R05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C19 | sing | 1.35Å | 1.35Å | |
| C19 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | F1 | sing | 1.35Å | 1.35Å | |
| C13 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | C12 | sing | 1.38Å | 1.31Å | |
| N6 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C12 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 118.5° | 120.0° |
| C18 | C19 | F2 | 119.1° | 120.0° |
| C18 | C19 | C14 | 122.6° | 120.0° |
| C19 | C18 | H16 | 120.7° | 120.0° |
| C18 | C17 | C16 | 121.2° | 120.0° |
| C18 | C17 | H15 | 119.4° | 120.0° |
| C17 | C18 | H16 | 120.7° | 120.0° |
| F2 | C19 | C14 | 118.3° | 120.0° |
| C19 | C14 | C15 | 116.7° | 120.0° |
| C19 | C14 | C13 | 121.9° | 120.1° |
| C17 | C16 | C15 | 118.3° | 120.1° |
| C17 | C16 | H14 | 120.8° | 120.0° |
| C16 | C17 | H15 | 119.4° | 119.9° |
| C16 | C15 | C14 | 122.7° | 119.9° |
| C16 | C15 | F1 | 119.6° | 120.0° |
| C15 | C16 | H14 | 120.9° | 120.0° |
| C15 | C14 | C13 | 121.4° | 120.0° |
| C14 | C15 | F1 | 117.6° | 120.1° |
| C14 | C13 | N5 | 110.1° | 109.5° |
| C14 | C13 | H12 | 109.3° | 109.5° |
| C14 | C13 | H13 | 109.3° | 109.4° |
| C13 | N5 | C12 | 122.8° | 120.0° |
| C13 | N5 | H11 | 106.0° | 119.9° |
| N5 | C13 | H12 | 109.3° | 109.5° |
| N5 | C13 | H13 | 109.3° | 109.4° |
| N5 | C12 | N6 | 118.2° | 120.9° |
| N5 | C12 | C4 | 121.3° | 120.8° |
| C12 | N5 | H11 | 106.0° | 120.1° |
| C12 | N6 | C2 | 119.8° | 121.0° |
| N6 | C12 | C4 | 120.5° | 118.4° |
| N6 | C2 | C1 | 118.3° | 118.7° |
| N6 | C2 | N1 | 124.2° | 122.7° |
| C1 | C2 | N1 | 117.5° | 118.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C12 | C4 | C3 | 114.8° | 118.7° |
| C12 | C4 | C5 | 138.8° | 135.1° |
| C11 | C10 | N4 | 123.0° | 121.0° |
| C10 | C11 | C7 | 119.1° | 119.2° |
| C11 | C10 | H9 | 118.5° | 119.5° |
| C10 | C11 | H10 | 120.5° | 120.4° |
| C10 | N4 | C9 | 117.9° | 121.9° |
| N4 | C10 | H9 | 118.5° | 119.5° |
| C2 | N1 | C3 | 116.7° | 120.7° |
| C11 | C7 | C5 | 122.2° | 120.9° |
| C11 | C7 | C8 | 118.6° | 118.3° |
| C7 | C11 | H10 | 120.5° | 120.4° |
| C3 | C4 | C5 | 106.4° | 106.2° |
| C4 | C3 | N1 | 124.0° | 118.6° |
| C4 | C3 | N2 | 108.5° | 107.4° |
| C4 | C5 | C7 | 130.2° | 126.8° |
| C4 | C5 | C6 | 105.9° | 106.4° |
| N1 | C3 | N2 | 127.4° | 134.1° |
| N4 | C9 | C8 | 122.1° | 120.8° |
| N4 | C9 | N3 | 118.1° | 119.6° |
| C5 | C7 | C8 | 119.1° | 120.9° |
| C7 | C5 | C6 | 123.9° | 126.8° |
| C7 | C8 | C9 | 119.2° | 118.9° |
| C7 | C8 | H6 | 120.4° | 120.5° |
| C3 | N2 | C6 | 108.4° | 110.3° |
| C3 | N2 | H5 | 125.8° | 124.8° |
| C5 | C6 | N2 | 110.8° | 109.7° |
| C5 | C6 | H4 | 124.6° | 125.1° |
| N2 | C6 | H4 | 124.6° | 125.2° |
| C6 | N2 | H5 | 125.8° | 124.8° |
| C8 | C9 | N3 | 119.8° | 119.6° |
| C9 | C8 | H6 | 120.4° | 120.6° |
| C9 | N3 | H7 | 109.5° | 120.0° |
| C9 | N3 | H8 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H7 | N3 | H8 | 109.5° | 119.9° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 180.0° | 179.4° |
| C18 | C19 | F2 | C14 | 179.0° | 179.4° |
| C19 | C18 | C17 | C16 | 0.6° | 0.4° |
| C18 | C19 | C14 | C15 | 2.8° | 0.6° |
| C18 | C19 | C14 | C13 | 179.0° | 179.7° |
| C19 | C18 | C17 | H15 | 179.4° | 179.8° |
| C17 | C18 | C19 | F2 | 178.8° | 180.0° |
| C17 | C18 | C19 | C14 | 2.2° | 0.6° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H14 | 179.6° | 180.0° |
| F2 | C19 | C14 | C15 | 178.2° | 180.0° |
| F2 | C19 | C14 | C13 | 0.0° | 0.3° |
| F2 | C19 | C18 | H16 | 1.2° | 0.6° |
| C19 | C14 | C15 | C16 | 1.9° | 0.3° |
| C19 | C14 | C15 | C13 | 178.2° | 179.7° |
| C19 | C14 | C15 | F1 | 179.9° | 179.7° |
| C19 | C14 | C13 | N5 | 107.9° | 90.3° |
| C19 | C14 | C13 | H12 | 132.0° | 149.7° |
| C19 | C14 | C13 | H13 | 12.2° | 29.6° |
| C14 | C19 | C18 | H16 | 177.8° | 180.0° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | F1 | 178.5° | 180.0° |
| C16 | C17 | C18 | H16 | 179.5° | 179.7° |
| C16 | C15 | C14 | F1 | 178.2° | 180.0° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C15 | C16 | C17 | H15 | 179.7° | 179.9° |
| C15 | C14 | C13 | N5 | 70.2° | 90.0° |
| C15 | C14 | C13 | H12 | 49.9° | 30.0° |
| C15 | C14 | C13 | H13 | 169.6° | 150.0° |
| C14 | C15 | C16 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | F1 | 1.7° | 0.0° |
| C14 | C13 | N5 | H12 | 120.1° | 120.0° |
| C14 | C13 | N5 | H13 | 120.1° | 119.9° |
| C14 | C13 | N5 | C12 | 169.5° | 180.0° |
| C14 | C13 | N5 | H11 | 47.7° | 0.0° |
| C14 | C13 | H12 | H13 | 119.7° | 120.0° |
| F1 | C15 | C16 | H14 | 1.5° | 0.0° |
| C13 | N5 | C12 | H11 | 121.8° | 180.0° |
| C13 | N5 | C12 | N6 | 23.5° | 0.2° |
| C13 | N5 | C12 | C4 | 156.4° | 180.0° |
| N5 | C13 | H12 | H13 | 119.7° | 120.0° |
| N5 | C12 | N6 | C4 | 179.9° | 179.8° |
| N5 | C12 | N6 | C2 | 179.8° | 179.8° |
| N5 | C12 | C4 | C3 | 179.9° | 180.0° |
| N5 | C12 | C4 | C5 | 1.3° | 0.0° |
| C12 | N5 | C13 | H12 | 70.4° | 60.0° |
| C12 | N5 | C13 | H13 | 49.4° | 60.0° |
| C12 | N6 | C2 | C1 | 179.6° | 179.8° |
| C12 | N6 | C2 | N1 | 0.2° | 0.5° |
| N6 | C12 | C4 | C3 | 0.2° | 0.2° |
| N6 | C12 | C4 | C5 | 178.8° | 179.8° |
| N6 | C12 | N5 | H11 | 98.3° | 179.8° |
| N6 | C2 | C1 | N1 | 179.8° | 179.7° |
| C2 | N6 | C12 | C4 | 0.3° | 0.4° |
| N6 | C2 | N1 | C3 | 0.7° | 0.3° |
| N6 | C2 | C1 | H1 | 0.0° | 90.3° |
| N6 | C2 | C1 | H2 | 120.0° | 29.8° |
| N6 | C2 | C1 | H3 | 120.0° | 149.7° |
| C1 | C2 | N1 | C3 | 179.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C12 | C4 | C3 | C5 | 179.0° | 180.0° |
| C12 | C4 | C3 | N1 | 0.3° | 0.1° |
| C12 | C4 | C5 | C7 | 2.0° | 0.0° |
| C12 | C4 | C3 | N2 | 179.3° | 180.0° |
| C12 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C12 | N5 | H11 | 81.8° | 0.0° |
| C11 | C10 | N4 | H9 | 180.0° | 179.6° |
| C10 | C11 | C7 | H10 | 180.0° | 179.6° |
| C11 | C10 | N4 | C9 | 0.8° | 0.2° |
| C10 | C11 | C7 | C5 | 178.4° | 179.8° |
| C10 | C11 | C7 | C8 | 1.0° | 0.4° |
| N4 | C10 | C11 | C7 | 0.1° | 0.4° |
| C10 | N4 | C9 | C8 | 0.5° | 0.0° |
| C10 | N4 | C9 | N3 | 179.3° | 180.0° |
| N4 | C10 | C11 | H10 | 179.9° | 180.0° |
| C2 | N1 | C3 | C4 | 0.7° | 0.0° |
| C2 | N1 | C3 | N2 | 179.5° | 180.0° |
| N1 | C2 | C1 | H1 | 179.9° | 90.0° |
| N1 | C2 | C1 | H2 | 60.2° | 150.0° |
| N1 | C2 | C1 | H3 | 59.8° | 30.1° |
| C11 | C7 | C5 | C4 | 28.6° | 50.3° |
| C11 | C7 | C5 | C8 | 177.4° | 179.7° |
| C11 | C7 | C5 | C6 | 152.7° | 129.7° |
| C11 | C7 | C8 | C9 | 1.3° | 0.2° |
| C11 | C7 | C8 | H6 | 178.7° | 179.8° |
| C7 | C11 | C10 | H9 | 179.9° | 180.0° |
| C4 | C3 | N1 | N2 | 178.8° | 180.0° |
| C3 | C4 | C5 | C7 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | N2 | C6 | 0.0° | 0.0° |
| C4 | C3 | N2 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | N1 | 178.8° | 180.0° |
| C4 | C5 | C7 | C6 | 178.7° | 180.0° |
| C4 | C5 | C7 | C8 | 154.1° | 130.0° |
| C5 | C4 | C3 | N2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H4 | 179.5° | 179.9° |
| N1 | C3 | N2 | C6 | 179.0° | 180.0° |
| N1 | C3 | N2 | H5 | 1.0° | 0.0° |
| N4 | C9 | C8 | C7 | 0.6° | 0.0° |
| N4 | C9 | C8 | N3 | 179.8° | 180.0° |
| N4 | C9 | C8 | H6 | 179.4° | 180.0° |
| N4 | C9 | N3 | H7 | 0.0° | 180.0° |
| N4 | C9 | N3 | H8 | 120.0° | 0.0° |
| C9 | N4 | C10 | H9 | 179.2° | 179.8° |
| C7 | C5 | C6 | N2 | 179.5° | 179.9° |
| C5 | C7 | C8 | C9 | 178.8° | 180.0° |
| C7 | C5 | C6 | H4 | 0.5° | 0.0° |
| C5 | C7 | C8 | H6 | 1.2° | 0.1° |
| C5 | C7 | C11 | H10 | 1.6° | 0.3° |
| C8 | C7 | C5 | C6 | 24.6° | 50.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | N3 | 179.6° | 180.0° |
| C8 | C7 | C11 | H10 | 179.0° | 180.0° |
| C3 | N2 | C6 | C5 | 0.4° | 0.0° |
| C3 | N2 | C6 | H5 | 180.0° | 179.9° |
| C3 | N2 | C6 | H4 | 179.6° | 179.9° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C5 | C6 | N2 | H5 | 179.6° | 180.0° |
| C8 | C9 | N3 | H7 | 179.8° | 0.0° |
| C8 | C9 | N3 | H8 | 60.2° | 180.0° |
| N3 | C9 | C8 | H6 | 0.4° | 0.0° |
| C9 | N3 | H7 | H8 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | N2 | H5 | 0.4° | 0.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.4° |
| H11 | N5 | C13 | H12 | 167.8° | 120.0° |
| H11 | N5 | C13 | H13 | 72.4° | 120.0° |
| H14 | C16 | C17 | H15 | 0.3° | 0.1° |
| H15 | C17 | C18 | H16 | 0.6° | 0.4° |
