A1AYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 121.7° | 120.1° |
| N1 | C1 | C6 | 119.8° | 120.1° |
| C1 | N1 | H12 | 109.5° | 120.1° |
| C1 | N1 | H11 | 109.5° | 120.0° |
| C2 | C1 | C6 | 118.5° | 119.8° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C1 | C6 | C5 | 119.5° | 119.9° |
| C1 | C6 | O1 | 124.4° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | O1 | 116.1° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C6 | O1 | C7 | 118.4° | 117.0° |
| O1 | C7 | C8 | 110.1° | 109.6° |
| O1 | C7 | C11 | 108.5° | 109.5° |
| O1 | C7 | H7 | 109.5° | 109.6° |
| C8 | C7 | C11 | 110.6° | 109.0° |
| C7 | C8 | C9 | 110.1° | 109.2° |
| C8 | C7 | H7 | 109.0° | 109.6° |
| C7 | C8 | H82 | 109.3° | 109.5° |
| C7 | C8 | H83 | 109.3° | 109.5° |
| C7 | C11 | C10 | 108.3° | 109.2° |
| C7 | C11 | H113 | 109.8° | 109.5° |
| C7 | C11 | H112 | 109.8° | 109.5° |
| C11 | C7 | H7 | 109.0° | 109.5° |
| C8 | C9 | O2 | 111.3° | 109.4° |
| C9 | C8 | H82 | 109.3° | 109.5° |
| C9 | C8 | H83 | 109.3° | 109.6° |
| C8 | C9 | H93 | 109.0° | 109.5° |
| C8 | C9 | H92 | 109.0° | 109.5° |
| C9 | O2 | C10 | 114.1° | 114.1° |
| O2 | C9 | H93 | 109.0° | 109.4° |
| O2 | C9 | H92 | 109.0° | 109.5° |
| O2 | C10 | C11 | 112.0° | 109.4° |
| O2 | C10 | H102 | 108.8° | 109.5° |
| O2 | C10 | H103 | 108.8° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C11 | C10 | H103 | 108.8° | 109.5° |
| C10 | C11 | H113 | 109.8° | 109.6° |
| C10 | C11 | H112 | 109.8° | 109.6° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.6° |
| H93 | C9 | H92 | 109.5° | 109.5° |
| H12 | N1 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 179.3° | 180.0° |
| N1 | C1 | C2 | C3 | 179.6° | 180.0° |
| N1 | C1 | C6 | C5 | 180.0° | 179.6° |
| N1 | C1 | C6 | O1 | 1.2° | 0.0° |
| N1 | C1 | C2 | H2 | 0.4° | 0.3° |
| C1 | N1 | H12 | H11 | 120.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | O1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | C1 | N1 | H12 | 180.0° | 0.0° |
| C2 | C1 | N1 | H11 | 60.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.7° |
| C1 | C6 | C5 | O1 | 178.9° | 179.5° |
| C1 | C6 | O1 | C7 | 146.5° | 174.0° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.2° | 179.8° |
| C6 | C1 | N1 | H12 | 0.7° | 180.0° |
| C6 | C1 | N1 | H11 | 119.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | O1 | 179.7° | 179.8° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | O1 | C7 | 34.7° | 5.5° |
| C6 | C5 | C4 | H4 | 179.5° | 179.6° |
| C6 | O1 | C7 | C8 | 92.8° | 155.2° |
| C6 | O1 | C7 | C11 | 146.0° | 85.3° |
| O1 | C6 | C5 | H5 | 0.3° | 0.3° |
| C6 | O1 | C7 | H7 | 27.1° | 34.9° |
| O1 | C7 | C8 | C11 | 120.0° | 119.8° |
| O1 | C7 | C8 | H7 | 120.2° | 120.3° |
| O1 | C7 | C11 | H7 | 119.2° | 120.3° |
| O1 | C7 | C8 | C9 | 101.4° | 176.9° |
| O1 | C7 | C11 | C10 | 57.9° | 176.9° |
| O1 | C7 | C11 | H113 | 61.9° | 63.2° |
| O1 | C7 | C11 | H112 | 177.7° | 56.9° |
| O1 | C7 | C8 | H82 | 138.6° | 63.3° |
| O1 | C7 | C8 | H83 | 18.7° | 56.9° |
| C8 | C7 | C11 | H7 | 119.9° | 119.8° |
| C7 | C8 | C9 | H82 | 120.1° | 119.9° |
| C7 | C8 | C9 | H83 | 120.1° | 120.0° |
| C7 | C8 | C9 | O2 | 42.3° | 57.6° |
| C8 | C7 | C11 | C10 | 63.0° | 57.0° |
| C8 | C7 | C11 | H113 | 177.2° | 176.9° |
| C8 | C7 | C11 | H112 | 56.8° | 63.0° |
| C7 | C8 | H82 | H83 | 119.7° | 120.1° |
| C7 | C8 | C9 | H93 | 78.0° | 62.3° |
| C7 | C8 | C9 | H92 | 162.6° | 177.6° |
| C11 | C7 | C8 | C9 | 18.6° | 57.0° |
| C7 | C11 | C10 | O2 | 45.4° | 57.6° |
| C7 | C11 | C10 | H113 | 119.8° | 119.9° |
| C7 | C11 | C10 | H112 | 119.8° | 120.0° |
| C7 | C11 | C10 | H102 | 165.7° | 177.6° |
| C7 | C11 | C10 | H103 | 75.0° | 62.4° |
| C7 | C11 | H113 | H112 | 120.5° | 120.1° |
| C11 | C7 | C8 | H82 | 101.5° | 176.9° |
| C11 | C7 | C8 | H83 | 138.7° | 63.0° |
| C8 | C9 | O2 | H93 | 120.3° | 119.9° |
| C8 | C9 | O2 | H92 | 120.3° | 120.0° |
| C8 | C9 | O2 | C10 | 62.9° | 61.2° |
| C9 | C8 | C7 | H7 | 138.5° | 62.8° |
| C9 | C8 | H82 | H83 | 119.7° | 120.2° |
| C8 | C9 | H93 | H92 | 119.1° | 120.1° |
| C9 | O2 | C10 | C11 | 15.9° | 61.2° |
| C9 | O2 | C10 | H102 | 104.4° | 178.9° |
| C9 | O2 | C10 | H103 | 136.3° | 58.8° |
| O2 | C9 | C8 | H82 | 162.4° | 177.5° |
| O2 | C9 | C8 | H83 | 77.8° | 62.3° |
| O2 | C9 | H93 | H92 | 119.2° | 120.0° |
| O2 | C10 | C11 | H102 | 120.4° | 119.9° |
| O2 | C10 | C11 | H103 | 120.4° | 120.0° |
| O2 | C10 | H102 | H103 | 118.8° | 120.0° |
| O2 | C10 | C11 | H113 | 165.2° | 177.5° |
| O2 | C10 | C11 | H112 | 74.5° | 62.3° |
| C10 | O2 | C9 | H93 | 57.3° | 58.8° |
| C10 | O2 | C9 | H92 | 176.8° | 178.9° |
| C11 | C10 | H102 | H103 | 118.9° | 120.0° |
| C10 | C11 | H113 | H112 | 120.5° | 120.2° |
| C10 | C11 | C7 | H7 | 177.1° | 62.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H102 | C10 | C11 | H113 | 74.4° | 62.6° |
| H102 | C10 | C11 | H112 | 45.9° | 57.6° |
| H103 | C10 | C11 | H113 | 44.9° | 57.5° |
| H103 | C10 | C11 | H112 | 165.2° | 177.7° |
| H113 | C11 | C7 | H7 | 57.3° | 57.1° |
| H112 | C11 | C7 | H7 | 63.1° | 177.2° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H7 | C7 | C8 | H82 | 18.4° | 57.0° |
| H7 | C7 | C8 | H83 | 101.4° | 177.2° |
| H82 | C8 | C9 | H93 | 42.1° | 57.6° |
| H82 | C8 | C9 | H92 | 77.3° | 62.5° |
| H83 | C8 | C9 | H93 | 161.9° | 177.8° |
| H83 | C8 | C9 | H92 | 42.5° | 57.7° |
