A1BJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N5 | sing | 1.34Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| N5 | C15 | sing | 1.34Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O2 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C4 | sing | 1.51Å | 1.56Å | |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.48Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.32Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N5 | 119.8° | 119.3° |
| O1 | C1 | C2 | 121.3° | 119.4° |
| N5 | C1 | C2 | 118.9° | 121.3° |
| C1 | N5 | C15 | 120.9° | 122.6° |
| C1 | N5 | H12 | 119.6° | 118.7° |
| C1 | C2 | C3 | 113.4° | 109.1° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C1 | C2 | H3 | 108.5° | 109.5° |
| N5 | C15 | O2 | 121.7° | 119.4° |
| N5 | C15 | C4 | 115.9° | 121.3° |
| C15 | N5 | H12 | 119.6° | 118.7° |
| C2 | C3 | C4 | 108.7° | 108.5° |
| C2 | C3 | H5 | 109.7° | 109.6° |
| C2 | C3 | H4 | 109.7° | 109.8° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C3 | C2 | H3 | 108.5° | 109.5° |
| C3 | C4 | C15 | 104.3° | 109.1° |
| C3 | C4 | N1 | 110.1° | 109.5° |
| C4 | C3 | H5 | 109.7° | 109.7° |
| C4 | C3 | H4 | 109.7° | 109.6° |
| C3 | C4 | H1 | 111.5° | 109.6° |
| O2 | C15 | C4 | 122.3° | 119.3° |
| C15 | C4 | N1 | 107.1° | 109.5° |
| C15 | C4 | H1 | 111.0° | 109.5° |
| C4 | N1 | C5 | 134.4° | 120.0° |
| N1 | C4 | H1 | 112.6° | 109.6° |
| C4 | N1 | H6 | 102.9° | 120.0° |
| N1 | C5 | C8 | 117.9° | 120.7° |
| N1 | C5 | N2 | 120.8° | 120.8° |
| C5 | N1 | H6 | 102.9° | 120.0° |
| C11 | C10 | C9 | 121.9° | 119.9° |
| C10 | C11 | C12 | 121.2° | 120.2° |
| C11 | C10 | H8 | 119.1° | 120.0° |
| C10 | C11 | H9 | 119.4° | 119.9° |
| C10 | C9 | C8 | 141.8° | 133.8° |
| C10 | C9 | C14 | 112.3° | 120.0° |
| C9 | C10 | H8 | 119.1° | 120.1° |
| C11 | C12 | F1 | 121.0° | 119.7° |
| C11 | C12 | C13 | 120.6° | 120.5° |
| C12 | C11 | H9 | 119.4° | 119.9° |
| C8 | C5 | N2 | 121.2° | 118.5° |
| C5 | C8 | C9 | 144.1° | 134.7° |
| C5 | C8 | C7 | 110.9° | 118.7° |
| C5 | N2 | C6 | 118.6° | 120.9° |
| C8 | C9 | C14 | 106.0° | 106.3° |
| C9 | C8 | C7 | 104.9° | 106.6° |
| C9 | C14 | C13 | 129.7° | 119.4° |
| C9 | C14 | N4 | 109.5° | 108.3° |
| C8 | C7 | N4 | 111.1° | 108.4° |
| C8 | C7 | N3 | 131.0° | 118.5° |
| F1 | C12 | C13 | 118.4° | 119.7° |
| C12 | C13 | C14 | 114.4° | 120.0° |
| C12 | C13 | H10 | 122.8° | 120.0° |
| N2 | C6 | N3 | 126.1° | 122.6° |
| N2 | C6 | H7 | 117.0° | 118.7° |
| C13 | C14 | N4 | 120.9° | 132.3° |
| C14 | C13 | H10 | 122.8° | 120.0° |
| C14 | N4 | C7 | 108.5° | 110.4° |
| C14 | N4 | H11 | 125.8° | 124.8° |
| N4 | C7 | N3 | 117.8° | 133.1° |
| C7 | N4 | H11 | 125.7° | 124.8° |
| C7 | N3 | C6 | 112.2° | 120.8° |
| N3 | C6 | H7 | 117.0° | 118.7° |
| H5 | C3 | H4 | 109.4° | 109.6° |
| H2 | C2 | H3 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N5 | C2 | 178.3° | 180.0° |
| O1 | C1 | N5 | C15 | 179.5° | 179.4° |
| O1 | C1 | C2 | C3 | 166.2° | 150.9° |
| O1 | C1 | C2 | H2 | 73.2° | 89.2° |
| O1 | C1 | C2 | H3 | 45.7° | 31.0° |
| O1 | C1 | N5 | H12 | 0.5° | 0.6° |
| C1 | N5 | C15 | H12 | 180.0° | 180.0° |
| N5 | C1 | C2 | C3 | 12.0° | 29.1° |
| C1 | N5 | C15 | O2 | 160.8° | 179.5° |
| C1 | N5 | C15 | C4 | 20.9° | 0.5° |
| N5 | C1 | C2 | H2 | 108.5° | 90.8° |
| N5 | C1 | C2 | H3 | 132.6° | 149.0° |
| C2 | C1 | N5 | C15 | 2.2° | 0.5° |
| C1 | C2 | C3 | H2 | 120.6° | 119.9° |
| C1 | C2 | C3 | H3 | 120.6° | 119.9° |
| C1 | C2 | C3 | C4 | 48.7° | 55.7° |
| C1 | C2 | C3 | H5 | 168.6° | 64.1° |
| C1 | C2 | C3 | H4 | 71.1° | 175.5° |
| C1 | C2 | H2 | H3 | 118.2° | 120.2° |
| C2 | C1 | N5 | H12 | 177.8° | 179.4° |
| N5 | C15 | C4 | C3 | 55.9° | 29.1° |
| N5 | C15 | O2 | C4 | 178.1° | 180.0° |
| N5 | C15 | C4 | N1 | 60.8° | 149.0° |
| N5 | C15 | C4 | H1 | 176.0° | 90.8° |
| C2 | C3 | C4 | H5 | 119.9° | 119.7° |
| C2 | C3 | C4 | H4 | 119.9° | 119.9° |
| C2 | C3 | C4 | C15 | 68.5° | 55.7° |
| C2 | C3 | C4 | N1 | 46.0° | 175.5° |
| C2 | C3 | H5 | H4 | 120.4° | 120.5° |
| C3 | C2 | H2 | H3 | 118.2° | 120.1° |
| C2 | C3 | C4 | H1 | 171.7° | 64.3° |
| C3 | C4 | C15 | O2 | 125.8° | 150.9° |
| C3 | C4 | C15 | N1 | 116.7° | 119.9° |
| C3 | C4 | C15 | H1 | 120.1° | 119.9° |
| C3 | C4 | N1 | H1 | 125.0° | 120.2° |
| C3 | C4 | N1 | C5 | 121.6° | 155.0° |
| C4 | C3 | H5 | H4 | 120.4° | 120.4° |
| C4 | C3 | C2 | H2 | 71.8° | 64.2° |
| C4 | C3 | C2 | H3 | 169.3° | 175.5° |
| C3 | C4 | N1 | H6 | 115.3° | 25.0° |
| O2 | C15 | C4 | N1 | 117.5° | 31.0° |
| O2 | C15 | C4 | H1 | 5.7° | 89.2° |
| O2 | C15 | N5 | H12 | 19.2° | 0.6° |
| C15 | C4 | N1 | H1 | 122.2° | 120.2° |
| C15 | C4 | N1 | C5 | 125.6° | 85.3° |
| C15 | C4 | C3 | H5 | 171.6° | 64.1° |
| C15 | C4 | C3 | H4 | 51.4° | 175.5° |
| C15 | C4 | N1 | H6 | 2.5° | 94.6° |
| C4 | C15 | N5 | H12 | 159.1° | 179.5° |
| C4 | N1 | C5 | H6 | 123.1° | 180.0° |
| C4 | N1 | C5 | C8 | 163.6° | 180.0° |
| C4 | N1 | C5 | N2 | 18.2° | 0.0° |
| N1 | C4 | C3 | H5 | 73.8° | 55.8° |
| N1 | C4 | C3 | H4 | 165.9° | 64.6° |
| N1 | C5 | C8 | N2 | 178.2° | 180.0° |
| N1 | C5 | C8 | C9 | 1.7° | 0.1° |
| N1 | C5 | C8 | C7 | 178.9° | 180.0° |
| N1 | C5 | N2 | C6 | 179.0° | 180.0° |
| C5 | N1 | C4 | H1 | 3.4° | 34.8° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | F1 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C5 | 0.6° | 0.1° |
| C10 | C9 | C8 | C14 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.0° |
| C10 | C9 | C14 | N4 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C11 | C12 | F1 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H8 | 179.6° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C5 | C8 | C9 | C7 | 179.4° | 180.0° |
| C5 | C8 | C9 | C14 | 179.4° | 180.0° |
| C8 | C5 | N2 | C6 | 0.9° | 0.1° |
| C5 | C8 | C7 | N4 | 179.5° | 180.0° |
| C5 | C8 | C7 | N3 | 0.1° | 0.0° |
| C8 | C5 | N1 | H6 | 73.3° | 0.1° |
| N2 | C5 | C8 | C9 | 179.9° | 180.0° |
| N2 | C5 | C8 | C7 | 0.7° | 0.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.1° |
| C5 | N2 | C6 | H7 | 179.7° | 180.0° |
| N2 | C5 | N1 | H6 | 104.8° | 180.0° |
| C8 | C9 | C14 | C13 | 179.8° | 180.0° |
| C8 | C9 | C14 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N4 | 0.2° | 0.0° |
| C9 | C8 | C7 | N3 | 179.5° | 179.9° |
| C8 | C9 | C10 | H8 | 0.1° | 0.1° |
| C14 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | N4 | 179.8° | 180.0° |
| C9 | C14 | N4 | C7 | 0.2° | 0.0° |
| C14 | C9 | C10 | H8 | 179.8° | 180.0° |
| C9 | C14 | C13 | H10 | 179.8° | 180.0° |
| C9 | C14 | N4 | H11 | 179.8° | 180.0° |
| C8 | C7 | N4 | C14 | 0.2° | 0.0° |
| C8 | C7 | N4 | N3 | 179.4° | 179.9° |
| C8 | C7 | N3 | C6 | 0.7° | 0.0° |
| C8 | C7 | N4 | H11 | 179.7° | 180.0° |
| F1 | C12 | C13 | C14 | 180.0° | 180.0° |
| F1 | C12 | C11 | H9 | 0.2° | 0.0° |
| F1 | C12 | C13 | H10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 179.7° | 180.0° |
| N2 | C6 | N3 | C7 | 0.5° | 0.0° |
| N2 | C6 | N3 | H7 | 180.0° | 180.0° |
| C13 | C14 | N4 | C7 | 180.0° | 180.0° |
| C13 | C14 | N4 | H11 | 0.0° | 0.1° |
| C14 | N4 | C7 | H11 | 180.0° | 180.0° |
| C14 | N4 | C7 | N3 | 179.7° | 179.9° |
| N4 | C14 | C13 | H10 | 0.0° | 0.0° |
| N4 | C7 | N3 | C6 | 180.0° | 180.0° |
| C7 | N3 | C6 | H7 | 179.6° | 180.0° |
| N3 | C7 | N4 | H11 | 0.3° | 0.0° |
| H5 | C3 | C2 | H2 | 48.1° | 176.0° |
| H5 | C3 | C2 | H3 | 70.8° | 55.8° |
| H5 | C3 | C4 | H1 | 51.8° | 176.0° |
| H4 | C3 | C2 | H2 | 168.3° | 55.5° |
| H4 | C3 | C2 | H3 | 49.4° | 64.7° |
| H4 | C3 | C4 | H1 | 68.5° | 55.6° |
| H8 | C10 | C11 | H9 | 0.4° | 0.0° |
| H1 | C4 | N1 | H6 | 119.7° | 145.2° |
