A1H0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | O3 | sing | 1.35Å | 1.25Å | |
| C2 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | N11 | sing | 1.36Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.50Å | |
| C15 | O16 | doub | 1.22Å | 1.25Å | |
| C15 | O17 | sing | 1.35Å | 1.26Å | |
| C12 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C18 | O20 | sing | 1.35Å | 1.23Å | |
| C8 | C21 | sing | 1.48Å | 1.52Å | |
| C21 | O22 | doub | 1.21Å | 1.28Å | |
| C21 | O23 | sing | 1.35Å | 1.27Å | |
| C6 | C24 | sing | 1.48Å | 1.52Å | |
| C24 | O25 | doub | 1.21Å | 1.25Å | |
| C24 | O26 | sing | 1.35Å | 1.26Å | |
| C9 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å | |
| O23 | H3 | sing | 0.97Å | 0.95Å | |
| O26 | H4 | sing | 0.97Å | 0.95Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 124.9° | 120.0° |
| O1 | C2 | C4 | 117.6° | 120.0° |
| O3 | C2 | C4 | 117.4° | 120.0° |
| C2 | O3 | H6 | 109.5° | 117.0° |
| C2 | C4 | C5 | 118.1° | 120.9° |
| C2 | C4 | C9 | 121.3° | 120.9° |
| C4 | C5 | C6 | 118.0° | 119.2° |
| C5 | C4 | C9 | 120.6° | 118.1° |
| C4 | C5 | H5 | 121.0° | 120.4° |
| C5 | C6 | N7 | 123.0° | 121.2° |
| C5 | C6 | C24 | 120.1° | 119.4° |
| C6 | C5 | H5 | 121.0° | 120.4° |
| C6 | N7 | C8 | 119.1° | 122.1° |
| N7 | C6 | C24 | 116.9° | 119.5° |
| N7 | C8 | C9 | 122.8° | 120.6° |
| N7 | C8 | C21 | 114.0° | 119.7° |
| C8 | C9 | C10 | 124.6° | 120.6° |
| C9 | C8 | C21 | 123.2° | 119.7° |
| C8 | C9 | C4 | 116.5° | 118.8° |
| C9 | C10 | N11 | 121.4° | 125.9° |
| C10 | C9 | C4 | 119.0° | 120.6° |
| C9 | C10 | C14 | 131.3° | 125.9° |
| C10 | N11 | C12 | 110.2° | 109.1° |
| N11 | C10 | C14 | 107.0° | 108.1° |
| C10 | N11 | H11 | 124.9° | 125.5° |
| N11 | C12 | C13 | 107.8° | 108.5° |
| N11 | C12 | C18 | 121.0° | 125.8° |
| C12 | N11 | H11 | 124.9° | 125.4° |
| C12 | C13 | C14 | 107.6° | 107.2° |
| C13 | C12 | C18 | 131.2° | 125.7° |
| C12 | C13 | H13 | 126.2° | 126.4° |
| C13 | C14 | C15 | 124.9° | 126.4° |
| C13 | C14 | C10 | 107.3° | 107.0° |
| C14 | C13 | H13 | 126.2° | 126.4° |
| C14 | C15 | O16 | 117.5° | 120.0° |
| C14 | C15 | O17 | 117.2° | 120.0° |
| C15 | C14 | C10 | 127.8° | 126.5° |
| O16 | C15 | O17 | 125.3° | 120.0° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C12 | C18 | O19 | 117.4° | 120.0° |
| C12 | C18 | O20 | 118.3° | 120.0° |
| O19 | C18 | O20 | 124.3° | 120.0° |
| C18 | O20 | H2 | 109.5° | 117.0° |
| C8 | C21 | O22 | 117.1° | 120.0° |
| C8 | C21 | O23 | 117.0° | 120.0° |
| O22 | C21 | O23 | 125.8° | 120.0° |
| C21 | O23 | H3 | 109.5° | 117.0° |
| C6 | C24 | O25 | 117.6° | 120.0° |
| C6 | C24 | O26 | 117.4° | 120.0° |
| O25 | C24 | O26 | 125.0° | 120.0° |
| C24 | O26 | H4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.0° | 180.0° |
| O1 | C2 | C4 | C5 | 127.0° | 180.0° |
| O1 | C2 | C4 | C9 | 50.6° | 0.3° |
| O1 | C2 | O3 | H6 | 0.0° | 0.0° |
| O3 | C2 | C4 | C5 | 53.9° | 0.0° |
| O3 | C2 | C4 | C9 | 128.5° | 179.7° |
| C2 | C4 | C5 | C9 | 177.6° | 179.8° |
| C2 | C4 | C5 | C6 | 175.9° | 180.0° |
| C2 | C4 | C9 | C8 | 176.1° | 179.7° |
| C2 | C4 | C9 | C10 | 5.1° | 0.3° |
| C2 | C4 | C5 | H5 | 4.1° | 0.1° |
| C4 | C2 | O3 | H6 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 1.4° | 0.1° |
| C5 | C4 | C9 | C8 | 1.4° | 0.0° |
| C5 | C4 | C9 | C10 | 177.4° | 179.4° |
| C4 | C5 | C6 | C24 | 178.2° | 180.0° |
| C5 | C6 | N7 | C24 | 179.6° | 179.9° |
| C5 | C6 | N7 | C8 | 0.9° | 0.7° |
| C5 | C6 | C24 | O25 | 10.5° | 0.0° |
| C5 | C6 | C24 | O26 | 170.0° | 180.0° |
| C6 | C5 | C4 | C9 | 1.7° | 0.2° |
| C6 | N7 | C8 | C9 | 0.6° | 1.0° |
| C6 | N7 | C8 | C21 | 179.2° | 179.1° |
| N7 | C6 | C24 | O25 | 169.9° | 179.9° |
| N7 | C6 | C24 | O26 | 9.6° | 0.1° |
| N7 | C6 | C5 | H5 | 178.6° | 180.0° |
| N7 | C8 | C9 | C21 | 179.7° | 179.9° |
| N7 | C8 | C9 | C10 | 177.9° | 180.0° |
| N7 | C8 | C21 | O22 | 11.7° | 180.0° |
| N7 | C8 | C21 | O23 | 166.8° | 0.0° |
| C8 | N7 | C6 | C24 | 178.7° | 179.3° |
| N7 | C8 | C9 | C4 | 0.9° | 0.6° |
| C8 | C9 | C10 | C4 | 178.7° | 179.4° |
| C8 | C9 | C10 | N11 | 77.1° | 90.1° |
| C9 | C8 | C21 | O22 | 168.0° | 0.0° |
| C9 | C8 | C21 | O23 | 13.4° | 180.0° |
| C8 | C9 | C10 | C14 | 109.5° | 90.3° |
| C9 | C10 | N11 | C14 | 174.8° | 179.7° |
| C9 | C10 | N11 | C12 | 174.6° | 179.7° |
| C9 | C10 | C14 | C13 | 174.0° | 179.7° |
| C9 | C10 | C14 | C15 | 4.2° | 0.3° |
| C10 | C9 | C8 | C21 | 2.4° | 0.0° |
| C9 | C10 | N11 | H11 | 5.4° | 0.4° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 0.2° | 0.0° |
| N11 | C10 | C14 | C13 | 0.1° | 0.0° |
| N11 | C10 | C14 | C15 | 178.3° | 180.0° |
| C10 | N11 | C12 | C18 | 178.4° | 180.0° |
| N11 | C10 | C9 | C4 | 104.2° | 90.5° |
| N11 | C12 | C13 | C18 | 178.3° | 180.0° |
| N11 | C12 | C13 | C14 | 0.1° | 0.0° |
| N11 | C12 | C18 | O19 | 160.8° | 180.0° |
| N11 | C12 | C18 | O20 | 19.7° | 0.0° |
| C12 | N11 | C10 | C14 | 0.2° | 0.0° |
| N11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 178.2° | 180.0° |
| C13 | C12 | C18 | O19 | 17.4° | 0.1° |
| C13 | C12 | C18 | O20 | 162.1° | 179.9° |
| C12 | C13 | C14 | C10 | 0.0° | 0.0° |
| C13 | C12 | N11 | H11 | 179.8° | 179.9° |
| C13 | C14 | C15 | C10 | 177.9° | 180.0° |
| C13 | C14 | C15 | O16 | 12.2° | 180.0° |
| C13 | C14 | C15 | O17 | 168.7° | 0.0° |
| C14 | C13 | C12 | C18 | 178.2° | 180.0° |
| C14 | C15 | O16 | O17 | 179.0° | 179.9° |
| C15 | C14 | C13 | H13 | 1.7° | 0.0° |
| C14 | C15 | O17 | H1 | 179.0° | 180.0° |
| O16 | C15 | C14 | C10 | 165.6° | 0.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.0° |
| O17 | C15 | C14 | C10 | 13.4° | 179.9° |
| C12 | C18 | O19 | O20 | 179.5° | 180.0° |
| C18 | C12 | C13 | H13 | 1.7° | 0.0° |
| C18 | C12 | N11 | H11 | 1.6° | 0.0° |
| C12 | C18 | O20 | H2 | 179.4° | 180.0° |
| O19 | C18 | O20 | H2 | 0.0° | 0.0° |
| C8 | C21 | O22 | O23 | 178.4° | 180.0° |
| C21 | C8 | C9 | C4 | 178.9° | 179.4° |
| C8 | C21 | O23 | H3 | 178.4° | 180.0° |
| O22 | C21 | O23 | H3 | 0.0° | 0.0° |
| C6 | C24 | O25 | O26 | 179.4° | 180.0° |
| C24 | C6 | C5 | H5 | 1.9° | 0.1° |
| C6 | C24 | O26 | H4 | 179.5° | 179.9° |
| O25 | C24 | O26 | H4 | 0.0° | 0.0° |
| C4 | C9 | C10 | C14 | 69.2° | 89.1° |
| C9 | C4 | C5 | H5 | 178.3° | 179.7° |
| C10 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C10 | N11 | H11 | 179.8° | 180.0° |
