H3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.30Å | 1.33Å | |
| C5 | C2 | sing | 1.49Å | 1.52Å | |
| C4 | S | sing | 1.76Å | 1.67Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.45Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.68Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.28Å | 1.27Å | |
| C3 | N2 | sing | 1.38Å | 1.34Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.36Å | |
| O | C12 | doub | 1.22Å | 1.22Å | |
| N3 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.43Å | 1.29Å | |
| C18 | N5 | trip | 1.14Å | 1.16Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | C10 | 119.5° | 119.9° |
| F | C11 | C6 | 120.3° | 120.0° |
| C4 | C5 | C2 | 120.9° | 125.3° |
| C5 | C4 | S | 118.6° | 122.4° |
| C4 | C5 | H11 | 119.5° | 117.4° |
| C5 | C4 | H13 | 120.7° | 118.8° |
| C5 | C2 | C1 | 108.2° | 108.4° |
| C5 | C2 | C6 | 108.0° | 108.6° |
| C5 | C2 | N1 | 112.2° | 114.1° |
| C2 | C5 | H11 | 119.6° | 117.3° |
| C4 | S | C3 | 106.6° | 100.5° |
| S | C4 | H13 | 120.7° | 118.8° |
| C10 | C11 | C6 | 120.2° | 120.1° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| C11 | C10 | H7 | 120.0° | 120.0° |
| C11 | C6 | C2 | 122.1° | 120.0° |
| C11 | C6 | C7 | 116.8° | 120.1° |
| C1 | C2 | C6 | 109.0° | 108.5° |
| C1 | C2 | N1 | 109.1° | 108.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | H6 | 119.8° | 120.1° |
| C9 | C10 | H7 | 120.0° | 120.0° |
| C6 | C2 | N1 | 110.3° | 108.6° |
| C2 | C6 | C7 | 121.1° | 119.9° |
| C2 | N1 | C3 | 124.3° | 126.6° |
| C6 | C7 | C8 | 121.7° | 119.9° |
| C6 | C7 | H5 | 119.1° | 120.1° |
| S | C3 | N1 | 121.1° | 123.0° |
| S | C3 | N2 | 119.7° | 118.5° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C9 | C8 | N3 | 122.6° | 120.0° |
| C8 | C9 | H6 | 119.7° | 120.0° |
| N1 | C3 | N2 | 119.2° | 118.5° |
| C3 | N2 | H15 | 120.0° | 120.0° |
| C3 | N2 | H16 | 120.0° | 120.0° |
| C7 | C8 | N3 | 116.7° | 120.0° |
| C8 | C7 | H5 | 119.1° | 120.0° |
| C8 | N3 | C12 | 127.5° | 120.0° |
| C8 | N3 | H4 | 116.3° | 120.0° |
| O | C12 | N3 | 124.0° | 120.0° |
| O | C12 | C13 | 119.6° | 120.0° |
| N3 | C12 | C13 | 116.4° | 120.0° |
| C12 | N3 | H4 | 116.3° | 120.0° |
| C12 | C13 | C17 | 121.0° | 119.6° |
| C12 | C13 | N4 | 118.7° | 119.5° |
| C17 | C13 | N4 | 120.3° | 120.9° |
| C13 | C17 | C16 | 118.9° | 119.2° |
| C13 | C17 | H3 | 120.6° | 120.4° |
| C13 | N4 | C14 | 121.7° | 121.8° |
| C17 | C16 | C15 | 119.6° | 118.3° |
| C17 | C16 | H2 | 120.2° | 120.9° |
| C16 | C17 | H3 | 120.5° | 120.3° |
| N4 | C14 | C15 | 120.0° | 120.7° |
| N4 | C14 | H1 | 120.0° | 119.7° |
| C16 | C15 | C14 | 119.5° | 119.1° |
| C16 | C15 | C18 | 120.6° | 120.5° |
| C15 | C16 | H2 | 120.2° | 120.8° |
| C14 | C15 | C18 | 119.9° | 120.5° |
| C15 | C14 | H1 | 120.0° | 119.6° |
| C15 | C18 | N5 | 176.8° | 180.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H15 | N2 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | C10 | C6 | 179.9° | 179.8° |
| F | C11 | C10 | C9 | 179.9° | 180.0° |
| F | C11 | C6 | C2 | 0.7° | 0.2° |
| F | C11 | C6 | C7 | 180.0° | 180.0° |
| F | C11 | C10 | H7 | 0.0° | 0.0° |
| C4 | C5 | C2 | H11 | 180.0° | 179.9° |
| C5 | C4 | S | H13 | 180.0° | 179.9° |
| C4 | C5 | C2 | C1 | 165.4° | 96.9° |
| C4 | C5 | C2 | C6 | 76.8° | 145.4° |
| C4 | C5 | C2 | N1 | 45.0° | 24.1° |
| C5 | C4 | S | C3 | 7.9° | 19.5° |
| C2 | C5 | C4 | S | 26.4° | 0.3° |
| C5 | C2 | C6 | C11 | 62.5° | 55.4° |
| C5 | C2 | C1 | C6 | 117.2° | 117.8° |
| C5 | C2 | C1 | N1 | 122.3° | 124.4° |
| C5 | C2 | C6 | N1 | 122.9° | 124.6° |
| C5 | C2 | C6 | C7 | 116.8° | 124.8° |
| C5 | C2 | N1 | C3 | 24.5° | 24.5° |
| C5 | C2 | C1 | H8 | 180.0° | 177.8° |
| C5 | C2 | C1 | H9 | 60.0° | 62.2° |
| C5 | C2 | C1 | H10 | 60.0° | 57.7° |
| C2 | C5 | C4 | H13 | 153.7° | 179.6° |
| C4 | S | C3 | N1 | 27.3° | 19.6° |
| C4 | S | C3 | N2 | 152.7° | 160.4° |
| S | C4 | C5 | H11 | 153.6° | 179.6° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C10 | C11 | C6 | C2 | 179.4° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.2° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H6 | 179.8° | 179.9° |
| C11 | C6 | C2 | C1 | 54.8° | 62.2° |
| C6 | C11 | C10 | C9 | 0.0° | 0.2° |
| C11 | C6 | C2 | C7 | 179.3° | 179.8° |
| C11 | C6 | C2 | N1 | 174.6° | 180.0° |
| C11 | C6 | C7 | C8 | 0.1° | 0.1° |
| C11 | C6 | C7 | H5 | 179.9° | 180.0° |
| C6 | C11 | C10 | H7 | 179.9° | 179.8° |
| C1 | C2 | C6 | N1 | 119.8° | 117.8° |
| C1 | C2 | C6 | C7 | 125.9° | 117.5° |
| C1 | C2 | N1 | C3 | 144.4° | 96.5° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C5 | H11 | 14.6° | 83.1° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.3° |
| C10 | C9 | C8 | N3 | 179.8° | 180.0° |
| C6 | C2 | N1 | C3 | 95.9° | 145.7° |
| C2 | C6 | C7 | C8 | 179.2° | 179.7° |
| C2 | C6 | C7 | H5 | 0.8° | 0.2° |
| C6 | C2 | C1 | H8 | 62.7° | 60.0° |
| C6 | C2 | C1 | H9 | 177.3° | 180.0° |
| C6 | C2 | C1 | H10 | 57.2° | 60.0° |
| C6 | C2 | C5 | H11 | 103.2° | 34.6° |
| N1 | C2 | C6 | C7 | 6.1° | 0.2° |
| C2 | N1 | C3 | S | 10.8° | 0.8° |
| C2 | N1 | C3 | N2 | 169.3° | 179.2° |
| N1 | C2 | C1 | H8 | 57.7° | 57.8° |
| N1 | C2 | C1 | H9 | 62.3° | 62.2° |
| N1 | C2 | C1 | H10 | 177.7° | 177.8° |
| N1 | C2 | C5 | H11 | 135.0° | 155.8° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | N3 | 179.8° | 180.0° |
| S | C3 | N1 | N2 | 180.0° | 180.0° |
| C3 | S | C4 | H13 | 172.1° | 160.6° |
| S | C3 | N2 | H15 | 0.0° | 0.0° |
| S | C3 | N2 | H16 | 180.0° | 180.0° |
| C9 | C8 | C7 | N3 | 179.4° | 179.6° |
| C9 | C8 | N3 | C12 | 21.0° | 33.5° |
| C9 | C8 | N3 | H4 | 159.0° | 146.5° |
| C9 | C8 | C7 | H5 | 179.6° | 179.8° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| N1 | C3 | N2 | H15 | 180.0° | 180.0° |
| N1 | C3 | N2 | H16 | 0.0° | 0.1° |
| C3 | N2 | H15 | H16 | 180.0° | 179.9° |
| C7 | C8 | N3 | C12 | 159.6° | 146.8° |
| C7 | C8 | N3 | H4 | 20.4° | 33.2° |
| C7 | C8 | C9 | H6 | 179.5° | 179.7° |
| C8 | N3 | C12 | O | 13.9° | 5.2° |
| C8 | N3 | C12 | H4 | 180.0° | 180.0° |
| C8 | N3 | C12 | C13 | 167.2° | 174.7° |
| N3 | C8 | C7 | H5 | 0.2° | 0.1° |
| N3 | C8 | C9 | H6 | 0.2° | 0.0° |
| O | C12 | N3 | C13 | 178.9° | 179.9° |
| O | C12 | C13 | C17 | 11.8° | 0.1° |
| O | C12 | C13 | N4 | 168.1° | 179.8° |
| O | C12 | N3 | H4 | 166.1° | 174.8° |
| N3 | C12 | C13 | C17 | 169.3° | 180.0° |
| N3 | C12 | C13 | N4 | 10.8° | 0.2° |
| C12 | C13 | C17 | N4 | 179.9° | 179.8° |
| C12 | C13 | C17 | C16 | 180.0° | 180.0° |
| C12 | C13 | N4 | C14 | 179.9° | 179.9° |
| C12 | C13 | C17 | H3 | 0.0° | 0.1° |
| C13 | C12 | N3 | H4 | 12.8° | 5.3° |
| C13 | C17 | C16 | H3 | 180.0° | 179.9° |
| C17 | C13 | N4 | C14 | 0.2° | 0.2° |
| C13 | C17 | C16 | C15 | 0.3° | 0.1° |
| C13 | C17 | C16 | H2 | 179.7° | 179.9° |
| N4 | C13 | C17 | C16 | 0.1° | 0.2° |
| C13 | N4 | C14 | C15 | 0.1° | 0.0° |
| C13 | N4 | C14 | H1 | 179.9° | 179.9° |
| N4 | C13 | C17 | H3 | 179.9° | 179.7° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.3° |
| C17 | C16 | C15 | C18 | 179.1° | 180.0° |
| N4 | C14 | C15 | C16 | 0.6° | 0.3° |
| N4 | C14 | C15 | H1 | 180.0° | 179.9° |
| N4 | C14 | C15 | C18 | 179.0° | 180.0° |
| C16 | C15 | C14 | C18 | 178.5° | 179.6° |
| C16 | C15 | C18 | N5 | 101.6° | 63.5° |
| C16 | C15 | C14 | H1 | 179.4° | 179.8° |
| C15 | C16 | C17 | H3 | 179.7° | 180.0° |
| C14 | C15 | C18 | N5 | 76.8° | 116.9° |
| C14 | C15 | C16 | H2 | 179.4° | 179.7° |
| C18 | C15 | C14 | H1 | 1.0° | 0.2° |
| C18 | C15 | C16 | H2 | 0.9° | 0.0° |
| H2 | C16 | C17 | H3 | 0.3° | 0.0° |
| H6 | C9 | C10 | H7 | 0.2° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C5 | C4 | H13 | 26.3° | 0.5° |
