A1AY7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.41Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C3 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | O2 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 120.0° | 126.7° |
| C1 | C2 | C10 | 128.7° | 126.7° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| N1 | C2 | C10 | 111.3° | 106.6° |
| C2 | N1 | O1 | 106.0° | 111.9° |
| C2 | C10 | C3 | 106.3° | 103.9° |
| C2 | C10 | C11 | 126.4° | 128.1° |
| N1 | O1 | C3 | 108.9° | 111.5° |
| O1 | C3 | C4 | 115.4° | 126.9° |
| O1 | C3 | C10 | 107.5° | 106.2° |
| C4 | C3 | C10 | 137.1° | 126.9° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | C9 | 121.2° | 120.2° |
| C3 | C10 | C11 | 127.3° | 128.1° |
| C5 | C4 | C9 | 118.5° | 119.7° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C4 | C9 | C8 | 120.5° | 119.9° |
| C4 | C9 | H9 | 119.8° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.9° | 120.2° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C8 | C7 | H7 | 120.1° | 119.8° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C10 | C11 | O2 | 114.0° | 109.5° |
| C10 | C11 | H112 | 108.3° | 109.5° |
| C10 | C11 | H113 | 108.3° | 109.5° |
| O2 | C11 | H112 | 108.3° | 109.4° |
| O2 | C11 | H113 | 108.3° | 109.5° |
| C11 | O2 | H2 | 109.5° | 114.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C10 | 179.7° | 179.9° |
| C1 | C2 | N1 | O1 | 179.9° | 180.0° |
| C1 | C2 | C10 | C3 | 179.8° | 180.0° |
| C1 | C2 | C10 | C11 | 0.3° | 0.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | N1 | O1 | C3 | 0.1° | 0.0° |
| N1 | C2 | C10 | C3 | 0.2° | 0.0° |
| N1 | C2 | C10 | C11 | 180.0° | 180.0° |
| N1 | C2 | C1 | H12 | 0.0° | 89.9° |
| N1 | C2 | C1 | H13 | 120.0° | 150.1° |
| N1 | C2 | C1 | H11 | 120.0° | 30.1° |
| C10 | C2 | N1 | O1 | 0.2° | 0.1° |
| C2 | C10 | C3 | O1 | 0.1° | 0.0° |
| C2 | C10 | C3 | C4 | 179.9° | 180.0° |
| C2 | C10 | C3 | C11 | 179.8° | 179.9° |
| C2 | C10 | C11 | O2 | 39.3° | 84.4° |
| C10 | C2 | C1 | H12 | 179.7° | 90.0° |
| C10 | C2 | C1 | H13 | 59.6° | 30.0° |
| C10 | C2 | C1 | H11 | 60.3° | 150.0° |
| C2 | C10 | C11 | H112 | 81.4° | 155.7° |
| C2 | C10 | C11 | H113 | 160.0° | 35.7° |
| N1 | O1 | C3 | C4 | 180.0° | 179.9° |
| N1 | O1 | C3 | C10 | 0.0° | 0.0° |
| O1 | C3 | C4 | C10 | 180.0° | 179.9° |
| O1 | C3 | C4 | C5 | 2.2° | 46.8° |
| O1 | C3 | C4 | C9 | 177.7° | 133.0° |
| O1 | C3 | C10 | C11 | 179.9° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 179.8° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C9 | C8 | 179.9° | 179.8° |
| C4 | C3 | C10 | C11 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 0.0° | 0.2° |
| C3 | C4 | C9 | H9 | 0.1° | 0.3° |
| C10 | C3 | C4 | C5 | 177.8° | 133.3° |
| C10 | C3 | C4 | C9 | 2.3° | 46.9° |
| C3 | C10 | C11 | O2 | 140.5° | 95.7° |
| C3 | C10 | C11 | H112 | 98.8° | 24.2° |
| C3 | C10 | C11 | H113 | 19.9° | 144.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 179.9° | 179.9° |
| C9 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C10 | C11 | O2 | H112 | 120.6° | 120.0° |
| C10 | C11 | O2 | H113 | 120.7° | 120.0° |
| C10 | C11 | H112 | H113 | 118.0° | 120.0° |
| C10 | C11 | O2 | H2 | 180.0° | 180.0° |
| O2 | C11 | H112 | H113 | 117.9° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H12 | C1 | H13 | H11 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.1° |
| H112 | C11 | O2 | H2 | 59.4° | 60.0° |
| H113 | C11 | O2 | H2 | 59.3° | 59.9° |
