A1BP4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.45Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | H3 | 109.5° | 109.4° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 125.8° | 120.4° |
| O | C1 | C5 | 114.4° | 120.5° |
| C1 | C2 | C3 | 118.5° | 118.4° |
| C2 | C1 | C5 | 119.8° | 119.1° |
| C1 | C2 | H4 | 120.8° | 120.8° |
| C2 | C3 | C4 | 118.4° | 119.2° |
| C2 | C3 | H5 | 120.8° | 120.4° |
| C3 | C2 | H4 | 120.7° | 120.8° |
| C3 | C4 | N | 123.4° | 120.9° |
| C3 | C4 | H6 | 118.3° | 119.6° |
| C4 | C3 | H5 | 120.8° | 120.4° |
| C4 | N | C5 | 118.7° | 121.8° |
| N | C4 | H6 | 118.3° | 119.5° |
| N | C5 | C1 | 121.1° | 120.7° |
| N | C5 | C6 | 118.1° | 119.7° |
| C1 | C5 | C6 | 120.7° | 119.7° |
| C5 | C6 | N1 | 112.9° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C6 | N1 | C7 | 110.6° | 111.0° |
| C6 | N1 | C12 | 112.8° | 111.0° |
| N1 | C6 | H8 | 108.6° | 109.4° |
| N1 | C6 | H7 | 108.6° | 109.5° |
| N1 | C7 | C8 | 114.0° | 109.5° |
| C7 | N1 | C12 | 113.0° | 111.2° |
| N1 | C7 | H9 | 108.3° | 109.5° |
| N1 | C7 | H10 | 108.3° | 109.4° |
| C7 | C8 | C9 | 111.1° | 109.3° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C7 | C8 | H12 | 109.1° | 109.5° |
| C8 | C9 | C10 | 109.7° | 109.2° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C9 | C8 | H12 | 109.1° | 109.5° |
| C8 | C9 | H13 | 109.4° | 109.5° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C9 | C10 | C11 | 112.1° | 109.5° |
| C9 | C10 | C12 | 111.2° | 109.3° |
| C9 | C10 | H | 108.0° | 109.5° |
| C10 | C9 | H13 | 109.4° | 109.5° |
| C10 | C9 | H14 | 109.4° | 109.6° |
| C10 | C11 | N2 | 116.4° | 120.0° |
| C10 | C11 | O1 | 121.1° | 120.0° |
| C11 | C10 | C12 | 109.4° | 109.5° |
| C11 | C10 | H | 108.2° | 109.5° |
| N2 | C11 | O1 | 122.5° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H16 | 120.0° | 120.0° |
| C10 | C12 | N1 | 111.3° | 109.5° |
| C12 | C10 | H | 107.9° | 109.5° |
| C10 | C12 | H17 | 109.0° | 109.5° |
| C10 | C12 | H18 | 109.0° | 109.5° |
| N1 | C12 | H17 | 109.0° | 109.4° |
| N1 | C12 | H18 | 109.0° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H15 | N2 | H16 | 120.0° | 119.9° |
| H13 | C9 | H14 | 109.5° | 109.6° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 4.1° | 0.0° |
| C | O | C1 | C5 | 177.8° | 179.7° |
| O | C | H2 | H3 | 120.0° | 119.9° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 178.0° | 179.7° |
| O | C1 | C2 | C3 | 179.0° | 180.0° |
| O | C1 | C5 | N | 178.4° | 179.8° |
| O | C1 | C5 | C6 | 2.6° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 0.9° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C5 | N | 0.2° | 0.5° |
| C2 | C1 | C5 | C6 | 179.2° | 180.0° |
| C1 | C2 | C3 | H5 | 178.9° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 0.3° | 0.0° |
| C3 | C2 | C1 | C5 | 1.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.7° | 179.8° |
| C3 | C4 | N | H6 | 180.0° | 179.8° |
| C3 | C4 | N | C5 | 0.6° | 0.2° |
| C4 | C3 | C2 | H4 | 178.9° | 179.8° |
| C4 | N | C5 | C1 | 0.7° | 0.5° |
| C4 | N | C5 | C6 | 178.3° | 180.0° |
| N | C4 | C3 | H5 | 179.7° | 180.0° |
| N | C5 | C1 | C6 | 179.0° | 179.5° |
| N | C5 | C6 | N1 | 11.8° | 90.5° |
| C5 | N | C4 | H6 | 179.3° | 180.0° |
| N | C5 | C6 | H8 | 108.7° | 149.6° |
| N | C5 | C6 | H7 | 132.3° | 29.5° |
| C1 | C5 | C6 | N1 | 169.2° | 90.0° |
| C1 | C5 | C6 | H8 | 70.3° | 30.0° |
| C1 | C5 | C6 | H7 | 48.7° | 150.0° |
| C5 | C1 | C2 | H4 | 178.9° | 179.9° |
| C5 | C6 | N1 | H8 | 120.5° | 120.0° |
| C5 | C6 | N1 | H7 | 120.5° | 120.0° |
| C5 | C6 | N1 | C7 | 100.9° | 66.0° |
| C5 | C6 | N1 | C12 | 131.4° | 169.7° |
| C5 | C6 | H8 | H7 | 118.4° | 120.0° |
| C6 | N1 | C7 | C12 | 127.6° | 124.1° |
| C6 | N1 | C7 | C8 | 75.0° | 174.2° |
| C6 | N1 | C12 | C10 | 73.3° | 174.2° |
| N1 | C6 | H8 | H7 | 118.4° | 120.0° |
| C6 | N1 | C7 | H9 | 164.3° | 54.1° |
| C6 | N1 | C7 | H10 | 45.7° | 65.8° |
| C6 | N1 | C12 | H17 | 166.4° | 65.8° |
| C6 | N1 | C12 | H18 | 47.0° | 54.1° |
| N1 | C7 | C8 | H9 | 120.7° | 120.0° |
| N1 | C7 | C8 | H10 | 120.7° | 120.0° |
| N1 | C7 | C8 | C9 | 52.8° | 59.2° |
| C7 | N1 | C12 | C10 | 53.2° | 61.7° |
| C7 | N1 | C6 | H8 | 19.6° | 174.0° |
| C7 | N1 | C6 | H7 | 138.6° | 54.0° |
| N1 | C7 | H9 | H10 | 117.9° | 119.9° |
| N1 | C7 | C8 | H11 | 173.0° | 60.8° |
| N1 | C7 | C8 | H12 | 67.5° | 179.1° |
| C7 | N1 | C12 | H17 | 67.1° | 58.3° |
| C7 | N1 | C12 | H18 | 173.5° | 178.2° |
| C7 | C8 | C9 | H11 | 120.3° | 120.0° |
| C7 | C8 | C9 | H12 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 53.8° | 57.7° |
| C8 | C7 | N1 | C12 | 52.6° | 61.7° |
| C8 | C7 | H9 | H10 | 117.9° | 120.0° |
| C7 | C8 | H11 | H12 | 119.3° | 120.1° |
| C7 | C8 | C9 | H13 | 66.3° | 177.6° |
| C7 | C8 | C9 | H14 | 173.8° | 62.3° |
| C8 | C9 | C10 | H13 | 120.0° | 119.9° |
| C8 | C9 | C10 | H14 | 120.0° | 119.9° |
| C8 | C9 | C10 | C11 | 178.6° | 62.3° |
| C8 | C9 | C10 | C12 | 55.9° | 57.6° |
| C9 | C8 | C7 | H9 | 67.9° | 179.2° |
| C9 | C8 | C7 | H10 | 173.5° | 60.8° |
| C9 | C8 | H11 | H12 | 119.3° | 120.0° |
| C8 | C9 | C10 | H | 62.3° | 177.6° |
| C8 | C9 | H13 | H14 | 119.9° | 120.1° |
| C9 | C10 | C11 | C12 | 123.8° | 119.8° |
| C9 | C10 | C11 | H | 118.9° | 120.1° |
| C9 | C10 | C11 | N2 | 121.1° | 60.1° |
| C9 | C10 | C11 | O1 | 61.3° | 119.9° |
| C9 | C10 | C12 | H | 118.2° | 120.0° |
| C9 | C10 | C12 | N1 | 55.5° | 59.2° |
| C10 | C9 | C8 | H11 | 174.0° | 62.3° |
| C10 | C9 | C8 | H12 | 66.5° | 177.6° |
| C10 | C9 | H13 | H14 | 119.9° | 120.2° |
| C9 | C10 | C12 | H17 | 64.7° | 60.8° |
| C9 | C10 | C12 | H18 | 175.8° | 179.2° |
| C10 | C11 | N2 | O1 | 177.5° | 180.0° |
| C11 | C10 | C12 | H | 117.5° | 120.1° |
| C11 | C10 | C12 | N1 | 179.8° | 60.8° |
| C10 | C11 | N2 | H15 | 177.5° | 0.0° |
| C10 | C11 | N2 | H16 | 2.5° | 180.0° |
| C11 | C10 | C9 | H13 | 58.6° | 57.6° |
| C11 | C10 | C9 | H14 | 61.4° | 177.9° |
| C11 | C10 | C12 | H17 | 59.6° | 179.2° |
| C11 | C10 | C12 | H18 | 59.9° | 59.3° |
| N2 | C11 | C10 | C12 | 115.1° | 179.9° |
| N2 | C11 | C10 | H | 2.2° | 60.0° |
| C11 | N2 | H15 | H16 | 180.0° | 180.0° |
| O1 | C11 | C10 | C12 | 62.5° | 0.1° |
| O1 | C11 | C10 | H | 179.8° | 120.0° |
| O1 | C11 | N2 | H15 | 0.0° | 180.0° |
| O1 | C11 | N2 | H16 | 180.0° | 0.0° |
| C10 | C12 | N1 | H17 | 120.3° | 120.0° |
| C10 | C12 | N1 | H18 | 120.3° | 120.0° |
| C12 | C10 | C9 | H13 | 64.2° | 177.5° |
| C12 | C10 | C9 | H14 | 175.9° | 62.2° |
| C10 | C12 | H17 | H18 | 119.2° | 120.0° |
| C12 | N1 | C6 | H8 | 108.1° | 49.8° |
| C12 | N1 | C6 | H7 | 10.9° | 70.2° |
| C12 | N1 | C7 | H9 | 68.1° | 178.3° |
| C12 | N1 | C7 | H10 | 173.3° | 58.3° |
| N1 | C12 | C10 | H | 62.7° | 179.2° |
| N1 | C12 | H17 | H18 | 119.2° | 120.0° |
| H6 | C4 | C3 | H5 | 0.2° | 0.2° |
| H9 | C7 | C8 | H11 | 52.4° | 59.2° |
| H9 | C7 | C8 | H12 | 171.9° | 60.9° |
| H10 | C7 | C8 | H11 | 66.3° | 179.2° |
| H10 | C7 | C8 | H12 | 53.2° | 59.1° |
| H11 | C8 | C9 | H13 | 54.0° | 57.6° |
| H11 | C8 | C9 | H14 | 65.9° | 177.8° |
| H12 | C8 | C9 | H13 | 173.5° | 62.5° |
| H12 | C8 | C9 | H14 | 53.6° | 57.7° |
| H | C10 | C9 | H13 | 177.6° | 62.5° |
| H | C10 | C9 | H14 | 57.7° | 57.8° |
| H | C10 | C12 | H17 | 177.0° | 59.2° |
| H | C10 | C12 | H18 | 57.6° | 60.8° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.1° | 0.2° |
