A1BOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | 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 | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.54Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| 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 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| 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 | 117.8° | 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 | 124.3° | 120.1° |
| O | C1 | C6 | 114.9° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 120.9° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 120.0° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.2° | 119.9° |
| C5 | C6 | C7 | 121.3° | 120.1° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 120.3° | 120.0° |
| C6 | C7 | C8 | 114.2° | 109.4° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H8 | 108.3° | 109.5° |
| C7 | C8 | O1 | 121.2° | 120.0° |
| C7 | C8 | N | 116.5° | 120.0° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| C8 | C7 | H8 | 108.3° | 109.5° |
| O1 | C8 | N | 122.0° | 120.1° |
| C8 | N | C9 | 124.3° | 125.7° |
| C8 | N | C13 | 124.1° | 125.6° |
| N | C9 | C10 | 103.1° | 104.9° |
| C9 | N | C13 | 111.6° | 108.7° |
| N | C9 | H10 | 111.0° | 110.4° |
| N | C9 | H11 | 111.0° | 110.4° |
| C9 | C10 | C11 | 102.9° | 101.6° |
| C9 | C10 | H12 | 111.1° | 111.0° |
| C9 | C10 | H13 | 111.1° | 111.0° |
| C10 | C9 | H10 | 111.1° | 110.4° |
| C10 | C9 | H11 | 111.0° | 110.4° |
| C10 | C11 | C12 | 117.7° | 110.7° |
| C10 | C11 | C13 | 101.9° | 102.9° |
| C11 | C10 | H12 | 111.1° | 111.0° |
| C11 | C10 | H13 | 111.1° | 111.0° |
| C10 | C11 | H | 107.9° | 110.7° |
| C11 | C12 | N1 | 115.7° | 120.0° |
| C11 | C12 | O2 | 121.4° | 120.0° |
| C12 | C11 | C13 | 112.7° | 110.7° |
| C12 | C11 | H | 108.2° | 110.8° |
| N1 | C12 | O2 | 122.9° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C11 | C13 | N | 103.7° | 107.3° |
| C11 | C13 | H16 | 110.9° | 109.9° |
| C11 | C13 | H17 | 110.9° | 109.9° |
| C13 | C11 | H | 108.1° | 110.7° |
| N | C13 | H16 | 110.9° | 109.9° |
| N | C13 | H17 | 110.9° | 110.0° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 110.9° |
| H16 | C13 | H17 | 109.4° | 109.9° |
| H10 | C9 | H11 | 109.5° | 110.3° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 7.3° | 0.0° |
| C | O | C1 | C6 | 173.9° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.1° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.8° | 179.7° |
| O | C1 | C2 | C3 | 179.4° | 180.0° |
| O | C1 | C6 | C5 | 179.0° | 179.8° |
| O | C1 | C6 | C7 | 6.5° | 0.4° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 0.6° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C6 | C5 | 2.2° | 0.1° |
| C2 | C1 | C6 | C7 | 172.4° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.7° |
| C3 | C2 | C1 | C6 | 1.8° | 0.3° |
| C2 | C3 | C4 | H6 | 179.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C3 | C4 | C5 | H7 | 179.9° | 179.8° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 1.3° | 0.1° |
| C4 | C5 | C6 | C7 | 173.2° | 180.0° |
| C5 | C4 | C3 | H5 | 179.7° | 179.9° |
| C5 | C6 | C1 | C7 | 174.6° | 179.9° |
| C5 | C6 | C7 | C8 | 101.5° | 95.1° |
| C6 | C5 | C4 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | H9 | 137.9° | 24.9° |
| C5 | C6 | C7 | H8 | 19.3° | 144.9° |
| C1 | C6 | C7 | C8 | 84.1° | 85.1° |
| C1 | C6 | C5 | H7 | 178.7° | 180.0° |
| C1 | C6 | C7 | H9 | 36.5° | 154.9° |
| C1 | C6 | C7 | H8 | 155.2° | 34.9° |
| C6 | C1 | C2 | H4 | 178.2° | 180.0° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | H8 | 120.7° | 120.1° |
| C6 | C7 | C8 | O1 | 34.5° | 0.0° |
| C6 | C7 | C8 | N | 151.0° | 179.9° |
| C7 | C6 | C5 | H7 | 6.8° | 0.2° |
| C6 | C7 | H9 | H8 | 117.9° | 120.1° |
| C7 | C8 | O1 | N | 174.2° | 180.0° |
| C7 | C8 | N | C9 | 177.1° | 0.0° |
| C7 | C8 | N | C13 | 0.2° | 180.0° |
| C8 | C7 | H9 | H8 | 117.8° | 120.0° |
| O1 | C8 | N | C9 | 2.7° | 180.0° |
| O1 | C8 | N | C13 | 174.3° | 0.0° |
| O1 | C8 | C7 | H9 | 155.2° | 120.0° |
| O1 | C8 | C7 | H8 | 86.2° | 120.0° |
| C8 | N | C9 | C13 | 177.3° | 180.0° |
| C8 | N | C9 | C10 | 164.3° | 155.9° |
| C8 | N | C13 | C11 | 169.9° | 178.9° |
| N | C8 | C7 | H9 | 30.3° | 60.0° |
| N | C8 | C7 | H8 | 88.3° | 60.0° |
| C8 | N | C13 | H16 | 71.0° | 59.5° |
| C8 | N | C13 | H17 | 50.8° | 61.6° |
| C8 | N | C9 | H10 | 45.3° | 85.3° |
| C8 | N | C9 | H11 | 76.7° | 37.0° |
| N | C9 | C10 | H10 | 119.0° | 118.9° |
| N | C9 | C10 | H11 | 119.0° | 118.9° |
| N | C9 | C10 | C11 | 33.4° | 37.0° |
| C9 | N | C13 | C11 | 12.8° | 1.1° |
| N | C9 | C10 | H12 | 85.6° | 155.1° |
| N | C9 | C10 | H13 | 152.3° | 81.0° |
| C9 | N | C13 | H16 | 106.3° | 120.5° |
| C9 | N | C13 | H17 | 131.9° | 118.4° |
| N | C9 | H10 | H11 | 122.9° | 122.3° |
| C9 | C10 | C11 | H12 | 118.9° | 118.1° |
| C9 | C10 | C11 | H13 | 118.9° | 118.1° |
| C9 | C10 | C11 | C12 | 164.9° | 153.8° |
| C9 | C10 | C11 | C13 | 41.2° | 35.5° |
| C10 | C9 | N | C13 | 13.0° | 24.1° |
| C9 | C10 | H12 | H13 | 123.1° | 123.9° |
| C9 | C10 | C11 | H | 72.4° | 82.9° |
| C10 | C9 | H10 | H11 | 123.0° | 122.2° |
| C10 | C11 | C12 | C13 | 118.0° | 113.5° |
| C10 | C11 | C12 | H | 122.6° | 123.2° |
| C10 | C11 | C12 | N1 | 127.0° | 61.5° |
| C10 | C11 | C12 | O2 | 56.2° | 118.6° |
| C10 | C11 | C13 | H | 113.6° | 118.3° |
| C10 | C11 | C13 | N | 33.0° | 22.2° |
| C11 | C10 | H12 | H13 | 123.1° | 123.9° |
| C10 | C11 | C13 | H16 | 86.1° | 97.3° |
| C10 | C11 | C13 | H17 | 152.1° | 141.7° |
| C11 | C10 | C9 | H10 | 152.4° | 81.9° |
| C11 | C10 | C9 | H11 | 85.6° | 155.9° |
| C11 | C12 | N1 | O2 | 176.8° | 179.9° |
| C12 | C11 | C13 | H | 119.5° | 123.3° |
| C12 | C11 | C13 | N | 160.0° | 140.6° |
| C11 | C12 | N1 | H15 | 176.8° | 180.0° |
| C11 | C12 | N1 | H14 | 3.2° | 0.3° |
| C12 | C11 | C10 | H12 | 45.9° | 88.1° |
| C12 | C11 | C10 | H13 | 76.2° | 35.7° |
| C12 | C11 | C13 | H16 | 40.9° | 21.1° |
| C12 | C11 | C13 | H17 | 80.9° | 99.9° |
| N1 | C12 | C11 | C13 | 115.0° | 175.0° |
| C12 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C12 | C11 | H | 4.4° | 61.7° |
| O2 | C12 | C11 | C13 | 61.9° | 5.1° |
| O2 | C12 | N1 | H15 | 0.0° | 0.1° |
| O2 | C12 | N1 | H14 | 180.0° | 179.7° |
| O2 | C12 | C11 | H | 178.7° | 118.2° |
| C11 | C13 | N | H16 | 119.1° | 119.4° |
| C11 | C13 | N | H17 | 119.1° | 119.5° |
| C13 | C11 | C10 | H12 | 77.7° | 153.6° |
| C13 | C11 | C10 | H13 | 160.2° | 82.6° |
| C11 | C13 | H16 | H17 | 122.7° | 121.0° |
| N | C13 | H16 | H17 | 122.7° | 121.1° |
| N | C13 | C11 | H | 80.6° | 96.2° |
| C13 | N | C9 | H10 | 132.0° | 94.7° |
| C13 | N | C9 | H11 | 105.9° | 143.0° |
| H6 | C4 | C5 | H7 | 0.1° | 0.1° |
| H6 | C4 | C3 | H5 | 0.3° | 0.3° |
| H12 | C10 | C11 | H | 168.6° | 35.2° |
| H12 | C10 | C9 | H10 | 33.4° | 36.3° |
| H12 | C10 | C9 | H11 | 155.5° | 86.0° |
| H13 | C10 | C11 | H | 46.5° | 159.0° |
| H13 | C10 | C9 | H10 | 88.7° | 160.1° |
| H13 | C10 | C9 | H11 | 33.4° | 37.9° |
| H16 | C13 | C11 | H | 160.4° | 144.4° |
| H17 | C13 | C11 | H | 38.5° | 23.4° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.3° |
