A1BJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.55Å | |
| C8 | C5 | sing | 1.53Å | 1.58Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C9 | sing | 1.53Å | 1.58Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| C11 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | O1 | sing | 1.43Å | 1.43Å | |
| N3 | C2 | sing | 1.38Å | 1.44Å | |
| C2 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | C15 | doub | 1.41Å | 1.44Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.42Å | |
| C1 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 86.7° | 87.1° |
| C7 | C8 | C5 | 90.8° | 86.9° |
| C8 | C7 | H10 | 114.8° | 113.6° |
| C8 | C7 | H11 | 114.8° | 113.6° |
| C7 | C8 | H12 | 113.9° | 113.6° |
| C7 | C8 | H13 | 113.9° | 113.7° |
| C7 | C6 | C5 | 90.2° | 87.0° |
| C7 | C6 | H9 | 114.0° | 113.6° |
| C7 | C6 | H8 | 114.1° | 113.7° |
| C6 | C7 | H10 | 114.8° | 113.6° |
| C6 | C7 | H11 | 114.8° | 113.6° |
| C8 | C5 | C6 | 84.2° | 87.5° |
| C8 | C5 | C4 | 111.9° | 113.6° |
| C8 | C5 | C9 | 116.6° | 113.6° |
| C5 | C8 | H12 | 113.9° | 113.6° |
| C5 | C8 | H13 | 113.9° | 113.6° |
| C6 | C5 | C4 | 115.2° | 113.6° |
| C6 | C5 | C9 | 114.9° | 113.6° |
| C5 | C6 | H9 | 114.0° | 113.6° |
| C5 | C6 | H8 | 114.0° | 113.7° |
| C4 | C5 | C9 | 111.6° | 112.6° |
| C5 | C4 | C3 | 119.9° | 109.0° |
| C5 | C4 | H6 | 106.8° | 109.5° |
| C5 | C4 | H7 | 106.8° | 109.6° |
| C5 | C9 | C11 | 112.5° | 109.0° |
| C5 | C9 | C10 | 111.5° | 109.5° |
| C5 | C9 | H1 | 107.5° | 109.6° |
| C4 | C3 | N3 | 114.7° | 109.4° |
| C4 | C3 | H5 | 108.1° | 109.4° |
| C4 | C3 | H4 | 108.2° | 109.4° |
| C3 | C4 | H6 | 106.8° | 109.6° |
| C3 | C4 | H7 | 106.8° | 109.6° |
| C11 | C9 | C10 | 109.8° | 109.6° |
| C9 | C11 | N3 | 116.2° | 109.4° |
| C11 | C9 | H1 | 107.8° | 109.6° |
| C9 | C11 | H18 | 107.8° | 109.5° |
| C9 | C11 | H17 | 107.7° | 109.5° |
| C9 | C10 | O1 | 111.0° | 109.5° |
| C10 | C9 | H1 | 107.5° | 109.5° |
| C9 | C10 | H14 | 109.1° | 109.4° |
| C9 | C10 | H15 | 109.1° | 109.5° |
| C3 | N3 | C11 | 118.1° | 111.4° |
| C3 | N3 | C2 | 121.7° | 111.0° |
| N3 | C3 | H5 | 108.2° | 109.5° |
| N3 | C3 | H4 | 108.1° | 109.5° |
| C11 | N3 | C2 | 117.0° | 111.0° |
| N3 | C11 | H18 | 107.8° | 109.5° |
| N3 | C11 | H17 | 107.8° | 109.5° |
| O1 | C10 | H14 | 109.1° | 109.5° |
| O1 | C10 | H15 | 109.1° | 109.5° |
| C10 | O1 | H16 | 109.5° | 114.0° |
| N3 | C2 | N2 | 115.5° | 120.8° |
| N3 | C2 | C12 | 124.1° | 120.8° |
| N2 | C2 | C12 | 120.4° | 118.4° |
| C2 | N2 | C1 | 120.7° | 121.0° |
| C2 | C12 | C13 | 141.3° | 134.9° |
| C2 | C12 | C15 | 113.1° | 118.8° |
| C12 | C13 | C14 | 106.7° | 106.8° |
| C13 | C12 | C15 | 105.6° | 106.2° |
| C12 | C13 | H19 | 126.7° | 126.6° |
| C13 | C14 | N4 | 109.0° | 109.8° |
| C13 | C14 | H20 | 125.5° | 125.1° |
| C14 | C13 | H19 | 126.7° | 126.6° |
| N2 | C1 | N1 | 116.4° | 118.8° |
| N2 | C1 | N5 | 125.2° | 122.5° |
| C12 | C15 | N4 | 107.9° | 107.2° |
| C12 | C15 | N5 | 127.3° | 118.6° |
| C14 | N4 | C15 | 110.9° | 110.0° |
| N4 | C14 | H20 | 125.5° | 125.1° |
| C14 | N4 | H21 | 124.6° | 124.9° |
| N1 | C1 | N5 | 118.4° | 118.7° |
| C1 | N1 | H2 | 109.5° | 119.9° |
| C1 | N1 | H3 | 109.4° | 120.0° |
| C1 | N5 | C15 | 113.3° | 120.7° |
| N4 | C15 | N5 | 124.9° | 134.2° |
| C15 | N4 | H21 | 124.5° | 125.1° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H9 | C6 | H8 | 109.5° | 112.8° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H18 | C11 | H17 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 112.9° |
| H12 | C8 | H13 | 109.5° | 112.9° |
| H2 | N1 | H3 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H10 | 115.9° | 114.5° |
| C8 | C7 | C6 | H11 | 115.9° | 114.6° |
| C7 | C8 | C5 | H12 | 116.7° | 114.5° |
| C7 | C8 | C5 | H13 | 116.7° | 114.5° |
| C8 | C7 | C6 | C5 | 21.6° | 25.1° |
| C7 | C8 | C5 | C4 | 93.7° | 139.9° |
| C7 | C8 | C5 | C9 | 136.1° | 89.6° |
| C8 | C7 | C6 | H9 | 138.1° | 139.7° |
| C8 | C7 | C6 | H8 | 95.1° | 89.5° |
| C8 | C7 | H10 | H11 | 130.9° | 131.2° |
| C7 | C8 | H12 | H13 | 128.9° | 131.4° |
| C7 | C6 | C5 | H9 | 116.6° | 114.5° |
| C7 | C6 | C5 | H8 | 116.6° | 114.6° |
| C7 | C6 | C5 | C4 | 90.7° | 140.0° |
| C7 | C6 | C5 | C9 | 137.5° | 89.6° |
| C7 | C6 | H9 | H8 | 129.1° | 131.3° |
| C6 | C7 | H10 | H11 | 130.8° | 131.3° |
| C6 | C7 | C8 | H12 | 95.2° | 89.4° |
| C6 | C7 | C8 | H13 | 138.2° | 139.6° |
| C8 | C5 | C6 | C4 | 111.6° | 114.8° |
| C8 | C5 | C6 | C9 | 116.6° | 114.8° |
| C8 | C5 | C4 | C9 | 132.7° | 131.0° |
| C8 | C5 | C4 | C3 | 96.5° | 175.1° |
| C8 | C5 | C9 | C11 | 89.1° | 175.1° |
| C8 | C5 | C9 | C10 | 147.0° | 55.3° |
| C8 | C5 | C6 | H9 | 137.5° | 139.7° |
| C8 | C5 | C6 | H8 | 95.7° | 89.4° |
| C8 | C5 | C9 | H1 | 29.3° | 64.9° |
| C8 | C5 | C4 | H6 | 25.0° | 55.2° |
| C8 | C5 | C4 | H7 | 142.0° | 64.9° |
| C5 | C8 | C7 | H10 | 94.4° | 89.4° |
| C5 | C8 | C7 | H11 | 137.3° | 139.7° |
| C5 | C8 | H12 | H13 | 128.9° | 131.3° |
| C6 | C5 | C4 | C9 | 133.3° | 130.9° |
| C6 | C5 | C4 | C3 | 169.5° | 77.1° |
| C6 | C5 | C9 | C11 | 174.7° | 77.1° |
| C6 | C5 | C9 | C10 | 50.8° | 42.8° |
| C5 | C6 | H9 | H8 | 129.1° | 131.3° |
| C6 | C5 | C9 | H1 | 66.8° | 163.0° |
| C6 | C5 | C4 | H6 | 69.0° | 42.8° |
| C6 | C5 | C4 | H7 | 48.0° | 162.9° |
| C5 | C6 | C7 | H10 | 94.4° | 89.4° |
| C5 | C6 | C7 | H11 | 137.5° | 139.7° |
| C6 | C5 | C8 | H12 | 95.5° | 89.3° |
| C6 | C5 | C8 | H13 | 137.9° | 139.7° |
| C5 | C4 | C3 | H6 | 121.4° | 119.9° |
| C5 | C4 | C3 | H7 | 121.5° | 120.0° |
| C4 | C5 | C9 | C11 | 41.2° | 53.9° |
| C4 | C5 | C9 | C10 | 82.7° | 173.7° |
| C5 | C4 | C3 | N3 | 33.6° | 56.9° |
| C5 | C4 | C3 | H5 | 87.1° | 176.9° |
| C5 | C4 | C3 | H4 | 154.4° | 63.1° |
| C4 | C5 | C6 | H9 | 25.9° | 105.5° |
| C4 | C5 | C6 | H8 | 152.7° | 25.3° |
| C4 | C5 | C9 | H1 | 159.6° | 66.1° |
| C5 | C4 | H6 | H7 | 115.3° | 120.2° |
| C4 | C5 | C8 | H12 | 149.6° | 25.4° |
| C4 | C5 | C8 | H13 | 23.0° | 105.6° |
| C9 | C5 | C4 | C3 | 36.2° | 53.9° |
| C5 | C9 | C11 | C10 | 124.8° | 119.8° |
| C5 | C9 | C11 | H1 | 118.3° | 119.9° |
| C5 | C9 | C10 | H1 | 117.6° | 120.2° |
| C5 | C9 | C11 | N3 | 47.7° | 56.9° |
| C5 | C9 | C10 | O1 | 163.9° | 179.5° |
| C9 | C5 | C6 | H9 | 105.9° | 25.0° |
| C9 | C5 | C6 | H8 | 20.9° | 155.8° |
| C5 | C9 | C10 | H14 | 43.7° | 59.5° |
| C5 | C9 | C10 | H15 | 75.9° | 60.5° |
| C5 | C9 | C11 | H18 | 168.7° | 63.1° |
| C5 | C9 | C11 | H17 | 73.3° | 176.9° |
| C9 | C5 | C4 | H6 | 157.6° | 173.8° |
| C9 | C5 | C4 | H7 | 85.3° | 66.1° |
| C9 | C5 | C8 | H12 | 19.5° | 155.9° |
| C9 | C5 | C8 | H13 | 107.1° | 25.0° |
| C4 | C3 | N3 | H5 | 120.7° | 120.0° |
| C4 | C3 | N3 | H4 | 120.7° | 120.0° |
| C4 | C3 | N3 | C11 | 37.6° | 63.5° |
| C4 | C3 | N3 | C2 | 121.4° | 172.2° |
| C4 | C3 | H5 | H4 | 117.6° | 120.0° |
| C3 | C4 | H6 | H7 | 115.3° | 120.2° |
| C11 | C9 | C10 | H1 | 117.0° | 120.2° |
| C9 | C11 | N3 | C3 | 46.4° | 63.5° |
| C9 | C11 | N3 | H18 | 121.0° | 120.0° |
| C9 | C11 | N3 | H17 | 121.0° | 120.0° |
| C11 | C9 | C10 | O1 | 38.5° | 60.0° |
| C9 | C11 | N3 | C2 | 113.5° | 172.2° |
| C11 | C9 | C10 | H14 | 81.7° | 60.0° |
| C11 | C9 | C10 | H15 | 158.8° | 180.0° |
| C9 | C11 | H18 | H17 | 116.9° | 120.0° |
| C10 | C9 | C11 | N3 | 77.1° | 176.8° |
| C9 | C10 | O1 | H14 | 120.2° | 120.0° |
| C9 | C10 | O1 | H15 | 120.2° | 120.0° |
| C9 | C10 | H14 | H15 | 119.3° | 120.0° |
| C10 | C9 | C11 | H18 | 43.9° | 56.8° |
| C10 | C9 | C11 | H17 | 161.9° | 63.2° |
| C9 | C10 | O1 | H16 | 180.0° | 180.0° |
| C3 | N3 | C11 | C2 | 160.0° | 124.3° |
| C3 | N3 | C2 | N2 | 151.8° | 123.9° |
| C3 | N3 | C2 | C12 | 28.2° | 56.0° |
| N3 | C3 | H5 | H4 | 117.6° | 120.1° |
| C3 | N3 | C11 | H18 | 167.4° | 56.5° |
| C3 | N3 | C11 | H17 | 74.5° | 176.5° |
| N3 | C3 | C4 | H6 | 155.1° | 176.8° |
| N3 | C3 | C4 | H7 | 87.9° | 63.1° |
| C11 | N3 | C2 | N2 | 7.5° | 0.6° |
| C11 | N3 | C2 | C12 | 172.6° | 179.4° |
| C11 | N3 | C3 | H5 | 83.2° | 176.5° |
| C11 | N3 | C3 | H4 | 158.3° | 56.5° |
| N3 | C11 | C9 | H1 | 166.0° | 63.0° |
| N3 | C11 | H18 | H17 | 117.0° | 120.0° |
| O1 | C10 | C9 | H1 | 78.4° | 60.3° |
| O1 | C10 | H14 | H15 | 119.3° | 120.1° |
| N3 | C2 | N2 | C12 | 179.9° | 180.0° |
| N3 | C2 | C12 | C13 | 1.6° | 0.0° |
| N3 | C2 | N2 | C1 | 179.8° | 180.0° |
| N3 | C2 | C12 | C15 | 180.0° | 180.0° |
| C2 | N3 | C3 | H5 | 117.8° | 52.3° |
| C2 | N3 | C3 | H4 | 0.7° | 67.8° |
| C2 | N3 | C11 | H18 | 7.4° | 67.8° |
| C2 | N3 | C11 | H17 | 125.5° | 52.2° |
| N2 | C2 | C12 | C13 | 178.4° | 179.9° |
| N2 | C2 | C12 | C15 | 0.0° | 0.1° |
| C2 | N2 | C1 | N1 | 179.6° | 180.0° |
| C2 | N2 | C1 | N5 | 0.4° | 0.0° |
| C2 | C12 | C13 | C15 | 178.5° | 180.0° |
| C2 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | C2 | N2 | C1 | 0.1° | 0.1° |
| C2 | C12 | C15 | N4 | 179.3° | 180.0° |
| C2 | C12 | C15 | N5 | 0.7° | 0.1° |
| C2 | C12 | C13 | H19 | 0.6° | 0.1° |
| C12 | C13 | C14 | H19 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 1.1° | 0.0° |
| C13 | C12 | C15 | N4 | 0.4° | 0.0° |
| C13 | C12 | C15 | N5 | 179.7° | 179.9° |
| C12 | C13 | C14 | H20 | 178.9° | 179.9° |
| C14 | C13 | C12 | C15 | 0.9° | 0.0° |
| C13 | C14 | N4 | H20 | 180.0° | 179.9° |
| C13 | C14 | N4 | C15 | 0.9° | 0.0° |
| C13 | C14 | N4 | H21 | 179.1° | 180.0° |
| N2 | C1 | N1 | N5 | 179.2° | 180.0° |
| N2 | C1 | N5 | C15 | 1.0° | 0.0° |
| N2 | C1 | N1 | H2 | 0.0° | 0.0° |
| N2 | C1 | N1 | H3 | 120.0° | 180.0° |
| C12 | C15 | N4 | C14 | 0.3° | 0.0° |
| C12 | C15 | N5 | C1 | 1.1° | 0.0° |
| C12 | C15 | N4 | N5 | 180.0° | 179.9° |
| C15 | C12 | C13 | H19 | 179.1° | 179.9° |
| C12 | C15 | N4 | H21 | 179.7° | 180.0° |
| C14 | N4 | C15 | H21 | 180.0° | 180.0° |
| C14 | N4 | C15 | N5 | 179.6° | 179.9° |
| N4 | C14 | C13 | H19 | 178.9° | 179.9° |
| N1 | C1 | N5 | C15 | 179.9° | 180.0° |
| C1 | N1 | H2 | H3 | 120.0° | 180.0° |
| C1 | N5 | C15 | N4 | 178.9° | 179.9° |
| N5 | C1 | N1 | H2 | 179.2° | 180.0° |
| N5 | C1 | N1 | H3 | 60.8° | 0.0° |
| C15 | N4 | C14 | H20 | 179.1° | 179.9° |
| N5 | C15 | N4 | H21 | 0.4° | 0.1° |
| H5 | C3 | C4 | H6 | 34.3° | 63.2° |
| H5 | C3 | C4 | H7 | 151.4° | 56.9° |
| H4 | C3 | C4 | H6 | 84.2° | 56.8° |
| H4 | C3 | C4 | H7 | 32.9° | 176.9° |
| H9 | C6 | C7 | H10 | 22.2° | 25.1° |
| H9 | C6 | C7 | H11 | 105.9° | 105.8° |
| H8 | C6 | C7 | H10 | 149.0° | 156.0° |
| H8 | C6 | C7 | H11 | 20.9° | 25.1° |
| H1 | C9 | C10 | H14 | 161.4° | 179.7° |
| H1 | C9 | C10 | H15 | 41.8° | 59.8° |
| H1 | C9 | C11 | H18 | 73.0° | 177.0° |
| H1 | C9 | C11 | H17 | 45.0° | 57.0° |
| H20 | C14 | C13 | H19 | 1.1° | 0.0° |
| H20 | C14 | N4 | H21 | 0.9° | 0.1° |
| H14 | C10 | O1 | H16 | 59.8° | 60.1° |
| H15 | C10 | O1 | H16 | 59.8° | 60.0° |
| H10 | C7 | C8 | H12 | 148.8° | 156.1° |
| H10 | C7 | C8 | H13 | 22.3° | 25.1° |
| H11 | C7 | C8 | H12 | 20.6° | 25.2° |
| H11 | C7 | C8 | H13 | 106.0° | 105.8° |
