A1BOI
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 | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.31Å | |
| O1 | C12 | doub | 1.21Å | 1.24Å | |
| C11 | C13 | sing | 1.55Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| N | C14 | sing | 1.34Å | 1.35Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | 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 | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C1 | C2 | 123.7° | 120.1° |
| O | C1 | C6 | 115.1° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 121.0° | 119.8° |
| C1 | C2 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C3 | C2 | H5 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.7° | 119.9° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 122.7° | 120.1° |
| C6 | C5 | H8 | 119.6° | 120.0° |
| C1 | C6 | C7 | 119.1° | 120.0° |
| C6 | C7 | C8 | 111.9° | 109.5° |
| C6 | C7 | C9 | 113.6° | 109.4° |
| C6 | C7 | H | 107.1° | 109.5° |
| C8 | C7 | C9 | 109.8° | 109.5° |
| C8 | C7 | H | 107.1° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.4° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C9 | N | 112.4° | 109.5° |
| C9 | C7 | H | 107.0° | 109.5° |
| C7 | C9 | H13 | 108.7° | 109.5° |
| C7 | C9 | H12 | 108.7° | 109.5° |
| C9 | N | C10 | 123.0° | 124.3° |
| C9 | N | C14 | 123.6° | 124.4° |
| N | C9 | H13 | 108.7° | 109.5° |
| N | C9 | H12 | 108.7° | 109.4° |
| N | C10 | C11 | 100.2° | 105.4° |
| C10 | N | C14 | 113.1° | 111.3° |
| N | C10 | H15 | 111.7° | 110.3° |
| N | C10 | H14 | 111.7° | 110.3° |
| C10 | C11 | C12 | 112.4° | 111.0° |
| C10 | C11 | C13 | 103.0° | 101.8° |
| C11 | C10 | H15 | 111.7° | 110.2° |
| C11 | C10 | H14 | 111.8° | 110.3° |
| C10 | C11 | H1 | 108.8° | 111.0° |
| C11 | C12 | N1 | 115.6° | 120.0° |
| C11 | C12 | O1 | 121.2° | 120.0° |
| C12 | C11 | C13 | 114.9° | 111.0° |
| C12 | C11 | H1 | 108.8° | 110.9° |
| N1 | C12 | O1 | 123.1° | 120.0° |
| C12 | N1 | H17 | 120.0° | 120.1° |
| C12 | N1 | H16 | 120.0° | 120.0° |
| C11 | C13 | C14 | 102.5° | 104.2° |
| C11 | C13 | H18 | 111.2° | 110.5° |
| C11 | C13 | H19 | 111.2° | 110.6° |
| C13 | C11 | H1 | 108.6° | 110.9° |
| C13 | C14 | N | 107.9° | 110.1° |
| C13 | C14 | O2 | 127.3° | 124.9° |
| C14 | C13 | H18 | 111.2° | 110.5° |
| C14 | C13 | H19 | 111.2° | 110.5° |
| N | C14 | O2 | 124.7° | 125.0° |
| H17 | N1 | H16 | 120.0° | 119.9° |
| H11 | C8 | H10 | 109.5° | 109.4° |
| H11 | C8 | H9 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H15 | C10 | H14 | 109.5° | 110.2° |
| H18 | C13 | H19 | 109.5° | 110.4° |
| H13 | C9 | H12 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 48.3° | 0.0° |
| C | O | C1 | C6 | 137.3° | 179.7° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 174.1° | 179.7° |
| O | C1 | C2 | C3 | 172.5° | 180.0° |
| O | C1 | C6 | C5 | 170.8° | 179.7° |
| O | C1 | C6 | C7 | 11.3° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 7.5° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.6° |
| C2 | C1 | C6 | C5 | 3.8° | 0.0° |
| C2 | C1 | C6 | C7 | 174.1° | 180.0° |
| C1 | C2 | C3 | H6 | 178.5° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 2.2° | 0.6° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C2 | C3 | C4 | H7 | 177.8° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C3 | C2 | H5 | 178.5° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 3.1° | 0.1° |
| C4 | C5 | C6 | C7 | 174.8° | 180.0° |
| C5 | C4 | C3 | H6 | 177.8° | 180.0° |
| C5 | C6 | C1 | C7 | 178.0° | 179.9° |
| C5 | C6 | C7 | C8 | 105.7° | 60.0° |
| C5 | C6 | C7 | C9 | 19.4° | 60.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H | 137.3° | 180.0° |
| C1 | C6 | C7 | C8 | 72.2° | 120.0° |
| C1 | C6 | C7 | C9 | 162.7° | 120.0° |
| C1 | C6 | C5 | H8 | 176.9° | 180.0° |
| C1 | C6 | C7 | H | 44.8° | 0.1° |
| C6 | C1 | C2 | H5 | 178.4° | 180.0° |
| C6 | C7 | C8 | C9 | 127.1° | 120.0° |
| C6 | C7 | C8 | H | 117.0° | 120.0° |
| C6 | C7 | C9 | H | 117.9° | 120.0° |
| C6 | C7 | C9 | N | 164.1° | 175.0° |
| C7 | C6 | C5 | H8 | 5.2° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 60.0° |
| C6 | C7 | C8 | H10 | 60.0° | 60.0° |
| C6 | C7 | C8 | H9 | 60.0° | 180.0° |
| C6 | C7 | C9 | H13 | 43.7° | 55.0° |
| C6 | C7 | C9 | H12 | 75.5° | 65.0° |
| C8 | C7 | C9 | H | 115.9° | 120.0° |
| C8 | C7 | C9 | N | 69.7° | 65.0° |
| C7 | C8 | H11 | H10 | 120.0° | 120.0° |
| C7 | C8 | H11 | H9 | 120.0° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H13 | 169.9° | 175.0° |
| C8 | C7 | C9 | H12 | 50.8° | 55.0° |
| C7 | C9 | N | H13 | 120.4° | 120.0° |
| C7 | C9 | N | H12 | 120.4° | 120.0° |
| C7 | C9 | N | C10 | 79.2° | 90.0° |
| C7 | C9 | N | C14 | 93.9° | 90.0° |
| C9 | C7 | C8 | H11 | 52.8° | 60.0° |
| C9 | C7 | C8 | H10 | 67.1° | 180.0° |
| C9 | C7 | C8 | H9 | 172.9° | 60.0° |
| C7 | C9 | H13 | H12 | 118.7° | 120.1° |
| C9 | N | C10 | C14 | 173.7° | 180.0° |
| C9 | N | C10 | C11 | 145.8° | 163.0° |
| C9 | N | C14 | C13 | 165.8° | 179.6° |
| C9 | N | C14 | O2 | 16.2° | 0.4° |
| N | C9 | C7 | H | 46.2° | 55.0° |
| C9 | N | C10 | H15 | 27.4° | 78.0° |
| C9 | N | C10 | H14 | 95.7° | 44.0° |
| N | C9 | H13 | H12 | 118.7° | 119.9° |
| N | C10 | C11 | H15 | 118.5° | 119.0° |
| N | C10 | C11 | H14 | 118.5° | 119.1° |
| N | C10 | C11 | C12 | 159.5° | 143.5° |
| N | C10 | C11 | C13 | 35.3° | 25.4° |
| C10 | N | C14 | C13 | 7.9° | 0.4° |
| C10 | N | C14 | O2 | 170.1° | 179.6° |
| N | C10 | H15 | H14 | 124.3° | 122.0° |
| N | C10 | C11 | H1 | 79.8° | 92.7° |
| C10 | N | C9 | H13 | 41.3° | 30.0° |
| C10 | N | C9 | H12 | 160.4° | 150.0° |
| C10 | C11 | C12 | C13 | 117.4° | 112.4° |
| C10 | C11 | C12 | H1 | 120.6° | 123.8° |
| C10 | C11 | C12 | N1 | 122.4° | 180.0° |
| C10 | C11 | C12 | O1 | 53.9° | 0.0° |
| C10 | C11 | C13 | H1 | 115.3° | 118.1° |
| C10 | C11 | C13 | C14 | 31.8° | 24.8° |
| C11 | C10 | N | C14 | 27.9° | 17.0° |
| C11 | C10 | H15 | H14 | 124.3° | 122.0° |
| C10 | C11 | C13 | H18 | 150.7° | 93.9° |
| C10 | C11 | C13 | H19 | 87.1° | 143.5° |
| C11 | C12 | N1 | O1 | 176.2° | 180.0° |
| C12 | C11 | C13 | H1 | 122.1° | 123.8° |
| C12 | C11 | C13 | C14 | 154.4° | 142.9° |
| C11 | C12 | N1 | H17 | 176.2° | 0.1° |
| C11 | C12 | N1 | H16 | 3.8° | 179.7° |
| C12 | C11 | C10 | H15 | 82.0° | 24.5° |
| C12 | C11 | C10 | H14 | 41.0° | 97.4° |
| C12 | C11 | C13 | H18 | 86.8° | 24.2° |
| C12 | C11 | C13 | H19 | 35.5° | 98.4° |
| N1 | C12 | C11 | C13 | 120.2° | 67.7° |
| C12 | N1 | H17 | H16 | 180.0° | 179.8° |
| N1 | C12 | C11 | H1 | 1.8° | 56.1° |
| O1 | C12 | C11 | C13 | 63.5° | 112.4° |
| O1 | C12 | N1 | H17 | 0.0° | 180.0° |
| O1 | C12 | N1 | H16 | 180.0° | 0.2° |
| O1 | C12 | C11 | H1 | 174.5° | 123.8° |
| C11 | C13 | C14 | H18 | 118.9° | 118.7° |
| C11 | C13 | C14 | H19 | 118.9° | 118.8° |
| C11 | C13 | C14 | N | 15.6° | 16.2° |
| C11 | C13 | C14 | O2 | 166.5° | 163.8° |
| C13 | C11 | C10 | H15 | 153.8° | 93.6° |
| C13 | C11 | C10 | H14 | 83.2° | 144.5° |
| C11 | C13 | H18 | H19 | 123.2° | 122.7° |
| C13 | C14 | N | O2 | 178.0° | 180.0° |
| C14 | C13 | H18 | H19 | 123.3° | 122.5° |
| C14 | C13 | C11 | H1 | 83.5° | 93.3° |
| C14 | N | C10 | H15 | 146.4° | 101.9° |
| C14 | N | C10 | H14 | 90.6° | 136.1° |
| N | C14 | C13 | H18 | 134.5° | 102.5° |
| N | C14 | C13 | H19 | 103.2° | 135.1° |
| C14 | N | C9 | H13 | 145.7° | 150.0° |
| C14 | N | C9 | H12 | 26.5° | 30.0° |
| O2 | C14 | C13 | H18 | 47.6° | 77.5° |
| O2 | C14 | C13 | H19 | 74.7° | 44.9° |
| H7 | C4 | C5 | H8 | 0.1° | 0.1° |
| H7 | C4 | C3 | H6 | 2.2° | 0.3° |
| H | C7 | C8 | H11 | 63.0° | 180.0° |
| H | C7 | C8 | H10 | 177.0° | 60.0° |
| H | C7 | C8 | H9 | 57.0° | 60.0° |
| H | C7 | C9 | H13 | 74.2° | 65.0° |
| H | C7 | C9 | H12 | 166.6° | 175.0° |
| H11 | C8 | H10 | H9 | 120.0° | 120.0° |
| H15 | C10 | C11 | H1 | 38.6° | 148.3° |
| H14 | C10 | C11 | H1 | 161.7° | 26.4° |
| H18 | C13 | C11 | H1 | 35.3° | 148.0° |
| H19 | C13 | C11 | H1 | 157.6° | 25.4° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 1.4° | 0.3° |
