A1BJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C8 | sing | 1.55Å | 1.59Å | |
| C11 | C10 | sing | 1.55Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.59Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.34Å | 1.43Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C6 | sing | 1.38Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C6 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C5 | sing | 1.46Å | 1.45Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.41Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.37Å | 1.43Å | Aromatic |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 110.2° | 110.9° |
| C13 | C11 | C8 | 110.4° | 110.9° |
| C13 | C11 | C10 | 109.7° | 111.3° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.5° | 109.5° |
| C12 | C11 | C8 | 113.2° | 111.0° |
| C12 | C11 | C10 | 110.9° | 110.7° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C8 | C11 | C10 | 102.0° | 101.7° |
| C11 | C8 | C7 | 113.2° | 110.2° |
| C11 | C8 | N2 | 104.9° | 105.4° |
| C11 | C8 | H1 | 108.9° | 110.3° |
| C11 | C10 | C9 | 105.3° | 104.2° |
| C11 | C10 | H13 | 110.5° | 110.5° |
| C11 | C10 | H12 | 110.5° | 110.6° |
| C7 | C8 | N2 | 110.4° | 110.3° |
| C8 | C7 | N1 | 114.7° | 109.5° |
| C8 | C7 | H9 | 108.1° | 109.5° |
| C8 | C7 | H10 | 108.1° | 109.5° |
| C7 | C8 | H1 | 108.9° | 110.2° |
| C8 | N2 | C9 | 111.0° | 111.3° |
| C8 | N2 | H11 | 124.5° | 124.3° |
| N2 | C8 | H1 | 110.6° | 110.3° |
| C10 | C9 | N2 | 108.3° | 110.1° |
| C10 | C9 | O1 | 125.9° | 124.9° |
| C9 | C10 | H13 | 110.5° | 110.5° |
| C9 | C10 | H12 | 110.5° | 110.5° |
| C7 | N1 | C6 | 126.6° | 120.0° |
| N1 | C7 | H9 | 108.1° | 109.4° |
| N1 | C7 | H10 | 108.1° | 109.4° |
| C7 | N1 | H8 | 105.0° | 120.0° |
| N2 | C9 | O1 | 125.8° | 125.0° |
| C9 | N2 | H11 | 124.5° | 124.4° |
| N1 | C6 | N3 | 117.7° | 120.8° |
| N1 | C6 | C5 | 119.7° | 120.8° |
| C6 | N1 | H8 | 105.1° | 120.0° |
| C4 | C3 | C5 | 128.7° | 126.6° |
| C4 | C3 | C2 | 122.8° | 126.6° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| N3 | C6 | C5 | 122.6° | 118.4° |
| C6 | N3 | C14 | 116.6° | 121.0° |
| C6 | C5 | C3 | 143.7° | 135.1° |
| C6 | C5 | C15 | 111.2° | 118.6° |
| C5 | C3 | C2 | 108.4° | 106.8° |
| C3 | C5 | C15 | 105.1° | 106.2° |
| C3 | C2 | C1 | 137.2° | 125.1° |
| C3 | C2 | N5 | 109.5° | 109.8° |
| N3 | C14 | N4 | 127.9° | 122.7° |
| N3 | C14 | H20 | 116.0° | 118.6° |
| C5 | C15 | N4 | 129.5° | 118.6° |
| C5 | C15 | N5 | 110.5° | 107.2° |
| C1 | C2 | N5 | 113.3° | 125.1° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | N5 | C15 | 106.5° | 110.0° |
| C2 | N5 | H21 | 126.7° | 124.9° |
| C14 | N4 | C15 | 112.1° | 120.7° |
| N4 | C14 | H20 | 116.0° | 118.7° |
| N4 | C15 | N5 | 120.0° | 134.3° |
| C15 | N5 | H21 | 126.8° | 125.0° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.4° |
| H14 | C12 | H16 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H13 | C10 | H12 | 109.5° | 110.4° |
| H18 | C13 | H19 | 109.4° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H19 | C13 | H17 | 109.5° | 109.4° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H5 | C4 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | C8 | 124.2° | 123.8° |
| C13 | C11 | C12 | C10 | 121.7° | 124.1° |
| C13 | C11 | C8 | C10 | 116.6° | 118.5° |
| C13 | C11 | C8 | C7 | 150.8° | 148.3° |
| C13 | C11 | C8 | N2 | 88.9° | 92.7° |
| C13 | C11 | C10 | C9 | 89.8° | 93.2° |
| C13 | C11 | C12 | H15 | 180.0° | 63.8° |
| C13 | C11 | C12 | H14 | 60.0° | 56.3° |
| C13 | C11 | C12 | H16 | 60.0° | 176.2° |
| C13 | C11 | C10 | H13 | 150.8° | 25.5° |
| C13 | C11 | C10 | H12 | 29.5° | 148.1° |
| C11 | C13 | H18 | H19 | 120.0° | 120.1° |
| C11 | C13 | H18 | H17 | 120.0° | 120.0° |
| C11 | C13 | H19 | H17 | 120.0° | 120.0° |
| C13 | C11 | C8 | H1 | 29.6° | 26.3° |
| C12 | C11 | C8 | C10 | 119.3° | 117.8° |
| C12 | C11 | C8 | C7 | 26.7° | 24.6° |
| C12 | C11 | C8 | N2 | 147.0° | 143.6° |
| C12 | C11 | C10 | C9 | 148.2° | 143.0° |
| C11 | C12 | H15 | H14 | 120.0° | 120.1° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H14 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H13 | 28.8° | 98.3° |
| C12 | C11 | C10 | H12 | 92.5° | 24.3° |
| C12 | C11 | C13 | H18 | 180.0° | 60.7° |
| C12 | C11 | C13 | H19 | 60.0° | 179.3° |
| C12 | C11 | C13 | H17 | 60.0° | 59.4° |
| C12 | C11 | C8 | H1 | 94.5° | 97.4° |
| C11 | C8 | C7 | N2 | 117.2° | 116.0° |
| C11 | C8 | C7 | H1 | 121.2° | 122.0° |
| C11 | C8 | N2 | H1 | 117.3° | 119.0° |
| C8 | C11 | C10 | C9 | 27.3° | 25.0° |
| C11 | C8 | C7 | N1 | 58.8° | 175.0° |
| C11 | C8 | N2 | C9 | 18.2° | 17.4° |
| C11 | C8 | N2 | H11 | 161.9° | 162.9° |
| C8 | C11 | C12 | H15 | 55.8° | 59.9° |
| C8 | C11 | C12 | H14 | 64.3° | 180.0° |
| C8 | C11 | C12 | H16 | 175.8° | 60.0° |
| C8 | C11 | C10 | H13 | 92.1° | 143.7° |
| C8 | C11 | C10 | H12 | 146.6° | 93.7° |
| C8 | C11 | C13 | H18 | 54.2° | 63.1° |
| C8 | C11 | C13 | H19 | 174.2° | 56.9° |
| C8 | C11 | C13 | H17 | 65.8° | 176.9° |
| C11 | C8 | C7 | H9 | 179.6° | 65.0° |
| C11 | C8 | C7 | H10 | 61.9° | 55.0° |
| C10 | C11 | C8 | C7 | 92.6° | 93.2° |
| C10 | C11 | C8 | N2 | 27.7° | 25.7° |
| C11 | C10 | C9 | H13 | 119.3° | 118.7° |
| C11 | C10 | C9 | H12 | 119.3° | 118.8° |
| C11 | C10 | C9 | N2 | 17.8° | 16.2° |
| C11 | C10 | C9 | O1 | 162.1° | 163.8° |
| C10 | C11 | C12 | H15 | 58.2° | 172.1° |
| C10 | C11 | C12 | H14 | 178.3° | 67.8° |
| C10 | C11 | C12 | H16 | 61.7° | 52.1° |
| C11 | C10 | H13 | H12 | 121.9° | 122.7° |
| C10 | C11 | C13 | H18 | 57.5° | 175.6° |
| C10 | C11 | C13 | H19 | 62.4° | 55.5° |
| C10 | C11 | C13 | H17 | 177.5° | 64.4° |
| C10 | C11 | C8 | H1 | 146.2° | 144.8° |
| C7 | C8 | N2 | H1 | 120.5° | 122.0° |
| C8 | C7 | N1 | H9 | 120.8° | 120.0° |
| C8 | C7 | N1 | H10 | 120.8° | 120.1° |
| C7 | C8 | N2 | C9 | 104.0° | 101.6° |
| C8 | C7 | N1 | C6 | 104.0° | 180.0° |
| C7 | C8 | N2 | H11 | 75.9° | 78.1° |
| C8 | C7 | H9 | H10 | 117.6° | 120.0° |
| C8 | C7 | N1 | H8 | 133.8° | 0.0° |
| C8 | N2 | C9 | C10 | 0.6° | 0.7° |
| N2 | C8 | C7 | N1 | 58.4° | 59.1° |
| C8 | N2 | C9 | H11 | 180.0° | 179.7° |
| C8 | N2 | C9 | O1 | 179.5° | 179.3° |
| N2 | C8 | C7 | H9 | 62.4° | 179.0° |
| N2 | C8 | C7 | H10 | 179.2° | 61.0° |
| C10 | C9 | N2 | O1 | 179.9° | 180.0° |
| C10 | C9 | N2 | H11 | 179.4° | 179.6° |
| C9 | C10 | H13 | H12 | 122.0° | 122.5° |
| C7 | N1 | C6 | H8 | 122.3° | 180.0° |
| C7 | N1 | C6 | N3 | 18.6° | 0.1° |
| C7 | N1 | C6 | C5 | 160.9° | 180.0° |
| N1 | C7 | H9 | H10 | 117.6° | 119.9° |
| N1 | C7 | C8 | H1 | 179.9° | 63.0° |
| N2 | C9 | C10 | H13 | 101.6° | 135.0° |
| N2 | C9 | C10 | H12 | 137.1° | 102.5° |
| C9 | N2 | C8 | H1 | 135.5° | 136.4° |
| O1 | C9 | N2 | H11 | 0.5° | 0.4° |
| O1 | C9 | C10 | H13 | 78.5° | 45.0° |
| O1 | C9 | C10 | H12 | 42.8° | 77.5° |
| N1 | C6 | N3 | C5 | 179.5° | 180.0° |
| N1 | C6 | C5 | C3 | 0.1° | 0.1° |
| N1 | C6 | N3 | C14 | 179.7° | 180.0° |
| N1 | C6 | C5 | C15 | 179.9° | 180.0° |
| C6 | N1 | C7 | H9 | 16.8° | 60.0° |
| C6 | N1 | C7 | H10 | 135.3° | 59.9° |
| C4 | C3 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C5 | C2 | 179.9° | 179.8° |
| C4 | C3 | C5 | C15 | 179.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C4 | C3 | C2 | N5 | 179.8° | 179.8° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H5 | H7 | 120.0° | 120.0° |
| N3 | C6 | C5 | C3 | 179.6° | 180.0° |
| N3 | C6 | C5 | C15 | 0.4° | 0.1° |
| C6 | N3 | C14 | N4 | 1.0° | 0.0° |
| C6 | N3 | C14 | H20 | 179.0° | 180.0° |
| N3 | C6 | N1 | H8 | 140.9° | 180.0° |
| C6 | C5 | C3 | C15 | 180.0° | 179.9° |
| C6 | C5 | C3 | C2 | 179.9° | 180.0° |
| C5 | C6 | N3 | C14 | 0.8° | 0.1° |
| C6 | C5 | C15 | N4 | 0.2° | 0.1° |
| C6 | C5 | C15 | N5 | 180.0° | 180.0° |
| C5 | C6 | N1 | H8 | 38.7° | 0.0° |
| C5 | C3 | C2 | C1 | 179.5° | 180.0° |
| C5 | C3 | C2 | N5 | 0.1° | 0.0° |
| C3 | C5 | C15 | N4 | 179.8° | 180.0° |
| C3 | C5 | C15 | N5 | 0.1° | 0.0° |
| C5 | C3 | C4 | H6 | 89.9° | 90.0° |
| C5 | C3 | C4 | H5 | 150.1° | 150.0° |
| C5 | C3 | C4 | H7 | 30.0° | 30.0° |
| C2 | C3 | C5 | C15 | 0.1° | 0.0° |
| C3 | C2 | C1 | N5 | 179.4° | 180.0° |
| C3 | C2 | N5 | C15 | 0.1° | 0.0° |
| C3 | C2 | C1 | H2 | 89.6° | 90.0° |
| C3 | C2 | C1 | H3 | 150.4° | 150.0° |
| C3 | C2 | C1 | H4 | 30.5° | 30.0° |
| C2 | C3 | C4 | H6 | 90.0° | 90.3° |
| C2 | C3 | C4 | H5 | 30.1° | 29.7° |
| C2 | C3 | C4 | H7 | 150.1° | 149.7° |
| C3 | C2 | N5 | H21 | 179.9° | 180.0° |
| N3 | C14 | N4 | H20 | 180.0° | 180.0° |
| N3 | C14 | N4 | C15 | 0.8° | 0.0° |
| C5 | C15 | N5 | C2 | 0.0° | 0.0° |
| C5 | C15 | N4 | C14 | 0.4° | 0.1° |
| C5 | C15 | N4 | N5 | 179.7° | 179.9° |
| C5 | C15 | N5 | H21 | 180.0° | 179.9° |
| C1 | C2 | N5 | C15 | 179.6° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | N5 | H21 | 0.4° | 0.0° |
| C2 | N5 | C15 | N4 | 179.7° | 180.0° |
| C2 | N5 | C15 | H21 | 180.0° | 180.0° |
| N5 | C2 | C1 | H2 | 89.8° | 90.0° |
| N5 | C2 | C1 | H3 | 30.2° | 30.0° |
| N5 | C2 | C1 | H4 | 150.1° | 150.0° |
| C14 | N4 | C15 | N5 | 179.9° | 180.0° |
| C15 | N4 | C14 | H20 | 179.2° | 180.0° |
| N4 | C15 | N5 | H21 | 0.2° | 0.0° |
| H11 | N2 | C8 | H1 | 44.6° | 43.9° |
| H15 | C12 | H14 | H16 | 120.0° | 119.9° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H18 | C13 | H19 | H17 | 120.0° | 120.0° |
| H6 | C4 | H5 | H7 | 120.0° | 120.0° |
| H9 | C7 | C8 | H1 | 59.1° | 57.0° |
| H9 | C7 | N1 | H8 | 105.5° | 120.0° |
| H10 | C7 | C8 | H1 | 59.3° | 177.0° |
| H10 | C7 | N1 | H8 | 13.0° | 120.0° |
