A1ITR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.25Å | |
| C2 | O3 | doub | 1.21Å | 1.26Å | |
| C2 | C4 | sing | 1.47Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.39Å | 1.43Å | |
| C7 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | S12 | sing | 1.81Å | 1.82Å | |
| S12 | C13 | sing | 1.76Å | 1.73Å | |
| C13 | N14 | doub | 1.31Å | 1.28Å | Aromatic |
| C13 | O17 | sing | 1.35Å | 1.36Å | Aromatic |
| N14 | N15 | sing | 1.29Å | 1.42Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.28Å | Aromatic |
| C16 | O17 | sing | 1.35Å | 1.36Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.42Å | |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C26 | sing | 1.47Å | 1.45Å | Aromatic |
| C19 | N20 | sing | 1.36Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 123.4° | 120.0° |
| O1 | C2 | C4 | 118.4° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| O3 | C2 | C4 | 118.2° | 120.0° |
| C2 | C4 | C5 | 121.3° | 120.0° |
| C2 | C4 | C28 | 120.2° | 120.1° |
| C5 | C4 | C28 | 118.3° | 119.9° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C28 | C27 | 121.0° | 119.9° |
| C4 | C28 | H28 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | N8 | 123.5° | 119.9° |
| C6 | C7 | C27 | 119.0° | 120.1° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| N8 | C7 | C27 | 117.2° | 119.9° |
| C7 | N8 | C9 | 127.5° | 119.9° |
| C7 | N8 | H8 | 116.2° | 120.1° |
| C7 | C27 | C28 | 120.6° | 120.1° |
| C7 | C27 | H27 | 119.7° | 119.9° |
| N8 | C9 | O10 | 123.6° | 120.1° |
| N8 | C9 | C11 | 115.4° | 119.9° |
| C9 | N8 | H8 | 116.3° | 120.0° |
| O10 | C9 | C11 | 121.0° | 120.0° |
| C9 | C11 | S12 | 112.4° | 109.4° |
| C9 | C11 | H11A | 108.8° | 109.5° |
| C9 | C11 | H11B | 108.8° | 109.5° |
| C11 | S12 | C13 | 100.5° | 100.0° |
| S12 | C11 | H11A | 108.7° | 109.5° |
| S12 | C11 | H11B | 108.8° | 109.5° |
| S12 | C13 | N14 | 130.2° | 126.3° |
| S12 | C13 | O17 | 116.6° | 126.2° |
| N14 | C13 | O17 | 113.2° | 107.5° |
| C13 | N14 | N15 | 105.8° | 109.5° |
| C13 | O17 | C16 | 102.0° | 106.2° |
| N14 | N15 | C16 | 105.9° | 109.4° |
| N15 | C16 | O17 | 113.1° | 107.4° |
| N15 | C16 | C18 | 129.2° | 126.3° |
| O17 | C16 | C18 | 117.6° | 126.3° |
| C16 | C18 | C19 | 124.5° | 126.7° |
| C16 | C18 | C26 | 129.2° | 126.7° |
| C19 | C18 | C26 | 106.3° | 106.6° |
| C18 | C19 | N20 | 110.3° | 109.7° |
| C18 | C19 | H19 | 124.9° | 125.2° |
| C18 | C26 | C21 | 106.5° | 106.0° |
| C18 | C26 | C25 | 134.4° | 133.9° |
| C19 | N20 | C21 | 109.2° | 110.2° |
| N20 | C19 | H19 | 124.9° | 125.1° |
| C19 | N20 | H20 | 125.4° | 124.9° |
| N20 | C21 | C22 | 130.4° | 133.3° |
| N20 | C21 | C26 | 107.8° | 107.5° |
| C21 | N20 | H20 | 125.4° | 124.8° |
| C22 | C21 | C26 | 121.7° | 119.2° |
| C21 | C22 | C23 | 118.3° | 119.8° |
| C21 | C22 | H22 | 120.9° | 120.1° |
| C21 | C26 | C25 | 118.9° | 120.1° |
| C22 | C23 | C24 | 121.1° | 120.6° |
| C23 | C22 | H22 | 120.9° | 120.1° |
| C22 | C23 | H23 | 119.4° | 119.7° |
| C23 | C24 | C25 | 121.1° | 120.5° |
| C23 | C24 | H24 | 119.4° | 119.7° |
| C24 | C23 | H23 | 119.5° | 119.7° |
| C24 | C25 | C26 | 118.9° | 119.8° |
| C25 | C24 | H24 | 119.4° | 119.8° |
| C24 | C25 | H25 | 120.5° | 120.1° |
| C26 | C25 | H25 | 120.6° | 120.1° |
| C27 | C28 | H28 | 119.5° | 120.1° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| H11A | C11 | H11B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 178.9° | 179.9° |
| O1 | C2 | C4 | C5 | 5.4° | 180.0° |
| O1 | C2 | C4 | C28 | 170.6° | 0.2° |
| O3 | C2 | C4 | C5 | 173.6° | 0.1° |
| O3 | C2 | C4 | C28 | 10.4° | 179.7° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C2 | C4 | C5 | C28 | 176.1° | 179.7° |
| C2 | C4 | C5 | C6 | 175.9° | 179.7° |
| C2 | C4 | C28 | C27 | 175.7° | 179.7° |
| C2 | C4 | C5 | H5 | 4.1° | 0.3° |
| C2 | C4 | C28 | H28 | 4.3° | 0.2° |
| C4 | C2 | O1 | H1 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C28 | C27 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C28 | H28 | 179.6° | 180.0° |
| C28 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C28 | C27 | C7 | 0.2° | 0.0° |
| C4 | C28 | C27 | H28 | 180.0° | 179.9° |
| C28 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C28 | C27 | H27 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 173.4° | 180.0° |
| C5 | C6 | C7 | C27 | 0.3° | 0.0° |
| C6 | C7 | N8 | C27 | 173.8° | 180.0° |
| C6 | C7 | N8 | C9 | 19.7° | 33.6° |
| C6 | C7 | C27 | C28 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | N8 | H8 | 160.3° | 146.5° |
| C6 | C7 | C27 | H27 | 179.9° | 179.9° |
| C7 | N8 | C9 | H8 | 180.0° | 179.9° |
| C7 | N8 | C9 | O10 | 3.8° | 5.2° |
| C7 | N8 | C9 | C11 | 177.0° | 174.8° |
| N8 | C7 | C27 | C28 | 174.0° | 180.0° |
| N8 | C7 | C6 | H6 | 6.6° | 0.0° |
| N8 | C7 | C27 | H27 | 6.0° | 0.0° |
| C27 | C7 | N8 | C9 | 166.4° | 146.4° |
| C7 | C27 | C28 | H27 | 180.0° | 179.9° |
| C27 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C7 | N8 | H8 | 13.6° | 33.5° |
| N8 | C9 | O10 | C11 | 179.2° | 180.0° |
| N8 | C9 | C11 | S12 | 147.5° | 180.0° |
| N8 | C9 | C11 | H11A | 27.1° | 60.0° |
| N8 | C9 | C11 | H11B | 92.0° | 60.0° |
| O10 | C9 | C11 | S12 | 31.7° | 0.0° |
| O10 | C9 | N8 | H8 | 176.2° | 174.7° |
| O10 | C9 | C11 | H11A | 152.1° | 120.0° |
| O10 | C9 | C11 | H11B | 88.8° | 120.0° |
| C9 | C11 | S12 | H11A | 120.4° | 120.0° |
| C9 | C11 | S12 | H11B | 120.5° | 120.0° |
| C9 | C11 | S12 | C13 | 57.5° | 180.0° |
| C11 | C9 | N8 | H8 | 3.0° | 5.3° |
| C9 | C11 | H11A | H11B | 118.7° | 120.0° |
| C11 | S12 | C13 | N14 | 159.5° | 0.1° |
| C11 | S12 | C13 | O17 | 22.4° | 179.7° |
| S12 | C11 | H11A | H11B | 118.7° | 120.0° |
| S12 | C13 | N14 | O17 | 178.2° | 179.7° |
| S12 | C13 | N14 | N15 | 177.7° | 179.7° |
| S12 | C13 | O17 | C16 | 178.1° | 179.7° |
| C13 | S12 | C11 | H11A | 62.9° | 60.0° |
| C13 | S12 | C11 | H11B | 178.0° | 60.0° |
| C13 | N14 | N15 | C16 | 0.4° | 0.0° |
| N14 | C13 | O17 | C16 | 0.3° | 0.0° |
| O17 | C13 | N14 | N15 | 0.4° | 0.0° |
| C13 | O17 | C16 | N15 | 0.0° | 0.0° |
| C13 | O17 | C16 | C18 | 177.2° | 180.0° |
| N14 | N15 | C16 | O17 | 0.2° | 0.0° |
| N14 | N15 | C16 | C18 | 176.5° | 180.0° |
| N15 | C16 | O17 | C18 | 177.1° | 179.9° |
| N15 | C16 | C18 | C19 | 179.2° | 180.0° |
| N15 | C16 | C18 | C26 | 3.6° | 0.1° |
| O17 | C16 | C18 | C19 | 4.2° | 0.0° |
| O17 | C16 | C18 | C26 | 179.8° | 180.0° |
| C16 | C18 | C19 | C26 | 176.5° | 180.0° |
| C16 | C18 | C19 | N20 | 176.5° | 179.8° |
| C16 | C18 | C26 | C21 | 176.3° | 180.0° |
| C16 | C18 | C26 | C25 | 1.5° | 0.0° |
| C16 | C18 | C19 | H19 | 3.5° | 0.0° |
| C18 | C19 | N20 | H19 | 180.0° | 179.8° |
| C18 | C19 | N20 | C21 | 0.0° | 0.3° |
| C19 | C18 | C26 | C21 | 0.0° | 0.0° |
| C19 | C18 | C26 | C25 | 174.7° | 180.0° |
| C18 | C19 | N20 | H20 | 180.0° | 180.0° |
| C26 | C18 | C19 | N20 | 0.0° | 0.2° |
| C18 | C26 | C21 | N20 | 0.0° | 0.2° |
| C18 | C26 | C21 | C22 | 175.7° | 180.0° |
| C18 | C26 | C21 | C25 | 175.7° | 180.0° |
| C18 | C26 | C25 | C24 | 173.9° | 179.9° |
| C26 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C26 | C25 | H25 | 6.1° | 0.0° |
| C19 | N20 | C21 | H20 | 180.0° | 179.7° |
| C19 | N20 | C21 | C22 | 175.2° | 179.9° |
| C19 | N20 | C21 | C26 | 0.0° | 0.3° |
| N20 | C21 | C22 | C26 | 174.6° | 179.7° |
| N20 | C21 | C22 | C23 | 174.3° | 179.7° |
| N20 | C21 | C26 | C25 | 175.7° | 179.8° |
| N20 | C21 | C22 | H22 | 5.7° | 0.2° |
| C21 | N20 | C19 | H19 | 180.0° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.0° |
| C22 | C21 | N20 | H20 | 4.8° | 0.3° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C26 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C26 | C25 | C24 | 0.3° | 0.0° |
| C26 | C21 | C22 | H22 | 179.7° | 180.0° |
| C26 | C21 | N20 | H20 | 180.0° | 180.0° |
| C21 | C26 | C25 | H25 | 179.7° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C24 | C23 | C22 | H22 | 179.7° | 179.9° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.3° | 0.0° |
| H24 | C24 | C23 | H23 | 0.0° | 0.1° |
| H24 | C24 | C25 | H25 | 0.2° | 0.1° |
| H28 | C28 | C27 | H27 | 0.3° | 0.1° |
| H19 | C19 | N20 | H20 | 0.0° | 0.2° |
