A1ATR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O4 | sing | 1.36Å | 1.42Å | |
| C6 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| O4 | C20 | sing | 1.36Å | 1.41Å | |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.75Å | |
| C15 | C14 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.34Å | |
| C17 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | S2 | sing | 1.78Å | 1.75Å | |
| C13 | C1 | sing | 1.47Å | 1.50Å | |
| S2 | C2 | sing | 1.77Å | 1.76Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.64Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.31Å | 1.36Å | |
| C2 | N1 | doub | 1.31Å | 1.32Å | |
| C2 | N2 | sing | 1.37Å | 1.31Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 119.1° | 120.1° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H16 | 120.4° | 119.9° |
| C24 | C25 | H17 | 119.8° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.1° |
| C24 | C23 | H15 | 119.4° | 120.0° |
| C23 | C24 | H16 | 120.5° | 120.0° |
| C25 | C26 | C21 | 120.5° | 119.9° |
| C26 | C25 | H17 | 119.8° | 120.0° |
| C25 | C26 | H18 | 119.7° | 120.0° |
| C9 | C8 | C7 | 121.4° | 121.0° |
| C8 | C9 | C10 | 120.3° | 121.0° |
| C9 | C8 | H5 | 119.3° | 119.5° |
| C8 | C9 | H6 | 119.9° | 119.5° |
| C8 | C7 | C6 | 120.1° | 119.7° |
| C8 | C7 | H4 | 119.9° | 120.2° |
| C7 | C8 | H5 | 119.3° | 119.5° |
| C9 | C10 | C11 | 120.0° | 119.6° |
| C10 | C9 | H6 | 119.8° | 119.5° |
| C9 | C10 | H7 | 120.0° | 120.2° |
| C23 | C22 | C21 | 119.2° | 119.9° |
| C23 | C22 | H14 | 120.4° | 120.1° |
| C22 | C23 | H15 | 119.4° | 119.9° |
| C7 | C6 | C11 | 117.8° | 119.4° |
| C7 | C6 | C5 | 123.0° | 121.3° |
| C6 | C7 | H4 | 119.9° | 120.2° |
| C26 | C21 | C22 | 119.6° | 119.9° |
| C26 | C21 | O4 | 116.7° | 120.0° |
| C21 | C26 | H18 | 119.7° | 120.1° |
| C10 | C11 | C6 | 120.4° | 119.4° |
| C10 | C11 | C12 | 121.0° | 121.2° |
| C11 | C10 | H7 | 120.0° | 120.2° |
| C22 | C21 | O4 | 123.7° | 120.0° |
| C21 | C22 | H14 | 120.4° | 120.0° |
| C21 | O4 | C20 | 119.0° | 118.0° |
| C11 | C6 | C5 | 119.1° | 119.3° |
| C6 | C11 | C12 | 118.6° | 119.4° |
| C6 | C5 | C4 | 120.9° | 119.6° |
| C6 | C5 | H3 | 119.5° | 120.2° |
| C11 | C12 | C3 | 121.4° | 119.6° |
| C11 | C12 | H8 | 119.3° | 120.2° |
| O4 | C20 | C19 | 119.8° | 120.2° |
| O4 | C20 | C15 | 119.3° | 120.2° |
| C5 | C4 | C3 | 119.1° | 121.0° |
| C5 | C4 | H1 | 120.4° | 119.5° |
| C4 | C5 | H3 | 119.5° | 120.2° |
| C12 | C3 | C4 | 120.7° | 121.0° |
| C12 | C3 | S1 | 117.3° | 119.5° |
| C3 | C12 | H8 | 119.3° | 120.2° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C20 | C15 | 120.6° | 119.6° |
| C20 | C19 | H13 | 120.2° | 119.9° |
| C19 | C18 | C17 | 120.6° | 120.5° |
| C19 | C18 | H12 | 119.7° | 119.7° |
| C18 | C19 | H13 | 120.2° | 120.0° |
| C20 | C15 | C14 | 120.7° | 120.2° |
| C20 | C15 | C16 | 117.9° | 119.6° |
| C18 | C17 | C16 | 120.0° | 120.3° |
| C18 | C17 | H11 | 120.0° | 119.9° |
| C17 | C18 | H12 | 119.7° | 119.8° |
| C4 | C3 | S1 | 121.9° | 119.5° |
| C3 | C4 | H1 | 120.4° | 119.6° |
| C3 | S1 | O2 | 108.9° | 106.4° |
| C3 | S1 | N2 | 104.6° | 107.3° |
| C3 | S1 | O3 | 106.4° | 106.4° |
| C14 | C15 | C16 | 121.3° | 120.2° |
| C15 | C14 | C13 | 129.7° | 120.0° |
| C15 | C14 | H2 | 115.2° | 120.0° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H10 | 119.4° | 120.1° |
| C14 | C13 | S2 | 127.8° | 128.2° |
| C14 | C13 | C1 | 124.5° | 128.2° |
| C13 | C14 | H2 | 115.2° | 120.0° |
| C17 | C16 | H10 | 119.3° | 120.0° |
| C16 | C17 | H11 | 120.0° | 119.8° |
| S2 | C13 | C1 | 107.7° | 103.6° |
| C13 | S2 | C2 | 90.0° | 94.3° |
| C13 | C1 | O1 | 123.1° | 122.7° |
| C13 | C1 | N1 | 113.7° | 114.7° |
| S2 | C2 | N1 | 115.6° | 107.0° |
| S2 | C2 | N2 | 121.9° | 126.5° |
| O2 | S1 | N2 | 110.3° | 106.4° |
| O2 | S1 | O3 | 119.6° | 123.1° |
| N2 | S1 | O3 | 106.0° | 106.4° |
| S1 | N2 | C2 | 124.5° | 120.0° |
| S1 | N2 | H9 | 117.8° | 120.0° |
| O1 | C1 | N1 | 123.2° | 122.7° |
| C1 | N1 | C2 | 112.9° | 120.4° |
| N1 | C2 | N2 | 122.4° | 126.5° |
| C2 | N2 | H9 | 117.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H16 | 180.0° | 179.7° |
| C24 | C25 | C26 | H17 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C25 | C26 | C21 | 1.3° | 0.5° |
| C25 | C24 | C23 | H15 | 179.7° | 180.0° |
| C24 | C25 | C26 | H18 | 178.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.3° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 1.0° | 0.1° |
| C24 | C23 | C22 | H14 | 179.0° | 179.9° |
| C23 | C24 | C25 | H17 | 179.6° | 180.0° |
| C25 | C26 | C21 | H18 | 180.0° | 179.5° |
| C25 | C26 | C21 | C22 | 1.9° | 0.5° |
| C25 | C26 | C21 | O4 | 179.7° | 179.7° |
| C26 | C25 | C24 | H16 | 179.5° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.8° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 1.4° | 0.1° |
| C8 | C9 | C10 | C11 | 1.0° | 0.2° |
| C9 | C8 | C7 | H4 | 178.6° | 180.0° |
| C8 | C9 | C10 | H7 | 179.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 2.6° | 0.0° |
| C8 | C7 | C6 | C5 | 178.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.4° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 2.4° | 0.1° |
| C9 | C10 | C11 | C12 | 179.1° | 179.9° |
| C10 | C9 | C8 | H5 | 179.5° | 180.0° |
| C23 | C22 | C21 | C26 | 1.8° | 0.2° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | O4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H16 | 179.7° | 179.7° |
| C7 | C6 | C11 | C10 | 3.1° | 0.0° |
| C7 | C6 | C11 | C5 | 176.4° | 180.0° |
| C7 | C6 | C11 | C12 | 178.3° | 180.0° |
| C7 | C6 | C5 | C4 | 176.8° | 180.0° |
| C7 | C6 | C5 | H3 | 3.2° | 0.0° |
| C6 | C7 | C8 | H5 | 178.6° | 179.9° |
| C26 | C21 | C22 | O4 | 178.3° | 179.8° |
| C26 | C21 | O4 | C20 | 165.7° | 100.3° |
| C26 | C21 | C22 | H14 | 178.2° | 179.8° |
| C21 | C26 | C25 | H17 | 178.7° | 179.8° |
| C10 | C11 | C6 | C12 | 178.6° | 180.0° |
| C10 | C11 | C6 | C5 | 179.5° | 180.0° |
| C10 | C11 | C12 | C3 | 178.4° | 180.0° |
| C11 | C10 | C9 | H6 | 179.0° | 179.9° |
| C10 | C11 | C12 | H8 | 1.6° | 0.0° |
| C22 | C21 | O4 | C20 | 15.9° | 79.9° |
| C21 | C22 | C23 | H15 | 179.0° | 180.0° |
| C22 | C21 | C26 | H18 | 178.0° | 180.0° |
| C21 | O4 | C20 | C19 | 73.7° | 4.4° |
| C21 | O4 | C20 | C15 | 100.0° | 176.1° |
| O4 | C21 | C22 | H14 | 0.1° | 0.0° |
| O4 | C21 | C26 | H18 | 0.4° | 0.2° |
| C11 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C11 | C12 | C3 | 3.0° | 0.0° |
| C11 | C6 | C5 | H3 | 179.4° | 180.0° |
| C11 | C6 | C7 | H4 | 177.4° | 180.0° |
| C6 | C11 | C10 | H7 | 177.7° | 180.0° |
| C6 | C11 | C12 | H8 | 177.0° | 180.0° |
| C5 | C6 | C11 | C12 | 1.9° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H4 | 1.1° | 0.0° |
| C11 | C12 | C3 | H8 | 180.0° | 180.0° |
| C11 | C12 | C3 | C4 | 2.7° | 0.0° |
| C11 | C12 | C3 | S1 | 174.4° | 179.8° |
| C12 | C11 | C10 | H7 | 0.9° | 0.0° |
| O4 | C20 | C19 | C15 | 173.6° | 179.5° |
| O4 | C20 | C19 | C18 | 172.4° | 180.0° |
| O4 | C20 | C15 | C14 | 3.7° | 0.2° |
| O4 | C20 | C15 | C16 | 172.8° | 179.9° |
| O4 | C20 | C19 | H13 | 7.7° | 0.4° |
| C5 | C4 | C3 | C12 | 1.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | S1 | 175.7° | 179.8° |
| C12 | C3 | C4 | S1 | 177.0° | 179.8° |
| C12 | C3 | S1 | O2 | 28.3° | 156.2° |
| C12 | C3 | S1 | N2 | 89.6° | 90.3° |
| C12 | C3 | S1 | O3 | 158.5° | 23.3° |
| C12 | C3 | C4 | H1 | 178.7° | 179.8° |
| C20 | C19 | C18 | H13 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C19 | C20 | C15 | C14 | 177.3° | 179.8° |
| C19 | C20 | C15 | C16 | 0.8° | 0.5° |
| C20 | C19 | C18 | H12 | 179.5° | 179.8° |
| C18 | C19 | C20 | C15 | 1.3° | 0.5° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.7° | 0.0° |
| C19 | C18 | C17 | H11 | 177.3° | 180.0° |
| C20 | C15 | C14 | C16 | 176.4° | 179.7° |
| C20 | C15 | C14 | C13 | 144.9° | 160.7° |
| C20 | C15 | C16 | C17 | 1.4° | 0.3° |
| C20 | C15 | C14 | H2 | 35.1° | 19.3° |
| C20 | C15 | C16 | H10 | 178.6° | 179.8° |
| C15 | C20 | C19 | H13 | 178.7° | 180.0° |
| C18 | C17 | C16 | C15 | 3.2° | 0.0° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 176.9° | 179.9° |
| C17 | C18 | C19 | H13 | 179.5° | 179.8° |
| C4 | C3 | S1 | O2 | 154.6° | 23.6° |
| C4 | C3 | S1 | N2 | 87.5° | 90.0° |
| C4 | C3 | S1 | O3 | 24.4° | 156.4° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C4 | C3 | C12 | H8 | 177.3° | 180.0° |
| C3 | S1 | O2 | N2 | 114.2° | 114.1° |
| C3 | S1 | O2 | O3 | 122.6° | 122.9° |
| C3 | S1 | N2 | O3 | 112.2° | 113.6° |
| C3 | S1 | N2 | C2 | 73.1° | 65.0° |
| S1 | C3 | C4 | H1 | 4.3° | 0.0° |
| S1 | C3 | C12 | H8 | 5.6° | 0.2° |
| C3 | S1 | N2 | H9 | 106.9° | 115.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 175.1° | 180.0° |
| C15 | C14 | C13 | S2 | 8.7° | 6.6° |
| C15 | C14 | C13 | C1 | 169.4° | 173.7° |
| C14 | C15 | C16 | H10 | 4.9° | 0.1° |
| C16 | C15 | C14 | C13 | 31.5° | 19.0° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | H2 | 148.5° | 161.0° |
| C15 | C16 | C17 | H11 | 176.8° | 180.0° |
| C14 | C13 | S2 | C1 | 178.4° | 179.7° |
| C14 | C13 | S2 | C2 | 178.4° | 180.0° |
| C14 | C13 | C1 | O1 | 1.2° | 0.0° |
| C14 | C13 | C1 | N1 | 178.7° | 180.0° |
| C16 | C17 | C18 | H12 | 177.3° | 180.0° |
| S2 | C13 | C1 | O1 | 177.2° | 179.8° |
| S2 | C13 | C1 | N1 | 2.9° | 0.3° |
| C13 | S2 | C2 | N1 | 3.4° | 0.2° |
| C13 | S2 | C2 | N2 | 179.4° | 179.9° |
| S2 | C13 | C14 | H2 | 171.3° | 173.4° |
| C1 | C13 | S2 | C2 | 3.3° | 0.3° |
| C13 | C1 | O1 | N1 | 179.9° | 179.9° |
| C13 | C1 | N1 | C2 | 0.5° | 0.2° |
| C1 | C13 | C14 | H2 | 10.6° | 6.3° |
| S2 | C2 | N2 | S1 | 31.1° | 179.9° |
| S2 | C2 | N1 | C1 | 2.3° | 0.1° |
| S2 | C2 | N1 | N2 | 175.9° | 179.9° |
| S2 | C2 | N2 | H9 | 148.9° | 0.2° |
| O2 | S1 | N2 | O3 | 130.8° | 132.9° |
| O2 | S1 | N2 | C2 | 43.8° | 178.6° |
| O2 | S1 | N2 | H9 | 136.2° | 1.5° |
| S1 | N2 | C2 | N1 | 153.2° | 0.0° |
| S1 | N2 | C2 | H9 | 180.0° | 179.9° |
| O3 | S1 | N2 | C2 | 174.7° | 48.6° |
| O3 | S1 | N2 | H9 | 5.3° | 131.4° |
| O1 | C1 | N1 | C2 | 179.6° | 179.9° |
| C1 | N1 | C2 | N2 | 178.2° | 179.9° |
| N1 | C2 | N2 | H9 | 26.8° | 180.0° |
| H1 | C4 | C5 | H3 | 0.3° | 0.2° |
| H4 | C7 | C8 | H5 | 1.4° | 0.2° |
| H5 | C8 | C9 | H6 | 0.6° | 0.2° |
| H6 | C9 | C10 | H7 | 1.0° | 0.1° |
| H10 | C16 | C17 | H11 | 3.1° | 0.1° |
| H11 | C17 | C18 | H12 | 2.7° | 0.0° |
| H12 | C18 | C19 | H13 | 0.5° | 0.2° |
| H14 | C22 | C23 | H15 | 1.0° | 0.0° |
| H15 | C23 | C24 | H16 | 0.3° | 0.2° |
| H16 | C24 | C25 | H17 | 0.5° | 0.3° |
| H17 | C25 | C26 | H18 | 1.3° | 0.3° |
