A1BKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.54Å | 1.56Å | |
| C15 | C2 | sing | 1.54Å | 1.58Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C14 | O1 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.54Å | 1.56Å | |
| C2 | C13 | sing | 1.54Å | 1.57Å | |
| C2 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | C3 | sing | 1.38Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.50Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C2 | 87.4° | 87.1° |
| C15 | C14 | O1 | 112.1° | 113.6° |
| C15 | C14 | C13 | 92.8° | 87.1° |
| C15 | C14 | H1 | 111.8° | 113.7° |
| C14 | C15 | H14 | 114.7° | 113.6° |
| C14 | C15 | H15 | 114.7° | 113.6° |
| C15 | C2 | C1 | 109.6° | 113.6° |
| C15 | C2 | C13 | 91.8° | 87.1° |
| C15 | C2 | N1 | 113.3° | 113.6° |
| C2 | C15 | H14 | 114.6° | 113.6° |
| C2 | C15 | H15 | 114.7° | 113.6° |
| C1 | C2 | C13 | 113.4° | 113.6° |
| C1 | C2 | N1 | 113.1° | 112.8° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| O1 | C14 | C13 | 111.7° | 113.6° |
| O1 | C14 | H1 | 114.6° | 112.9° |
| C14 | O1 | H13 | 109.5° | 114.0° |
| C14 | C13 | C2 | 88.0° | 87.1° |
| C13 | C14 | H1 | 111.9° | 113.6° |
| C14 | C13 | H11 | 114.5° | 113.6° |
| C14 | C13 | H12 | 114.6° | 113.7° |
| C13 | C2 | N1 | 113.9° | 113.7° |
| C2 | C13 | H11 | 114.6° | 113.6° |
| C2 | C13 | H12 | 114.6° | 113.7° |
| C2 | N1 | C3 | 126.7° | 120.0° |
| C2 | N1 | H5 | 105.0° | 120.0° |
| N1 | C3 | C6 | 121.7° | 120.8° |
| N1 | C3 | N2 | 121.3° | 120.8° |
| C3 | N1 | H5 | 105.0° | 119.9° |
| C9 | C8 | C7 | 121.9° | 119.9° |
| C8 | C9 | C10 | 119.9° | 120.2° |
| C8 | C9 | H8 | 120.0° | 119.9° |
| C9 | C8 | H7 | 119.1° | 120.1° |
| C8 | C7 | C6 | 139.3° | 133.7° |
| C8 | C7 | C12 | 114.2° | 120.0° |
| C7 | C8 | H7 | 119.0° | 120.1° |
| C9 | C10 | F1 | 119.2° | 119.8° |
| C9 | C10 | C11 | 121.8° | 120.5° |
| C10 | C9 | H8 | 120.0° | 119.9° |
| C6 | C3 | N2 | 117.0° | 118.4° |
| C3 | C6 | C7 | 140.7° | 134.6° |
| C3 | C6 | C5 | 115.0° | 118.8° |
| C3 | N2 | C4 | 121.2° | 120.9° |
| C6 | C7 | C12 | 106.6° | 106.2° |
| C7 | C6 | C5 | 104.2° | 106.6° |
| C7 | C12 | C11 | 125.7° | 119.3° |
| C7 | C12 | N4 | 106.1° | 108.3° |
| C6 | C5 | N4 | 108.0° | 108.4° |
| C6 | C5 | N3 | 127.4° | 118.5° |
| N2 | C4 | N3 | 126.6° | 122.7° |
| N2 | C4 | H6 | 116.7° | 118.7° |
| F1 | C10 | C11 | 119.0° | 119.7° |
| C10 | C11 | C12 | 116.5° | 120.1° |
| C10 | C11 | H9 | 121.8° | 120.0° |
| C11 | C12 | N4 | 128.1° | 132.4° |
| C12 | C11 | H9 | 121.8° | 120.0° |
| C12 | N4 | C5 | 115.1° | 110.4° |
| C12 | N4 | H10 | 122.5° | 124.8° |
| N4 | C5 | N3 | 124.6° | 133.1° |
| C5 | N4 | H10 | 122.5° | 124.8° |
| C5 | N3 | C4 | 112.8° | 120.8° |
| N3 | C4 | H6 | 116.7° | 118.7° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.4° | 109.4° |
| H3 | C1 | H4 | 109.4° | 109.4° |
| H11 | C13 | H12 | 109.4° | 112.8° |
| H14 | C15 | H15 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C2 | H14 | 116.0° | 114.6° |
| C14 | C15 | C2 | H15 | 116.0° | 114.6° |
| C14 | C15 | C2 | C1 | 114.9° | 140.0° |
| C15 | C14 | O1 | C13 | 102.6° | 97.5° |
| C15 | C14 | O1 | H1 | 128.9° | 131.3° |
| C15 | C14 | C13 | H1 | 114.9° | 114.6° |
| C14 | C15 | C2 | C13 | 0.8° | 25.5° |
| C14 | C15 | C2 | N1 | 117.8° | 89.2° |
| C15 | C14 | C13 | H11 | 115.4° | 140.0° |
| C15 | C14 | C13 | H12 | 117.0° | 89.2° |
| C14 | C15 | H14 | H15 | 130.5° | 131.3° |
| C15 | C14 | O1 | H13 | 180.0° | 82.5° |
| C15 | C2 | C1 | C13 | 101.0° | 97.5° |
| C15 | C2 | C1 | N1 | 127.4° | 131.2° |
| C2 | C15 | C14 | O1 | 115.5° | 89.1° |
| C15 | C2 | C13 | N1 | 116.5° | 114.6° |
| C15 | C2 | N1 | C3 | 121.2° | 178.5° |
| C2 | C15 | C14 | H1 | 114.1° | 140.0° |
| C15 | C2 | C1 | H2 | 180.0° | 60.0° |
| C15 | C2 | C1 | H3 | 60.0° | 180.0° |
| C15 | C2 | C1 | H4 | 60.0° | 60.0° |
| C15 | C2 | C13 | H11 | 115.4° | 140.0° |
| C15 | C2 | C13 | H12 | 117.0° | 89.2° |
| C2 | C15 | H14 | H15 | 130.5° | 131.2° |
| C15 | C2 | N1 | H5 | 116.5° | 1.5° |
| C1 | C2 | C13 | C14 | 111.6° | 140.0° |
| C1 | C2 | C13 | N1 | 131.2° | 130.9° |
| C1 | C2 | N1 | C3 | 113.3° | 50.4° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C1 | C2 | C13 | H11 | 132.3° | 105.5° |
| C1 | C2 | C13 | H12 | 4.6° | 25.4° |
| C1 | C2 | C15 | H14 | 1.1° | 25.4° |
| C1 | C2 | C15 | H15 | 129.1° | 105.4° |
| C1 | C2 | N1 | H5 | 9.0° | 129.7° |
| O1 | C14 | C13 | H1 | 130.0° | 130.8° |
| O1 | C14 | C13 | C2 | 115.9° | 89.1° |
| O1 | C14 | C13 | H11 | 0.2° | 25.4° |
| O1 | C14 | C13 | H12 | 127.9° | 156.3° |
| O1 | C14 | C15 | H14 | 128.5° | 156.4° |
| O1 | C14 | C15 | H15 | 0.5° | 25.4° |
| C14 | C13 | C2 | H11 | 116.2° | 114.5° |
| C14 | C13 | C2 | H12 | 116.2° | 114.6° |
| C14 | C13 | C2 | N1 | 117.3° | 89.1° |
| C14 | C13 | H11 | H12 | 130.2° | 131.2° |
| C13 | C14 | C15 | H14 | 116.8° | 89.1° |
| C13 | C14 | C15 | H15 | 115.3° | 139.9° |
| C13 | C14 | O1 | H13 | 77.4° | 180.0° |
| C13 | C2 | N1 | C3 | 18.0° | 80.9° |
| C2 | C13 | C14 | H1 | 114.1° | 140.1° |
| C13 | C2 | C1 | H2 | 79.0° | 157.5° |
| C13 | C2 | C1 | H3 | 41.0° | 82.5° |
| C13 | C2 | C1 | H4 | 161.0° | 37.5° |
| C2 | C13 | H11 | H12 | 130.2° | 131.3° |
| C13 | C2 | C15 | H14 | 116.8° | 89.1° |
| C13 | C2 | C15 | H15 | 115.3° | 140.0° |
| C13 | C2 | N1 | H5 | 140.3° | 99.1° |
| C2 | N1 | C3 | H5 | 122.3° | 180.0° |
| C2 | N1 | C3 | C6 | 141.9° | 180.0° |
| C2 | N1 | C3 | N2 | 38.6° | 0.1° |
| N1 | C2 | C1 | H2 | 52.5° | 71.2° |
| N1 | C2 | C1 | H3 | 172.6° | 48.8° |
| N1 | C2 | C1 | H4 | 67.5° | 168.8° |
| N1 | C2 | C13 | H11 | 1.1° | 25.4° |
| N1 | C2 | C13 | H12 | 126.5° | 156.3° |
| N1 | C2 | C15 | H14 | 126.2° | 156.2° |
| N1 | C2 | C15 | H15 | 1.7° | 25.3° |
| N1 | C3 | C6 | N2 | 179.5° | 179.9° |
| N1 | C3 | C6 | C7 | 0.3° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.7° | 180.0° |
| C9 | C8 | C7 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | F1 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C6 | C3 | 0.1° | 0.1° |
| C8 | C7 | C6 | C12 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | N4 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 179.2° | 180.0° |
| C9 | C10 | F1 | C11 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C10 | C9 | C8 | H7 | 179.2° | 180.0° |
| C3 | C6 | C7 | C5 | 179.8° | 179.9° |
| C3 | C6 | C7 | C12 | 179.9° | 180.0° |
| C6 | C3 | N2 | C4 | 0.7° | 0.0° |
| C3 | C6 | C5 | N4 | 179.9° | 180.0° |
| C3 | C6 | C5 | N3 | 0.2° | 0.0° |
| C6 | C3 | N1 | H5 | 95.8° | 0.0° |
| N2 | C3 | C6 | C7 | 179.8° | 179.9° |
| N2 | C3 | C6 | C5 | 0.3° | 0.0° |
| C3 | N2 | C4 | N3 | 0.6° | 0.0° |
| C3 | N2 | C4 | H6 | 179.4° | 180.0° |
| N2 | C3 | N1 | H5 | 83.7° | 179.9° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| C6 | C7 | C12 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.7° | 179.9° |
| C6 | C7 | C8 | H7 | 0.3° | 0.0° |
| C12 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | N4 | 179.8° | 179.9° |
| C7 | C12 | N4 | C5 | 0.1° | 0.0° |
| C7 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C7 | C8 | H7 | 179.6° | 180.0° |
| C7 | C12 | N4 | H10 | 179.9° | 180.0° |
| C6 | C5 | N4 | C12 | 0.1° | 0.0° |
| C6 | C5 | N4 | N3 | 179.7° | 180.0° |
| C6 | C5 | N3 | C4 | 0.4° | 0.0° |
| C6 | C5 | N4 | H10 | 179.9° | 180.0° |
| N2 | C4 | N3 | C5 | 0.0° | 0.0° |
| N2 | C4 | N3 | H6 | 180.0° | 180.0° |
| F1 | C10 | C11 | C12 | 179.9° | 180.0° |
| F1 | C10 | C9 | H8 | 0.6° | 0.0° |
| F1 | C10 | C11 | H9 | 0.1° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | N4 | 179.8° | 180.0° |
| C11 | C10 | C9 | H8 | 179.1° | 180.0° |
| C11 | C12 | N4 | C5 | 179.9° | 180.0° |
| C11 | C12 | N4 | H10 | 0.1° | 0.1° |
| C12 | N4 | C5 | H10 | 180.0° | 179.9° |
| C12 | N4 | C5 | N3 | 179.8° | 179.9° |
| N4 | C12 | C11 | H9 | 0.2° | 0.1° |
| N4 | C5 | N3 | C4 | 180.0° | 180.0° |
| C5 | N3 | C4 | H6 | 180.0° | 180.0° |
| N3 | C5 | N4 | H10 | 0.2° | 0.0° |
| H8 | C9 | C8 | H7 | 0.8° | 0.0° |
| H1 | C14 | C13 | H11 | 129.7° | 105.4° |
| H1 | C14 | C13 | H12 | 2.1° | 25.5° |
| H1 | C14 | C15 | H14 | 1.9° | 25.4° |
| H1 | C14 | C15 | H15 | 129.8° | 105.5° |
| H1 | C14 | O1 | H13 | 51.1° | 48.8° |
| H2 | C1 | H3 | H4 | 120.0° | 119.9° |
