A1BP2
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 | 1.37Å | 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 | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.55Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C12 | sing | 1.54Å | 1.52Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | 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 | 118.7° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.4° |
| O | C1 | C2 | 124.8° | 120.0° |
| O | C1 | C6 | 114.3° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H6 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H7 | 120.0° | 119.9° |
| C4 | C5 | H8 | 119.6° | 119.9° |
| C5 | C6 | C1 | 118.6° | 119.9° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C6 | C5 | H8 | 119.6° | 120.0° |
| C1 | C6 | C7 | 119.7° | 120.1° |
| C6 | C7 | C8 | 112.2° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C7 | C8 | O1 | 122.2° | 120.0° |
| C7 | C8 | N | 115.6° | 120.0° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| C8 | C7 | H10 | 108.8° | 109.4° |
| O1 | C8 | N | 122.2° | 120.0° |
| C8 | N | C9 | 120.5° | 125.7° |
| C8 | N | C14 | 126.0° | 125.6° |
| N | C9 | C10 | 103.2° | 104.9° |
| C9 | N | C14 | 113.4° | 108.7° |
| N | C9 | H12 | 111.0° | 110.3° |
| N | C9 | H11 | 111.0° | 110.5° |
| C9 | C10 | C11 | 112.5° | 111.0° |
| C9 | C10 | C12 | 105.4° | 101.6° |
| C9 | C10 | H | 105.8° | 111.0° |
| C10 | C9 | H12 | 111.0° | 110.3° |
| C10 | C9 | H11 | 111.0° | 110.4° |
| C10 | C11 | N1 | 116.8° | 120.0° |
| C10 | C11 | O2 | 119.8° | 120.0° |
| C11 | C10 | C12 | 120.4° | 111.0° |
| C11 | C10 | H | 106.0° | 110.9° |
| N1 | C11 | O2 | 123.4° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 113.3° | 110.7° |
| C10 | C12 | C14 | 103.0° | 102.9° |
| C12 | C10 | H | 105.6° | 111.0° |
| C10 | C12 | H1 | 108.9° | 110.7° |
| C13 | C12 | C14 | 113.1° | 110.7° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.4° | 109.4° |
| C13 | C12 | H1 | 109.1° | 110.7° |
| C12 | C14 | N | 103.9° | 107.3° |
| C14 | C12 | H1 | 109.2° | 110.8° |
| C12 | C14 | H19 | 110.9° | 109.9° |
| C12 | C14 | H18 | 110.8° | 109.8° |
| N | C14 | H19 | 110.8° | 110.0° |
| N | C14 | H18 | 110.8° | 110.0° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 110.4° |
| H19 | C14 | H18 | 109.5° | 109.9° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 45.1° | 0.1° |
| C | O | C1 | C6 | 139.2° | 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 | 175.5° | 179.8° |
| O | C1 | C2 | C3 | 175.1° | 180.0° |
| O | C1 | C6 | C5 | 173.7° | 179.8° |
| O | C1 | C6 | C7 | 10.7° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 179.9° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 4.9° | 0.1° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | C1 | C6 | C5 | 2.3° | 0.0° |
| C2 | C1 | C6 | C7 | 173.4° | 179.9° |
| C1 | C2 | C3 | H6 | 178.8° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.9° | 0.6° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C2 | C3 | C4 | H7 | 179.1° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.4° |
| C3 | C4 | C5 | H8 | 178.9° | 179.8° |
| C4 | C3 | C2 | H5 | 178.8° | 179.6° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.6° | 0.1° |
| C4 | C5 | C6 | C7 | 173.0° | 180.0° |
| C5 | C4 | C3 | H6 | 179.1° | 180.0° |
| C5 | C6 | C1 | C7 | 175.7° | 179.9° |
| C5 | C6 | C7 | C8 | 106.1° | 95.1° |
| C6 | C5 | C4 | H7 | 179.0° | 179.9° |
| C5 | C6 | C7 | H9 | 14.4° | 25.0° |
| C5 | C6 | C7 | H10 | 133.5° | 145.0° |
| C1 | C6 | C7 | C8 | 78.4° | 85.0° |
| C1 | C6 | C5 | H8 | 177.4° | 179.9° |
| C1 | C6 | C7 | H9 | 161.2° | 154.9° |
| C1 | C6 | C7 | H10 | 42.0° | 34.9° |
| C6 | C1 | C2 | H5 | 179.6° | 179.9° |
| C6 | C7 | C8 | H9 | 120.4° | 120.1° |
| C6 | C7 | C8 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | O1 | 21.1° | 0.1° |
| C6 | C7 | C8 | N | 161.3° | 180.0° |
| C7 | C6 | C5 | H8 | 7.0° | 0.1° |
| C6 | C7 | H9 | H10 | 118.7° | 120.0° |
| C7 | C8 | O1 | N | 177.4° | 179.9° |
| C7 | C8 | N | C9 | 173.9° | 0.0° |
| C7 | C8 | N | C14 | 2.3° | 180.0° |
| C8 | C7 | H9 | H10 | 118.7° | 119.9° |
| O1 | C8 | N | C9 | 3.7° | 180.0° |
| O1 | C8 | N | C14 | 179.9° | 0.0° |
| O1 | C8 | C7 | H9 | 99.3° | 120.0° |
| O1 | C8 | C7 | H10 | 141.6° | 120.0° |
| C8 | N | C9 | C14 | 176.6° | 180.0° |
| C8 | N | C9 | C10 | 168.9° | 155.8° |
| C8 | N | C14 | C12 | 170.3° | 178.9° |
| N | C8 | C7 | H9 | 78.3° | 59.9° |
| N | C8 | C7 | H10 | 40.8° | 60.0° |
| C8 | N | C9 | H12 | 72.1° | 37.0° |
| C8 | N | C9 | H11 | 49.9° | 85.3° |
| C8 | N | C14 | H19 | 51.1° | 61.7° |
| C8 | N | C14 | H18 | 70.6° | 59.5° |
| N | C9 | C10 | H12 | 119.0° | 118.8° |
| N | C9 | C10 | H11 | 119.0° | 119.0° |
| N | C9 | C10 | C11 | 158.5° | 155.1° |
| N | C9 | C10 | C12 | 25.5° | 37.0° |
| C9 | N | C14 | C12 | 13.3° | 1.1° |
| N | C9 | C10 | H | 86.1° | 81.0° |
| N | C9 | H12 | H11 | 122.9° | 122.3° |
| C9 | N | C14 | H19 | 132.5° | 118.3° |
| C9 | N | C14 | H18 | 105.8° | 120.5° |
| C9 | C10 | C11 | C12 | 125.2° | 112.2° |
| C9 | C10 | C11 | H | 115.3° | 123.9° |
| C9 | C10 | C11 | N1 | 79.1° | 64.6° |
| C9 | C10 | C11 | O2 | 100.8° | 115.4° |
| C9 | C10 | C12 | H | 111.8° | 118.1° |
| C9 | C10 | C12 | C13 | 156.2° | 153.8° |
| C9 | C10 | C12 | C14 | 33.6° | 35.5° |
| C10 | C9 | N | C14 | 7.7° | 24.2° |
| C10 | C9 | H12 | H11 | 122.9° | 122.3° |
| C9 | C10 | C12 | H1 | 82.2° | 83.0° |
| C10 | C11 | N1 | O2 | 179.9° | 180.0° |
| C11 | C10 | C12 | H | 119.8° | 123.9° |
| C11 | C10 | C12 | C13 | 75.3° | 88.1° |
| C11 | C10 | C12 | C14 | 162.1° | 153.5° |
| C10 | C11 | N1 | H14 | 179.9° | 0.0° |
| C10 | C11 | N1 | H13 | 0.1° | 179.7° |
| C11 | C10 | C9 | H12 | 39.5° | 86.1° |
| C11 | C10 | C9 | H11 | 82.5° | 36.1° |
| C11 | C10 | C12 | H1 | 46.3° | 35.0° |
| N1 | C11 | C10 | C12 | 46.1° | 176.8° |
| C11 | N1 | H14 | H13 | 180.0° | 179.6° |
| N1 | C11 | C10 | H | 165.7° | 59.3° |
| O2 | C11 | C10 | C12 | 134.0° | 3.2° |
| O2 | C11 | N1 | H14 | 0.0° | 179.9° |
| O2 | C11 | N1 | H13 | 180.0° | 0.3° |
| O2 | C11 | C10 | H | 14.4° | 120.7° |
| C10 | C12 | C13 | C14 | 116.8° | 113.5° |
| C10 | C12 | C13 | H1 | 121.5° | 123.2° |
| C10 | C12 | C14 | H1 | 115.6° | 118.4° |
| C10 | C12 | C14 | N | 28.2° | 22.1° |
| C10 | C12 | C13 | H15 | 180.0° | 60.0° |
| C10 | C12 | C13 | H16 | 60.0° | 180.0° |
| C10 | C12 | C13 | H17 | 60.0° | 60.0° |
| C12 | C10 | C9 | H12 | 93.5° | 155.8° |
| C12 | C10 | C9 | H11 | 144.5° | 81.9° |
| C10 | C12 | C14 | H19 | 147.3° | 141.6° |
| C10 | C12 | C14 | H18 | 90.9° | 97.4° |
| C13 | C12 | C14 | H1 | 121.7° | 123.2° |
| C13 | C12 | C14 | N | 150.8° | 140.5° |
| C13 | C12 | C10 | H | 44.4° | 35.8° |
| C12 | C13 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | H15 | H17 | 120.0° | 119.9° |
| C12 | C13 | H16 | H17 | 120.0° | 119.9° |
| C13 | C12 | C14 | H19 | 90.0° | 100.0° |
| C13 | C12 | C14 | H18 | 31.7° | 21.0° |
| C12 | C14 | N | H19 | 119.1° | 119.5° |
| C12 | C14 | N | H18 | 119.1° | 119.4° |
| C14 | C12 | C10 | H | 78.1° | 82.6° |
| C14 | C12 | C13 | H15 | 63.3° | 53.5° |
| C14 | C12 | C13 | H16 | 176.7° | 66.5° |
| C14 | C12 | C13 | H17 | 56.8° | 173.5° |
| C12 | C14 | H19 | H18 | 122.6° | 121.0° |
| C14 | N | C9 | H12 | 111.3° | 142.9° |
| C14 | N | C9 | H11 | 126.7° | 94.8° |
| N | C14 | C12 | H1 | 87.4° | 96.3° |
| N | C14 | H19 | H18 | 122.5° | 121.2° |
| H7 | C4 | C5 | H8 | 1.1° | 0.1° |
| H7 | C4 | C3 | H6 | 0.9° | 0.3° |
| H | C10 | C9 | H12 | 154.9° | 37.7° |
| H | C10 | C9 | H11 | 32.9° | 160.0° |
| H | C10 | C12 | H1 | 166.1° | 158.9° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H15 | C13 | C12 | H1 | 58.5° | 176.9° |
| H16 | C13 | C12 | H1 | 61.5° | 56.8° |
| H17 | C13 | C12 | H1 | 178.5° | 63.1° |
| H1 | C12 | C14 | H19 | 31.7° | 23.2° |
| H1 | C12 | C14 | H18 | 153.5° | 144.2° |
| H2 | C | H3 | H4 | 120.0° | 120.1° |
| H6 | C3 | C2 | H5 | 1.2° | 0.2° |
