A1JT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | N12 | doub | 1.30Å | 1.32Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N13 | S16 | sing | 1.66Å | 1.78Å | |
| S16 | O17 | doub | 1.42Å | 1.43Å | |
| S16 | O18 | doub | 1.42Å | 1.41Å | |
| S16 | C19 | sing | 1.76Å | 1.73Å | |
| C19 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C20 | N21 | sing | 1.34Å | 1.39Å | Aromatic |
| N21 | C22 | doub | 1.33Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.35Å | Aromatic |
| C26 | N27 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | C28 | sing | 1.49Å | 1.46Å | |
| C28 | C29 | sing | 1.41Å | 1.41Å | Aromatic |
| C29 | N30 | doub | 1.31Å | 1.32Å | Aromatic |
| N30 | N31 | sing | 1.40Å | 1.36Å | Aromatic |
| N31 | C32 | sing | 1.46Å | 1.45Å | |
| N31 | C33 | sing | 1.35Å | 1.34Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| N27 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| N27 | C22 | sing | 1.37Å | 1.39Å | Aromatic |
| C33 | C28 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C32 | H32C | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 128.2° | 125.9° |
| C1 | N2 | N6 | 119.6° | 125.9° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.4° |
| N2 | C1 | H1C | 109.5° | 109.4° |
| N2 | C3 | C4 | 107.5° | 107.6° |
| C3 | N2 | N6 | 112.2° | 108.2° |
| N2 | C3 | H3 | 126.2° | 126.2° |
| C3 | C4 | C5 | 103.7° | 107.6° |
| C3 | C4 | C7 | 129.1° | 126.2° |
| C4 | C3 | H3 | 126.3° | 126.2° |
| C4 | C5 | N6 | 112.3° | 108.1° |
| C5 | C4 | C7 | 127.1° | 126.2° |
| C4 | C5 | H5 | 123.9° | 126.0° |
| C5 | N6 | N2 | 104.3° | 108.6° |
| N6 | C5 | H5 | 123.8° | 126.0° |
| C4 | C7 | C8 | 121.8° | 120.4° |
| C4 | C7 | C15 | 119.3° | 120.4° |
| C7 | C8 | N9 | 124.6° | 121.3° |
| C8 | C7 | C15 | 118.8° | 119.3° |
| C7 | C8 | H8 | 117.7° | 119.3° |
| C8 | N9 | C10 | 116.8° | 121.6° |
| N9 | C8 | H8 | 117.7° | 119.3° |
| N9 | C10 | C11 | 133.2° | 133.0° |
| N9 | C10 | C14 | 121.3° | 120.2° |
| C10 | C11 | N12 | 111.2° | 108.7° |
| C11 | C10 | C14 | 105.5° | 106.7° |
| C10 | C11 | H11 | 124.4° | 125.7° |
| C11 | N12 | N13 | 106.6° | 109.8° |
| N12 | C11 | H11 | 124.4° | 125.6° |
| N12 | N13 | C14 | 109.8° | 108.0° |
| N12 | N13 | S16 | 121.1° | 126.0° |
| N13 | C14 | C15 | 131.9° | 133.9° |
| C14 | N13 | S16 | 128.9° | 126.0° |
| N13 | C14 | C10 | 106.7° | 106.8° |
| C14 | C15 | C7 | 117.1° | 118.2° |
| C15 | C14 | C10 | 121.4° | 119.3° |
| C14 | C15 | H15 | 121.4° | 120.9° |
| N13 | S16 | O17 | 105.4° | 106.4° |
| N13 | S16 | O18 | 108.2° | 106.4° |
| N13 | S16 | C19 | 101.1° | 107.2° |
| O17 | S16 | O18 | 122.1° | 123.2° |
| O17 | S16 | C19 | 109.5° | 106.4° |
| O18 | S16 | C19 | 108.4° | 106.4° |
| S16 | C19 | C20 | 124.9° | 126.4° |
| S16 | C19 | N27 | 125.3° | 126.4° |
| C19 | C20 | N21 | 108.4° | 108.6° |
| C20 | C19 | N27 | 109.7° | 107.2° |
| C19 | C20 | H20 | 125.8° | 125.7° |
| C20 | N21 | C22 | 105.9° | 109.2° |
| N21 | C20 | H20 | 125.8° | 125.7° |
| N21 | C22 | C23 | 130.6° | 132.2° |
| N21 | C22 | N27 | 111.8° | 108.0° |
| C22 | C23 | C24 | 119.8° | 119.5° |
| C23 | C22 | N27 | 117.6° | 119.8° |
| C22 | C23 | H23 | 120.1° | 120.2° |
| C23 | C24 | C25 | 121.6° | 119.6° |
| C23 | C24 | H24 | 119.2° | 120.2° |
| C24 | C23 | H23 | 120.1° | 120.2° |
| C24 | C25 | C26 | 117.9° | 120.1° |
| C24 | C25 | C28 | 121.4° | 119.9° |
| C25 | C24 | H24 | 119.2° | 120.2° |
| C25 | C26 | N27 | 120.5° | 120.5° |
| C26 | C25 | C28 | 120.2° | 120.0° |
| C25 | C26 | H26 | 119.7° | 119.8° |
| C26 | N27 | C19 | 133.3° | 132.5° |
| C26 | N27 | C22 | 122.4° | 120.5° |
| N27 | C26 | H26 | 119.8° | 119.7° |
| C25 | C28 | C29 | 125.8° | 126.2° |
| C25 | C28 | C33 | 129.4° | 126.2° |
| C28 | C29 | N30 | 111.4° | 108.1° |
| C29 | C28 | C33 | 104.5° | 107.6° |
| C28 | C29 | H29 | 124.3° | 126.0° |
| C29 | N30 | N31 | 104.6° | 108.5° |
| N30 | C29 | H29 | 124.3° | 125.9° |
| N30 | N31 | C32 | 119.7° | 125.9° |
| N30 | N31 | C33 | 112.4° | 108.2° |
| C32 | N31 | C33 | 127.9° | 125.9° |
| N31 | C32 | H32A | 109.5° | 109.4° |
| N31 | C32 | H32B | 109.5° | 109.5° |
| N31 | C32 | H32C | 109.5° | 109.5° |
| N31 | C33 | C28 | 107.0° | 107.6° |
| N31 | C33 | H33 | 126.5° | 126.2° |
| C7 | C15 | H15 | 121.4° | 120.9° |
| C19 | N27 | C22 | 104.2° | 107.0° |
| C28 | C33 | H33 | 126.5° | 126.2° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H32A | C32 | H32B | 109.4° | 109.5° |
| H32A | C32 | H32C | 109.5° | 109.5° |
| H32B | C32 | H32C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | N6 | 179.6° | 179.7° |
| C1 | N2 | C3 | C4 | 178.4° | 180.0° |
| C1 | N2 | N6 | C5 | 179.4° | 179.9° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1C | 120.0° | 120.0° |
| N2 | C1 | H1B | H1C | 120.0° | 119.9° |
| C1 | N2 | C3 | H3 | 1.6° | 0.2° |
| N2 | C3 | C4 | H3 | 180.0° | 179.8° |
| N2 | C3 | C4 | C5 | 1.6° | 0.2° |
| C3 | N2 | N6 | C5 | 0.2° | 0.3° |
| N2 | C3 | C4 | C7 | 177.2° | 179.7° |
| C3 | N2 | C1 | H1A | 179.5° | 90.4° |
| C3 | N2 | C1 | H1B | 59.5° | 29.6° |
| C3 | N2 | C1 | H1C | 60.5° | 149.5° |
| C3 | C4 | C5 | C7 | 175.7° | 179.9° |
| C3 | C4 | C5 | N6 | 1.6° | 0.0° |
| C3 | C4 | C7 | C8 | 8.1° | 0.1° |
| C4 | C3 | N2 | N6 | 1.1° | 0.3° |
| C3 | C4 | C7 | C15 | 176.1° | 179.7° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C4 | C5 | N6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 166.6° | 180.0° |
| C4 | C5 | N6 | N2 | 0.9° | 0.2° |
| C5 | C4 | C7 | C15 | 9.3° | 0.2° |
| C5 | C4 | C3 | H3 | 178.4° | 179.9° |
| N6 | C5 | C4 | C7 | 177.3° | 179.9° |
| C4 | C7 | C8 | C15 | 175.9° | 179.8° |
| C4 | C7 | C8 | N9 | 176.7° | 179.8° |
| C4 | C7 | C15 | C14 | 176.0° | 179.8° |
| C7 | C4 | C3 | H3 | 2.8° | 0.0° |
| C4 | C7 | C8 | H8 | 3.3° | 0.2° |
| C4 | C7 | C15 | H15 | 3.9° | 0.2° |
| C7 | C4 | C5 | H5 | 2.7° | 0.0° |
| C7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C7 | C8 | N9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C15 | C14 | 0.1° | 0.0° |
| C8 | C7 | C15 | H15 | 179.9° | 180.0° |
| C8 | N9 | C10 | C11 | 179.1° | 180.0° |
| N9 | C8 | C7 | C15 | 0.8° | 0.0° |
| C8 | N9 | C10 | C14 | 0.3° | 0.0° |
| N9 | C10 | C11 | C14 | 179.4° | 180.0° |
| N9 | C10 | C11 | N12 | 179.4° | 180.0° |
| N9 | C10 | C14 | N13 | 178.5° | 180.0° |
| N9 | C10 | C14 | C15 | 0.5° | 0.0° |
| C10 | N9 | C8 | H8 | 179.1° | 180.0° |
| N9 | C10 | C11 | H11 | 0.6° | 0.0° |
| C10 | C11 | N12 | H11 | 180.0° | 180.0° |
| C10 | C11 | N12 | N13 | 0.1° | 0.0° |
| C11 | C10 | C14 | N13 | 1.9° | 0.0° |
| C11 | C10 | C14 | C15 | 180.0° | 180.0° |
| C11 | N12 | N13 | C14 | 1.4° | 0.1° |
| C11 | N12 | N13 | S16 | 177.3° | 180.0° |
| N12 | C11 | C10 | C14 | 1.2° | 0.0° |
| N12 | N13 | C14 | S16 | 175.5° | 180.0° |
| N12 | N13 | C14 | C15 | 179.9° | 180.0° |
| N12 | N13 | S16 | O17 | 171.1° | 23.5° |
| N12 | N13 | S16 | O18 | 38.9° | 156.5° |
| N12 | N13 | S16 | C19 | 74.9° | 90.0° |
| N12 | N13 | C14 | C10 | 2.1° | 0.1° |
| N13 | N12 | C11 | H11 | 179.9° | 180.0° |
| N13 | C14 | C15 | C10 | 177.5° | 179.9° |
| C14 | N13 | S16 | O17 | 13.9° | 156.5° |
| C14 | N13 | S16 | O18 | 146.0° | 23.5° |
| C14 | N13 | S16 | C19 | 100.2° | 90.0° |
| N13 | C14 | C15 | C7 | 178.1° | 179.9° |
| N13 | C14 | C15 | H15 | 1.9° | 0.1° |
| C15 | C14 | N13 | S16 | 4.6° | 0.1° |
| C14 | C15 | C7 | H15 | 180.0° | 180.0° |
| N13 | S16 | O17 | O18 | 123.8° | 122.9° |
| N13 | S16 | O17 | C19 | 108.1° | 114.1° |
| N13 | S16 | O18 | C19 | 108.9° | 114.0° |
| N13 | S16 | C19 | C20 | 82.0° | 90.0° |
| S16 | N13 | C14 | C10 | 177.6° | 180.0° |
| N13 | S16 | C19 | N27 | 94.0° | 90.3° |
| O17 | S16 | O18 | C19 | 128.7° | 123.0° |
| O17 | S16 | C19 | C20 | 167.1° | 156.5° |
| O17 | S16 | C19 | N27 | 17.0° | 23.2° |
| O18 | S16 | C19 | C20 | 31.7° | 23.5° |
| O18 | S16 | C19 | N27 | 152.4° | 156.2° |
| S16 | C19 | C20 | N27 | 176.5° | 179.7° |
| S16 | C19 | C20 | N21 | 177.7° | 179.7° |
| S16 | C19 | N27 | C26 | 5.0° | 0.2° |
| S16 | C19 | N27 | C22 | 177.9° | 179.7° |
| S16 | C19 | C20 | H20 | 2.3° | 0.3° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.5° | 0.1° |
| C20 | C19 | N27 | C26 | 178.6° | 180.0° |
| C20 | C19 | N27 | C22 | 1.4° | 0.0° |
| C20 | N21 | C22 | C23 | 179.1° | 180.0° |
| N21 | C20 | C19 | N27 | 1.2° | 0.1° |
| C20 | N21 | C22 | N27 | 0.4° | 0.1° |
| N21 | C22 | C23 | N27 | 178.7° | 179.9° |
| N21 | C22 | C23 | C24 | 179.7° | 179.9° |
| N21 | C22 | N27 | C26 | 178.7° | 179.9° |
| N21 | C22 | N27 | C19 | 1.1° | 0.0° |
| C22 | N21 | C20 | H20 | 179.5° | 179.9° |
| N21 | C22 | C23 | H23 | 0.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.3° | 0.1° |
| C23 | C22 | N27 | C26 | 2.4° | 0.0° |
| C23 | C22 | N27 | C19 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 178.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 2.8° | 0.1° |
| C23 | C24 | C25 | C28 | 175.4° | 179.9° |
| C24 | C23 | C22 | N27 | 1.0° | 0.0° |
| C24 | C25 | C26 | C28 | 172.7° | 180.0° |
| C24 | C25 | C26 | N27 | 4.1° | 0.1° |
| C24 | C25 | C28 | C29 | 171.1° | 115.0° |
| C24 | C25 | C28 | C33 | 1.0° | 65.0° |
| C25 | C24 | C23 | H23 | 178.7° | 180.0° |
| C24 | C25 | C26 | H26 | 175.9° | 180.0° |
| C25 | C26 | N27 | H26 | 180.0° | 179.9° |
| C26 | C25 | C28 | C29 | 1.4° | 65.0° |
| C25 | C26 | N27 | C19 | 179.2° | 179.9° |
| C25 | C26 | N27 | C22 | 4.0° | 0.0° |
| C26 | C25 | C28 | C33 | 173.5° | 115.0° |
| C26 | C25 | C24 | H24 | 177.2° | 180.0° |
| N27 | C26 | C25 | C28 | 176.8° | 179.9° |
| C26 | N27 | C19 | C22 | 177.2° | 180.0° |
| C25 | C28 | C29 | C33 | 173.7° | 179.9° |
| C25 | C28 | C29 | N30 | 176.3° | 179.9° |
| C25 | C28 | C33 | N31 | 176.5° | 179.7° |
| C28 | C25 | C24 | H24 | 4.6° | 0.0° |
| C25 | C28 | C33 | H33 | 3.5° | 0.0° |
| C28 | C25 | C26 | H26 | 3.2° | 0.0° |
| C25 | C28 | C29 | H29 | 3.7° | 0.1° |
| C28 | C29 | N30 | H29 | 180.0° | 180.0° |
| C28 | C29 | N30 | N31 | 1.0° | 0.2° |
| C29 | C28 | C33 | N31 | 3.1° | 0.2° |
| C29 | C28 | C33 | H33 | 176.9° | 180.0° |
| C29 | N30 | N31 | C32 | 179.3° | 179.9° |
| C29 | N30 | N31 | C33 | 1.1° | 0.4° |
| N30 | C29 | C28 | C33 | 2.6° | 0.0° |
| N30 | N31 | C32 | C33 | 177.9° | 179.5° |
| N30 | N31 | C33 | C28 | 2.7° | 0.4° |
| N30 | N31 | C32 | H32A | 0.0° | 90.0° |
| N30 | N31 | C32 | H32B | 120.0° | 150.0° |
| N30 | N31 | C32 | H32C | 120.0° | 30.0° |
| N30 | N31 | C33 | H33 | 177.3° | 179.9° |
| N31 | N30 | C29 | H29 | 179.0° | 179.8° |
| C32 | N31 | C33 | C28 | 179.2° | 179.9° |
| N31 | C32 | H32A | H32B | 120.0° | 120.0° |
| N31 | C32 | H32A | H32C | 120.0° | 120.0° |
| N31 | C32 | H32B | H32C | 120.0° | 120.0° |
| C32 | N31 | C33 | H33 | 0.8° | 0.3° |
| N31 | C33 | C28 | H33 | 180.0° | 179.8° |
| C33 | N31 | C32 | H32A | 177.9° | 90.5° |
| C33 | N31 | C32 | H32B | 62.1° | 29.5° |
| C33 | N31 | C32 | H32C | 57.9° | 149.5° |
| N6 | N2 | C1 | H1A | 0.0° | 89.9° |
| N6 | N2 | C1 | H1B | 120.0° | 150.1° |
| N6 | N2 | C1 | H1C | 120.0° | 30.1° |
| N6 | N2 | C3 | H3 | 178.9° | 179.9° |
| N2 | N6 | C5 | H5 | 179.1° | 179.8° |
| C7 | C15 | C14 | C10 | 0.6° | 0.0° |
| C15 | C7 | C8 | H8 | 179.1° | 180.0° |
| C14 | C10 | C11 | H11 | 178.8° | 180.0° |
| C10 | C14 | C15 | H15 | 179.4° | 180.0° |
| N27 | C19 | C20 | H20 | 178.8° | 179.9° |
| C19 | N27 | C26 | H26 | 0.8° | 0.0° |
| N27 | C22 | C23 | H23 | 179.0° | 180.0° |
| C22 | N27 | C26 | H26 | 175.9° | 179.9° |
| C33 | C28 | C29 | H29 | 177.4° | 180.0° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H24 | C24 | C23 | H23 | 1.3° | 0.1° |
| H32A | C32 | H32B | H32C | 120.0° | 120.0° |
