A1ITV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O2 | doub | 1.21Å | 1.21Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C5 | sing | 1.40Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.36Å | 1.40Å | |
| C10 | N2 | sing | 1.37Å | 1.35Å | |
| N2 | C11 | sing | 1.34Å | 1.39Å | |
| C11 | O3 | doub | 1.22Å | 1.23Å | |
| C11 | N3 | sing | 1.34Å | 1.38Å | |
| N3 | C12 | sing | 1.35Å | 1.38Å | |
| C12 | O4 | doub | 1.22Å | 1.22Å | |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C15 | sing | 1.40Å | 1.45Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.75Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C26 | sing | 1.47Å | 1.47Å | |
| C5 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 1.46Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 125.2° | 125.9° |
| O1 | C1 | C26 | 127.0° | 125.9° |
| C1 | C2 | C3 | 104.3° | 105.3° |
| C2 | C1 | C26 | 107.6° | 108.1° |
| C1 | C2 | H2 | 110.7° | 110.3° |
| C1 | C2 | H1 | 110.8° | 110.3° |
| C2 | C3 | C4 | 107.5° | 110.1° |
| C2 | C3 | C21 | 104.9° | 106.3° |
| C2 | C3 | H3 | 112.3° | 110.2° |
| C3 | C2 | H2 | 110.8° | 110.3° |
| C3 | C2 | H1 | 110.7° | 110.2° |
| C3 | C4 | O2 | 121.1° | 120.0° |
| C3 | C4 | N1 | 117.2° | 120.0° |
| C4 | C3 | C21 | 106.4° | 110.1° |
| C4 | C3 | H3 | 112.7° | 110.1° |
| O2 | C4 | N1 | 121.6° | 120.0° |
| C4 | N1 | C5 | 129.0° | 120.0° |
| C4 | N1 | C15 | 117.2° | 120.0° |
| N1 | C5 | C6 | 119.0° | 119.9° |
| C5 | N1 | C15 | 113.8° | 120.0° |
| N1 | C5 | C14 | 120.1° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C6 | C5 | C14 | 120.2° | 120.1° |
| C5 | C6 | H4 | 120.2° | 119.9° |
| C6 | C7 | C8 | 121.4° | 119.9° |
| C7 | C6 | H4 | 120.2° | 120.0° |
| C6 | C7 | H5 | 119.3° | 120.0° |
| C7 | C8 | C9 | 118.5° | 120.0° |
| C7 | C8 | C13 | 118.0° | 119.9° |
| C8 | C7 | H5 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.8° |
| C9 | C8 | C13 | 123.4° | 120.0° |
| C8 | C9 | C12 | 122.3° | 120.9° |
| C9 | C10 | N2 | 121.4° | 119.5° |
| C10 | C9 | C12 | 118.5° | 118.3° |
| C9 | C10 | H6 | 119.3° | 120.2° |
| C10 | N2 | C11 | 122.3° | 121.3° |
| N2 | C10 | H6 | 119.3° | 120.3° |
| C10 | N2 | H7 | 118.8° | 119.3° |
| N2 | C11 | O3 | 122.6° | 119.0° |
| N2 | C11 | N3 | 116.4° | 121.9° |
| C11 | N2 | H7 | 118.9° | 119.4° |
| O3 | C11 | N3 | 121.0° | 119.1° |
| C11 | N3 | C12 | 125.7° | 120.3° |
| C11 | N3 | H8 | 117.1° | 119.8° |
| N3 | C12 | O4 | 118.3° | 120.7° |
| N3 | C12 | C9 | 115.6° | 118.7° |
| C12 | N3 | H8 | 117.1° | 119.9° |
| O4 | C12 | C9 | 126.0° | 120.6° |
| C8 | C13 | C14 | 121.0° | 119.9° |
| C8 | C13 | H9 | 119.5° | 120.1° |
| C13 | C14 | C5 | 119.7° | 120.1° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C14 | C13 | H9 | 119.5° | 120.0° |
| N1 | C15 | C16 | 119.0° | 120.0° |
| N1 | C15 | C20 | 120.3° | 120.1° |
| C15 | C16 | C17 | 119.0° | 119.9° |
| C16 | C15 | C20 | 120.5° | 119.9° |
| C15 | C16 | H11 | 120.5° | 120.1° |
| C16 | C17 | C18 | 121.1° | 120.1° |
| C17 | C16 | H11 | 120.5° | 120.0° |
| C16 | C17 | H12 | 119.4° | 120.0° |
| C17 | C18 | C19 | 119.1° | 120.1° |
| C18 | C17 | H12 | 119.4° | 119.9° |
| C17 | C18 | H13 | 120.4° | 119.9° |
| C18 | C19 | CL1 | 119.6° | 120.0° |
| C18 | C19 | C20 | 121.0° | 120.0° |
| C19 | C18 | H13 | 120.4° | 119.9° |
| CL1 | C19 | C20 | 119.3° | 120.0° |
| C19 | C20 | C15 | 119.1° | 120.0° |
| C19 | C20 | H14 | 120.5° | 120.0° |
| C3 | C21 | C22 | 129.8° | 130.5° |
| C3 | C21 | C26 | 109.5° | 109.6° |
| C21 | C3 | H3 | 112.6° | 110.1° |
| C21 | C22 | C23 | 118.4° | 120.4° |
| C22 | C21 | C26 | 120.7° | 119.9° |
| C21 | C22 | H15 | 120.8° | 119.8° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H15 | 120.8° | 119.8° |
| C22 | C23 | H16 | 119.9° | 119.9° |
| C23 | C24 | C25 | 122.0° | 120.2° |
| C24 | C23 | H16 | 120.0° | 119.9° |
| C23 | C24 | H17 | 119.0° | 119.9° |
| C24 | C25 | C26 | 117.5° | 120.1° |
| C25 | C24 | H17 | 119.0° | 119.9° |
| C24 | C25 | H18 | 121.3° | 120.0° |
| C25 | C26 | C1 | 128.5° | 130.0° |
| C25 | C26 | C21 | 121.3° | 119.3° |
| C26 | C25 | H18 | 121.2° | 120.0° |
| C1 | C26 | C21 | 110.2° | 110.6° |
| C5 | C14 | H10 | 120.1° | 119.9° |
| C15 | C20 | H14 | 120.4° | 120.0° |
| H2 | C2 | H1 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C26 | 174.7° | 180.0° |
| O1 | C1 | C2 | C3 | 167.4° | 180.0° |
| O1 | C1 | C26 | C25 | 5.0° | 0.0° |
| O1 | C1 | C26 | C21 | 174.2° | 180.0° |
| O1 | C1 | C2 | H2 | 73.4° | 61.0° |
| O1 | C1 | C2 | H1 | 48.2° | 61.1° |
| C1 | C2 | C3 | H2 | 119.1° | 119.0° |
| C1 | C2 | C3 | H1 | 119.2° | 118.9° |
| C1 | C2 | C3 | C4 | 95.1° | 119.2° |
| C1 | C2 | C3 | C21 | 17.9° | 0.0° |
| C2 | C1 | C26 | C25 | 169.6° | 180.0° |
| C2 | C1 | C26 | C21 | 11.2° | 0.0° |
| C1 | C2 | C3 | H3 | 140.4° | 119.2° |
| C1 | C2 | H2 | H1 | 122.4° | 122.1° |
| C2 | C3 | C4 | C21 | 112.0° | 116.8° |
| C2 | C3 | C4 | H3 | 124.2° | 121.6° |
| C2 | C3 | C4 | O2 | 51.0° | 118.6° |
| C2 | C3 | C4 | N1 | 123.9° | 61.7° |
| C2 | C3 | C21 | H3 | 122.4° | 119.3° |
| C2 | C3 | C21 | C22 | 167.7° | 180.0° |
| C3 | C2 | C1 | C26 | 17.9° | 0.0° |
| C2 | C3 | C21 | C26 | 11.9° | 0.0° |
| C3 | C2 | H2 | H1 | 122.4° | 122.0° |
| C3 | C4 | O2 | N1 | 174.7° | 179.8° |
| C3 | C4 | N1 | C5 | 18.3° | 175.2° |
| C3 | C4 | N1 | C15 | 160.8° | 4.9° |
| C4 | C3 | C21 | H3 | 123.9° | 121.5° |
| C4 | C3 | C21 | C22 | 78.5° | 60.8° |
| C4 | C3 | C21 | C26 | 101.9° | 119.2° |
| C4 | C3 | C2 | H2 | 145.8° | 0.2° |
| C4 | C3 | C2 | H1 | 24.1° | 121.9° |
| O2 | C4 | N1 | C5 | 166.8° | 5.1° |
| O2 | C4 | N1 | C15 | 14.1° | 174.9° |
| O2 | C4 | C3 | C21 | 60.9° | 1.8° |
| O2 | C4 | C3 | H3 | 175.3° | 119.8° |
| C4 | N1 | C5 | C15 | 179.1° | 180.0° |
| C4 | N1 | C5 | C6 | 113.0° | 172.0° |
| C4 | N1 | C15 | C16 | 92.2° | 112.7° |
| N1 | C4 | C3 | C21 | 124.2° | 178.5° |
| C4 | N1 | C5 | C14 | 76.4° | 8.1° |
| C4 | N1 | C15 | C20 | 93.5° | 67.6° |
| N1 | C4 | C3 | H3 | 0.3° | 60.0° |
| N1 | C5 | C6 | C14 | 170.6° | 179.9° |
| N1 | C5 | C6 | C7 | 174.2° | 180.0° |
| N1 | C5 | C14 | C13 | 173.6° | 179.7° |
| C5 | N1 | C15 | C16 | 88.6° | 67.3° |
| C5 | N1 | C15 | C20 | 85.7° | 112.4° |
| N1 | C5 | C14 | H10 | 6.4° | 0.1° |
| N1 | C5 | C6 | H4 | 5.8° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.7° | 0.0° |
| C6 | C5 | C14 | C13 | 3.1° | 0.4° |
| C6 | C5 | N1 | C15 | 66.1° | 8.1° |
| C6 | C5 | C14 | H10 | 176.9° | 180.0° |
| C5 | C6 | C7 | H5 | 177.3° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.4° | 180.0° |
| C6 | C7 | C8 | C13 | 1.1° | 0.3° |
| C7 | C6 | C5 | C14 | 3.6° | 0.1° |
| C7 | C8 | C9 | C13 | 178.5° | 179.8° |
| C7 | C8 | C9 | C10 | 42.0° | 115.0° |
| C7 | C8 | C13 | C14 | 0.6° | 0.6° |
| C7 | C8 | C9 | C12 | 139.1° | 64.8° |
| C8 | C7 | C6 | H4 | 177.4° | 180.0° |
| C7 | C8 | C13 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | C12 | 178.9° | 179.8° |
| C8 | C9 | C10 | N2 | 179.6° | 180.0° |
| C8 | C9 | C12 | N3 | 179.4° | 180.0° |
| C8 | C9 | C12 | O4 | 2.9° | 0.2° |
| C9 | C8 | C13 | C14 | 177.9° | 179.6° |
| C9 | C8 | C7 | H5 | 2.6° | 0.0° |
| C8 | C9 | C10 | H6 | 0.4° | 0.2° |
| C9 | C8 | C13 | H9 | 2.1° | 0.3° |
| C9 | C10 | N2 | H6 | 180.0° | 179.8° |
| C9 | C10 | N2 | C11 | 0.5° | 0.1° |
| C10 | C9 | C12 | N3 | 1.7° | 0.2° |
| C10 | C9 | C12 | O4 | 178.2° | 180.0° |
| C10 | C9 | C8 | C13 | 136.5° | 64.7° |
| C9 | C10 | N2 | H7 | 179.5° | 180.0° |
| C10 | N2 | C11 | H7 | 180.0° | 179.9° |
| C10 | N2 | C11 | O3 | 179.9° | 179.9° |
| C10 | N2 | C11 | N3 | 0.1° | 0.1° |
| N2 | C10 | C9 | C12 | 1.5° | 0.2° |
| N2 | C11 | O3 | N3 | 179.8° | 179.8° |
| N2 | C11 | N3 | C12 | 0.3° | 0.1° |
| C11 | N2 | C10 | H6 | 179.5° | 179.9° |
| N2 | C11 | N3 | H8 | 179.7° | 179.8° |
| O3 | C11 | N3 | C12 | 179.5° | 180.0° |
| O3 | C11 | N2 | H7 | 0.1° | 0.0° |
| O3 | C11 | N3 | H8 | 0.5° | 0.1° |
| C11 | N3 | C12 | H8 | 180.0° | 179.9° |
| C11 | N3 | C12 | O4 | 177.9° | 179.8° |
| C11 | N3 | C12 | C9 | 1.2° | 0.0° |
| N3 | C11 | N2 | H7 | 179.9° | 179.8° |
| N3 | C12 | O4 | C9 | 176.4° | 179.8° |
| O4 | C12 | N3 | H8 | 2.1° | 0.3° |
| C8 | C13 | C14 | H9 | 180.0° | 179.4° |
| C8 | C13 | C14 | C5 | 1.6° | 0.7° |
| C13 | C8 | C9 | C12 | 42.4° | 115.5° |
| C8 | C13 | C14 | H10 | 178.4° | 179.8° |
| C13 | C8 | C7 | H5 | 178.8° | 179.7° |
| C13 | C14 | C5 | H10 | 180.0° | 179.6° |
| N1 | C15 | C16 | C20 | 174.3° | 179.7° |
| N1 | C15 | C16 | C17 | 179.6° | 180.0° |
| N1 | C15 | C20 | C19 | 177.1° | 179.7° |
| C15 | N1 | C5 | C14 | 104.5° | 171.8° |
| N1 | C15 | C16 | H11 | 0.4° | 0.0° |
| N1 | C15 | C20 | H14 | 2.9° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 4.5° | 0.1° |
| C16 | C15 | C20 | C19 | 2.9° | 0.6° |
| C15 | C16 | C17 | H12 | 175.5° | 180.0° |
| C16 | C15 | C20 | H14 | 177.1° | 179.7° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.1° |
| C17 | C16 | C15 | C20 | 5.3° | 0.3° |
| C16 | C17 | C18 | H13 | 178.8° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL1 | 178.6° | 180.0° |
| C17 | C18 | C19 | C20 | 1.3° | 0.3° |
| C18 | C17 | C16 | H11 | 175.5° | 180.0° |
| C18 | C19 | CL1 | C20 | 177.4° | 179.8° |
| C18 | C19 | C20 | C15 | 0.5° | 0.6° |
| C19 | C18 | C17 | H12 | 178.8° | 180.0° |
| C18 | C19 | C20 | H14 | 179.5° | 179.7° |
| CL1 | C19 | C20 | C15 | 177.8° | 179.6° |
| CL1 | C19 | C18 | H13 | 1.4° | 0.1° |
| CL1 | C19 | C20 | H14 | 2.2° | 0.0° |
| C19 | C20 | C15 | H14 | 180.0° | 179.7° |
| C20 | C19 | C18 | H13 | 178.7° | 179.7° |
| C3 | C21 | C22 | C26 | 179.6° | 180.0° |
| C3 | C21 | C22 | C23 | 178.2° | 180.0° |
| C3 | C21 | C26 | C25 | 178.6° | 180.0° |
| C3 | C21 | C26 | C1 | 0.7° | 0.0° |
| C21 | C3 | C2 | H2 | 101.3° | 119.0° |
| C21 | C3 | C2 | H1 | 137.0° | 118.9° |
| C3 | C21 | C22 | H15 | 1.8° | 0.1° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.3° | 0.0° |
| C22 | C21 | C26 | C25 | 1.8° | 0.0° |
| C22 | C21 | C26 | C1 | 179.0° | 180.0° |
| C22 | C21 | C3 | H3 | 45.4° | 60.7° |
| C21 | C22 | C23 | H16 | 177.7° | 180.0° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.9° | 0.0° |
| C23 | C22 | C21 | C26 | 2.2° | 0.0° |
| C22 | C23 | C24 | H17 | 178.1° | 179.9° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.3° | 0.0° |
| C24 | C23 | C22 | H15 | 177.7° | 179.9° |
| C23 | C24 | C25 | H18 | 178.7° | 179.9° |
| C24 | C25 | C26 | H18 | 180.0° | 179.9° |
| C24 | C25 | C26 | C1 | 179.6° | 180.0° |
| C24 | C25 | C26 | C21 | 1.3° | 0.0° |
| C25 | C24 | C23 | H16 | 178.1° | 180.0° |
| C25 | C26 | C1 | C21 | 179.2° | 180.0° |
| C26 | C25 | C24 | H17 | 178.7° | 179.9° |
| C26 | C1 | C2 | H2 | 101.3° | 119.0° |
| C26 | C1 | C2 | H1 | 137.1° | 118.9° |
| C1 | C26 | C25 | H18 | 0.4° | 0.0° |
| C14 | C5 | C6 | H4 | 176.4° | 180.0° |
| C5 | C14 | C13 | H9 | 178.4° | 180.0° |
| C20 | C15 | C16 | H11 | 174.7° | 179.7° |
| C26 | C21 | C3 | H3 | 134.3° | 119.3° |
| C26 | C21 | C22 | H15 | 177.8° | 180.0° |
| C21 | C26 | C25 | H18 | 178.8° | 180.0° |
| C12 | C9 | C10 | H6 | 178.5° | 180.0° |
| C9 | C12 | N3 | H8 | 178.8° | 179.9° |
| H10 | C14 | C13 | H9 | 1.5° | 0.4° |
| H4 | C6 | C7 | H5 | 2.7° | 0.0° |
| H6 | C10 | N2 | H7 | 0.5° | 0.2° |
| H3 | C3 | C2 | H2 | 21.3° | 121.8° |
| H3 | C3 | C2 | H1 | 100.4° | 0.3° |
| H11 | C16 | C17 | H12 | 4.5° | 0.0° |
| H12 | C17 | C18 | H13 | 1.2° | 0.1° |
| H15 | C22 | C23 | H16 | 2.3° | 0.0° |
| H16 | C23 | C24 | H17 | 1.9° | 0.1° |
| H17 | C24 | C25 | H18 | 1.3° | 0.0° |
