A1BO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | 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 | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N | sing | 1.46Å | 1.47Å | |
| N | C9 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| O1 | C11 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.50Å | 1.51Å | |
| N | C14 | sing | 1.33Å | 1.36Å | |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| 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 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | 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 | 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 | 118.1° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 124.3° | 120.0° |
| O | C1 | C6 | 114.3° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C6 | 121.4° | 119.9° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C4 | C3 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C5 | C6 | C7 | 122.1° | 120.1° |
| C6 | C5 | H7 | 119.8° | 119.9° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C7 | C8 | 117.5° | 109.5° |
| C6 | C7 | H8 | 107.4° | 109.5° |
| C6 | C7 | H9 | 107.4° | 109.5° |
| C7 | C8 | N | 107.3° | 109.5° |
| C8 | C7 | H8 | 107.4° | 109.4° |
| C8 | C7 | H9 | 107.4° | 109.4° |
| C7 | C8 | H11 | 110.0° | 109.4° |
| C7 | C8 | H10 | 110.0° | 109.5° |
| C8 | N | C9 | 114.8° | 118.0° |
| C8 | N | C14 | 118.7° | 118.0° |
| N | C8 | H11 | 110.0° | 109.5° |
| N | C8 | H10 | 110.0° | 109.5° |
| N | C9 | C10 | 112.3° | 110.5° |
| C9 | N | C14 | 126.3° | 124.1° |
| N | C9 | H13 | 108.7° | 109.3° |
| N | C9 | H12 | 108.8° | 109.0° |
| C9 | C10 | C11 | 111.2° | 109.7° |
| C9 | C10 | C12 | 106.8° | 108.7° |
| C9 | C10 | H | 109.4° | 109.6° |
| C10 | C9 | H13 | 108.8° | 109.3° |
| C10 | C9 | H12 | 108.7° | 109.3° |
| C10 | C11 | N1 | 116.5° | 120.0° |
| C10 | C11 | O1 | 120.9° | 120.0° |
| C11 | C10 | C12 | 110.6° | 109.6° |
| C11 | C10 | H | 109.6° | 109.6° |
| N1 | C11 | O1 | 122.6° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.1° |
| C10 | C12 | C13 | 112.0° | 108.5° |
| C12 | C10 | H | 109.3° | 109.6° |
| C10 | C12 | H17 | 108.9° | 109.7° |
| C10 | C12 | H16 | 108.8° | 109.7° |
| C12 | C13 | C14 | 115.9° | 109.9° |
| C12 | C13 | H19 | 107.8° | 109.4° |
| C12 | C13 | H18 | 107.8° | 109.3° |
| C13 | C12 | H17 | 108.8° | 109.7° |
| C13 | C12 | H16 | 108.8° | 109.7° |
| C13 | C14 | N | 117.9° | 123.5° |
| C13 | C14 | O2 | 119.7° | 118.2° |
| C14 | C13 | H19 | 107.9° | 109.4° |
| C14 | C13 | H18 | 107.8° | 109.4° |
| N | C14 | O2 | 122.3° | 118.2° |
| H15 | N1 | H14 | 120.0° | 119.9° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.6° |
| H13 | C9 | H12 | 109.5° | 109.3° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 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 | 5.7° | 0.1° |
| C | O | C1 | C6 | 175.1° | 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 | 179.2° | 179.8° |
| O | C1 | C2 | C3 | 179.4° | 180.0° |
| O | C1 | C6 | C5 | 177.3° | 179.7° |
| O | C1 | C6 | C7 | 6.9° | 0.2° |
| C1 | O | C | H2 | 180.0° | 179.9° |
| C1 | O | C | H1 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 0.6° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.8° | 0.5° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | C7 | 173.8° | 180.0° |
| C1 | C2 | C3 | H5 | 178.2° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.2° | 0.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H6 | 178.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H7 | 179.0° | 179.7° |
| C4 | C3 | C2 | H4 | 178.2° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.5° | 0.0° |
| C4 | C5 | C6 | C7 | 173.1° | 180.0° |
| C5 | C4 | C3 | H5 | 178.8° | 179.9° |
| C5 | C6 | C1 | C7 | 175.8° | 180.0° |
| C5 | C6 | C7 | C8 | 13.4° | 95.0° |
| C6 | C5 | C4 | H6 | 179.0° | 180.0° |
| C5 | C6 | C7 | H8 | 107.7° | 25.0° |
| C5 | C6 | C7 | H9 | 134.6° | 145.1° |
| C1 | C6 | C7 | C8 | 171.0° | 85.0° |
| C1 | C6 | C5 | H7 | 177.5° | 180.0° |
| C1 | C6 | C7 | H8 | 67.9° | 155.0° |
| C1 | C6 | C7 | H9 | 49.8° | 34.9° |
| C6 | C1 | C2 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 121.2° | 120.0° |
| C6 | C7 | C8 | H9 | 121.1° | 120.0° |
| C6 | C7 | C8 | N | 178.1° | 180.0° |
| C7 | C6 | C5 | H7 | 6.9° | 0.0° |
| C6 | C7 | H8 | H9 | 116.3° | 120.1° |
| C6 | C7 | C8 | H11 | 62.2° | 60.0° |
| C6 | C7 | C8 | H10 | 58.5° | 60.0° |
| C7 | C8 | N | H11 | 119.6° | 120.0° |
| C7 | C8 | N | H10 | 119.7° | 120.0° |
| C7 | C8 | N | C9 | 91.6° | 90.1° |
| C7 | C8 | N | C14 | 83.4° | 90.0° |
| C8 | C7 | H8 | H9 | 116.4° | 119.9° |
| C7 | C8 | H11 | H10 | 121.0° | 120.0° |
| C8 | N | C9 | C14 | 174.5° | 179.9° |
| C8 | N | C9 | C10 | 150.8° | 160.9° |
| C8 | N | C14 | C13 | 173.4° | 177.8° |
| C8 | N | C14 | O2 | 11.8° | 2.2° |
| N | C8 | C7 | H8 | 57.0° | 60.0° |
| N | C8 | C7 | H9 | 60.7° | 60.0° |
| N | C8 | H11 | H10 | 121.0° | 120.0° |
| C8 | N | C9 | H13 | 30.3° | 78.7° |
| C8 | N | C9 | H12 | 88.8° | 40.8° |
| N | C9 | C10 | H13 | 120.4° | 120.4° |
| N | C9 | C10 | H12 | 120.4° | 120.0° |
| N | C9 | C10 | C11 | 171.9° | 170.6° |
| N | C9 | C10 | C12 | 51.2° | 50.8° |
| C9 | N | C14 | C13 | 0.9° | 2.3° |
| C9 | N | C14 | O2 | 173.9° | 177.7° |
| C9 | N | C8 | H11 | 28.0° | 29.9° |
| C9 | N | C8 | H10 | 148.7° | 149.9° |
| N | C9 | C10 | H | 66.9° | 69.0° |
| N | C9 | H13 | H12 | 118.7° | 119.3° |
| C9 | C10 | C11 | C12 | 118.4° | 119.3° |
| C9 | C10 | C11 | H | 121.0° | 120.4° |
| C9 | C10 | C11 | N1 | 123.4° | 179.2° |
| C9 | C10 | C11 | O1 | 57.5° | 0.7° |
| C9 | C10 | C12 | H | 118.2° | 119.7° |
| C9 | C10 | C12 | C13 | 60.1° | 67.5° |
| C10 | C9 | N | C14 | 23.8° | 19.2° |
| C9 | C10 | C12 | H17 | 179.5° | 172.7° |
| C9 | C10 | C12 | H16 | 60.3° | 52.2° |
| C10 | C9 | H13 | H12 | 118.7° | 119.6° |
| C10 | C11 | N1 | O1 | 179.1° | 179.9° |
| C11 | C10 | C12 | H | 120.7° | 120.3° |
| C11 | C10 | C12 | C13 | 178.8° | 172.6° |
| C10 | C11 | N1 | H15 | 179.1° | 0.0° |
| C10 | C11 | N1 | H14 | 0.9° | 179.8° |
| C11 | C10 | C12 | H17 | 58.5° | 52.8° |
| C11 | C10 | C12 | H16 | 60.8° | 67.7° |
| C11 | C10 | C9 | H13 | 67.7° | 50.3° |
| C11 | C10 | C9 | H12 | 51.5° | 69.3° |
| N1 | C11 | C10 | C12 | 118.2° | 60.0° |
| C11 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 2.3° | 60.4° |
| O1 | C11 | C10 | C12 | 60.9° | 120.0° |
| O1 | C11 | N1 | H15 | 0.0° | 180.0° |
| O1 | C11 | N1 | H14 | 180.0° | 0.3° |
| O1 | C11 | C10 | H | 178.6° | 119.7° |
| C10 | C12 | C13 | H17 | 120.4° | 119.8° |
| C10 | C12 | C13 | H16 | 120.4° | 119.7° |
| C10 | C12 | C13 | C14 | 39.8° | 48.9° |
| C10 | C12 | C13 | H19 | 81.1° | 169.0° |
| C10 | C12 | C13 | H18 | 160.8° | 71.2° |
| C10 | C12 | H17 | H16 | 118.9° | 120.5° |
| C12 | C10 | C9 | H13 | 171.6° | 69.6° |
| C12 | C10 | C9 | H12 | 69.3° | 170.8° |
| C12 | C13 | C14 | H19 | 120.9° | 120.2° |
| C12 | C13 | C14 | H18 | 120.9° | 120.0° |
| C12 | C13 | C14 | N | 9.1° | 17.6° |
| C12 | C13 | C14 | O2 | 165.9° | 162.4° |
| C13 | C12 | C10 | H | 58.1° | 52.2° |
| C12 | C13 | H19 | H18 | 117.1° | 119.7° |
| C13 | C12 | H17 | H16 | 118.8° | 120.5° |
| C13 | C14 | N | O2 | 174.8° | 180.0° |
| C14 | C13 | H19 | H18 | 117.1° | 119.8° |
| C14 | C13 | C12 | H17 | 160.3° | 168.6° |
| C14 | C13 | C12 | H16 | 80.5° | 70.9° |
| C14 | N | C8 | H11 | 157.0° | 150.0° |
| C14 | N | C8 | H10 | 36.3° | 30.0° |
| N | C14 | C13 | H19 | 111.8° | 137.7° |
| N | C14 | C13 | H18 | 130.0° | 102.4° |
| C14 | N | C9 | H13 | 144.2° | 101.2° |
| C14 | N | C9 | H12 | 96.7° | 139.3° |
| O2 | C14 | C13 | H19 | 73.2° | 42.3° |
| O2 | C14 | C13 | H18 | 45.0° | 77.6° |
| H6 | C4 | C5 | H7 | 1.0° | 0.0° |
| H6 | C4 | C3 | H5 | 1.2° | 0.2° |
| H8 | C7 | C8 | H11 | 176.6° | 180.0° |
| H8 | C7 | C8 | H10 | 62.7° | 60.0° |
| H9 | C7 | C8 | H11 | 58.9° | 60.0° |
| H9 | C7 | C8 | H10 | 179.6° | 180.0° |
| H | C10 | C12 | H17 | 62.2° | 67.6° |
| H | C10 | C12 | H16 | 178.5° | 172.0° |
| H | C10 | C9 | H13 | 53.5° | 170.7° |
| H | C10 | C9 | H12 | 172.6° | 51.1° |
| H19 | C13 | C12 | H17 | 39.3° | 71.2° |
| H19 | C13 | C12 | H16 | 158.5° | 49.3° |
| H18 | C13 | C12 | H17 | 78.8° | 48.6° |
| H18 | C13 | C12 | H16 | 40.4° | 169.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.8° | 0.2° |
