D65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N5 | C9 | doub | 1.32Å | 1.37Å | Aromatic |
| N5 | C11 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| F2 | C13 | sing | 1.40Å | 1.32Å | |
| N2 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C12 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.48Å | |
| C13 | F1 | sing | 1.40Å | 1.33Å | |
| N1 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| F3 | S1 | sing | 1.61Å | 1.57Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.81Å | 1.82Å | |
| F4 | S1 | sing | 1.61Å | 1.57Å | |
| S1 | F7 | sing | 1.61Å | 1.59Å | |
| S1 | F5 | sing | 1.61Å | 1.57Å | |
| S1 | F6 | sing | 1.61Å | 1.58Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N5 | 116.0° | 119.8° |
| C10 | C9 | C8 | 122.4° | 119.8° |
| C9 | C10 | H7 | 109.5° | 109.4° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C9 | C10 | H9 | 109.5° | 109.4° |
| C9 | N5 | C11 | 118.0° | 121.3° |
| N5 | C9 | C8 | 121.7° | 120.4° |
| N5 | C11 | N4 | 128.7° | 132.4° |
| N5 | C11 | N2 | 122.3° | 120.4° |
| C9 | C8 | C7 | 117.3° | 119.0° |
| C9 | C8 | H6 | 121.4° | 120.5° |
| N4 | C11 | N2 | 109.0° | 107.2° |
| C11 | N4 | C12 | 103.0° | 109.7° |
| C11 | N2 | C7 | 123.2° | 120.2° |
| C11 | N2 | N3 | 111.0° | 106.4° |
| N4 | C12 | C13 | 121.9° | 125.2° |
| N4 | C12 | N3 | 116.5° | 109.6° |
| C8 | C7 | N2 | 117.6° | 118.7° |
| C8 | C7 | N1 | 124.4° | 120.7° |
| C7 | C8 | H6 | 121.4° | 120.5° |
| F2 | C13 | C12 | 105.9° | 109.5° |
| F2 | C13 | C14 | 116.0° | 109.5° |
| F2 | C13 | F1 | 110.3° | 109.4° |
| C7 | N2 | N3 | 125.8° | 133.4° |
| N2 | C7 | N1 | 118.0° | 120.6° |
| N2 | N3 | C12 | 100.4° | 107.1° |
| C13 | C12 | N3 | 121.6° | 125.2° |
| C12 | C13 | C14 | 104.5° | 109.5° |
| C12 | C13 | F1 | 112.8° | 109.5° |
| C7 | N1 | C2 | 124.3° | 120.0° |
| C7 | N1 | H5 | 117.8° | 120.0° |
| C14 | C13 | F1 | 107.2° | 109.4° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.4° |
| C13 | C14 | H12 | 109.5° | 109.4° |
| N1 | C2 | C1 | 123.0° | 120.1° |
| N1 | C2 | C3 | 116.6° | 120.1° |
| C2 | N1 | H5 | 117.8° | 120.0° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | C6 | 118.5° | 119.9° |
| C2 | C1 | H4 | 120.7° | 120.1° |
| C2 | C3 | C4 | 122.1° | 119.9° |
| C2 | C3 | H2 | 118.9° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.1° |
| C1 | C6 | H3 | 120.1° | 120.0° |
| C6 | C1 | H4 | 120.8° | 120.0° |
| C3 | C4 | C5 | 117.4° | 120.1° |
| C3 | C4 | H1 | 121.3° | 120.0° |
| C4 | C3 | H2 | 119.0° | 120.1° |
| F3 | S1 | C5 | 90.1° | 90.0° |
| F3 | S1 | F4 | 88.1° | 90.0° |
| F3 | S1 | F7 | 89.8° | 90.0° |
| F3 | S1 | F5 | 88.2° | 90.0° |
| F3 | S1 | F6 | 179.3° | 180.0° |
| C6 | C5 | C4 | 121.7° | 120.2° |
| C6 | C5 | S1 | 121.0° | 119.9° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | S1 | 117.3° | 119.9° |
| C5 | C4 | H1 | 121.3° | 120.0° |
| C5 | S1 | F4 | 89.9° | 90.0° |
| C5 | S1 | F7 | 91.0° | 90.0° |
| C5 | S1 | F5 | 178.2° | 179.9° |
| C5 | S1 | F6 | 89.8° | 90.0° |
| F4 | S1 | F7 | 177.7° | 180.0° |
| F4 | S1 | F5 | 89.4° | 90.0° |
| F4 | S1 | F6 | 91.2° | 90.0° |
| F7 | S1 | F5 | 89.7° | 90.0° |
| F7 | S1 | F6 | 90.9° | 90.0° |
| F5 | S1 | F6 | 91.8° | 90.0° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N5 | C8 | 178.4° | 179.9° |
| C10 | C9 | N5 | C11 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 179.7° | 179.9° |
| C10 | C9 | C8 | H6 | 0.3° | 0.1° |
| C9 | C10 | H7 | H8 | 120.0° | 119.9° |
| C9 | C10 | H7 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H9 | 120.0° | 119.9° |
| C9 | N5 | C11 | N4 | 179.6° | 179.7° |
| C9 | N5 | C11 | N2 | 0.4° | 0.2° |
| N5 | C9 | C8 | C7 | 1.4° | 0.0° |
| N5 | C9 | C8 | H6 | 178.6° | 180.0° |
| N5 | C9 | C10 | H7 | 0.0° | 89.9° |
| N5 | C9 | C10 | H8 | 120.0° | 30.1° |
| N5 | C9 | C10 | H9 | 120.0° | 150.0° |
| C11 | N5 | C9 | C8 | 1.7° | 0.2° |
| N5 | C11 | N4 | N2 | 179.2° | 179.9° |
| N5 | C11 | N4 | C12 | 179.9° | 179.9° |
| N5 | C11 | N2 | C7 | 2.8° | 0.0° |
| N5 | C11 | N2 | N3 | 178.9° | 179.9° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | N2 | 0.9° | 0.2° |
| C9 | C8 | C7 | N1 | 178.8° | 180.0° |
| C8 | C9 | C10 | H7 | 178.3° | 90.0° |
| C8 | C9 | C10 | H8 | 58.3° | 150.0° |
| C8 | C9 | C10 | H9 | 61.6° | 30.0° |
| N4 | C11 | N2 | C7 | 177.9° | 179.9° |
| N4 | C11 | N2 | N3 | 0.4° | 0.0° |
| C11 | N4 | C12 | C13 | 179.5° | 180.0° |
| C11 | N4 | C12 | N3 | 1.7° | 0.0° |
| N2 | C11 | N4 | C12 | 0.7° | 0.0° |
| C11 | N2 | C7 | C8 | 3.0° | 0.2° |
| C11 | N2 | C7 | N3 | 178.0° | 179.9° |
| C11 | N2 | N3 | C12 | 1.4° | 0.0° |
| C11 | N2 | C7 | N1 | 179.0° | 180.0° |
| N4 | C12 | C13 | F2 | 69.5° | 120.0° |
| N4 | C12 | N3 | N2 | 1.9° | 0.0° |
| N4 | C12 | C13 | N3 | 177.6° | 180.0° |
| N4 | C12 | C13 | C14 | 53.6° | 0.0° |
| N4 | C12 | C13 | F1 | 169.7° | 120.0° |
| C8 | C7 | N2 | N1 | 178.0° | 179.8° |
| C8 | C7 | N2 | N3 | 179.0° | 179.7° |
| C8 | C7 | N1 | C2 | 18.3° | 122.0° |
| C8 | C7 | N1 | H5 | 161.7° | 58.0° |
| F2 | C13 | C12 | C14 | 123.0° | 120.0° |
| F2 | C13 | C12 | F1 | 120.8° | 120.0° |
| F2 | C13 | C12 | N3 | 108.2° | 60.0° |
| F2 | C13 | C14 | F1 | 123.8° | 120.0° |
| F2 | C13 | C14 | H10 | 180.0° | 179.9° |
| F2 | C13 | C14 | H11 | 60.0° | 59.9° |
| F2 | C13 | C14 | H12 | 60.0° | 60.0° |
| C7 | N2 | N3 | C12 | 176.9° | 179.9° |
| N2 | C7 | N1 | C2 | 163.8° | 58.2° |
| N2 | C7 | N1 | H5 | 16.2° | 121.8° |
| N2 | C7 | C8 | H6 | 179.2° | 179.8° |
| N2 | N3 | C12 | C13 | 179.7° | 180.0° |
| N3 | N2 | C7 | N1 | 0.9° | 0.1° |
| C12 | C13 | C14 | F1 | 120.0° | 120.0° |
| C12 | C13 | C14 | H10 | 63.8° | 60.0° |
| C12 | C13 | C14 | H11 | 56.2° | 180.0° |
| C12 | C13 | C14 | H12 | 176.2° | 60.1° |
| N3 | C12 | C13 | C14 | 128.8° | 180.0° |
| N3 | C12 | C13 | F1 | 12.6° | 60.0° |
| C7 | N1 | C2 | H5 | 180.0° | 180.0° |
| C7 | N1 | C2 | C1 | 44.9° | 173.0° |
| C7 | N1 | C2 | C3 | 136.7° | 7.3° |
| N1 | C7 | C8 | H6 | 1.3° | 0.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 119.9° |
| F1 | C13 | C14 | H10 | 56.2° | 60.0° |
| F1 | C13 | C14 | H11 | 176.2° | 60.0° |
| F1 | C13 | C14 | H12 | 63.8° | 180.0° |
| N1 | C2 | C1 | C3 | 178.4° | 179.7° |
| N1 | C2 | C1 | C6 | 178.2° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C3 | H2 | 0.2° | 0.0° |
| N1 | C2 | C1 | H4 | 1.8° | 0.0° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.3° |
| C2 | C1 | C6 | C5 | 3.5° | 0.0° |
| C1 | C2 | C3 | H2 | 178.7° | 179.7° |
| C2 | C1 | C6 | H3 | 176.5° | 180.0° |
| C1 | C2 | N1 | H5 | 135.1° | 7.0° |
| C3 | C2 | C1 | C6 | 3.5° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H1 | 179.2° | 180.0° |
| C3 | C2 | C1 | H4 | 176.5° | 179.7° |
| C3 | C2 | N1 | H5 | 43.4° | 172.7° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.3° |
| C1 | C6 | C5 | S1 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | S1 | 179.6° | 180.0° |
| F3 | S1 | C5 | C6 | 69.5° | 135.3° |
| F3 | S1 | C5 | C4 | 110.9° | 45.0° |
| F3 | S1 | C5 | F4 | 88.1° | 90.0° |
| F3 | S1 | C5 | F7 | 89.8° | 90.0° |
| F3 | S1 | C5 | F5 | 23.8° | 88.9° |
| F3 | S1 | C5 | F6 | 179.3° | 180.0° |
| F3 | S1 | F4 | F7 | 22.5° | 9.1° |
| F3 | S1 | F4 | F5 | 88.3° | 90.0° |
| F3 | S1 | F4 | F6 | 180.0° | 180.0° |
| F3 | S1 | F7 | F5 | 88.2° | 90.0° |
| F3 | S1 | F7 | F6 | 180.0° | 180.0° |
| F3 | S1 | F5 | F6 | 179.3° | 180.0° |
| C6 | C5 | C4 | S1 | 179.6° | 179.7° |
| C6 | C5 | S1 | F4 | 157.5° | 134.7° |
| C6 | C5 | S1 | F7 | 20.3° | 45.3° |
| C6 | C5 | S1 | F5 | 93.3° | 46.4° |
| C6 | C5 | S1 | F6 | 111.2° | 44.7° |
| C6 | C5 | C4 | H1 | 179.3° | 179.7° |
| C5 | C6 | C1 | H4 | 176.5° | 180.0° |
| C4 | C5 | S1 | F4 | 22.8° | 45.0° |
| C4 | C5 | S1 | F7 | 159.3° | 135.0° |
| C4 | C5 | S1 | F5 | 87.1° | 133.9° |
| C4 | C5 | S1 | F6 | 68.4° | 135.0° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 178.6° | 179.8° |
| C5 | S1 | F4 | F7 | 112.6° | 99.1° |
| C5 | S1 | F4 | F5 | 178.4° | 180.0° |
| C5 | S1 | F4 | F6 | 89.8° | 90.0° |
| C5 | S1 | F7 | F5 | 178.4° | 180.0° |
| C5 | S1 | F7 | F6 | 89.9° | 90.0° |
| C5 | S1 | F5 | F6 | 155.5° | 91.1° |
| S1 | C5 | C4 | H1 | 0.4° | 0.0° |
| S1 | C5 | C6 | H3 | 1.8° | 0.1° |
| F4 | S1 | F7 | F5 | 65.8° | 80.9° |
| F4 | S1 | F7 | F6 | 157.6° | 170.9° |
| F4 | S1 | F5 | F6 | 91.2° | 90.0° |
| F7 | S1 | F5 | F6 | 90.9° | 90.0° |
| H1 | C4 | C3 | H2 | 0.8° | 0.0° |
| H3 | C6 | C1 | H4 | 3.5° | 0.1° |
| H7 | C10 | H8 | H9 | 120.0° | 120.1° |
| H10 | C14 | H11 | H12 | 120.0° | 120.1° |
