A1JFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | N1 | sing | 1.39Å | 1.38Å | |
| N1 | C8 | doub | 1.30Å | 1.29Å | |
| C8 | C9 | sing | 1.46Å | 1.44Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.77Å | |
| C12 | S | sing | 1.76Å | 1.78Å | |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.39Å | 1.44Å | |
| C16 | N2 | sing | 1.47Å | 1.45Å | |
| C17 | N2 | sing | 1.47Å | 1.45Å | |
| C15 | C18 | sing | 1.46Å | 1.41Å | Aromatic |
| C18 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | O1 | sing | 1.22Å | 1.32Å | Aromatic |
| O1 | N4 | sing | 1.21Å | 1.34Å | Aromatic |
| N4 | C19 | doub | 1.31Å | 1.36Å | Aromatic |
| C19 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.49Å | 1.43Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| C20 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C | C22 | sing | 1.47Å | 1.47Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 120.7° | 120.6° |
| O | C | C22 | 124.6° | 120.6° |
| C | N | C1 | 118.8° | 119.1° |
| C | N | N1 | 126.4° | 121.8° |
| N | C | C22 | 114.7° | 118.7° |
| N | C1 | C2 | 111.8° | 109.5° |
| C1 | N | N1 | 114.3° | 119.1° |
| N | C1 | H | 108.9° | 109.5° |
| N | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | C7 | 120.9° | 120.0° |
| C2 | C1 | H | 108.9° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.4° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C7 | 118.6° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C2 | 120.6° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.1° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C2 | C7 | H6 | 119.7° | 120.0° |
| N | N1 | C8 | 117.4° | 122.7° |
| N1 | C8 | C9 | 124.4° | 120.0° |
| N1 | C8 | H7 | 117.8° | 120.0° |
| C8 | C9 | C10 | 123.2° | 121.8° |
| C8 | C9 | C22 | 117.5° | 118.6° |
| C9 | C8 | H7 | 117.8° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.6° |
| C10 | C9 | C22 | 119.3° | 119.6° |
| C9 | C10 | H8 | 120.1° | 120.2° |
| C10 | C11 | S | 119.3° | 119.6° |
| C10 | C11 | C20 | 121.0° | 120.7° |
| C11 | C10 | H8 | 120.1° | 120.2° |
| C11 | S | C12 | 107.0° | 107.2° |
| C11 | S | O2 | 107.9° | 106.4° |
| C11 | S | O3 | 107.7° | 106.4° |
| S | C11 | C20 | 119.6° | 119.6° |
| S | C12 | C13 | 117.0° | 120.0° |
| S | C12 | C19 | 122.2° | 119.9° |
| C12 | S | O2 | 108.2° | 106.4° |
| C12 | S | O3 | 106.7° | 106.4° |
| C12 | C13 | C14 | 120.6° | 122.7° |
| C13 | C12 | C19 | 120.9° | 120.2° |
| C12 | C13 | H9 | 119.7° | 118.7° |
| C13 | C14 | C15 | 120.9° | 121.7° |
| C13 | C14 | H10 | 119.6° | 119.2° |
| C14 | C13 | H9 | 119.7° | 118.6° |
| C14 | C15 | N2 | 121.7° | 120.7° |
| C14 | C15 | C18 | 118.9° | 118.6° |
| C15 | C14 | H10 | 119.5° | 119.1° |
| C15 | N2 | C16 | 120.8° | 111.0° |
| C15 | N2 | C17 | 122.1° | 111.0° |
| N2 | C15 | C18 | 119.2° | 120.7° |
| C16 | N2 | C17 | 117.0° | 111.0° |
| N2 | C16 | H12 | 109.5° | 109.5° |
| N2 | C16 | H13 | 109.4° | 109.5° |
| N2 | C16 | H11 | 109.5° | 109.4° |
| N2 | C17 | H16 | 109.5° | 109.5° |
| N2 | C17 | H14 | 109.4° | 109.4° |
| N2 | C17 | H15 | 109.5° | 109.4° |
| C15 | C18 | N3 | 133.0° | 138.9° |
| C15 | C18 | C19 | 121.0° | 118.2° |
| C18 | N3 | O1 | 108.2° | 109.1° |
| N3 | C18 | C19 | 106.0° | 102.9° |
| N3 | O1 | N4 | 111.5° | 116.3° |
| O1 | N4 | C19 | 107.0° | 109.1° |
| N4 | C19 | C12 | 135.0° | 138.8° |
| N4 | C19 | C18 | 107.2° | 102.6° |
| C12 | C19 | C18 | 117.7° | 118.5° |
| O2 | S | O3 | 118.8° | 123.2° |
| C11 | C20 | C21 | 119.4° | 120.7° |
| C11 | C20 | H17 | 120.3° | 119.6° |
| C20 | C21 | C22 | 120.6° | 119.5° |
| C21 | C20 | H17 | 120.3° | 119.7° |
| C20 | C21 | H18 | 119.7° | 120.2° |
| C21 | C22 | C9 | 119.8° | 119.9° |
| C21 | C22 | C | 120.6° | 121.9° |
| C22 | C21 | H18 | 119.7° | 120.3° |
| C9 | C22 | C | 119.6° | 118.2° |
| H16 | C17 | H14 | 109.5° | 109.5° |
| H16 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H11 | 109.4° | 109.4° |
| H13 | C16 | H11 | 109.5° | 109.5° |
| H | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C22 | 177.2° | 179.9° |
| O | C | N | C1 | 15.2° | 0.1° |
| O | C | N | N1 | 173.6° | 179.9° |
| O | C | C22 | C21 | 5.6° | 0.1° |
| O | C | C22 | C9 | 174.7° | 179.9° |
| C | N | C1 | N1 | 172.2° | 180.0° |
| C | N | C1 | C2 | 82.7° | 90.0° |
| C | N | N1 | C8 | 2.3° | 0.0° |
| N | C | C22 | C21 | 177.4° | 180.0° |
| N | C | C22 | C9 | 2.3° | 0.0° |
| C | N | C1 | H | 156.9° | 149.9° |
| C | N | C1 | H1 | 37.6° | 29.9° |
| N | C1 | C2 | H | 120.4° | 120.0° |
| N | C1 | C2 | H1 | 120.3° | 120.0° |
| N | C1 | C2 | C3 | 89.3° | 90.0° |
| N | C1 | C2 | C7 | 85.4° | 90.0° |
| C1 | N | N1 | C8 | 169.2° | 180.0° |
| C1 | N | C | C22 | 167.6° | 180.0° |
| N | C1 | H | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | C7 | 174.8° | 180.0° |
| C1 | C2 | C3 | C4 | 173.9° | 180.0° |
| C1 | C2 | C7 | C6 | 173.3° | 180.0° |
| C2 | C1 | N | N1 | 89.5° | 90.0° |
| C1 | C2 | C3 | H2 | 6.1° | 0.2° |
| C2 | C1 | H | H1 | 119.0° | 120.0° |
| C1 | C2 | C7 | H6 | 6.7° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | H | 31.0° | 30.0° |
| C3 | C2 | C1 | H1 | 150.3° | 150.0° |
| C3 | C2 | C7 | H6 | 178.5° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C2 | C7 | 0.9° | 0.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.0° | 0.0° |
| C5 | C6 | C7 | H6 | 179.0° | 180.0° |
| C6 | C5 | C4 | H3 | 179.4° | 179.6° |
| C6 | C7 | C2 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | H2 | 179.1° | 179.7° |
| C7 | C2 | C1 | H | 154.2° | 150.0° |
| C7 | C2 | C1 | H1 | 34.9° | 30.0° |
| C2 | C7 | C6 | H5 | 179.0° | 179.9° |
| N | N1 | C8 | C9 | 0.3° | 0.0° |
| N1 | N | C | C22 | 3.6° | 0.1° |
| N | N1 | C8 | H7 | 179.7° | 180.0° |
| N1 | N | C1 | H | 30.9° | 30.0° |
| N1 | N | C1 | H1 | 150.1° | 150.0° |
| N1 | C8 | C9 | H7 | 180.0° | 179.9° |
| N1 | C8 | C9 | C10 | 178.6° | 180.0° |
| N1 | C8 | C9 | C22 | 1.3° | 0.0° |
| C8 | C9 | C10 | C22 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C22 | C21 | 179.5° | 180.0° |
| C8 | C9 | C22 | C | 0.2° | 0.0° |
| C8 | C9 | C10 | H8 | 0.2° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | S | 178.0° | 180.0° |
| C9 | C10 | C11 | C20 | 0.3° | 0.0° |
| C10 | C9 | C22 | C21 | 0.3° | 0.0° |
| C10 | C9 | C22 | C | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 1.5° | 0.1° |
| C10 | C11 | S | C20 | 177.8° | 180.0° |
| C10 | C11 | S | C12 | 82.3° | 90.0° |
| C10 | C11 | S | O2 | 33.9° | 156.5° |
| C10 | C11 | S | O3 | 163.3° | 23.5° |
| C10 | C11 | C20 | C21 | 0.4° | 0.0° |
| C11 | C10 | C9 | C22 | 0.3° | 0.0° |
| C10 | C11 | C20 | H17 | 179.6° | 179.9° |
| C11 | S | C12 | O2 | 116.1° | 113.5° |
| C11 | S | C12 | O3 | 115.1° | 113.5° |
| C11 | S | C12 | C13 | 110.4° | 115.0° |
| C11 | S | C12 | C19 | 69.9° | 64.8° |
| C11 | S | O2 | O3 | 122.8° | 123.0° |
| S | C11 | C20 | C21 | 177.3° | 179.9° |
| S | C11 | C10 | H8 | 2.0° | 0.1° |
| S | C11 | C20 | H17 | 2.7° | 0.0° |
| S | C12 | C13 | C19 | 179.7° | 179.8° |
| S | C12 | C13 | C14 | 179.5° | 179.8° |
| S | C12 | C19 | N4 | 0.7° | 0.0° |
| S | C12 | C19 | C18 | 179.3° | 180.0° |
| C12 | S | O2 | O3 | 121.7° | 123.0° |
| C12 | S | C11 | C20 | 99.9° | 90.0° |
| S | C12 | C13 | H9 | 0.5° | 0.1° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C13 | C12 | C19 | N4 | 179.0° | 179.8° |
| C13 | C12 | C19 | C18 | 1.0° | 0.2° |
| C13 | C12 | S | O2 | 5.7° | 1.5° |
| C13 | C12 | S | O3 | 134.6° | 131.4° |
| C12 | C13 | C14 | H10 | 179.8° | 179.7° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | N2 | 173.4° | 179.8° |
| C13 | C14 | C15 | C18 | 1.0° | 0.1° |
| C14 | C13 | C12 | C19 | 0.2° | 0.4° |
| C14 | C15 | N2 | C18 | 174.4° | 179.9° |
| C14 | C15 | N2 | C16 | 114.5° | 64.0° |
| C14 | C15 | N2 | C17 | 69.1° | 59.9° |
| C14 | C15 | C18 | N3 | 179.1° | 180.0° |
| C14 | C15 | C18 | C19 | 2.3° | 0.1° |
| C15 | C14 | C13 | H9 | 179.7° | 179.8° |
| C15 | N2 | C16 | C17 | 176.6° | 124.0° |
| N2 | C15 | C18 | N3 | 6.4° | 0.1° |
| N2 | C15 | C18 | C19 | 172.3° | 180.0° |
| C15 | N2 | C17 | H16 | 180.0° | 60.0° |
| C15 | N2 | C17 | H14 | 60.0° | 180.0° |
| C15 | N2 | C17 | H15 | 60.0° | 60.0° |
| C15 | N2 | C16 | H12 | 180.0° | 60.0° |
| C15 | N2 | C16 | H13 | 60.0° | 179.9° |
| C15 | N2 | C16 | H11 | 60.0° | 60.0° |
| N2 | C15 | C14 | H10 | 6.6° | 0.1° |
| C16 | N2 | C15 | C18 | 59.9° | 116.1° |
| C16 | N2 | C17 | H16 | 3.5° | 64.0° |
| C16 | N2 | C17 | H14 | 116.5° | 56.1° |
| C16 | N2 | C17 | H15 | 123.5° | 176.0° |
| N2 | C16 | H12 | H13 | 120.0° | 120.0° |
| N2 | C16 | H12 | H11 | 120.0° | 119.9° |
| N2 | C16 | H13 | H11 | 120.0° | 120.0° |
| C17 | N2 | C15 | C18 | 116.5° | 120.0° |
| N2 | C17 | H16 | H14 | 120.0° | 120.0° |
| N2 | C17 | H16 | H15 | 120.0° | 119.9° |
| N2 | C17 | H14 | H15 | 120.0° | 119.9° |
| C17 | N2 | C16 | H12 | 3.4° | 176.1° |
| C17 | N2 | C16 | H13 | 123.5° | 56.0° |
| C17 | N2 | C16 | H11 | 116.6° | 64.0° |
| C15 | C18 | N3 | C19 | 178.8° | 179.9° |
| C15 | C18 | N3 | O1 | 177.7° | 180.0° |
| C15 | C18 | C19 | N4 | 177.8° | 180.0° |
| C15 | C18 | C19 | C12 | 2.3° | 0.0° |
| C18 | C15 | C14 | H10 | 179.0° | 180.0° |
| C18 | N3 | O1 | N4 | 0.6° | 0.0° |
| N3 | C18 | C19 | N4 | 1.2° | 0.0° |
| N3 | C18 | C19 | C12 | 178.7° | 180.0° |
| N3 | O1 | N4 | C19 | 0.2° | 0.0° |
| O1 | N3 | C18 | C19 | 1.1° | 0.1° |
| O1 | N4 | C19 | C12 | 179.1° | 180.0° |
| O1 | N4 | C19 | C18 | 0.9° | 0.0° |
| N4 | C19 | C12 | C18 | 179.9° | 180.0° |
| C19 | C12 | S | O2 | 174.0° | 178.3° |
| C19 | C12 | S | O3 | 45.2° | 48.8° |
| C19 | C12 | C13 | H9 | 179.8° | 179.7° |
| O2 | S | C11 | C20 | 143.8° | 23.5° |
| O3 | S | C11 | C20 | 14.5° | 156.5° |
| C11 | C20 | C21 | H17 | 180.0° | 179.9° |
| C11 | C20 | C21 | C22 | 1.1° | 0.1° |
| C20 | C11 | C10 | H8 | 179.7° | 180.0° |
| C11 | C20 | C21 | H18 | 178.9° | 180.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C20 | C21 | C22 | C9 | 1.0° | 0.0° |
| C20 | C21 | C22 | C | 179.3° | 180.0° |
| C21 | C22 | C9 | C | 179.7° | 180.0° |
| C22 | C21 | C20 | H17 | 179.0° | 180.0° |
| C22 | C9 | C10 | H8 | 179.7° | 180.0° |
| C9 | C22 | C21 | H18 | 179.0° | 180.0° |
| C22 | C9 | C8 | H7 | 178.7° | 180.0° |
| C | C22 | C21 | H18 | 0.7° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H4 | C5 | C4 | H3 | 0.6° | 0.3° |
| H16 | C17 | H14 | H15 | 120.0° | 120.1° |
| H12 | C16 | H13 | H11 | 120.0° | 120.0° |
| H10 | C14 | C13 | H9 | 0.3° | 0.1° |
| H17 | C20 | C21 | H18 | 1.1° | 0.1° |
| H6 | C7 | C6 | H5 | 1.1° | 0.1° |
