A1BJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C13 | sing | 1.40Å | 1.35Å | |
| F3 | C13 | sing | 1.40Å | 1.34Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C7 | sing | 1.38Å | 1.37Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C7 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C13 | F3 | 104.3° | 109.5° |
| F1 | C13 | C12 | 111.5° | 109.4° |
| F1 | C13 | F2 | 104.3° | 109.5° |
| F3 | C13 | C12 | 113.3° | 109.5° |
| F3 | C13 | F2 | 105.6° | 109.5° |
| C12 | C13 | F2 | 116.7° | 109.5° |
| C13 | C12 | C9 | 116.7° | 109.5° |
| C13 | C12 | H18 | 107.7° | 109.5° |
| C13 | C12 | H19 | 107.6° | 109.5° |
| C10 | C9 | C12 | 111.7° | 109.4° |
| C10 | C9 | C8 | 108.2° | 109.5° |
| C10 | C9 | C11 | 111.7° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.4° |
| C12 | C9 | C8 | 105.8° | 109.5° |
| C12 | C9 | C11 | 109.5° | 109.5° |
| C9 | C12 | H18 | 107.6° | 109.5° |
| C9 | C12 | H19 | 107.7° | 109.4° |
| C8 | C9 | C11 | 109.9° | 109.5° |
| C9 | C8 | N4 | 115.1° | 109.4° |
| C9 | C8 | H10 | 108.1° | 109.4° |
| C9 | C8 | H11 | 108.0° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H15 | 109.5° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C8 | N4 | C7 | 123.7° | 120.0° |
| N4 | C8 | H10 | 108.1° | 109.5° |
| N4 | C8 | H11 | 108.1° | 109.5° |
| C8 | N4 | H9 | 105.8° | 120.0° |
| N4 | C7 | N3 | 116.9° | 120.9° |
| N4 | C7 | C14 | 122.2° | 120.8° |
| C7 | N4 | H9 | 105.8° | 120.0° |
| C1 | C2 | C3 | 112.7° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C2 | C3 | C14 | 128.1° | 126.6° |
| C2 | C3 | C4 | 123.9° | 126.6° |
| C3 | C2 | H5 | 108.7° | 109.4° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| N3 | C7 | C14 | 120.9° | 118.3° |
| C7 | N3 | C6 | 117.5° | 121.0° |
| C7 | C14 | C3 | 139.3° | 135.1° |
| C7 | C14 | C5 | 114.6° | 118.7° |
| C14 | C3 | C4 | 108.0° | 106.8° |
| C3 | C14 | C5 | 106.1° | 106.2° |
| C3 | C4 | N1 | 109.1° | 109.8° |
| C3 | C4 | H6 | 125.5° | 125.1° |
| N3 | C6 | N2 | 128.2° | 122.7° |
| N3 | C6 | H8 | 115.9° | 118.6° |
| C14 | C5 | N1 | 109.3° | 107.2° |
| C14 | C5 | N2 | 125.8° | 118.5° |
| C4 | N1 | C5 | 107.5° | 110.0° |
| N1 | C4 | H6 | 125.5° | 125.1° |
| C4 | N1 | H7 | 126.3° | 124.9° |
| C6 | N2 | C5 | 113.0° | 120.7° |
| N2 | C6 | H8 | 115.9° | 118.7° |
| N1 | C5 | N2 | 124.8° | 134.3° |
| C5 | N1 | H7 | 126.2° | 125.0° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H14 | C10 | H12 | 109.5° | 109.5° |
| H17 | C11 | H15 | 109.5° | 109.4° |
| H17 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C13 | F3 | C12 | 121.4° | 119.9° |
| F1 | C13 | F3 | F2 | 109.7° | 120.0° |
| F1 | C13 | C12 | F2 | 119.7° | 120.0° |
| F1 | C13 | C12 | C9 | 65.0° | 56.1° |
| F1 | C13 | C12 | H18 | 56.0° | 176.2° |
| F1 | C13 | C12 | H19 | 173.9° | 63.9° |
| F3 | C13 | C12 | F2 | 123.0° | 120.0° |
| F3 | C13 | C12 | C9 | 177.7° | 176.1° |
| F3 | C13 | C12 | H18 | 61.3° | 63.9° |
| F3 | C13 | C12 | H19 | 56.6° | 56.1° |
| C13 | C12 | C9 | C10 | 58.4° | 54.3° |
| C13 | C12 | C9 | H18 | 121.1° | 120.1° |
| C13 | C12 | C9 | H19 | 121.0° | 120.0° |
| C13 | C12 | C9 | C8 | 175.9° | 174.3° |
| C13 | C12 | C9 | C11 | 65.8° | 65.7° |
| C13 | C12 | H18 | H19 | 116.7° | 120.0° |
| F2 | C13 | C12 | C9 | 54.7° | 63.9° |
| F2 | C13 | C12 | H18 | 175.7° | 56.2° |
| F2 | C13 | C12 | H19 | 66.4° | 176.1° |
| C10 | C9 | C12 | C8 | 117.5° | 119.9° |
| C10 | C9 | C12 | C11 | 124.2° | 120.0° |
| C10 | C9 | C8 | C11 | 122.2° | 120.1° |
| C10 | C9 | C8 | N4 | 170.6° | 60.1° |
| C10 | C9 | C12 | H18 | 62.7° | 65.7° |
| C10 | C9 | C12 | H19 | 179.4° | 174.3° |
| 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 | H17 | 180.0° | 70.6° |
| C10 | C9 | C11 | H15 | 60.0° | 49.4° |
| C10 | C9 | C11 | H16 | 60.0° | 169.4° |
| C10 | C9 | C8 | H10 | 68.6° | 179.9° |
| C10 | C9 | C8 | H11 | 49.7° | 59.9° |
| C12 | C9 | C8 | C11 | 118.1° | 120.0° |
| C12 | C9 | C8 | N4 | 50.8° | 180.0° |
| C9 | C12 | H18 | H19 | 116.7° | 119.9° |
| C12 | C9 | C10 | H13 | 180.0° | 51.9° |
| C12 | C9 | C10 | H14 | 60.0° | 68.2° |
| C12 | C9 | C10 | H12 | 60.0° | 171.8° |
| C12 | C9 | C11 | H17 | 55.8° | 169.5° |
| C12 | C9 | C11 | H15 | 64.2° | 70.5° |
| C12 | C9 | C11 | H16 | 175.8° | 49.4° |
| C12 | C9 | C8 | H10 | 171.6° | 60.1° |
| C12 | C9 | C8 | H11 | 70.1° | 60.0° |
| C9 | C8 | N4 | H10 | 120.8° | 119.9° |
| C9 | C8 | N4 | H11 | 120.8° | 120.0° |
| C9 | C8 | N4 | C7 | 100.9° | 180.0° |
| C8 | C9 | C12 | H18 | 54.8° | 54.2° |
| C8 | C9 | C12 | H19 | 63.1° | 65.7° |
| C8 | C9 | C10 | H13 | 64.0° | 68.1° |
| C8 | C9 | C10 | H14 | 176.0° | 171.9° |
| C8 | C9 | C10 | H12 | 56.0° | 51.9° |
| C8 | C9 | C11 | H17 | 59.9° | 49.4° |
| C8 | C9 | C11 | H15 | 180.0° | 169.4° |
| C8 | C9 | C11 | H16 | 60.0° | 70.6° |
| C9 | C8 | H10 | H11 | 117.4° | 120.0° |
| C9 | C8 | N4 | H9 | 137.2° | 0.1° |
| C11 | C9 | C8 | N4 | 67.3° | 60.0° |
| C11 | C9 | C12 | H18 | 173.2° | 174.3° |
| C11 | C9 | C12 | H19 | 55.2° | 54.3° |
| C11 | C9 | C10 | H13 | 57.1° | 171.8° |
| C11 | C9 | C10 | H14 | 62.9° | 51.8° |
| C11 | C9 | C10 | H12 | 177.1° | 68.2° |
| C9 | C11 | H17 | H15 | 120.0° | 120.0° |
| C9 | C11 | H17 | H16 | 120.0° | 120.1° |
| C9 | C11 | H15 | H16 | 120.0° | 120.0° |
| C11 | C9 | C8 | H10 | 53.6° | 60.0° |
| C11 | C9 | C8 | H11 | 171.9° | 180.0° |
| C8 | N4 | C7 | H9 | 122.0° | 179.9° |
| C8 | N4 | C7 | N3 | 3.3° | 0.1° |
| C8 | N4 | C7 | C14 | 175.6° | 180.0° |
| N4 | C8 | H10 | H11 | 117.5° | 120.0° |
| N4 | C7 | N3 | C14 | 178.9° | 179.9° |
| N4 | C7 | C14 | C3 | 0.2° | 0.1° |
| N4 | C7 | N3 | C6 | 179.5° | 180.0° |
| N4 | C7 | C14 | C5 | 179.7° | 180.0° |
| C7 | N4 | C8 | H10 | 19.9° | 60.1° |
| C7 | N4 | C8 | H11 | 138.3° | 60.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | C14 | 180.0° | 85.0° |
| C1 | C2 | C3 | C4 | 1.8° | 95.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C1 | C2 | H5 | H4 | 118.5° | 120.1° |
| C2 | C3 | C14 | C7 | 1.3° | 0.1° |
| C2 | C3 | C14 | C4 | 178.4° | 180.0° |
| C2 | C3 | C14 | C5 | 179.2° | 180.0° |
| C2 | C3 | C4 | N1 | 179.4° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.1° |
| C3 | C2 | H5 | H4 | 118.5° | 119.9° |
| C2 | C3 | C4 | H6 | 0.6° | 0.1° |
| N3 | C7 | C14 | C3 | 178.7° | 180.0° |
| N3 | C7 | C14 | C5 | 0.9° | 0.1° |
| C7 | N3 | C6 | N2 | 1.2° | 0.0° |
| C7 | N3 | C6 | H8 | 178.8° | 180.0° |
| N3 | C7 | N4 | H9 | 125.2° | 180.0° |
| C7 | C14 | C3 | C5 | 179.5° | 179.9° |
| C7 | C14 | C3 | C4 | 179.7° | 179.9° |
| C14 | C7 | N3 | C6 | 1.6° | 0.1° |
| C7 | C14 | C5 | N1 | 179.9° | 180.0° |
| C7 | C14 | C5 | N2 | 0.4° | 0.1° |
| C14 | C7 | N4 | H9 | 53.7° | 0.1° |
| C14 | C3 | C4 | N1 | 0.8° | 0.0° |
| C3 | C14 | C5 | N1 | 0.4° | 0.0° |
| C3 | C14 | C5 | N2 | 179.9° | 180.0° |
| C14 | C3 | C2 | H5 | 59.5° | 155.0° |
| C14 | C3 | C2 | H4 | 59.5° | 35.0° |
| C14 | C3 | C4 | H6 | 179.1° | 179.9° |
| C4 | C3 | C14 | C5 | 0.8° | 0.0° |
| C3 | C4 | N1 | H6 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.6° | 0.0° |
| C4 | C3 | C2 | H5 | 118.7° | 25.0° |
| C4 | C3 | C2 | H4 | 122.3° | 145.0° |
| C3 | C4 | N1 | H7 | 179.4° | 180.0° |
| N3 | C6 | N2 | H8 | 180.0° | 180.0° |
| N3 | C6 | N2 | C5 | 0.0° | 0.0° |
| C14 | C5 | N1 | C4 | 0.1° | 0.0° |
| C14 | C5 | N2 | C6 | 0.8° | 0.1° |
| C14 | C5 | N1 | N2 | 179.5° | 179.9° |
| C14 | C5 | N1 | H7 | 179.9° | 180.0° |
| C4 | N1 | C5 | H7 | 180.0° | 179.9° |
| C4 | N1 | C5 | N2 | 179.4° | 179.9° |
| C6 | N2 | C5 | N1 | 179.7° | 180.0° |
| C5 | N1 | C4 | H6 | 179.4° | 179.9° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| N2 | C5 | N1 | H7 | 0.6° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H3 | C1 | C2 | H5 | 59.5° | 60.0° |
| H3 | C1 | C2 | H4 | 59.5° | 60.1° |
| H2 | C1 | C2 | H5 | 60.5° | 179.9° |
| H2 | C1 | C2 | H4 | 179.5° | 60.0° |
| H1 | C1 | C2 | H5 | 179.5° | 59.9° |
| H1 | C1 | C2 | H4 | 60.5° | 180.0° |
| H13 | C10 | H14 | H12 | 120.0° | 120.0° |
| H17 | C11 | H15 | H16 | 120.0° | 120.0° |
| H6 | C4 | N1 | H7 | 0.6° | 0.0° |
| H10 | C8 | N4 | H9 | 102.0° | 120.0° |
| H11 | C8 | N4 | H9 | 16.3° | 120.0° |
