A6N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | C16 | sing | 1.51Å | 1.49Å | |
| O2 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | S1 | sing | 1.81Å | 1.77Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N20 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.35Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.36Å | Aromatic |
| N18 | C21 | sing | 1.40Å | 1.43Å | |
| N19 | N20 | doub | 1.29Å | 1.31Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | O3 | sing | 1.66Å | 1.43Å | |
| S1 | O4 | sing | 1.66Å | 1.43Å | |
| S1 | N5 | sing | 1.75Å | 1.60Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN51 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C16 | 108.7° | 109.5° |
| C1 | O2 | C4 | 119.4° | 117.0° |
| O2 | C1 | H1 | 109.7° | 109.5° |
| O2 | C1 | H11 | 109.7° | 109.5° |
| C1 | C16 | C17 | 129.9° | 126.7° |
| C1 | C16 | N20 | 121.9° | 126.8° |
| C16 | C1 | H1 | 109.7° | 109.5° |
| C16 | C1 | H11 | 109.7° | 109.5° |
| O2 | C4 | C5 | 116.9° | 120.1° |
| O2 | C4 | C9 | 122.8° | 120.0° |
| C5 | C4 | C9 | 120.3° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C9 | C8 | 119.9° | 119.9° |
| C4 | C9 | H9 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C6 | C7 | S1 | 119.8° | 120.0° |
| C7 | C6 | H6 | 120.2° | 119.9° |
| C8 | C7 | S1 | 119.4° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C7 | C8 | H8 | 120.2° | 119.9° |
| C7 | S1 | O3 | 106.8° | 180.0° |
| C7 | S1 | O4 | 106.9° | 90.0° |
| C7 | S1 | N5 | 108.0° | 90.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C17 | C16 | N20 | 108.2° | 106.6° |
| C16 | C17 | N18 | 105.3° | 106.0° |
| C16 | C17 | H17 | 127.4° | 127.0° |
| C16 | N20 | N19 | 109.2° | 109.1° |
| C17 | N18 | N19 | 110.4° | 108.1° |
| C17 | N18 | C21 | 129.1° | 126.0° |
| N18 | C17 | H17 | 127.3° | 127.0° |
| N19 | N18 | C21 | 120.5° | 125.9° |
| N18 | N19 | N20 | 106.9° | 110.2° |
| N18 | C21 | C22 | 119.9° | 120.1° |
| N18 | C21 | C26 | 119.8° | 120.0° |
| C22 | C21 | C26 | 120.2° | 119.9° |
| C21 | C22 | C23 | 119.6° | 119.9° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C21 | C26 | C25 | 119.6° | 119.9° |
| C21 | C26 | H26 | 120.2° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.2° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | C26 | 120.3° | 120.1° |
| C25 | C24 | H24 | 120.1° | 119.9° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| O3 | S1 | O4 | 118.6° | 90.0° |
| O3 | S1 | N5 | 108.1° | 90.0° |
| S1 | O3 | H2 | 109.5° | 114.0° |
| O4 | S1 | N5 | 108.0° | 120.0° |
| S1 | O4 | H3 | 109.5° | 114.0° |
| S1 | N5 | HN5 | 109.5° | 111.0° |
| S1 | N5 | HN51 | 109.5° | 111.0° |
| H1 | C1 | H11 | 109.5° | 109.4° |
| HN5 | N5 | HN51 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C16 | H1 | 119.9° | 120.0° |
| O2 | C1 | C16 | H11 | 119.9° | 120.0° |
| C1 | O2 | C4 | C5 | 179.3° | 180.0° |
| C1 | O2 | C4 | C9 | 1.0° | 0.3° |
| O2 | C1 | C16 | C17 | 86.3° | 0.0° |
| O2 | C1 | C16 | N20 | 92.6° | 179.7° |
| O2 | C1 | H1 | H11 | 120.3° | 120.0° |
| C16 | C1 | O2 | C4 | 162.8° | 180.0° |
| C1 | C16 | C17 | N20 | 179.1° | 179.8° |
| C1 | C16 | C17 | N18 | 178.7° | 180.0° |
| C1 | C16 | N20 | N19 | 179.0° | 179.9° |
| C16 | C1 | H1 | H11 | 120.4° | 120.0° |
| C1 | C16 | C17 | H17 | 1.3° | 0.0° |
| O2 | C4 | C5 | C9 | 178.3° | 179.7° |
| O2 | C4 | C5 | C6 | 176.8° | 180.0° |
| O2 | C4 | C9 | C8 | 176.1° | 179.7° |
| C4 | O2 | C1 | H1 | 42.9° | 60.0° |
| C4 | O2 | C1 | H11 | 77.3° | 60.0° |
| O2 | C4 | C5 | H5 | 3.2° | 0.1° |
| O2 | C4 | C9 | H9 | 3.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C9 | C8 | 2.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C9 | H9 | 177.9° | 179.7° |
| C9 | C4 | C5 | C6 | 1.5° | 0.3° |
| C4 | C9 | C8 | C7 | 0.9° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 178.5° | 179.8° |
| C4 | C9 | C8 | H8 | 179.1° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.4° | 0.0° |
| C5 | C6 | C7 | S1 | 174.6° | 180.0° |
| C6 | C7 | C8 | S1 | 176.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.3° |
| C6 | C7 | S1 | O3 | 23.0° | 7.2° |
| C6 | C7 | S1 | O4 | 104.8° | 79.8° |
| C6 | C7 | S1 | N5 | 139.1° | 160.2° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.2° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | S1 | O3 | 161.0° | 172.8° |
| C8 | C7 | S1 | O4 | 71.2° | 100.2° |
| C8 | C7 | S1 | N5 | 44.9° | 19.8° |
| C8 | C7 | C6 | H6 | 178.6° | 180.0° |
| C7 | C8 | C9 | H9 | 179.0° | 179.7° |
| S1 | C7 | C8 | C9 | 175.2° | 179.7° |
| C7 | S1 | O3 | O4 | 120.7° | 72.6° |
| C7 | S1 | O3 | N5 | 116.0° | 167.4° |
| C7 | S1 | O4 | N5 | 116.0° | 90.0° |
| S1 | C7 | C6 | H6 | 5.4° | 0.0° |
| S1 | C7 | C8 | H8 | 4.8° | 0.1° |
| C7 | S1 | O3 | H2 | 180.0° | 107.4° |
| C7 | S1 | O4 | H3 | 180.0° | 90.0° |
| C7 | S1 | N5 | HN5 | 180.0° | 45.9° |
| C7 | S1 | N5 | HN51 | 60.0° | 78.0° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | N19 | 0.5° | 0.0° |
| C16 | C17 | N18 | C21 | 177.9° | 180.0° |
| C17 | C16 | N20 | N19 | 0.2° | 0.3° |
| C17 | C16 | C1 | H1 | 153.8° | 120.0° |
| C17 | C16 | C1 | H11 | 33.5° | 120.0° |
| N20 | C16 | C17 | N18 | 0.4° | 0.2° |
| C16 | N20 | N19 | N18 | 0.1° | 0.4° |
| N20 | C16 | C1 | H1 | 27.3° | 59.7° |
| N20 | C16 | C1 | H11 | 147.5° | 60.3° |
| N20 | C16 | C17 | H17 | 179.6° | 179.8° |
| C17 | N18 | N19 | C21 | 178.6° | 180.0° |
| C17 | N18 | N19 | N20 | 0.4° | 0.2° |
| C17 | N18 | C21 | C22 | 148.0° | 180.0° |
| C17 | N18 | C21 | C26 | 30.1° | 0.3° |
| N19 | N18 | C21 | C22 | 30.3° | 0.0° |
| N19 | N18 | C21 | C26 | 151.7° | 179.7° |
| N19 | N18 | C17 | H17 | 179.5° | 180.0° |
| C21 | N18 | N19 | N20 | 178.2° | 179.8° |
| N18 | C21 | C22 | C26 | 178.0° | 179.7° |
| N18 | C21 | C22 | C23 | 177.8° | 180.0° |
| N18 | C21 | C26 | C25 | 177.7° | 179.8° |
| C21 | N18 | C17 | H17 | 2.1° | 0.0° |
| N18 | C21 | C22 | H22 | 2.2° | 0.1° |
| N18 | C21 | C26 | H26 | 2.3° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C26 | C25 | 0.4° | 0.5° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | C26 | H26 | 179.6° | 179.7° |
| C26 | C21 | C22 | C23 | 0.3° | 0.3° |
| C21 | C26 | C25 | C24 | 0.1° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C21 | C22 | H22 | 179.7° | 179.8° |
| C21 | C26 | C25 | H25 | 179.9° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C24 | C23 | C22 | H22 | 179.9° | 180.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C24 | C25 | C26 | H26 | 179.8° | 179.7° |
| C26 | C25 | C24 | H24 | 179.8° | 179.7° |
| O3 | S1 | O4 | N5 | 123.3° | 90.0° |
| O3 | S1 | O4 | H3 | 59.3° | 90.0° |
| O3 | S1 | N5 | HN5 | 64.7° | 134.1° |
| O3 | S1 | N5 | HN51 | 55.3° | 102.0° |
| O4 | S1 | O3 | H2 | 59.4° | 180.0° |
| O4 | S1 | N5 | HN5 | 64.7° | 135.9° |
| O4 | S1 | N5 | HN51 | 175.3° | 12.0° |
| N5 | S1 | O3 | H2 | 63.9° | 60.0° |
| N5 | S1 | O4 | H3 | 64.0° | 180.0° |
| S1 | N5 | HN5 | HN51 | 120.0° | 124.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H8 | C8 | C9 | H9 | 1.0° | 0.1° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
