A1BBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.44Å | 1.40Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C10 | C13 | sing | 1.54Å | 1.58Å | |
| C10 | C11 | sing | 1.56Å | 1.55Å | |
| C13 | C12 | sing | 1.55Å | 1.57Å | |
| C9 | C1 | sing | 1.54Å | 1.60Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C12 | C1 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.42Å | Aromatic |
| C8 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | 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 | C9 | 117.4° | 113.0° |
| O2 | C10 | C13 | 107.1° | 110.9° |
| O2 | C10 | C11 | 106.7° | 110.9° |
| O2 | C10 | H11 | 118.9° | 114.8° |
| O2 | C9 | C1 | 117.6° | 108.6° |
| O2 | C9 | H10 | 107.4° | 109.6° |
| O2 | C9 | H9 | 107.4° | 109.8° |
| C13 | C10 | C11 | 89.1° | 85.6° |
| C10 | C13 | C12 | 86.0° | 85.3° |
| C13 | C10 | H11 | 115.3° | 115.5° |
| C10 | C13 | H15 | 115.0° | 113.8° |
| C10 | C13 | H16 | 115.0° | 113.9° |
| C10 | C11 | C12 | 87.8° | 84.7° |
| C11 | C10 | H11 | 115.7° | 115.7° |
| C10 | C11 | H13 | 114.6° | 113.8° |
| C10 | C11 | H12 | 114.6° | 113.9° |
| C13 | C12 | C11 | 89.4° | 86.3° |
| C13 | C12 | C1 | 106.9° | 110.0° |
| C13 | C12 | H14 | 116.9° | 116.0° |
| C12 | C13 | H15 | 115.0° | 113.8° |
| C12 | C13 | H16 | 115.0° | 114.1° |
| C9 | C1 | C12 | 108.2° | 107.4° |
| C9 | C1 | C2 | 114.4° | 109.9° |
| C9 | C1 | O1 | 112.5° | 109.9° |
| C1 | C9 | H10 | 107.4° | 109.6° |
| C1 | C9 | H9 | 107.4° | 109.6° |
| C11 | C12 | C1 | 104.7° | 110.6° |
| C11 | C12 | H14 | 117.4° | 116.0° |
| C12 | C11 | H13 | 114.6° | 114.3° |
| C12 | C11 | H12 | 114.6° | 114.1° |
| C12 | C1 | C2 | 105.4° | 109.9° |
| C12 | C1 | O1 | 107.2° | 109.9° |
| C1 | C12 | H14 | 117.5° | 114.7° |
| C2 | C1 | O1 | 108.6° | 109.9° |
| C1 | C2 | N1 | 117.2° | 109.5° |
| C1 | C2 | H2 | 107.5° | 109.5° |
| C1 | C2 | H3 | 107.5° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | N1 | C3 | 123.9° | 120.0° |
| N1 | C2 | H2 | 107.5° | 109.5° |
| N1 | C2 | H3 | 107.5° | 109.5° |
| C2 | N1 | H4 | 105.8° | 120.0° |
| N1 | C3 | N4 | 118.4° | 120.9° |
| N1 | C3 | C4 | 122.5° | 120.8° |
| C3 | N1 | H4 | 105.7° | 120.0° |
| N4 | C3 | C4 | 119.1° | 118.3° |
| C3 | N4 | C8 | 118.1° | 121.1° |
| C3 | C4 | C5 | 138.9° | 135.1° |
| C3 | C4 | C7 | 115.7° | 118.6° |
| C4 | C5 | C6 | 108.0° | 106.8° |
| C5 | C4 | C7 | 105.4° | 106.2° |
| C4 | C5 | H5 | 126.0° | 126.6° |
| C5 | C6 | N2 | 110.8° | 109.8° |
| C5 | C6 | H6 | 124.6° | 125.1° |
| C6 | C5 | H5 | 126.0° | 126.6° |
| N4 | C8 | N3 | 128.7° | 122.7° |
| N4 | C8 | H8 | 115.6° | 118.6° |
| C4 | C7 | N2 | 111.4° | 107.1° |
| C4 | C7 | N3 | 126.2° | 118.6° |
| C6 | N2 | C7 | 104.3° | 110.1° |
| C6 | N2 | H7 | 127.9° | 125.0° |
| N2 | C6 | H6 | 124.6° | 125.1° |
| C8 | N3 | C7 | 112.1° | 120.7° |
| N3 | C8 | H8 | 115.7° | 118.6° |
| N2 | C7 | N3 | 122.4° | 134.3° |
| C7 | N2 | H7 | 127.8° | 125.0° |
| H10 | C9 | H9 | 109.5° | 109.6° |
| H13 | C11 | H12 | 109.5° | 113.2° |
| H15 | C13 | H16 | 109.5° | 113.2° |
| H2 | C2 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C13 | C11 | 107.2° | 110.7° |
| O2 | C10 | C13 | H11 | 134.7° | 132.8° |
| O2 | C10 | C11 | H11 | 134.7° | 132.9° |
| O2 | C10 | C13 | C12 | 86.6° | 79.5° |
| C10 | O2 | C9 | C1 | 0.6° | 46.3° |
| O2 | C10 | C11 | C12 | 86.7° | 79.4° |
| C10 | O2 | C9 | H10 | 121.8° | 73.4° |
| C10 | O2 | C9 | H9 | 120.5° | 166.2° |
| O2 | C10 | C11 | H13 | 157.2° | 34.8° |
| O2 | C10 | C11 | H12 | 29.5° | 166.6° |
| O2 | C10 | C13 | H15 | 29.1° | 166.6° |
| O2 | C10 | C13 | H16 | 157.6° | 34.8° |
| C9 | O2 | C10 | C13 | 48.0° | 20.6° |
| C9 | O2 | C10 | C11 | 46.3° | 72.7° |
| O2 | C9 | C1 | H10 | 121.2° | 119.8° |
| O2 | C9 | C1 | H9 | 121.2° | 119.9° |
| O2 | C9 | C1 | C12 | 1.6° | 43.6° |
| O2 | C9 | C1 | C2 | 118.7° | 163.0° |
| O2 | C9 | C1 | O1 | 116.7° | 75.9° |
| O2 | C9 | H10 | H9 | 116.3° | 120.5° |
| C9 | O2 | C10 | H11 | 179.2° | 153.8° |
| C13 | C10 | C11 | H11 | 117.7° | 116.3° |
| C10 | C13 | C12 | H15 | 115.7° | 114.0° |
| C10 | C13 | C12 | H16 | 115.8° | 114.1° |
| C13 | C10 | C11 | C12 | 20.9° | 31.4° |
| C10 | C13 | C12 | C1 | 84.6° | 78.9° |
| C10 | C13 | C12 | H14 | 141.4° | 148.8° |
| C13 | C10 | C11 | H13 | 95.2° | 145.6° |
| C13 | C10 | C11 | H12 | 137.0° | 82.7° |
| C10 | C13 | H15 | H16 | 131.2° | 132.2° |
| C10 | C11 | C12 | H13 | 116.1° | 113.8° |
| C10 | C11 | C12 | H12 | 116.1° | 113.8° |
| C10 | C11 | C12 | C1 | 86.4° | 78.7° |
| C10 | C11 | C12 | H14 | 141.2° | 148.4° |
| C10 | C11 | H13 | H12 | 130.3° | 132.1° |
| C11 | C10 | C13 | H15 | 136.3° | 82.7° |
| C11 | C10 | C13 | H16 | 95.2° | 145.6° |
| C13 | C12 | C1 | C9 | 45.9° | 23.6° |
| C13 | C12 | C11 | C1 | 107.3° | 110.0° |
| C13 | C12 | C11 | H14 | 120.3° | 117.2° |
| C13 | C12 | C1 | H14 | 133.7° | 132.9° |
| C13 | C12 | C1 | C2 | 76.9° | 95.9° |
| C13 | C12 | C1 | O1 | 167.5° | 143.0° |
| C12 | C13 | C10 | H11 | 138.7° | 147.7° |
| C13 | C12 | C11 | H13 | 95.2° | 145.1° |
| C13 | C12 | C11 | H12 | 137.1° | 82.5° |
| C12 | C13 | H15 | H16 | 131.2° | 132.3° |
| C9 | C1 | C12 | C11 | 48.1° | 70.0° |
| C9 | C1 | C12 | C2 | 122.8° | 119.5° |
| C9 | C1 | C12 | O1 | 121.6° | 119.5° |
| C9 | C1 | C2 | O1 | 126.7° | 121.0° |
| C9 | C1 | C2 | N1 | 154.8° | 55.0° |
| C1 | C9 | H10 | H9 | 116.3° | 120.3° |
| C9 | C1 | C12 | H14 | 179.6° | 156.5° |
| C9 | C1 | C2 | H2 | 84.1° | 65.0° |
| C9 | C1 | C2 | H3 | 33.7° | 175.0° |
| C9 | C1 | O1 | H1 | 180.0° | 60.0° |
| C11 | C12 | C1 | H14 | 132.3° | 133.5° |
| C11 | C12 | C1 | C2 | 170.8° | 170.5° |
| C11 | C12 | C1 | O1 | 73.6° | 49.4° |
| C12 | C11 | C10 | H11 | 138.6° | 147.6° |
| C12 | C11 | H13 | H12 | 130.3° | 132.8° |
| C11 | C12 | C13 | H15 | 136.4° | 82.3° |
| C11 | C12 | C13 | H16 | 95.1° | 145.8° |
| C12 | C1 | C2 | O1 | 114.6° | 121.0° |
| C12 | C1 | C2 | N1 | 36.1° | 172.9° |
| C12 | C1 | C9 | H10 | 122.8° | 76.2° |
| C12 | C1 | C9 | H9 | 119.6° | 163.5° |
| C1 | C12 | C11 | H13 | 157.5° | 35.1° |
| C1 | C12 | C11 | H12 | 29.7° | 167.5° |
| C1 | C12 | C13 | H15 | 31.1° | 167.1° |
| C1 | C12 | C13 | H16 | 159.6° | 35.3° |
| C12 | C1 | C2 | H2 | 157.2° | 52.9° |
| C12 | C1 | C2 | H3 | 85.0° | 67.1° |
| C12 | C1 | O1 | H1 | 61.1° | 177.9° |
| C1 | C2 | N1 | H2 | 121.1° | 120.0° |
| C1 | C2 | N1 | H3 | 121.1° | 120.0° |
| C1 | C2 | N1 | C3 | 74.3° | 180.0° |
| C2 | C1 | C9 | H10 | 120.2° | 43.3° |
| C2 | C1 | C9 | H9 | 2.5° | 77.0° |
| C2 | C1 | C12 | H14 | 56.8° | 37.0° |
| C1 | C2 | H2 | H3 | 116.5° | 120.0° |
| C1 | C2 | N1 | H4 | 163.8° | 0.0° |
| C2 | C1 | O1 | H1 | 52.3° | 61.0° |
| O1 | C1 | C2 | N1 | 78.5° | 66.0° |
| O1 | C1 | C9 | H10 | 4.5° | 164.3° |
| O1 | C1 | C9 | H9 | 122.1° | 44.0° |
| O1 | C1 | C12 | H14 | 58.8° | 84.1° |
| O1 | C1 | C2 | H2 | 42.6° | 174.0° |
| O1 | C1 | C2 | H3 | 160.4° | 54.0° |
| C2 | N1 | C3 | H4 | 122.0° | 180.0° |
| C2 | N1 | C3 | N4 | 1.2° | 0.0° |
| C2 | N1 | C3 | C4 | 178.9° | 179.1° |
| N1 | C2 | H2 | H3 | 116.5° | 120.0° |
| N1 | C3 | N4 | C4 | 180.0° | 179.2° |
| N1 | C3 | C4 | C5 | 0.2° | 0.6° |
| N1 | C3 | N4 | C8 | 179.8° | 180.0° |
| N1 | C3 | C4 | C7 | 179.9° | 180.0° |
| C3 | N1 | C2 | H2 | 46.8° | 60.0° |
| C3 | N1 | C2 | H3 | 164.6° | 60.0° |
| N4 | C3 | C4 | C5 | 179.8° | 179.7° |
| N4 | C3 | C4 | C7 | 0.1° | 0.9° |
| C3 | N4 | C8 | N3 | 0.8° | 0.4° |
| C3 | N4 | C8 | H8 | 179.2° | 179.5° |
| N4 | C3 | N1 | H4 | 120.8° | 180.0° |
| C3 | C4 | C5 | C7 | 179.9° | 179.4° |
| C3 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | C3 | N4 | C8 | 0.2° | 0.8° |
| C3 | C4 | C7 | N2 | 179.9° | 180.0° |
| C3 | C4 | C7 | N3 | 0.2° | 0.5° |
| C3 | C4 | C5 | H5 | 0.3° | 0.6° |
| C4 | C3 | N1 | H4 | 59.1° | 0.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | N2 | 0.7° | 0.1° |
| C5 | C4 | C7 | N2 | 0.1° | 0.4° |
| C5 | C4 | C7 | N3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C6 | C5 | C4 | C7 | 0.4° | 0.3° |
| C5 | C6 | N2 | H6 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 0.7° | 0.2° |
| C5 | C6 | N2 | H7 | 179.4° | 180.0° |
| N4 | C8 | N3 | H8 | 180.0° | 179.9° |
| N4 | C8 | N3 | C7 | 1.1° | 0.0° |
| C4 | C7 | N2 | C6 | 0.4° | 0.4° |
| C4 | C7 | N3 | C8 | 0.7° | 0.0° |
| C4 | C7 | N2 | N3 | 180.0° | 179.4° |
| C4 | C7 | N2 | H7 | 179.6° | 179.8° |
| C7 | C4 | C5 | H5 | 179.6° | 180.0° |
| C6 | N2 | C7 | H7 | 180.0° | 179.8° |
| C6 | N2 | C7 | N3 | 179.5° | 179.8° |
| N2 | C6 | C5 | H5 | 179.3° | 179.7° |
| C8 | N3 | C7 | N2 | 179.4° | 179.4° |
| C7 | N2 | C6 | H6 | 179.3° | 179.7° |
| N3 | C7 | N2 | H7 | 0.5° | 0.4° |
| C7 | N3 | C8 | H8 | 179.0° | 180.0° |
| H7 | N2 | C6 | H6 | 0.6° | 0.1° |
| H6 | C6 | C5 | H5 | 0.6° | 0.3° |
| H14 | C12 | C11 | H13 | 25.1° | 97.8° |
| H14 | C12 | C11 | H12 | 102.6° | 34.6° |
| H14 | C12 | C13 | H15 | 102.9° | 34.8° |
| H14 | C12 | C13 | H16 | 25.6° | 97.0° |
| H11 | C10 | C11 | H13 | 22.5° | 98.1° |
| H11 | C10 | C11 | H12 | 105.2° | 33.6° |
| H11 | C10 | C13 | H15 | 105.6° | 33.8° |
| H11 | C10 | C13 | H16 | 22.9° | 98.0° |
| H2 | C2 | N1 | H4 | 75.1° | 120.0° |
| H3 | C2 | N1 | H4 | 42.7° | 120.0° |
