H5N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.78Å | |
| O4 | C21 | sing | 1.43Å | 1.43Å | |
| N6 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| N6 | N1 | sing | 1.29Å | 1.36Å | Aromatic |
| N5 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
| F1 | C16 | sing | 1.35Å | 1.34Å | |
| C8 | S1 | sing | 1.81Å | 1.83Å | |
| C8 | C21 | sing | 1.53Å | 1.53Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | C21 | sing | 1.53Å | 1.54Å | |
| C12 | N1 | sing | 1.46Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.35Å | 1.31Å | Aromatic |
| C9 | O1 | sing | 1.43Å | 1.44Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.46Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| F2 | C17 | sing | 1.35Å | 1.35Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.47Å | 1.39Å | Aromatic |
| N4 | N3 | doub | 1.12Å | 1.13Å | |
| C20 | F4 | sing | 1.35Å | 1.34Å | |
| C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.39Å | Aromatic |
| C18 | N2 | sing | 1.32Å | 1.43Å | |
| N3 | N2 | doub | 1.12Å | 1.25Å | |
| C19 | F3 | sing | 1.35Å | 1.35Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C5 | 121.6° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C5 | C2 | C3 | 117.6° | 120.2° |
| C2 | C5 | C6 | 121.5° | 120.0° |
| C2 | C5 | H6 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.7° | 120.1° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | H6 | 119.2° | 120.0° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C3 | C4 | C7 | 120.3° | 119.9° |
| C3 | C4 | H5 | 119.8° | 120.1° |
| C4 | C3 | H4 | 119.2° | 119.9° |
| C6 | C7 | C4 | 118.6° | 119.8° |
| C6 | C7 | S1 | 122.1° | 120.1° |
| C7 | C6 | H7 | 119.8° | 120.0° |
| C4 | C7 | S1 | 119.3° | 120.1° |
| C7 | C4 | H5 | 119.9° | 120.0° |
| C7 | S1 | C8 | 104.6° | 103.0° |
| O4 | C21 | C8 | 108.3° | 109.5° |
| O4 | C21 | C12 | 112.4° | 109.6° |
| O4 | C21 | H15 | 110.2° | 109.5° |
| C21 | O4 | H18 | 109.5° | 114.0° |
| N5 | N6 | N1 | 108.0° | 110.9° |
| N6 | N5 | C14 | 108.0° | 108.7° |
| N6 | N1 | C12 | 120.1° | 125.7° |
| N6 | N1 | C13 | 109.7° | 108.6° |
| N5 | C14 | C13 | 107.6° | 105.9° |
| N5 | C14 | C15 | 121.5° | 127.0° |
| F1 | C16 | C15 | 119.0° | 119.6° |
| F1 | C16 | C17 | 119.4° | 119.6° |
| S1 | C8 | C21 | 110.8° | 109.5° |
| S1 | C8 | O1 | 109.8° | 109.5° |
| S1 | C8 | H8 | 105.2° | 109.5° |
| C21 | C8 | O1 | 112.6° | 109.4° |
| C8 | C21 | C12 | 108.1° | 109.2° |
| C21 | C8 | H8 | 108.4° | 109.5° |
| C8 | C21 | H15 | 108.9° | 109.5° |
| C8 | O1 | C9 | 113.1° | 114.1° |
| O1 | C8 | H8 | 109.7° | 109.5° |
| C21 | C12 | N1 | 111.4° | 109.6° |
| C21 | C12 | C11 | 110.1° | 109.0° |
| C12 | C21 | H15 | 108.8° | 109.5° |
| C21 | C12 | H13 | 107.0° | 109.5° |
| N1 | C12 | C11 | 113.2° | 109.6° |
| C12 | N1 | C13 | 130.3° | 125.7° |
| N1 | C12 | H13 | 107.8° | 109.5° |
| C12 | C11 | C9 | 109.7° | 109.2° |
| C12 | C11 | O3 | 110.9° | 109.5° |
| C12 | C11 | H12 | 108.7° | 109.5° |
| C11 | C12 | H13 | 107.1° | 109.6° |
| N1 | C13 | C14 | 106.7° | 105.8° |
| N1 | C13 | H14 | 126.6° | 127.1° |
| O1 | C9 | C11 | 109.0° | 109.5° |
| O1 | C9 | C10 | 107.5° | 109.5° |
| O1 | C9 | H9 | 109.7° | 109.5° |
| C11 | C9 | C10 | 113.5° | 109.5° |
| C9 | C11 | O3 | 108.8° | 109.5° |
| C9 | C11 | H12 | 108.6° | 109.6° |
| C11 | C9 | H9 | 108.4° | 109.5° |
| C9 | C10 | O2 | 111.6° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.4° |
| C9 | C10 | H11 | 108.9° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C13 | C14 | C15 | 130.8° | 127.0° |
| C14 | C13 | H14 | 126.7° | 127.1° |
| C14 | C15 | C16 | 121.6° | 119.2° |
| C14 | C15 | C20 | 121.4° | 119.2° |
| C15 | C16 | C17 | 121.7° | 120.8° |
| C16 | C15 | C20 | 117.0° | 121.6° |
| C16 | C17 | F2 | 118.1° | 120.4° |
| C16 | C17 | C18 | 121.5° | 119.1° |
| F2 | C17 | C18 | 120.4° | 120.5° |
| O3 | C11 | H12 | 110.1° | 109.5° |
| C11 | O3 | H17 | 109.5° | 114.0° |
| O2 | C10 | H10 | 109.0° | 109.5° |
| O2 | C10 | H11 | 109.0° | 109.5° |
| C10 | O2 | H16 | 109.5° | 114.0° |
| C15 | C20 | F4 | 118.4° | 119.7° |
| C15 | C20 | C19 | 121.8° | 120.7° |
| C17 | C18 | C19 | 116.5° | 118.6° |
| C17 | C18 | N2 | 124.6° | 120.7° |
| N4 | N3 | N2 | 171.9° | 180.0° |
| F4 | C20 | C19 | 119.9° | 119.6° |
| C20 | C19 | C18 | 121.6° | 119.2° |
| C20 | C19 | F3 | 118.8° | 120.4° |
| C19 | C18 | N2 | 118.9° | 120.7° |
| C18 | C19 | F3 | 119.6° | 120.4° |
| C18 | N2 | N3 | 119.5° | 120.0° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C5 | C3 | 179.9° | 179.2° |
| C1 | C2 | C5 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C5 | H6 | 0.1° | 0.5° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.3° |
| C2 | C5 | C6 | H6 | 180.0° | 179.5° |
| C5 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C5 | C6 | C7 | 0.1° | 0.5° |
| C2 | C5 | C6 | H7 | 179.9° | 180.0° |
| C5 | C2 | C1 | H3 | 90.1° | 90.0° |
| C5 | C2 | C1 | H1 | 149.9° | 150.0° |
| C5 | C2 | C1 | H2 | 30.0° | 30.0° |
| C5 | C2 | C3 | H4 | 179.9° | 179.5° |
| C3 | C2 | C5 | C6 | 0.2° | 0.8° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 0.2° | 0.1° |
| C2 | C3 | C4 | H5 | 179.8° | 179.7° |
| C3 | C2 | C5 | H6 | 179.8° | 179.7° |
| C3 | C2 | C1 | H3 | 90.0° | 90.8° |
| C3 | C2 | C1 | H1 | 30.0° | 29.2° |
| C3 | C2 | C1 | H2 | 150.0° | 149.2° |
| C5 | C6 | C7 | H7 | 180.0° | 179.5° |
| C5 | C6 | C7 | C4 | 0.4° | 0.0° |
| C5 | C6 | C7 | S1 | 179.8° | 180.0° |
| C3 | C4 | C7 | C6 | 0.4° | 0.3° |
| C3 | C4 | C7 | H5 | 180.0° | 179.7° |
| C3 | C4 | C7 | S1 | 179.7° | 179.7° |
| C6 | C7 | C4 | S1 | 179.9° | 179.9° |
| C6 | C7 | S1 | C8 | 1.2° | 0.0° |
| C6 | C7 | C4 | H5 | 179.6° | 180.0° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C4 | C7 | S1 | C8 | 178.7° | 180.0° |
| C4 | C7 | C6 | H7 | 179.6° | 179.5° |
| C7 | C4 | C3 | H4 | 179.8° | 180.0° |
| C7 | S1 | C8 | C21 | 150.4° | 175.0° |
| C7 | S1 | C8 | O1 | 84.6° | 65.1° |
| S1 | C7 | C4 | H5 | 0.3° | 0.1° |
| S1 | C7 | C6 | H7 | 0.2° | 0.5° |
| C7 | S1 | C8 | H8 | 33.5° | 55.0° |
| O4 | C21 | C8 | S1 | 58.9° | 62.4° |
| O4 | C21 | C8 | C12 | 122.1° | 120.0° |
| O4 | C21 | C8 | H15 | 119.8° | 120.1° |
| O4 | C21 | C8 | O1 | 177.7° | 177.6° |
| O4 | C21 | C12 | H15 | 122.3° | 120.2° |
| O4 | C21 | C12 | N1 | 60.0° | 63.2° |
| O4 | C21 | C12 | C11 | 173.6° | 176.9° |
| O4 | C21 | C8 | H8 | 56.0° | 57.6° |
| O4 | C21 | C12 | H13 | 57.6° | 57.0° |
| N5 | N6 | N1 | C12 | 179.7° | 179.8° |
| N5 | N6 | N1 | C13 | 0.1° | 0.5° |
| N6 | N5 | C14 | C13 | 1.0° | 0.3° |
| N6 | N5 | C14 | C15 | 179.7° | 179.8° |
| N1 | N6 | N5 | C14 | 0.6° | 0.5° |
| N6 | N1 | C12 | C21 | 109.5° | 144.7° |
| N6 | N1 | C12 | C13 | 179.5° | 179.7° |
| N6 | N1 | C12 | C11 | 125.8° | 95.8° |
| N6 | N1 | C13 | C14 | 0.5° | 0.3° |
| N6 | N1 | C13 | H14 | 179.5° | 179.7° |
| N6 | N1 | C12 | H13 | 7.6° | 24.5° |
| N5 | C14 | C13 | N1 | 0.9° | 0.0° |
| N5 | C14 | C13 | C15 | 178.6° | 180.0° |
| N5 | C14 | C15 | C16 | 28.5° | 179.7° |
| N5 | C14 | C15 | C20 | 150.7° | 0.0° |
| N5 | C14 | C13 | H14 | 179.1° | 180.0° |
| F1 | C16 | C15 | C14 | 0.9° | 0.3° |
| F1 | C16 | C15 | C17 | 178.9° | 179.9° |
| F1 | C16 | C17 | F2 | 1.0° | 0.2° |
| F1 | C16 | C15 | C20 | 179.9° | 180.0° |
| F1 | C16 | C17 | C18 | 179.9° | 179.6° |
| S1 | C8 | C21 | O1 | 123.4° | 120.0° |
| S1 | C8 | C21 | H8 | 115.0° | 120.0° |
| S1 | C8 | O1 | H8 | 115.2° | 120.1° |
| S1 | C8 | C21 | C12 | 179.0° | 177.6° |
| S1 | C8 | O1 | C9 | 175.6° | 178.9° |
| S1 | C8 | C21 | H15 | 60.9° | 57.7° |
| C21 | C8 | O1 | H8 | 120.8° | 120.0° |
| C8 | C21 | C12 | H15 | 118.2° | 119.9° |
| C8 | C21 | C12 | N1 | 179.5° | 176.8° |
| C8 | C21 | C12 | C11 | 54.1° | 56.9° |
| C21 | C8 | O1 | C9 | 60.5° | 61.1° |
| C8 | C21 | C12 | H13 | 61.9° | 63.0° |
| C8 | C21 | O4 | H18 | 180.0° | 60.0° |
| O1 | C8 | C21 | C12 | 55.6° | 57.6° |
| C8 | O1 | C9 | C11 | 60.3° | 61.1° |
| C8 | O1 | C9 | C10 | 176.3° | 178.8° |
| O1 | C8 | C21 | H15 | 62.5° | 62.3° |
| C8 | O1 | C9 | H9 | 58.3° | 58.9° |
| C21 | C12 | N1 | C11 | 124.7° | 119.6° |
| C21 | C12 | N1 | H13 | 117.1° | 120.2° |
| C21 | C12 | C11 | H13 | 116.0° | 119.9° |
| C21 | C12 | N1 | C13 | 70.0° | 35.0° |
| C21 | C12 | C11 | C9 | 56.8° | 56.9° |
| C21 | C12 | C11 | O3 | 63.4° | 62.9° |
| C12 | C21 | C8 | H8 | 66.0° | 62.4° |
| C21 | C12 | C11 | H12 | 175.5° | 177.0° |
| C12 | C21 | O4 | H18 | 60.6° | 179.7° |
| N1 | C12 | C11 | H13 | 118.6° | 120.2° |
| N1 | C12 | C11 | C9 | 177.8° | 176.8° |
| C12 | N1 | C13 | C14 | 179.0° | 180.0° |
| N1 | C12 | C11 | O3 | 62.1° | 57.0° |
| C12 | N1 | C13 | H14 | 1.0° | 0.0° |
| N1 | C12 | C21 | H15 | 62.3° | 57.0° |
| N1 | C12 | C11 | H12 | 59.1° | 63.1° |
| C11 | C12 | N1 | C13 | 54.7° | 84.6° |
| C12 | C11 | C9 | O1 | 58.1° | 57.6° |
| C12 | C11 | C9 | O3 | 121.4° | 119.9° |
| C12 | C11 | C9 | H12 | 118.7° | 120.0° |
| C12 | C11 | C9 | C10 | 177.8° | 177.6° |
| C12 | C11 | O3 | H12 | 120.3° | 120.1° |
| C11 | C12 | C21 | H15 | 64.1° | 62.9° |
| C12 | C11 | C9 | H9 | 61.3° | 62.4° |
| C12 | C11 | O3 | H17 | 180.0° | 179.8° |
| N1 | C13 | C14 | H14 | 180.0° | 180.0° |
| N1 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | N1 | C12 | H13 | 172.9° | 155.1° |
| O1 | C9 | C11 | C10 | 119.7° | 120.0° |
| O1 | C9 | C11 | H9 | 119.4° | 120.0° |
| O1 | C9 | C10 | H9 | 118.7° | 120.0° |
| O1 | C9 | C11 | O3 | 63.3° | 62.3° |
| O1 | C9 | C10 | O2 | 62.1° | 65.0° |
| C9 | O1 | C8 | H8 | 60.4° | 58.8° |
| O1 | C9 | C10 | H10 | 177.6° | 175.0° |
| O1 | C9 | C10 | H11 | 58.2° | 55.0° |
| O1 | C9 | C11 | H12 | 176.8° | 177.6° |
| C11 | C9 | C10 | H9 | 120.8° | 120.0° |
| C9 | C11 | O3 | H12 | 118.9° | 120.2° |
| C11 | C9 | C10 | O2 | 177.3° | 175.0° |
| C11 | C9 | C10 | H10 | 57.0° | 55.0° |
| C11 | C9 | C10 | H11 | 62.3° | 65.0° |
| C9 | C11 | C12 | H13 | 59.2° | 63.0° |
| C9 | C11 | O3 | H17 | 59.3° | 60.2° |
| C10 | C9 | C11 | O3 | 56.4° | 57.7° |
| C9 | C10 | O2 | H10 | 120.3° | 120.0° |
| C9 | C10 | O2 | H11 | 120.3° | 120.0° |
| C9 | C10 | H10 | H11 | 119.0° | 120.0° |
| C10 | C9 | C11 | H12 | 63.5° | 62.4° |
| C9 | C10 | O2 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 153.1° | 0.3° |
| C13 | C14 | C15 | C20 | 27.7° | 180.0° |
| C14 | C15 | C16 | C20 | 179.2° | 179.7° |
| C14 | C15 | C16 | C17 | 179.8° | 179.8° |
| C14 | C15 | C20 | F4 | 0.5° | 0.0° |
| C14 | C15 | C20 | C19 | 179.9° | 180.0° |
| C15 | C14 | C13 | H14 | 0.5° | 0.0° |
| C15 | C16 | C17 | F2 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 1.2° | 0.4° |
| C16 | C15 | C20 | F4 | 179.7° | 179.7° |
| C16 | C15 | C20 | C19 | 0.7° | 0.3° |
| C16 | C17 | F2 | C18 | 178.9° | 179.3° |
| C17 | C16 | C15 | C20 | 1.0° | 0.1° |
| C16 | C17 | C18 | C19 | 1.0° | 0.6° |
| C16 | C17 | C18 | N2 | 180.0° | 180.0° |
| F2 | C17 | C18 | C19 | 179.9° | 180.0° |
| F2 | C17 | C18 | N2 | 1.2° | 0.6° |
| O3 | C11 | C12 | H13 | 179.3° | 177.2° |
| O3 | C11 | C9 | H9 | 177.3° | 177.7° |
| O2 | C10 | H10 | H11 | 119.1° | 120.0° |
| O2 | C10 | C9 | H9 | 56.5° | 55.0° |
| C15 | C20 | F4 | C19 | 179.6° | 180.0° |
| C15 | C20 | C19 | C18 | 0.6° | 0.0° |
| C15 | C20 | C19 | F3 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.4° |
| C17 | C18 | C19 | N2 | 179.0° | 179.4° |
| C17 | C18 | N2 | N3 | 10.5° | 180.0° |
| C17 | C18 | C19 | F3 | 179.0° | 179.6° |
| N4 | N3 | N2 | C18 | 0.7° | 7.3° |
| F4 | C20 | C19 | C18 | 179.8° | 179.9° |
| F4 | C20 | C19 | F3 | 0.4° | 0.0° |
| C20 | C19 | C18 | F3 | 179.8° | 180.0° |
| C20 | C19 | C18 | N2 | 179.8° | 179.8° |
| C19 | C18 | N2 | N3 | 168.5° | 0.6° |
| N2 | C18 | C19 | F3 | 0.0° | 0.2° |
| H5 | C4 | C3 | H4 | 0.2° | 0.3° |
| H6 | C5 | C6 | H7 | 0.1° | 0.5° |
| H8 | C8 | C21 | H15 | 175.9° | 177.7° |
| H10 | C10 | C9 | H9 | 63.8° | 65.0° |
| H10 | C10 | O2 | H16 | 59.7° | 60.0° |
| H11 | C10 | C9 | H9 | 176.9° | 175.0° |
| H11 | C10 | O2 | H16 | 59.7° | 60.0° |
| H15 | C21 | C12 | H13 | 179.9° | 177.1° |
| H15 | C21 | O4 | H18 | 61.0° | 60.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
| H12 | C11 | C12 | H13 | 59.5° | 57.1° |
| H12 | C11 | C9 | H9 | 57.4° | 57.6° |
| H12 | C11 | O3 | H17 | 59.7° | 60.0° |
