21 | H7 | H8 | 120.0° | 120.1° |
| N2 | C21 | H7 | H9 | 120.0° | 119.9° |
| N2 | C21 | H8 | H9 | 120.0° | 120.0° |
| H1 | C6 | C7 | H2 | 1.4° | 0.0° |
| H2 | C7 | C8 | H3 | 1.3° | 0.1° |
| H3 | C8 | C9 | H13 | 0.7° | 0.0° |
| H5 | C17 | C16 | H15 | 0.0° | 0.0° |
| H6 | C20 | C19 | H16 | 0.4° | 0.2° |
| H7 | C21 | H8 | H9 | 120.0° | 119.9° |
