A1BBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.43Å | 1.40Å | |
| O2 | C11 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C1 | sing | 1.53Å | 1.55Å | |
| C12 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O2 | C11 | 112.4° | 114.1° |
| O2 | C10 | C9 | 111.2° | 109.4° |
| O2 | C10 | H12 | 109.0° | 109.5° |
| O2 | C10 | H11 | 109.0° | 109.5° |
| O2 | C11 | C12 | 110.4° | 109.4° |
| O2 | C11 | H13 | 109.3° | 109.5° |
| O2 | C11 | H14 | 109.3° | 109.4° |
| C10 | C9 | C1 | 111.6° | 109.2° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| C10 | C9 | H10 | 108.9° | 109.6° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| C11 | C12 | C1 | 113.5° | 109.1° |
| C11 | C12 | H15 | 108.5° | 109.5° |
| C11 | C12 | H16 | 108.5° | 109.6° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C9 | C1 | C12 | 107.6° | 109.1° |
| C9 | C1 | C2 | 110.6° | 109.6° |
| C9 | C1 | O1 | 109.5° | 109.6° |
| C1 | C9 | H9 | 108.9° | 109.6° |
| C1 | C9 | H10 | 108.9° | 109.5° |
| C12 | C1 | C2 | 111.6° | 109.5° |
| C12 | C1 | O1 | 106.8° | 109.5° |
| C1 | C12 | H15 | 108.5° | 109.5° |
| C1 | C12 | H16 | 108.5° | 109.5° |
| C2 | C1 | O1 | 110.6° | 109.6° |
| C1 | C2 | N1 | 116.9° | 109.4° |
| C1 | C2 | H3 | 107.6° | 109.5° |
| C1 | C2 | H2 | 107.6° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | N1 | C3 | 125.0° | 120.0° |
| N1 | C2 | H3 | 107.6° | 109.5° |
| N1 | C2 | H2 | 107.6° | 109.5° |
| C2 | N1 | H4 | 105.4° | 120.1° |
| N1 | C3 | C6 | 125.0° | 120.9° |
| N1 | C3 | N2 | 115.2° | 120.8° |
| C3 | N1 | H4 | 105.5° | 120.0° |
| C6 | C3 | N2 | 119.8° | 118.3° |
| C3 | C6 | C7 | 140.6° | 135.1° |
| C3 | C6 | C5 | 115.2° | 118.7° |
| C3 | N2 | C4 | 117.3° | 121.0° |
| C6 | C7 | C8 | 108.8° | 106.8° |
| C7 | C6 | C5 | 104.2° | 106.2° |
| C6 | C7 | H6 | 125.6° | 126.6° |
| C7 | C8 | N4 | 109.7° | 109.8° |
| C8 | C7 | H6 | 125.6° | 126.6° |
| C7 | C8 | H7 | 125.2° | 125.1° |
| C6 | C5 | N4 | 110.9° | 107.1° |
| C6 | C5 | N3 | 125.6° | 118.6° |
| N2 | C4 | N3 | 129.0° | 122.7° |
| N2 | C4 | H5 | 115.5° | 118.7° |
| C8 | N4 | C5 | 106.4° | 110.1° |
| N4 | C8 | H7 | 125.2° | 125.1° |
| C8 | N4 | H8 | 126.8° | 125.0° |
| C4 | N3 | C5 | 113.1° | 120.7° |
| N3 | C4 | H5 | 115.5° | 118.7° |
| N4 | C5 | N3 | 123.6° | 134.3° |
| C5 | N4 | H8 | 126.8° | 124.9° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.6° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C9 | H12 | 120.2° | 120.0° |
| O2 | C10 | C9 | H11 | 120.3° | 120.0° |
| C10 | O2 | C11 | C12 | 61.2° | 61.2° |
| O2 | C10 | C9 | C1 | 57.0° | 57.6° |
| O2 | C10 | C9 | H9 | 177.3° | 62.4° |
| O2 | C10 | C9 | H10 | 63.3° | 177.5° |
| O2 | C10 | H12 | H11 | 119.2° | 120.1° |
| C10 | O2 | C11 | H13 | 178.6° | 58.9° |
| C10 | O2 | C11 | H14 | 58.9° | 178.9° |
| C11 | O2 | C10 | C9 | 63.2° | 61.1° |
| O2 | C11 | C12 | H13 | 120.2° | 120.0° |
| O2 | C11 | C12 | H14 | 120.1° | 119.9° |
| O2 | C11 | C12 | C1 | 54.7° | 57.6° |
| O2 | C11 | C12 | H15 | 65.9° | 177.5° |
| O2 | C11 | C12 | H16 | 175.2° | 62.3° |
| C11 | O2 | C10 | H12 | 57.1° | 178.9° |
| C11 | O2 | C10 | H11 | 176.6° | 58.8° |
| O2 | C11 | H13 | H14 | 119.6° | 120.0° |
| C10 | C9 | C1 | H9 | 120.3° | 119.9° |
| C10 | C9 | C1 | H10 | 120.3° | 120.0° |
| C10 | C9 | C1 | C12 | 48.6° | 57.0° |
| C10 | C9 | C1 | C2 | 170.8° | 176.9° |
| C10 | C9 | C1 | O1 | 67.1° | 62.9° |
| C10 | C9 | H9 | H10 | 119.0° | 120.2° |
| C9 | C10 | H12 | H11 | 119.2° | 120.0° |
| C11 | C12 | C1 | C9 | 48.3° | 57.0° |
| C11 | C12 | C1 | H15 | 120.6° | 119.9° |
| C11 | C12 | C1 | H16 | 120.6° | 120.0° |
| C11 | C12 | C1 | C2 | 169.8° | 176.9° |
| C11 | C12 | C1 | O1 | 69.2° | 62.9° |
| C11 | C12 | H15 | H16 | 118.2° | 120.2° |
| C12 | C11 | H13 | H14 | 119.6° | 120.1° |
| C9 | C1 | C12 | C2 | 121.5° | 119.9° |
| C9 | C1 | C12 | O1 | 117.5° | 119.9° |
| C9 | C1 | C2 | O1 | 121.5° | 120.2° |
| C9 | C1 | C2 | N1 | 172.7° | 180.0° |
| C1 | C9 | H9 | H10 | 119.0° | 120.1° |
| C9 | C1 | C12 | H15 | 72.3° | 176.9° |
| C9 | C1 | C12 | H16 | 168.9° | 63.0° |
| C1 | C9 | C10 | H12 | 63.3° | 177.6° |
| C1 | C9 | C10 | H11 | 177.2° | 62.4° |
| C9 | C1 | C2 | H3 | 66.2° | 60.0° |
| C9 | C1 | C2 | H2 | 51.7° | 60.0° |
| C9 | C1 | O1 | H1 | 180.0° | 180.0° |
| C12 | C1 | C2 | O1 | 118.8° | 120.2° |
| C12 | C1 | C2 | N1 | 53.0° | 60.4° |
| C12 | C1 | C9 | H9 | 169.0° | 63.0° |
| C12 | C1 | C9 | H10 | 71.7° | 177.0° |
| C1 | C12 | H15 | H16 | 118.2° | 120.2° |
| C1 | C12 | C11 | H13 | 174.8° | 62.4° |
| C1 | C12 | C11 | H14 | 65.5° | 177.5° |
| C12 | C1 | C2 | H3 | 174.1° | 179.6° |
| C12 | C1 | C2 | H2 | 68.0° | 59.6° |
| C12 | C1 | O1 | H1 | 63.8° | 60.4° |
| C1 | C2 | N1 | H3 | 121.1° | 120.0° |
| C1 | C2 | N1 | H2 | 121.1° | 119.9° |
| C1 | C2 | N1 | C3 | 80.1° | 180.0° |
| C2 | C1 | C9 | H9 | 68.9° | 56.9° |
| C2 | C1 | C9 | H10 | 50.5° | 63.2° |
| C2 | C1 | C12 | H15 | 49.2° | 63.2° |
| C2 | C1 | C12 | H16 | 69.6° | 56.9° |
| C1 | C2 | H3 | H2 | 116.7° | 119.9° |
| C1 | C2 | N1 | H4 | 157.8° | 0.0° |
| C2 | C1 | O1 | H1 | 57.9° | 59.8° |
| O1 | C1 | C2 | N1 | 65.8° | 59.8° |
| O1 | C1 | C9 | H9 | 53.2° | 177.2° |
| O1 | C1 | C9 | H10 | 172.6° | 57.1° |
| O1 | C1 | C12 | H15 | 170.2° | 57.0° |
| O1 | C1 | C12 | H16 | 51.4° | 177.1° |
| O1 | C1 | C2 | H3 | 55.3° | 60.2° |
| O1 | C1 | C2 | H2 | 173.2° | 179.8° |
| C2 | N1 | C3 | H4 | 122.1° | 180.0° |
| C2 | N1 | C3 | C6 | 170.0° | 180.0° |
| C2 | N1 | C3 | N2 | 10.0° | 0.0° |
| N1 | C2 | H3 | H2 | 116.6° | 120.1° |
| N1 | C3 | C6 | N2 | 180.0° | 180.0° |
| N1 | C3 | C6 | C7 | 0.6° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.6° | 180.0° |
| C3 | N1 | C2 | H3 | 41.0° | 60.0° |
| C3 | N1 | C2 | H2 | 158.9° | 60.0° |
| C3 | C6 | C7 | C5 | 179.2° | 180.0° |
| C3 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | C3 | N2 | C4 | 0.4° | 0.1° |
| C3 | C6 | C5 | N4 | 179.4° | 179.9° |
| C3 | C6 | C5 | N3 | 0.5° | 0.0° |
| C3 | C6 | C7 | H6 | 0.3° | 0.0° |
| C6 | C3 | N1 | H4 | 48.0° | 0.0° |
| N2 | C3 | C6 | C7 | 179.4° | 180.0° |
| N2 | C3 | C6 | C5 | 0.3° | 0.0° |
| C3 | N2 | C4 | N3 | 0.8° | 0.0° |
| C3 | N2 | C4 | H5 | 179.2° | 180.0° |
| N2 | C3 | N1 | H4 | 132.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.9° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.9° | 0.1° |
| C7 | C8 | N4 | H8 | 179.1° | 180.0° |
| C6 | C5 | N4 | C8 | 0.5° | 0.1° |
| C6 | C5 | N3 | C4 | 0.7° | 0.0° |
| C6 | C5 | N4 | N3 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 179.5° | 180.0° |
| C6 | C5 | N4 | H8 | 179.5° | 179.9° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.9° | 0.0° |
| C8 | N4 | C5 | H8 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.6° | 180.0° |
| N4 | C8 | C7 | H6 | 179.1° | 180.0° |
| C4 | N3 | C5 | N4 | 179.1° | 179.9° |
| C5 | N4 | C8 | H7 | 179.2° | 180.0° |
| C5 | N3 | C4 | H5 | 179.1° | 180.0° |
| N3 | C5 | N4 | H8 | 0.4° | 0.1° |
| H9 | C9 | C10 | H12 | 57.0° | 57.6° |
| H9 | C9 | C10 | H11 | 62.5° | 177.6° |
| H10 | C9 | C10 | H12 | 176.4° | 62.5° |
| H10 | C9 | C10 | H11 | 56.9° | 57.5° |
| H15 | C12 | C11 | H13 | 54.2° | 57.5° |
| H15 | C12 | C11 | H14 | 173.9° | 62.6° |
| H16 | C12 | C11 | H13 | 64.6° | 177.7° |
| H16 | C12 | C11 | H14 | 55.1° | 57.6° |
| H3 | C2 | N1 | H4 | 81.1° | 120.0° |
| H2 | C2 | N1 | H4 | 36.8° | 120.0° |
| H6 | C7 | C8 | H7 | 0.9° | 0.0° |
| H7 | C8 | N4 | H8 | 0.9° | 0.1° |
