A1BBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | sing | 1.43Å | 1.40Å | |
| O2 | C5 | sing | 1.43Å | 1.41Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C3 | O1 | sing | 1.43Å | 1.40Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.38Å | 1.42Å | |
| C8 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O2 | C5 | 116.3° | 114.1° |
| O2 | C6 | C7 | 113.2° | 109.4° |
| O2 | C6 | H12 | 108.6° | 109.6° |
| O2 | C6 | H11 | 108.5° | 109.5° |
| O2 | C5 | C4 | 113.0° | 109.4° |
| O2 | C5 | H9 | 108.6° | 109.5° |
| O2 | C5 | H10 | 108.6° | 109.5° |
| C6 | C7 | C3 | 113.9° | 109.1° |
| C7 | C6 | H12 | 108.5° | 109.5° |
| C7 | C6 | H11 | 108.5° | 109.5° |
| C6 | C7 | H13 | 108.4° | 109.5° |
| C6 | C7 | H14 | 108.3° | 109.5° |
| C5 | C4 | C3 | 114.1° | 109.2° |
| C5 | C4 | H7 | 108.3° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.6° |
| C4 | C5 | H9 | 108.6° | 109.5° |
| C4 | C5 | H10 | 108.6° | 109.5° |
| C7 | C3 | C4 | 112.0° | 109.1° |
| C7 | C3 | C2 | 108.5° | 109.5° |
| C7 | C3 | O1 | 109.2° | 109.6° |
| C3 | C7 | H13 | 108.3° | 109.5° |
| C3 | C7 | H14 | 108.4° | 109.5° |
| C4 | C3 | C2 | 110.2° | 109.5° |
| C4 | C3 | O1 | 106.9° | 109.5° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.5° |
| C1 | N1 | C2 | 116.5° | 111.0° |
| C1 | N1 | C8 | 121.8° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | O1 | 110.0° | 109.5° |
| C3 | C2 | N1 | 117.9° | 109.5° |
| C3 | C2 | H4 | 107.3° | 109.5° |
| C3 | C2 | H5 | 107.3° | 109.5° |
| C3 | O1 | H6 | 109.5° | 114.0° |
| C2 | N1 | C8 | 121.8° | 111.0° |
| N1 | C2 | H4 | 107.3° | 109.4° |
| N1 | C2 | H5 | 107.3° | 109.5° |
| N1 | C8 | N2 | 117.0° | 120.8° |
| N1 | C8 | C11 | 124.2° | 120.8° |
| N2 | C8 | C11 | 118.8° | 118.3° |
| C8 | N2 | C9 | 120.5° | 121.0° |
| C8 | C11 | C12 | 142.2° | 135.1° |
| C8 | C11 | C10 | 114.1° | 118.7° |
| C11 | C12 | C13 | 108.4° | 106.8° |
| C12 | C11 | C10 | 103.7° | 106.2° |
| C11 | C12 | H16 | 125.8° | 126.6° |
| C12 | C13 | N4 | 108.0° | 109.8° |
| C13 | C12 | H16 | 125.8° | 126.6° |
| C12 | C13 | H17 | 126.0° | 125.1° |
| N2 | C9 | N3 | 125.8° | 122.7° |
| N2 | C9 | H15 | 117.1° | 118.7° |
| C11 | C10 | N4 | 109.4° | 107.2° |
| C11 | C10 | N3 | 126.4° | 118.5° |
| C13 | N4 | C10 | 110.5° | 110.0° |
| N4 | C13 | H17 | 126.0° | 125.1° |
| C13 | N4 | H18 | 124.8° | 125.0° |
| C9 | N3 | C10 | 114.3° | 120.8° |
| N3 | C9 | H15 | 117.1° | 118.7° |
| N4 | C10 | N3 | 124.2° | 134.4° |
| C10 | N4 | H18 | 124.7° | 125.0° |
| H12 | C6 | H11 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C7 | H12 | 120.5° | 120.1° |
| O2 | C6 | C7 | H11 | 120.5° | 119.9° |
| C6 | O2 | C5 | C4 | 54.6° | 61.2° |
| O2 | C6 | C7 | C3 | 48.1° | 57.6° |
| O2 | C6 | H12 | H11 | 118.3° | 120.0° |
| C6 | O2 | C5 | H9 | 175.1° | 58.8° |
| C6 | O2 | C5 | H10 | 65.9° | 178.8° |
| O2 | C6 | C7 | H13 | 168.7° | 62.3° |
| O2 | C6 | C7 | H14 | 72.6° | 177.5° |
| C5 | O2 | C6 | C7 | 56.1° | 61.2° |
| O2 | C5 | C4 | H9 | 120.5° | 120.0° |
| O2 | C5 | C4 | H10 | 120.5° | 120.0° |
| O2 | C5 | C4 | C3 | 45.0° | 57.6° |
| C5 | O2 | C6 | H12 | 64.4° | 178.8° |
| C5 | O2 | C6 | H11 | 176.7° | 58.8° |
| O2 | C5 | C4 | H7 | 75.7° | 177.5° |
| O2 | C5 | C4 | H8 | 165.7° | 62.3° |
| O2 | C5 | H9 | H10 | 118.4° | 120.0° |
| C6 | C7 | C3 | H13 | 120.7° | 119.9° |
| C6 | C7 | C3 | H14 | 120.6° | 119.9° |
| C6 | C7 | C3 | C4 | 39.9° | 57.0° |
| C6 | C7 | C3 | C2 | 161.8° | 176.8° |
| C6 | C7 | C3 | O1 | 78.4° | 63.0° |
| C7 | C6 | H12 | H11 | 118.3° | 120.0° |
| C6 | C7 | H13 | H14 | 118.0° | 120.2° |
| C5 | C4 | C3 | C7 | 38.7° | 57.0° |
| C5 | C4 | C3 | H7 | 120.7° | 119.9° |
| C5 | C4 | C3 | H8 | 120.7° | 120.0° |
| C5 | C4 | C3 | C2 | 159.5° | 176.8° |
| C5 | C4 | C3 | O1 | 80.9° | 63.0° |
| C5 | C4 | H7 | H8 | 117.9° | 120.2° |
| C4 | C5 | H9 | H10 | 118.4° | 120.0° |
| C7 | C3 | C4 | C2 | 120.9° | 119.9° |
| C7 | C3 | C4 | O1 | 119.6° | 120.0° |
| C7 | C3 | C2 | O1 | 119.4° | 120.2° |
| C7 | C3 | C2 | N1 | 174.7° | 55.1° |
| C3 | C7 | C6 | H12 | 72.5° | 177.6° |
| C3 | C7 | C6 | H11 | 168.6° | 62.4° |
| C7 | C3 | C2 | H4 | 64.1° | 64.9° |
| C7 | C3 | C2 | H5 | 53.5° | 175.1° |
| C7 | C3 | C4 | H7 | 82.0° | 176.9° |
| C7 | C3 | C4 | H8 | 159.4° | 63.0° |
| C3 | C7 | H13 | H14 | 118.0° | 120.2° |
| C7 | C3 | O1 | H6 | 180.0° | 59.8° |
| C4 | C3 | C2 | O1 | 117.6° | 120.2° |
| C4 | C3 | C2 | N1 | 51.7° | 174.7° |
| C4 | C3 | C2 | H4 | 172.9° | 54.8° |
| C4 | C3 | C2 | H5 | 69.5° | 65.3° |
| C3 | C4 | H7 | H8 | 117.9° | 120.1° |
| C3 | C4 | C5 | H9 | 165.5° | 62.4° |
| C3 | C4 | C5 | H10 | 75.5° | 177.6° |
| C4 | C3 | C7 | H13 | 160.6° | 62.9° |
| C4 | C3 | C7 | H14 | 80.7° | 176.9° |
| C4 | C3 | O1 | H6 | 58.5° | 59.9° |
| C1 | N1 | C2 | C3 | 103.2° | 76.9° |
| C1 | N1 | C2 | C8 | 178.8° | 124.0° |
| C1 | N1 | C8 | N2 | 168.7° | 123.9° |
| C1 | N1 | C8 | C11 | 12.9° | 56.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 135.6° | 163.1° |
| C1 | N1 | C2 | H5 | 18.0° | 43.1° |
| C3 | C2 | N1 | H4 | 121.2° | 120.0° |
| C3 | C2 | N1 | H5 | 121.2° | 120.0° |
| C3 | C2 | N1 | C8 | 78.0° | 159.1° |
| C3 | C2 | H4 | H5 | 116.2° | 120.0° |
| C2 | C3 | C4 | H7 | 38.9° | 63.3° |
| C2 | C3 | C4 | H8 | 79.8° | 56.9° |
| C2 | C3 | C7 | H13 | 77.6° | 57.0° |
| C2 | C3 | C7 | H14 | 41.1° | 63.3° |
| C2 | C3 | O1 | H6 | 61.1° | 180.0° |
| O1 | C3 | C2 | N1 | 65.9° | 65.1° |
| O1 | C3 | C2 | H4 | 55.2° | 174.9° |
| O1 | C3 | C2 | H5 | 172.9° | 54.9° |
| O1 | C3 | C4 | H7 | 158.4° | 56.9° |
| O1 | C3 | C4 | H8 | 39.8° | 177.0° |
| O1 | C3 | C7 | H13 | 42.3° | 177.2° |
| O1 | C3 | C7 | H14 | 161.0° | 56.9° |
| C2 | N1 | C8 | N2 | 12.6° | 0.0° |
| C2 | N1 | C8 | C11 | 165.9° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 66.7° |
| C2 | N1 | C1 | H3 | 60.0° | 173.3° |
| C2 | N1 | C1 | H2 | 60.0° | 53.3° |
| N1 | C2 | H4 | H5 | 116.2° | 120.0° |
| N1 | C8 | N2 | C11 | 178.5° | 179.9° |
| N1 | C8 | C11 | C12 | 0.3° | 0.0° |
| N1 | C8 | N2 | C9 | 179.5° | 180.0° |
| N1 | C8 | C11 | C10 | 179.6° | 180.0° |
| C8 | N1 | C1 | H1 | 1.1° | 169.3° |
| C8 | N1 | C1 | H3 | 118.8° | 49.3° |
| C8 | N1 | C1 | H2 | 121.1° | 70.6° |
| C8 | N1 | C2 | H4 | 43.2° | 39.1° |
| C8 | N1 | C2 | H5 | 160.8° | 80.9° |
| N2 | C8 | C11 | C12 | 178.1° | 179.9° |
| N2 | C8 | C11 | C10 | 1.2° | 0.0° |
| C8 | N2 | C9 | N3 | 0.3° | 0.1° |
| C8 | N2 | C9 | H15 | 179.7° | 180.0° |
| C8 | C11 | C12 | C10 | 179.3° | 180.0° |
| C8 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C8 | N2 | C9 | 1.0° | 0.1° |
| C8 | C11 | C10 | N4 | 179.8° | 179.9° |
| C8 | C11 | C10 | N3 | 0.3° | 0.0° |
| C8 | C11 | C12 | H16 | 0.1° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 0.6° | 0.0° |
| C12 | C11 | C10 | N4 | 0.6° | 0.1° |
| C12 | C11 | C10 | N3 | 179.2° | 180.0° |
| C11 | C12 | C13 | H17 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.1° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H18 | 179.8° | 179.9° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 1.2° | 0.0° |
| C11 | C10 | N4 | C13 | 0.3° | 0.1° |
| C11 | C10 | N3 | C9 | 0.8° | 0.0° |
| C11 | C10 | N4 | N3 | 179.9° | 179.9° |
| C10 | C11 | C12 | H16 | 179.3° | 180.0° |
| C11 | C10 | N4 | H18 | 179.7° | 179.9° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.6° | 180.0° |
| N4 | C13 | C12 | H16 | 179.5° | 180.0° |
| C9 | N3 | C10 | N4 | 179.0° | 179.9° |
| C10 | N4 | C13 | H17 | 179.9° | 180.0° |
| C10 | N3 | C9 | H15 | 178.8° | 180.0° |
| N3 | C10 | N4 | H18 | 0.4° | 0.1° |
| H12 | C6 | C7 | H13 | 48.1° | 57.8° |
| H12 | C6 | C7 | H14 | 166.8° | 62.4° |
| H11 | C6 | C7 | H13 | 70.8° | 177.8° |
| H11 | C6 | C7 | H14 | 47.9° | 57.6° |
| H16 | C12 | C13 | H17 | 0.5° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 119.9° |
| H17 | C13 | N4 | H18 | 0.1° | 0.1° |
| H7 | C4 | C5 | H9 | 44.8° | 57.5° |
| H7 | C4 | C5 | H10 | 163.8° | 62.5° |
| H8 | C4 | C5 | H9 | 73.8° | 177.7° |
| H8 | C4 | C5 | H10 | 45.1° | 57.7° |
