A1AY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| N1 | C9 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | S1 | sing | 1.82Å | 1.80Å | |
| S1 | C8 | sing | 1.82Å | 1.80Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 116.7° | 120.0° |
| O1 | C1 | N1 | 120.3° | 120.0° |
| C2 | C1 | N1 | 123.1° | 120.0° |
| C1 | C2 | C3 | 126.8° | 126.0° |
| C1 | C2 | O2 | 123.5° | 126.0° |
| C1 | N1 | C6 | 127.6° | 119.7° |
| C1 | N1 | C9 | 118.6° | 119.6° |
| C3 | C2 | O2 | 109.7° | 108.0° |
| C2 | C3 | C4 | 107.6° | 106.7° |
| C2 | C3 | H3 | 126.2° | 126.6° |
| C2 | O2 | C5 | 107.0° | 109.4° |
| C3 | C4 | C5 | 106.1° | 107.1° |
| C3 | C4 | H4 | 127.0° | 126.4° |
| C4 | C3 | H3 | 126.2° | 126.7° |
| C4 | C5 | O2 | 109.6° | 108.8° |
| C4 | C5 | H5 | 125.2° | 125.6° |
| C5 | C4 | H4 | 127.0° | 126.4° |
| O2 | C5 | H5 | 125.2° | 125.7° |
| C6 | N1 | C9 | 113.8° | 120.7° |
| N1 | C6 | C7 | 111.4° | 109.5° |
| N1 | C6 | H62 | 109.0° | 109.5° |
| N1 | C6 | H63 | 109.0° | 109.5° |
| N1 | C9 | C8 | 111.6° | 109.5° |
| N1 | C9 | H93 | 108.9° | 109.5° |
| N1 | C9 | H92 | 108.9° | 109.5° |
| C6 | C7 | S1 | 112.2° | 108.8° |
| C7 | C6 | H62 | 109.0° | 109.5° |
| C7 | C6 | H63 | 109.0° | 109.5° |
| C6 | C7 | H72 | 108.8° | 109.6° |
| C6 | C7 | H73 | 108.8° | 109.6° |
| C7 | S1 | C8 | 96.6° | 102.3° |
| S1 | C7 | H72 | 108.8° | 109.6° |
| S1 | C7 | H73 | 108.8° | 109.6° |
| S1 | C8 | C9 | 111.6° | 108.8° |
| S1 | C8 | H82 | 108.9° | 109.6° |
| S1 | C8 | H83 | 109.0° | 109.7° |
| C9 | C8 | H82 | 108.9° | 109.6° |
| C9 | C8 | H83 | 108.9° | 109.5° |
| C8 | C9 | H93 | 108.9° | 109.5° |
| C8 | C9 | H92 | 108.9° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.6° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.7° |
| H93 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.9° | 179.9° |
| O1 | C1 | C2 | C3 | 20.2° | 6.5° |
| O1 | C1 | C2 | O2 | 158.2° | 173.6° |
| O1 | C1 | N1 | C6 | 176.0° | 5.6° |
| O1 | C1 | N1 | C9 | 3.6° | 174.5° |
| C1 | C2 | C3 | O2 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | O2 | C5 | 179.7° | 180.0° |
| C2 | C1 | N1 | C6 | 5.2° | 174.5° |
| C2 | C1 | N1 | C9 | 175.3° | 5.5° |
| C1 | C2 | C3 | H3 | 0.7° | 0.1° |
| N1 | C1 | C2 | C3 | 158.6° | 173.5° |
| N1 | C1 | C2 | O2 | 22.9° | 6.4° |
| C1 | N1 | C6 | C9 | 179.6° | 180.0° |
| C1 | N1 | C6 | C7 | 141.1° | 114.9° |
| C1 | N1 | C9 | C8 | 148.0° | 114.9° |
| C1 | N1 | C6 | H62 | 20.8° | 125.1° |
| C1 | N1 | C6 | H63 | 98.6° | 5.0° |
| C1 | N1 | C9 | H93 | 27.7° | 125.1° |
| C1 | N1 | C9 | H92 | 91.7° | 5.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | O2 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| O2 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | O2 | C5 | C4 | 0.9° | 0.0° |
| C2 | O2 | C5 | H5 | 179.1° | 179.7° |
| O2 | C2 | C3 | H3 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O2 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C5 | O2 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| O2 | C5 | C4 | H4 | 179.5° | 179.9° |
| N1 | C6 | C7 | H62 | 120.3° | 120.0° |
| N1 | C6 | C7 | H63 | 120.3° | 120.0° |
| N1 | C6 | C7 | S1 | 71.2° | 57.7° |
| C6 | N1 | C9 | C8 | 31.6° | 65.1° |
| N1 | C6 | H62 | H63 | 119.2° | 120.0° |
| N1 | C6 | C7 | H72 | 49.3° | 177.5° |
| N1 | C6 | C7 | H73 | 168.4° | 62.2° |
| C6 | N1 | C9 | H93 | 152.0° | 54.9° |
| C6 | N1 | C9 | H92 | 88.7° | 174.9° |
| C9 | N1 | C6 | C7 | 39.3° | 65.1° |
| N1 | C9 | C8 | S1 | 72.0° | 57.6° |
| N1 | C9 | C8 | H93 | 120.3° | 120.0° |
| N1 | C9 | C8 | H92 | 120.3° | 120.0° |
| N1 | C9 | C8 | H82 | 167.6° | 62.2° |
| N1 | C9 | C8 | H83 | 48.3° | 177.6° |
| C9 | N1 | C6 | H62 | 159.6° | 54.9° |
| C9 | N1 | C6 | H63 | 81.0° | 174.9° |
| N1 | C9 | H93 | H92 | 119.0° | 120.0° |
| C6 | C7 | S1 | H72 | 120.4° | 119.8° |
| C6 | C7 | S1 | H73 | 120.4° | 119.8° |
| C6 | C7 | S1 | C8 | 28.3° | 54.6° |
| C7 | C6 | H62 | H63 | 119.1° | 120.0° |
| C6 | C7 | H72 | H73 | 118.7° | 120.3° |
| C7 | S1 | C8 | C9 | 35.9° | 54.5° |
| C7 | S1 | C8 | H82 | 156.2° | 65.3° |
| C7 | S1 | C8 | H83 | 84.4° | 174.4° |
| S1 | C7 | C6 | H62 | 168.5° | 62.3° |
| S1 | C7 | C6 | H63 | 49.1° | 177.7° |
| S1 | C7 | H72 | H73 | 118.8° | 120.4° |
| S1 | C8 | C9 | H82 | 120.3° | 119.8° |
| S1 | C8 | C9 | H83 | 120.3° | 119.9° |
| S1 | C8 | H82 | H83 | 119.1° | 120.5° |
| C8 | S1 | C7 | H72 | 92.1° | 174.3° |
| C8 | S1 | C7 | H73 | 148.7° | 65.3° |
| S1 | C8 | C9 | H93 | 167.6° | 62.3° |
| S1 | C8 | C9 | H92 | 48.3° | 177.7° |
| C9 | C8 | H82 | H83 | 119.0° | 120.2° |
| C8 | C9 | H93 | H92 | 119.0° | 120.0° |
| H82 | C8 | C9 | H93 | 47.3° | 177.8° |
| H82 | C8 | C9 | H92 | 72.0° | 57.8° |
| H83 | C8 | C9 | H93 | 72.0° | 57.6° |
| H83 | C8 | C9 | H92 | 168.6° | 62.4° |
| H5 | C5 | C4 | H4 | 0.5° | 0.4° |
| H62 | C6 | C7 | H72 | 71.0° | 57.4° |
| H62 | C6 | C7 | H73 | 48.1° | 177.8° |
| H63 | C6 | C7 | H72 | 169.6° | 62.6° |
| H63 | C6 | C7 | H73 | 71.3° | 57.8° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
