A1BJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C9 | O1 | sing | 1.43Å | 1.40Å | |
| C8 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C7 | sing | 1.38Å | 1.37Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C7 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C14 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 107.4° | 109.4° |
| C13 | C11 | C9 | 115.9° | 109.5° |
| C13 | C11 | H16 | 108.0° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| C11 | C13 | H20 | 109.4° | 109.5° |
| C10 | C9 | C11 | 109.2° | 109.5° |
| C10 | C9 | C8 | 108.1° | 109.5° |
| C10 | C9 | O1 | 111.0° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C12 | C11 | C9 | 109.8° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C12 | C11 | H16 | 107.8° | 109.5° |
| C11 | C9 | C8 | 111.6° | 109.5° |
| C11 | C9 | O1 | 109.5° | 109.4° |
| C9 | C11 | H16 | 107.5° | 109.5° |
| C8 | C9 | O1 | 107.3° | 109.5° |
| C9 | C8 | N4 | 116.5° | 109.5° |
| C9 | C8 | H11 | 107.7° | 109.5° |
| C9 | C8 | H10 | 107.7° | 109.5° |
| C9 | O1 | H15 | 109.5° | 114.1° |
| C8 | N4 | C7 | 124.5° | 120.0° |
| N4 | C8 | H11 | 107.7° | 109.5° |
| N4 | C8 | H10 | 107.7° | 109.5° |
| C8 | N4 | H9 | 105.6° | 120.0° |
| N4 | C7 | N3 | 118.0° | 120.8° |
| N4 | C7 | C14 | 121.1° | 120.8° |
| C7 | N4 | H9 | 105.6° | 120.0° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | C14 | 128.8° | 126.6° |
| C2 | C3 | C4 | 124.3° | 126.6° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| N3 | C7 | C14 | 120.8° | 118.4° |
| C7 | N3 | C6 | 117.3° | 121.0° |
| C7 | C14 | C3 | 139.1° | 135.1° |
| C7 | C14 | C5 | 114.2° | 118.7° |
| C14 | C3 | C4 | 106.9° | 106.8° |
| C3 | C14 | C5 | 106.7° | 106.2° |
| C3 | C4 | N1 | 109.2° | 109.8° |
| C3 | C4 | H6 | 125.4° | 125.1° |
| N3 | C6 | N2 | 127.7° | 122.7° |
| N3 | C6 | H8 | 116.2° | 118.6° |
| C14 | C5 | N1 | 108.8° | 107.2° |
| C14 | C5 | N2 | 126.4° | 118.5° |
| C4 | N1 | C5 | 108.4° | 110.0° |
| N1 | C4 | H6 | 125.4° | 125.1° |
| C4 | N1 | H7 | 125.8° | 125.0° |
| C6 | N2 | C5 | 113.7° | 120.8° |
| N2 | C6 | H8 | 116.2° | 118.7° |
| N1 | C5 | N2 | 124.8° | 134.3° |
| C5 | N1 | H7 | 125.8° | 124.9° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.4° | 109.5° |
| H14 | C10 | H12 | 109.4° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| H21 | C13 | H20 | 109.5° | 109.5° |
| H22 | C13 | H20 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C9 | C10 | 58.3° | 60.0° |
| C13 | C11 | C12 | C9 | 126.9° | 120.0° |
| C13 | C11 | C12 | H16 | 116.2° | 120.0° |
| C13 | C11 | C9 | H16 | 121.0° | 120.0° |
| C13 | C11 | C9 | C8 | 61.2° | 180.0° |
| C13 | C11 | C9 | O1 | 179.9° | 60.0° |
| C13 | C11 | C12 | H17 | 180.0° | 180.0° |
| C13 | C11 | C12 | H18 | 60.0° | 60.0° |
| C13 | C11 | C12 | H19 | 60.0° | 60.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H20 | 120.0° | 120.0° |
| C11 | C13 | H22 | H20 | 120.0° | 120.0° |
| C10 | C9 | C11 | C12 | 63.6° | 60.0° |
| C10 | C9 | C11 | C8 | 119.5° | 120.0° |
| C10 | C9 | C11 | O1 | 121.8° | 120.0° |
| C10 | C9 | C8 | O1 | 119.8° | 120.1° |
| C10 | C9 | C8 | N4 | 164.5° | 55.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H12 | 120.0° | 120.0° |
| C9 | C10 | H14 | H12 | 120.0° | 120.0° |
| C10 | C9 | C11 | H16 | 179.3° | 180.0° |
| C10 | C9 | C8 | H11 | 74.5° | 65.0° |
| C10 | C9 | C8 | H10 | 43.5° | 175.0° |
| C10 | C9 | O1 | H15 | 180.0° | 180.0° |
| C12 | C11 | C9 | H16 | 117.1° | 120.0° |
| C12 | C11 | C9 | C8 | 176.9° | 60.0° |
| C12 | C11 | C9 | O1 | 58.2° | 180.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C13 | H21 | 180.0° | 60.0° |
| C12 | C11 | C13 | H22 | 60.0° | 180.0° |
| C12 | C11 | C13 | H20 | 60.0° | 60.0° |
| C11 | C9 | C8 | O1 | 120.0° | 119.9° |
| C11 | C9 | C8 | N4 | 44.3° | 175.0° |
| C9 | C11 | C12 | H17 | 53.1° | 60.0° |
| C9 | C11 | C12 | H18 | 173.1° | 60.0° |
| C9 | C11 | C12 | H19 | 66.9° | 180.0° |
| C11 | C9 | C10 | H13 | 180.0° | 180.0° |
| C11 | C9 | C10 | H14 | 60.0° | 60.0° |
| C11 | C9 | C10 | H12 | 60.0° | 60.0° |
| C9 | C11 | C13 | H21 | 56.8° | 60.0° |
| C9 | C11 | C13 | H22 | 63.2° | 60.0° |
| C9 | C11 | C13 | H20 | 176.8° | 180.0° |
| C11 | C9 | C8 | H11 | 165.3° | 55.0° |
| C11 | C9 | C8 | H10 | 76.7° | 65.0° |
| C11 | C9 | O1 | H15 | 59.3° | 60.0° |
| C9 | C8 | N4 | H11 | 121.0° | 120.0° |
| C9 | C8 | N4 | H10 | 121.0° | 120.0° |
| C9 | C8 | N4 | C7 | 77.9° | 180.0° |
| C8 | C9 | C10 | H13 | 58.4° | 60.0° |
| C8 | C9 | C10 | H14 | 178.4° | 180.0° |
| C8 | C9 | C10 | H12 | 61.6° | 60.0° |
| C8 | C9 | C11 | H16 | 59.8° | 60.0° |
| C9 | C8 | H11 | H10 | 116.8° | 120.0° |
| C9 | C8 | N4 | H9 | 160.1° | 0.0° |
| C8 | C9 | O1 | H15 | 62.0° | 59.9° |
| O1 | C9 | C8 | N4 | 75.7° | 65.0° |
| O1 | C9 | C10 | H13 | 59.1° | 60.0° |
| O1 | C9 | C10 | H14 | 60.9° | 60.0° |
| O1 | C9 | C10 | H12 | 179.1° | 180.0° |
| O1 | C9 | C11 | H16 | 58.9° | 60.0° |
| O1 | C9 | C8 | H11 | 45.3° | 174.9° |
| O1 | C9 | C8 | H10 | 163.3° | 55.0° |
| C8 | N4 | C7 | H9 | 122.0° | 179.9° |
| C8 | N4 | C7 | N3 | 5.0° | 0.1° |
| C8 | N4 | C7 | C14 | 173.6° | 180.0° |
| N4 | C8 | H11 | H10 | 116.8° | 120.0° |
| N4 | C7 | N3 | C14 | 178.6° | 179.9° |
| N4 | C7 | C14 | C3 | 0.2° | 0.1° |
| N4 | C7 | N3 | C6 | 179.5° | 179.9° |
| N4 | C7 | C14 | C5 | 179.5° | 179.9° |
| C7 | N4 | C8 | H11 | 43.2° | 59.9° |
| C7 | N4 | C8 | H10 | 161.1° | 60.0° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | C14 | 177.3° | 85.0° |
| C1 | C2 | C3 | C4 | 0.2° | 95.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C14 | C7 | 1.7° | 0.0° |
| C2 | C3 | C14 | C4 | 177.8° | 180.0° |
| C2 | C3 | C14 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | N1 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 59.9° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C4 | H6 | 0.7° | 0.0° |
| N3 | C7 | C14 | C3 | 178.8° | 180.0° |
| N3 | C7 | C14 | C5 | 0.9° | 0.0° |
| C7 | N3 | C6 | N2 | 0.1° | 0.0° |
| C7 | N3 | C6 | H8 | 179.9° | 179.9° |
| N3 | C7 | N4 | H9 | 127.0° | 180.0° |
| C7 | C14 | C3 | C5 | 179.7° | 180.0° |
| C7 | C14 | C3 | C4 | 179.5° | 180.0° |
| C14 | C7 | N3 | C6 | 0.9° | 0.0° |
| C7 | C14 | C5 | N1 | 179.7° | 180.0° |
| C7 | C14 | C5 | N2 | 0.2° | 0.0° |
| C14 | C7 | N4 | H9 | 51.6° | 0.1° |
| C14 | C3 | C4 | N1 | 1.3° | 0.1° |
| C3 | C14 | C5 | N1 | 0.1° | 0.0° |
| C3 | C14 | C5 | N2 | 179.6° | 180.0° |
| C14 | C3 | C2 | H4 | 56.7° | 155.0° |
| C14 | C3 | C2 | H5 | 62.2° | 35.0° |
| C14 | C3 | C4 | H6 | 178.7° | 180.0° |
| C4 | C3 | C14 | C5 | 0.8° | 0.0° |
| C3 | C4 | N1 | H6 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 1.4° | 0.1° |
| C4 | C3 | C2 | H4 | 120.7° | 25.0° |
| C4 | C3 | C2 | H5 | 120.4° | 145.0° |
| C3 | C4 | N1 | H7 | 178.6° | 180.0° |
| N3 | C6 | N2 | H8 | 180.0° | 179.9° |
| N3 | C6 | N2 | C5 | 0.6° | 0.0° |
| C14 | C5 | N1 | C4 | 0.9° | 0.1° |
| C14 | C5 | N2 | C6 | 0.5° | 0.0° |
| C14 | C5 | N1 | N2 | 179.5° | 179.9° |
| C14 | C5 | N1 | H7 | 179.1° | 180.0° |
| C4 | N1 | C5 | H7 | 180.0° | 179.9° |
| C4 | N1 | C5 | N2 | 179.6° | 180.0° |
| C6 | N2 | C5 | N1 | 178.9° | 180.0° |
| C5 | N1 | C4 | H6 | 178.6° | 180.0° |
| C5 | N2 | C6 | H8 | 179.4° | 180.0° |
| N2 | C5 | N1 | H7 | 0.4° | 0.1° |
| H17 | C12 | H18 | H19 | 119.9° | 120.0° |
| H17 | C12 | C11 | H16 | 63.8° | 60.0° |
| H18 | C12 | C11 | H16 | 56.2° | 180.0° |
| H19 | C12 | C11 | H16 | 176.2° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.5° | 180.0° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 60.5° | 60.0° |
| H2 | C1 | C2 | H5 | 179.4° | 179.9° |
| H3 | C1 | C2 | H4 | 179.5° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
| H13 | C10 | H14 | H12 | 119.9° | 120.0° |
| H16 | C11 | C13 | H21 | 63.9° | NaN° |
| H16 | C11 | C13 | H22 | 176.0° | 60.0° |
| H16 | C11 | C13 | H20 | 56.1° | 60.0° |
| H21 | C13 | H22 | H20 | 120.0° | 120.0° |
| H6 | C4 | N1 | H7 | 1.4° | 0.1° |
| H11 | C8 | N4 | H9 | 78.8° | 120.0° |
| H10 | C8 | N4 | H9 | 39.1° | 120.1° |
