A1BJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C12 | O1 | sing | 1.44Å | 1.41Å | |
| C11 | C10 | sing | 1.55Å | 1.56Å | |
| C10 | N4 | sing | 1.47Å | 1.52Å | |
| C10 | C13 | sing | 1.55Å | 1.56Å | |
| O1 | C13 | sing | 1.44Å | 1.41Å | |
| N4 | C9 | sing | 1.38Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.47Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C14 | sing | 1.47Å | 1.48Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.30Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.41Å | Aromatic |
| C7 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | O1 | 106.2° | 107.3° |
| C12 | C11 | C10 | 105.5° | 104.2° |
| C11 | C12 | H11 | 110.3° | 109.9° |
| C11 | C12 | H10 | 110.3° | 109.9° |
| C12 | C11 | H9 | 110.5° | 110.5° |
| C12 | C11 | H8 | 110.4° | 110.5° |
| C12 | O1 | C13 | 111.3° | 107.0° |
| O1 | C12 | H11 | 110.3° | 109.8° |
| O1 | C12 | H10 | 110.3° | 109.8° |
| C11 | C10 | N4 | 114.7° | 110.9° |
| C11 | C10 | C13 | 99.9° | 102.1° |
| C11 | C10 | H1 | 108.8° | 110.9° |
| C10 | C11 | H9 | 110.4° | 110.4° |
| C10 | C11 | H8 | 110.5° | 110.5° |
| N4 | C10 | C13 | 115.2° | 110.9° |
| C10 | N4 | C9 | 129.6° | 120.0° |
| N4 | C10 | H1 | 109.2° | 110.8° |
| C10 | N4 | H7 | 104.3° | 119.9° |
| C10 | C13 | O1 | 109.9° | 103.5° |
| C13 | C10 | H1 | 108.7° | 110.9° |
| C10 | C13 | H12 | 109.4° | 110.6° |
| C10 | C13 | H13 | 109.4° | 110.7° |
| O1 | C13 | H12 | 109.4° | 110.6° |
| O1 | C13 | H13 | 109.3° | 110.8° |
| N4 | C9 | C14 | 125.9° | 120.7° |
| N4 | C9 | N3 | 114.2° | 120.8° |
| C9 | N4 | H7 | 104.2° | 120.1° |
| C2 | C3 | C4 | 122.4° | 119.8° |
| C3 | C2 | C1 | 122.1° | 120.2° |
| C2 | C3 | H3 | 118.8° | 120.1° |
| C3 | C2 | H2 | 118.9° | 119.9° |
| C3 | C4 | C14 | 141.4° | 133.7° |
| C3 | C4 | C5 | 111.0° | 120.1° |
| C4 | C3 | H3 | 118.8° | 120.1° |
| C2 | C1 | F1 | 121.6° | 119.8° |
| C2 | C1 | C6 | 119.2° | 120.5° |
| C1 | C2 | H2 | 118.9° | 119.9° |
| C14 | C9 | N3 | 120.0° | 118.5° |
| C9 | C14 | C4 | 146.5° | 134.6° |
| C9 | C14 | C7 | 110.0° | 118.7° |
| C9 | N3 | C8 | 119.4° | 120.9° |
| C14 | C4 | C5 | 107.6° | 106.2° |
| C4 | C14 | C7 | 103.5° | 106.6° |
| C4 | C5 | C6 | 130.8° | 119.3° |
| C4 | C5 | N1 | 110.1° | 108.4° |
| C14 | C7 | N1 | 113.0° | 108.4° |
| C14 | C7 | N2 | 132.1° | 118.4° |
| F1 | C1 | C6 | 119.2° | 119.7° |
| C1 | C6 | C5 | 114.4° | 120.0° |
| C1 | C6 | H4 | 122.8° | 120.0° |
| N3 | C8 | N2 | 126.9° | 122.6° |
| N3 | C8 | H6 | 116.6° | 118.7° |
| C6 | C5 | N1 | 119.1° | 132.3° |
| C5 | C6 | H4 | 122.8° | 120.0° |
| C5 | N1 | C7 | 105.8° | 110.4° |
| C5 | N1 | H5 | 127.1° | 124.8° |
| N1 | C7 | N2 | 114.9° | 133.2° |
| C7 | N1 | H5 | 127.1° | 124.8° |
| C7 | N2 | C8 | 111.7° | 120.8° |
| N2 | C8 | H6 | 116.6° | 118.7° |
| H11 | C12 | H10 | 109.5° | 110.0° |
| H9 | C11 | H8 | 109.5° | 110.6° |
| H12 | C13 | H13 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | O1 | H11 | 119.5° | 119.4° |
| C11 | C12 | O1 | H10 | 119.5° | 119.4° |
| C12 | C11 | C10 | H9 | 119.4° | 118.6° |
| C12 | C11 | C10 | H8 | 119.4° | 118.7° |
| C12 | C11 | C10 | N4 | 148.9° | 97.3° |
| C12 | C11 | C10 | C13 | 25.2° | 20.8° |
| C11 | C12 | O1 | C13 | 15.5° | 26.5° |
| C11 | C12 | H11 | H10 | 121.5° | 121.2° |
| C12 | C11 | C10 | H1 | 88.6° | 139.1° |
| C12 | C11 | H9 | H8 | 121.9° | 122.7° |
| O1 | C12 | C11 | C10 | 26.2° | 2.1° |
| C12 | O1 | C13 | C10 | 1.4° | 40.0° |
| O1 | C12 | H11 | H10 | 121.5° | 121.0° |
| O1 | C12 | C11 | H9 | 145.5° | 120.6° |
| O1 | C12 | C11 | H8 | 93.2° | 116.7° |
| C12 | O1 | C13 | H12 | 121.5° | 78.4° |
| C12 | O1 | C13 | H13 | 118.7° | 158.6° |
| C11 | C10 | N4 | C13 | 115.1° | 112.7° |
| C11 | C10 | N4 | H1 | 122.3° | 123.7° |
| C11 | C10 | C13 | H1 | 113.8° | 118.3° |
| C11 | C10 | C13 | O1 | 17.0° | 37.0° |
| C11 | C10 | N4 | C9 | 94.5° | 160.8° |
| C10 | C11 | C12 | H11 | 145.6° | 121.5° |
| C10 | C11 | C12 | H10 | 93.4° | 117.3° |
| C10 | C11 | H9 | H8 | 121.9° | 122.6° |
| C11 | C10 | C13 | H12 | 137.1° | 81.5° |
| C11 | C10 | C13 | H13 | 103.0° | 155.7° |
| C11 | C10 | N4 | H7 | 142.9° | 19.2° |
| N4 | C10 | C13 | H1 | 122.8° | 123.5° |
| N4 | C10 | C13 | O1 | 140.4° | 81.2° |
| C10 | N4 | C9 | H7 | 122.6° | 180.0° |
| C10 | N4 | C9 | C14 | 116.0° | 180.0° |
| C10 | N4 | C9 | N3 | 64.2° | 0.1° |
| N4 | C10 | C11 | H9 | 91.8° | 144.0° |
| N4 | C10 | C11 | H8 | 29.5° | 21.4° |
| N4 | C10 | C13 | H12 | 99.5° | 160.3° |
| N4 | C10 | C13 | H13 | 20.3° | 37.5° |
| C10 | C13 | O1 | H12 | 120.1° | 118.4° |
| C10 | C13 | O1 | H13 | 120.1° | 118.6° |
| C13 | C10 | N4 | C9 | 20.6° | 86.5° |
| C13 | C10 | C11 | H9 | 144.5° | 97.8° |
| C13 | C10 | C11 | H8 | 94.2° | 139.5° |
| C10 | C13 | H12 | H13 | 119.8° | 122.9° |
| C13 | C10 | N4 | H7 | 102.0° | 93.6° |
| C13 | O1 | C12 | H11 | 135.0° | 145.9° |
| C13 | O1 | C12 | H10 | 104.0° | 92.9° |
| O1 | C13 | C10 | H1 | 96.8° | 155.2° |
| O1 | C13 | H12 | H13 | 119.8° | 123.1° |
| N4 | C9 | C14 | N3 | 179.8° | 179.9° |
| N4 | C9 | C14 | C4 | 0.2° | 0.1° |
| N4 | C9 | C14 | C7 | 179.8° | 179.9° |
| N4 | C9 | N3 | C8 | 180.0° | 179.9° |
| C9 | N4 | C10 | H1 | 143.2° | 37.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C14 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | F1 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C14 | C9 | 0.2° | 0.1° |
| C3 | C4 | C14 | C5 | 179.9° | 180.0° |
| C3 | C4 | C14 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C2 | C1 | F1 | C6 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | H4 | 180.0° | 179.9° |
| C9 | C14 | C4 | C7 | 180.0° | 180.0° |
| C9 | C14 | C4 | C5 | 179.9° | 180.0° |
| C14 | C9 | N3 | C8 | 0.2° | 0.0° |
| C9 | C14 | C7 | N1 | 179.7° | 179.9° |
| C9 | C14 | C7 | N2 | 0.6° | 0.0° |
| C14 | C9 | N4 | H7 | 121.4° | 0.0° |
| N3 | C9 | C14 | C4 | 180.0° | 180.0° |
| N3 | C9 | C14 | C7 | 0.0° | 0.0° |
| C9 | N3 | C8 | N2 | 0.2° | 0.0° |
| C9 | N3 | C8 | H6 | 179.8° | 180.0° |
| N3 | C9 | N4 | H7 | 58.4° | 179.9° |
| C14 | C4 | C5 | C6 | 179.9° | 179.9° |
| C14 | C4 | C5 | N1 | 0.2° | 0.0° |
| C4 | C14 | C7 | N1 | 0.3° | 0.0° |
| C4 | C14 | C7 | N2 | 179.4° | 180.0° |
| C14 | C4 | C3 | H3 | 0.1° | 0.0° |
| C5 | C4 | C14 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | N1 | 179.7° | 179.9° |
| C4 | C5 | N1 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C4 | C5 | N1 | H5 | 179.6° | 180.0° |
| C14 | C7 | N1 | C5 | 0.4° | 0.1° |
| C14 | C7 | N1 | N2 | 179.2° | 179.9° |
| C14 | C7 | N2 | C8 | 1.0° | 0.0° |
| C14 | C7 | N1 | H5 | 179.6° | 180.0° |
| F1 | C1 | C6 | C5 | 179.9° | 180.0° |
| F1 | C1 | C6 | H4 | 0.1° | 0.0° |
| F1 | C1 | C2 | H2 | 0.0° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | N1 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| N3 | C8 | N2 | C7 | 0.7° | 0.0° |
| N3 | C8 | N2 | H6 | 180.0° | 179.9° |
| C6 | C5 | N1 | C7 | 179.9° | 180.0° |
| C6 | C5 | N1 | H5 | 0.1° | 0.1° |
| C5 | N1 | C7 | H5 | 180.0° | 179.9° |
| C5 | N1 | C7 | N2 | 179.6° | 180.0° |
| N1 | C5 | C6 | H4 | 0.1° | 0.1° |
| N1 | C7 | N2 | C8 | 180.0° | 179.9° |
| C7 | N2 | C8 | H6 | 179.3° | 180.0° |
| N2 | C7 | N1 | H5 | 0.3° | 0.1° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
| H11 | C12 | C11 | H9 | 95.0° | 120.0° |
| H11 | C12 | C11 | H8 | 26.3° | 2.7° |
| H10 | C12 | C11 | H9 | 26.0° | 1.3° |
| H10 | C12 | C11 | H8 | 147.3° | 124.0° |
| H1 | C10 | C11 | H9 | 30.8° | 20.5° |
| H1 | C10 | C11 | H8 | 152.1° | 102.2° |
| H1 | C10 | C13 | H12 | 23.3° | 36.8° |
| H1 | C10 | C13 | H13 | 143.2° | 86.0° |
| H1 | C10 | N4 | H7 | 20.6° | 142.8° |
