C83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| F1 | C13 | sing | 1.35Å | 1.33Å | |
| F2 | C17 | sing | 1.40Å | 1.36Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C1 | sing | 1.52Å | 1.54Å | |
| C15 | S | sing | 1.81Å | 1.77Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C2 | sing | 1.38Å | 1.50Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | N3 | sing | 1.45Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.68Å | |
| C11 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C14 | doub | 1.28Å | 1.28Å | |
| C14 | N4 | sing | 1.38Å | 1.33Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.36Å | |
| N | C5 | sing | 1.35Å | 1.34Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.37Å | |
| O | C9 | sing | 1.43Å | 1.43Å | |
| C9 | F | sing | 1.40Å | 1.37Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C17 | 112.0° | 109.8° |
| C16 | C15 | S | 111.4° | 109.8° |
| C16 | C15 | H8 | 109.4° | 109.8° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| F1 | C13 | C12 | 119.5° | 119.9° |
| F1 | C13 | C2 | 120.1° | 119.9° |
| F2 | C17 | C15 | 108.7° | 109.5° |
| F2 | C17 | C1 | 107.1° | 109.5° |
| F2 | C17 | H9 | 110.2° | 109.5° |
| C15 | C17 | C1 | 115.2° | 109.0° |
| C17 | C15 | S | 107.9° | 107.9° |
| C17 | C15 | H8 | 109.3° | 109.7° |
| C15 | C17 | H9 | 107.8° | 109.6° |
| C17 | C1 | C | 110.0° | 108.8° |
| C17 | C1 | C2 | 108.3° | 108.8° |
| C17 | C1 | N3 | 111.1° | 112.7° |
| C1 | C17 | H9 | 107.8° | 109.7° |
| C15 | S | C14 | 109.8° | 99.7° |
| S | C15 | H8 | 106.7° | 109.8° |
| C12 | C13 | C2 | 120.4° | 120.1° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C13 | C12 | H7 | 120.4° | 119.9° |
| C13 | C2 | C1 | 121.8° | 120.0° |
| C13 | C2 | C3 | 117.0° | 120.0° |
| C | C1 | C2 | 110.2° | 108.8° |
| C | C1 | N3 | 106.7° | 108.8° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C12 | C11 | C4 | 121.6° | 120.0° |
| C12 | C11 | H6 | 119.2° | 120.0° |
| C11 | C12 | H7 | 120.4° | 120.0° |
| C2 | C1 | N3 | 110.5° | 108.9° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | N3 | C14 | 126.7° | 128.5° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C2 | C3 | H1 | 119.1° | 120.0° |
| S | C14 | N3 | 122.8° | 124.0° |
| S | C14 | N4 | 119.4° | 118.0° |
| C11 | C4 | C3 | 120.1° | 119.9° |
| C11 | C4 | N | 124.1° | 120.0° |
| C4 | C11 | H6 | 119.2° | 120.0° |
| N3 | C14 | N4 | 117.8° | 117.9° |
| C14 | N4 | H13 | 120.0° | 120.0° |
| C14 | N4 | H14 | 120.0° | 120.0° |
| C3 | C4 | N | 115.8° | 120.0° |
| C4 | C3 | H1 | 119.2° | 120.0° |
| C4 | N | C5 | 129.5° | 120.0° |
| C4 | N | H18 | 115.3° | 120.0° |
| N | C5 | O1 | 125.5° | 120.0° |
| N | C5 | C6 | 114.9° | 120.0° |
| C5 | N | H18 | 115.3° | 120.0° |
| O1 | C5 | C6 | 119.5° | 120.0° |
| C5 | C6 | C10 | 121.3° | 120.0° |
| C5 | C6 | N1 | 118.7° | 120.0° |
| C10 | C6 | N1 | 120.0° | 120.0° |
| C6 | C10 | N2 | 118.3° | 119.9° |
| C6 | C10 | H5 | 120.8° | 120.0° |
| C6 | N1 | C7 | 121.6° | 119.9° |
| C10 | N2 | C8 | 121.6° | 120.1° |
| N2 | C10 | H5 | 120.8° | 120.0° |
| N1 | C7 | C8 | 118.8° | 120.1° |
| N1 | C7 | H2 | 120.6° | 120.0° |
| N2 | C8 | C7 | 119.7° | 120.0° |
| N2 | C8 | O | 121.9° | 120.0° |
| C7 | C8 | O | 118.4° | 120.0° |
| C8 | C7 | H2 | 120.6° | 119.9° |
| C8 | O | C9 | 121.3° | 117.0° |
| O | C9 | F | 107.9° | 109.5° |
| O | C9 | H3 | 109.9° | 109.5° |
| O | C9 | H4 | 109.9° | 109.5° |
| F | C9 | H3 | 109.8° | 109.5° |
| F | C9 | H4 | 109.8° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H10 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | N4 | H14 | 120.0° | 119.9° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C17 | F2 | 57.1° | 70.8° |
| C16 | C15 | C17 | S | 122.9° | 119.6° |
| C16 | C15 | C17 | H8 | 121.5° | 120.8° |
| C16 | C15 | C17 | C1 | 177.2° | 169.4° |
| C16 | C15 | S | H8 | 119.3° | 120.8° |
| C16 | C15 | S | C14 | 145.0° | 166.9° |
| C16 | C15 | C17 | H9 | 62.4° | 49.4° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C15 | C16 | H10 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| F1 | C13 | C12 | C2 | 179.4° | 179.5° |
| F1 | C13 | C12 | C11 | 179.7° | 180.0° |
| F1 | C13 | C2 | C1 | 1.3° | 0.2° |
| F1 | C13 | C2 | C3 | 179.6° | 180.0° |
| F1 | C13 | C12 | H7 | 0.3° | 0.3° |
| F2 | C17 | C15 | C1 | 120.1° | 119.8° |
| F2 | C17 | C15 | H9 | 119.5° | 120.2° |
| F2 | C17 | C1 | H9 | 118.5° | 120.2° |
| F2 | C17 | C15 | S | 65.8° | 48.8° |
| F2 | C17 | C1 | C | 55.6° | 56.8° |
| F2 | C17 | C1 | C2 | 176.1° | 175.2° |
| F2 | C17 | C1 | N3 | 62.4° | 64.0° |
| F2 | C17 | C15 | H8 | 178.5° | 168.4° |
| C15 | C17 | C1 | H9 | 120.4° | 119.9° |
| C17 | C15 | S | H8 | 117.4° | 119.5° |
| C15 | C17 | C1 | C | 176.7° | 176.6° |
| C15 | C17 | C1 | C2 | 62.9° | 65.0° |
| C15 | C17 | C1 | N3 | 58.7° | 55.9° |
| C17 | C15 | S | C14 | 21.7° | 47.3° |
| C17 | C15 | C16 | H10 | 180.0° | 178.5° |
| C17 | C15 | C16 | H11 | 60.0° | 61.6° |
| C17 | C15 | C16 | H12 | 60.0° | 58.4° |
| C1 | C17 | C15 | S | 54.3° | 71.0° |
| C17 | C1 | C2 | C13 | 64.4° | 57.1° |
| C17 | C1 | C | C2 | 119.4° | 118.4° |
| C17 | C1 | C | N3 | 120.7° | 123.1° |
| C17 | C1 | C2 | N3 | 121.9° | 123.2° |
| C17 | C1 | C2 | C3 | 113.8° | 123.2° |
| C17 | C1 | N3 | C14 | 25.8° | 19.9° |
| C1 | C17 | C15 | H8 | 61.3° | 48.6° |
| C17 | C1 | C | H15 | 180.0° | 178.4° |
| C17 | C1 | C | H16 | 60.0° | 61.6° |
| C17 | C1 | C | H17 | 60.0° | 58.4° |
| C15 | S | C14 | N3 | 7.0° | 15.0° |
| C15 | S | C14 | N4 | 173.2° | 165.1° |
| S | C15 | C17 | H9 | 174.7° | 169.0° |
| S | C15 | C16 | H10 | 59.1° | 60.0° |
| S | C15 | C16 | H11 | 179.1° | 180.0° |
| S | C15 | C16 | H12 | 60.9° | 60.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.7° |
| C12 | C13 | C2 | C1 | 179.3° | 179.7° |
| C12 | C13 | C2 | C3 | 1.0° | 0.6° |
| C13 | C12 | C11 | C4 | 0.7° | 0.3° |
| C13 | C12 | C11 | H6 | 179.3° | 179.7° |
| C13 | C2 | C1 | C | 56.0° | 61.3° |
| C2 | C13 | C12 | C11 | 0.3° | 0.6° |
| C13 | C2 | C1 | C3 | 178.2° | 179.7° |
| C13 | C2 | C1 | N3 | 173.6° | 179.7° |
| C13 | C2 | C3 | C4 | 0.8° | 0.3° |
| C13 | C2 | C3 | H1 | 179.3° | 179.8° |
| C2 | C13 | C12 | H7 | 179.6° | 179.7° |
| C | C1 | C2 | N3 | 117.7° | 118.4° |
| C | C1 | C2 | C3 | 125.8° | 118.5° |
| C | C1 | N3 | C14 | 145.8° | 140.6° |
| C | C1 | C17 | H9 | 62.9° | 63.4° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C12 | C11 | C4 | H6 | 180.0° | 179.9° |
| C12 | C11 | C4 | C3 | 1.0° | 0.0° |
| C12 | C11 | C4 | N | 179.6° | 180.0° |
| C2 | C1 | N3 | C14 | 94.4° | 101.0° |
| C1 | C2 | C3 | C4 | 179.1° | 179.9° |
| C1 | C2 | C3 | H1 | 0.9° | 0.0° |
| C2 | C1 | C17 | H9 | 57.6° | 54.9° |
| C2 | C1 | C | H15 | 60.6° | 60.0° |
| C2 | C1 | C | H16 | 179.3° | 180.0° |
| C2 | C1 | C | H17 | 59.4° | 60.0° |
| N3 | C1 | C2 | C3 | 8.1° | 0.0° |
| C1 | N3 | C14 | S | 5.4° | 1.6° |
| C1 | N3 | C14 | N4 | 174.8° | 178.5° |
| N3 | C1 | C17 | H9 | 179.1° | 175.8° |
| N3 | C1 | C | H15 | 59.3° | 58.5° |
| N3 | C1 | C | H16 | 60.7° | 61.5° |
| N3 | C1 | C | H17 | 179.3° | 178.5° |
| C2 | C3 | C4 | C11 | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N | 178.9° | 180.0° |
| S | C14 | N3 | N4 | 179.8° | 180.0° |
| C14 | S | C15 | H8 | 95.7° | 72.3° |
| S | C14 | N4 | H13 | 0.0° | 180.0° |
| S | C14 | N4 | H14 | 180.0° | 0.0° |
| C11 | C4 | C3 | N | 178.7° | 180.0° |
| C11 | C4 | N | C5 | 9.2° | 35.1° |
| C11 | C4 | C3 | H1 | 179.8° | 179.9° |
| C4 | C11 | C12 | H7 | 179.4° | 180.0° |
| C11 | C4 | N | H18 | 170.8° | 144.8° |
| N3 | C14 | N4 | H13 | 179.8° | 0.0° |
| N3 | C14 | N4 | H14 | 0.2° | 179.9° |
| C14 | N4 | H13 | H14 | 180.0° | 180.0° |
| C3 | C4 | N | C5 | 172.1° | 144.9° |
| C3 | C4 | C11 | H6 | 179.0° | 179.9° |
| C3 | C4 | N | H18 | 7.9° | 35.2° |
| C4 | N | C5 | H18 | 180.0° | 179.9° |
| C4 | N | C5 | O1 | 4.9° | 4.5° |
| C4 | N | C5 | C6 | 174.1° | 175.4° |
| N | C4 | C3 | H1 | 1.1° | 0.1° |
| N | C4 | C11 | H6 | 0.4° | 0.1° |
| N | C5 | O1 | C6 | 179.0° | 179.9° |
| N | C5 | C6 | C10 | 164.1° | 180.0° |
| N | C5 | C6 | N1 | 15.2° | 0.3° |
| O1 | C5 | C6 | C10 | 15.0° | 0.0° |
| O1 | C5 | C6 | N1 | 165.7° | 179.7° |
| O1 | C5 | N | H18 | 175.0° | 175.4° |
| C5 | C6 | C10 | N1 | 179.3° | 179.7° |
| C5 | C6 | C10 | N2 | 179.9° | 180.0° |
| C5 | C6 | N1 | C7 | 178.8° | 180.0° |
| C5 | C6 | C10 | H5 | 0.1° | 0.0° |
| C6 | C5 | N | H18 | 5.9° | 4.7° |
| C6 | C10 | N2 | H5 | 180.0° | 180.0° |
| C10 | C6 | N1 | C7 | 0.6° | 0.3° |
| C6 | C10 | N2 | C8 | 1.2° | 0.0° |
| N1 | C6 | C10 | N2 | 0.6° | 0.3° |
| C6 | N1 | C7 | C8 | 1.0° | 0.1° |
| C6 | N1 | C7 | H2 | 179.0° | 179.7° |
| N1 | C6 | C10 | H5 | 179.4° | 179.7° |
| C10 | N2 | C8 | C7 | 0.8° | 0.3° |
| C10 | N2 | C8 | O | 179.3° | 179.7° |
| N1 | C7 | C8 | N2 | 0.4° | 0.2° |
| N1 | C7 | C8 | H2 | 180.0° | 179.8° |
| N1 | C7 | C8 | O | 179.6° | 179.7° |
| N2 | C8 | C7 | O | 180.0° | 180.0° |
| N2 | C8 | O | C9 | 9.5° | 0.0° |
| N2 | C8 | C7 | H2 | 179.6° | 180.0° |
| C8 | N2 | C10 | H5 | 178.8° | 180.0° |
| C7 | C8 | O | C9 | 170.4° | 180.0° |
| C8 | O | C9 | F | 65.8° | 75.0° |
| O | C8 | C7 | H2 | 0.4° | 0.0° |
| C8 | O | C9 | H3 | 54.0° | 165.0° |
| C8 | O | C9 | H4 | 174.5° | 45.0° |
| O | C9 | F | H3 | 119.8° | 120.0° |
| O | C9 | F | H4 | 119.8° | 120.0° |
| O | C9 | H3 | H4 | 120.7° | 120.0° |
| F | C9 | H3 | H4 | 120.7° | 120.0° |
| H6 | C11 | C12 | H7 | 0.7° | 0.1° |
| H8 | C15 | C17 | H9 | 59.1° | 71.5° |
| H8 | C15 | C16 | H10 | 58.6° | 60.7° |
| H8 | C15 | C16 | H11 | 61.4° | 59.2° |
| H8 | C15 | C16 | H12 | 178.6° | 179.2° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
