A1BOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | O2 | doub | 1.22Å | 1.24Å | |
| C13 | C11 | sing | 1.55Å | 1.56Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.9° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 123.6° | 120.0° |
| O | C1 | C6 | 114.8° | 120.0° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | C6 | 121.5° | 119.9° |
| C1 | C2 | H4 | 120.5° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H6 | 119.8° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 117.8° | 119.9° |
| C5 | C6 | C7 | 121.4° | 120.0° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 120.6° | 120.1° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | O1 | 121.2° | 120.0° |
| C7 | C8 | N | 116.7° | 120.0° |
| C8 | C7 | H9 | 108.6° | 109.5° |
| C8 | C7 | H8 | 108.6° | 109.4° |
| O1 | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 120.7° | 125.6° |
| C8 | N | C13 | 127.7° | 125.6° |
| N | C9 | C10 | 102.6° | 107.2° |
| C9 | N | C13 | 111.6° | 108.7° |
| N | C9 | H10 | 111.2° | 109.9° |
| N | C9 | H11 | 111.1° | 110.0° |
| C9 | C10 | C11 | 104.6° | 102.9° |
| C9 | C10 | H12 | 110.7° | 110.7° |
| C9 | C10 | H13 | 110.7° | 110.9° |
| C10 | C9 | H10 | 111.2° | 109.9° |
| C10 | C9 | H11 | 111.2° | 109.8° |
| C10 | C11 | N1 | 111.8° | 111.0° |
| C10 | C11 | C13 | 100.3° | 101.6° |
| C11 | C10 | H12 | 110.7° | 110.8° |
| C11 | C10 | H13 | 110.6° | 110.7° |
| C10 | C11 | H | 110.4° | 111.0° |
| C11 | N1 | C12 | 125.0° | 120.0° |
| N1 | C11 | C13 | 113.0° | 111.0° |
| C11 | N1 | H14 | 117.5° | 120.0° |
| N1 | C11 | H | 111.0° | 110.9° |
| N1 | C12 | N2 | 115.8° | 120.0° |
| N1 | C12 | O2 | 122.1° | 120.0° |
| C12 | N1 | H14 | 117.5° | 120.0° |
| N2 | C12 | O2 | 121.9° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N | 103.6° | 104.8° |
| C11 | C13 | H17 | 110.9° | 110.4° |
| C11 | C13 | H18 | 110.9° | 110.4° |
| C13 | C11 | H | 109.8° | 111.1° |
| N | C13 | H17 | 110.9° | 110.4° |
| N | C13 | H18 | 110.9° | 110.4° |
| H9 | C7 | H8 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.6° |
| H17 | C13 | H18 | 109.5° | 110.4° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.5° | 109.9° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.2° | 0.1° |
| C | O | C1 | C6 | 177.1° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 177.5° | 179.7° |
| O | C1 | C2 | C3 | 179.2° | 180.0° |
| O | C1 | C6 | C5 | 179.0° | 179.7° |
| O | C1 | C6 | C7 | 5.0° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| O | C1 | C2 | H4 | 0.8° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.4° | 0.6° |
| C2 | C1 | C6 | C5 | 3.3° | 0.1° |
| C2 | C1 | C6 | C7 | 172.7° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | C6 | 3.3° | 0.3° |
| C2 | C3 | C4 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.5° | 0.4° |
| C3 | C4 | C5 | H7 | 179.5° | 179.7° |
| C4 | C3 | C2 | H4 | 178.6° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.1° |
| C4 | C5 | C6 | C7 | 174.6° | 180.0° |
| C5 | C4 | C3 | H5 | 179.5° | 180.0° |
| C5 | C6 | C1 | C7 | 176.0° | 179.9° |
| C5 | C6 | C7 | C8 | 102.8° | 95.0° |
| C6 | C5 | C4 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H9 | 136.7° | 25.0° |
| C5 | C6 | C7 | H8 | 17.7° | 145.0° |
| C1 | C6 | C7 | C8 | 81.3° | 85.0° |
| C1 | C6 | C5 | H7 | 178.7° | 180.0° |
| C1 | C6 | C7 | H9 | 39.2° | 155.0° |
| C1 | C6 | C7 | H8 | 158.1° | 34.9° |
| C6 | C1 | C2 | H4 | 176.7° | 180.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | O1 | 44.6° | 0.0° |
| C6 | C7 | C8 | N | 132.6° | 180.0° |
| C7 | C6 | C5 | H7 | 5.3° | 0.1° |
| C6 | C7 | H9 | H8 | 118.4° | 120.0° |
| C7 | C8 | O1 | N | 177.0° | 180.0° |
| C7 | C8 | N | C9 | 172.9° | 0.0° |
| C7 | C8 | N | C13 | 9.2° | 179.9° |
| C8 | C7 | H9 | H8 | 118.4° | 120.0° |
| O1 | C8 | N | C9 | 4.3° | 180.0° |
| O1 | C8 | N | C13 | 173.7° | 0.1° |
| O1 | C8 | C7 | H9 | 165.1° | 120.0° |
| O1 | C8 | C7 | H8 | 75.9° | 120.0° |
| C8 | N | C9 | C13 | 178.2° | 179.9° |
| C8 | N | C9 | C10 | 169.6° | 178.9° |
| C8 | N | C13 | C11 | 164.6° | 155.8° |
| N | C8 | C7 | H9 | 12.1° | 60.0° |
| N | C8 | C7 | H8 | 106.9° | 60.0° |
| C8 | N | C13 | H17 | 45.6° | 37.0° |
| C8 | N | C13 | H18 | 76.3° | 85.3° |
| C8 | N | C9 | H10 | 71.5° | 61.7° |
| C8 | N | C9 | H11 | 50.6° | 59.4° |
| N | C9 | C10 | H10 | 118.9° | 119.4° |
| N | C9 | C10 | H11 | 118.9° | 119.6° |
| N | C9 | C10 | C11 | 34.0° | 22.2° |
| C9 | N | C13 | C11 | 13.5° | 24.1° |
| N | C9 | C10 | H12 | 153.3° | 96.2° |
| N | C9 | C10 | H13 | 85.2° | 140.6° |
| C9 | N | C13 | H17 | 132.5° | 143.0° |
| C9 | N | C13 | H18 | 105.6° | 94.8° |
| N | C9 | H10 | H11 | 123.2° | 121.2° |
| C9 | C10 | C11 | H12 | 119.2° | 118.3° |
| C9 | C10 | C11 | H13 | 119.2° | 118.5° |
| C9 | C10 | C11 | N1 | 161.7° | 153.6° |
| C9 | C10 | C11 | C13 | 41.6° | 35.5° |
| C10 | C9 | N | C13 | 12.2° | 1.1° |
| C9 | C10 | H12 | H13 | 122.3° | 123.3° |
| C9 | C10 | C11 | H | 74.2° | 82.6° |
| C10 | C9 | H10 | H11 | 123.2° | 121.0° |
| C10 | C11 | N1 | C13 | 112.3° | 112.2° |
| C10 | C11 | N1 | H | 123.8° | 123.9° |
| C10 | C11 | N1 | C12 | 165.0° | 86.5° |
| C10 | C11 | C13 | H | 116.3° | 118.1° |
| C10 | C11 | C13 | N | 33.3° | 37.0° |
| C10 | C11 | N1 | H14 | 15.0° | 93.9° |
| C11 | C10 | H12 | H13 | 122.2° | 123.2° |
| C10 | C11 | C13 | H17 | 152.4° | 155.9° |
| C10 | C11 | C13 | H18 | 85.7° | 81.9° |
| C11 | C10 | C9 | H10 | 84.9° | 141.6° |
| C11 | C10 | C9 | H11 | 152.9° | 97.3° |
| C11 | N1 | C12 | H14 | 180.0° | 179.6° |
| C11 | N1 | C12 | N2 | 171.0° | 179.7° |
| C11 | N1 | C12 | O2 | 13.5° | 0.4° |
| N1 | C11 | C13 | H | 124.6° | 123.9° |
| N1 | C11 | C13 | N | 152.5° | 155.0° |
| N1 | C11 | C10 | H12 | 79.1° | 35.2° |
| N1 | C11 | C10 | H13 | 42.5° | 87.9° |
| N1 | C11 | C13 | H17 | 88.5° | 86.1° |
| N1 | C11 | C13 | H18 | 33.4° | 36.1° |
| N1 | C12 | N2 | O2 | 175.5° | 179.9° |
| C12 | N1 | C11 | C13 | 82.7° | 161.3° |
| N1 | C12 | N2 | H16 | 175.4° | 0.1° |
| N1 | C12 | N2 | H15 | 4.6° | 180.0° |
| C12 | N1 | C11 | H | 41.2° | 37.3° |
| N2 | C12 | N1 | H14 | 9.0° | 0.1° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| O2 | C12 | N1 | H14 | 166.5° | 180.0° |
| O2 | C12 | N2 | H16 | 0.0° | 180.0° |
| O2 | C12 | N2 | H15 | 180.0° | 0.1° |
| C11 | C13 | N | H17 | 119.0° | 118.8° |
| C11 | C13 | N | H18 | 119.1° | 118.9° |
| C13 | C11 | N1 | H14 | 97.2° | 18.3° |
| C13 | C11 | C10 | H12 | 160.9° | 82.8° |
| C13 | C11 | C10 | H13 | 77.6° | 154.1° |
| C11 | C13 | H17 | H18 | 122.7° | 122.3° |
| N | C13 | H17 | H18 | 122.7° | 122.3° |
| N | C13 | C11 | H | 82.9° | 81.1° |
| C13 | N | C9 | H10 | 106.7° | 118.4° |
| C13 | N | C9 | H11 | 131.1° | 120.5° |
| H14 | N1 | C11 | H | 138.8° | 142.3° |
| H6 | C4 | C5 | H7 | 0.5° | 0.1° |
| H6 | C4 | C3 | H5 | 0.5° | 0.3° |
| H12 | C10 | C11 | H | 45.1° | 159.0° |
| H12 | C10 | C9 | H10 | 34.4° | 23.2° |
| H12 | C10 | C9 | H11 | 87.8° | 144.3° |
| H13 | C10 | C11 | H | 166.6° | 35.9° |
| H13 | C10 | C9 | H10 | 155.9° | 99.9° |
| H13 | C10 | C9 | H11 | 33.7° | 21.1° |
| H17 | C13 | C11 | H | 36.1° | 37.7° |
| H18 | C13 | C11 | H | 158.0° | 160.0° |
| H2 | C | H1 | H3 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 1.3° | 0.3° |
