3YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| F | C11 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C8 | N2 | sing | 1.40Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.56Å | 1.54Å | |
| C4 | O | sing | 1.44Å | 1.42Å | |
| C17 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C2 | sing | 1.54Å | 1.54Å | |
| C5 | N | sing | 1.44Å | 1.45Å | |
| O | C3 | sing | 1.44Å | 1.46Å | |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C2 | C1 | sing | 1.52Å | 1.53Å | |
| N3 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| N | C | doub | 1.28Å | 1.27Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.36Å | |
| C1 | S | sing | 1.81Å | 1.81Å | |
| C | S | sing | 1.76Å | 1.75Å | |
| C | N1 | sing | 1.38Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 118.7° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C10 | C9 | H15 | 120.0° | 120.0° |
| C9 | C10 | H16 | 120.6° | 120.0° |
| C10 | C11 | F | 117.7° | 119.9° |
| C10 | C11 | C6 | 124.2° | 120.2° |
| C11 | C10 | H16 | 120.7° | 120.0° |
| F | C11 | C6 | 118.1° | 119.9° |
| C9 | C8 | N2 | 121.0° | 120.1° |
| C9 | C8 | C7 | 119.8° | 119.9° |
| C8 | C9 | H15 | 120.1° | 120.0° |
| C11 | C6 | C7 | 116.0° | 120.0° |
| C11 | C6 | C5 | 126.6° | 120.0° |
| O1 | C12 | N2 | 125.1° | 119.9° |
| O1 | C12 | C13 | 121.1° | 120.1° |
| N2 | C8 | C7 | 119.1° | 120.0° |
| C8 | N2 | C12 | 129.3° | 120.0° |
| C8 | N2 | H14 | 115.4° | 120.1° |
| C8 | C7 | C6 | 121.5° | 119.9° |
| C8 | C7 | H1 | 119.3° | 120.1° |
| N2 | C12 | C13 | 113.7° | 120.0° |
| C12 | N2 | H14 | 115.3° | 119.9° |
| C12 | C13 | C17 | 120.3° | 119.6° |
| C12 | C13 | N3 | 116.4° | 119.7° |
| C7 | C6 | C5 | 117.4° | 119.9° |
| C6 | C7 | H1 | 119.2° | 120.0° |
| C6 | C5 | C4 | 111.0° | 111.1° |
| C6 | C5 | C2 | 110.4° | 111.0° |
| C6 | C5 | N | 111.7° | 111.4° |
| C5 | C4 | O | 107.1° | 105.0° |
| C4 | C5 | C2 | 96.3° | 100.5° |
| C4 | C5 | N | 110.1° | 107.8° |
| C5 | C4 | H6 | 110.0° | 110.3° |
| C5 | C4 | H7 | 110.1° | 110.4° |
| C4 | O | C3 | 106.9° | 109.8° |
| O | C4 | H6 | 110.1° | 110.3° |
| O | C4 | H7 | 110.0° | 110.3° |
| C13 | C17 | C16 | 118.1° | 119.1° |
| C17 | C13 | N3 | 123.2° | 120.7° |
| C13 | C17 | H13 | 120.9° | 120.5° |
| C17 | C16 | C15 | 117.9° | 118.5° |
| C17 | C16 | H12 | 121.0° | 120.8° |
| C16 | C17 | H13 | 121.0° | 120.4° |
| C13 | N3 | C14 | 118.0° | 121.6° |
| C2 | C5 | N | 116.4° | 114.5° |
| C5 | C2 | C3 | 103.7° | 103.4° |
| C5 | C2 | C1 | 113.2° | 112.6° |
| C5 | C2 | H10 | 107.9° | 109.7° |
| C5 | N | C | 127.1° | 130.6° |
| O | C3 | C2 | 105.9° | 107.1° |
| O | C3 | H8 | 110.4° | 109.9° |
| O | C3 | H9 | 110.4° | 110.0° |
| C16 | C15 | C14 | 120.6° | 119.3° |
| C16 | C15 | F1 | 120.0° | 120.4° |
| C15 | C16 | H12 | 121.0° | 120.7° |
| C3 | C2 | C1 | 115.5° | 111.7° |
| C2 | C3 | H8 | 110.4° | 110.0° |
| C2 | C3 | H9 | 110.3° | 109.9° |
| C3 | C2 | H10 | 108.2° | 109.5° |
| C2 | C1 | S | 114.7° | 109.4° |
| C2 | C1 | H2 | 108.2° | 109.4° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C1 | C2 | H10 | 108.0° | 109.7° |
| N3 | C14 | C15 | 121.6° | 120.9° |
| N3 | C14 | H11 | 119.2° | 119.5° |
| N | C | S | 123.7° | 122.8° |
| N | C | N1 | 121.0° | 118.6° |
| C14 | C15 | F1 | 119.3° | 120.3° |
| C15 | C14 | H11 | 119.2° | 119.6° |
| C1 | S | C | 105.3° | 98.9° |
| S | C1 | H2 | 108.2° | 109.5° |
| S | C1 | H3 | 108.2° | 109.5° |
| S | C | N1 | 115.3° | 118.6° |
| C | N1 | H4 | 120.0° | 120.0° |
| C | N1 | H5 | 120.0° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | N1 | H5 | 120.0° | 120.0° |
| H6 | C4 | H7 | 109.5° | 110.4° |
| H8 | C3 | H9 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H16 | 180.0° | 179.7° |
| C9 | C10 | C11 | F | 179.2° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.1° | 0.3° |
| C10 | C9 | C8 | N2 | 178.8° | 179.9° |
| C10 | C9 | C8 | C7 | 1.7° | 0.0° |
| C10 | C11 | F | C6 | 178.2° | 179.7° |
| C11 | C10 | C9 | C8 | 0.4° | 0.3° |
| C10 | C11 | C6 | C7 | 1.1° | 0.0° |
| C10 | C11 | C6 | C5 | 179.0° | 180.0° |
| C11 | C10 | C9 | H15 | 179.6° | 179.7° |
| F | C11 | C6 | C7 | 179.3° | 179.7° |
| F | C11 | C6 | C5 | 2.9° | 0.3° |
| F | C11 | C10 | H16 | 0.8° | 0.4° |
| C9 | C8 | N2 | C7 | 177.1° | 180.0° |
| C9 | C8 | N2 | C12 | 23.4° | 35.2° |
| C9 | C8 | C7 | C6 | 1.6° | 0.3° |
| C9 | C8 | C7 | H1 | 178.4° | 180.0° |
| C9 | C8 | N2 | H14 | 156.6° | 144.9° |
| C8 | C9 | C10 | H16 | 179.6° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.3° |
| C11 | C6 | C7 | C5 | 178.0° | 180.0° |
| C11 | C6 | C5 | C4 | 45.5° | 51.0° |
| C11 | C6 | C5 | C2 | 60.0° | 59.9° |
| C11 | C6 | C5 | N | 168.8° | 171.2° |
| C11 | C6 | C7 | H1 | 179.8° | 180.0° |
| C6 | C11 | C10 | H16 | 178.9° | 180.0° |
| O1 | C12 | N2 | C8 | 7.2° | 4.7° |
| O1 | C12 | N2 | C13 | 178.8° | 180.0° |
| O1 | C12 | C13 | C17 | 1.2° | 0.0° |
| O1 | C12 | C13 | N3 | 175.7° | 179.2° |
| O1 | C12 | N2 | H14 | 172.8° | 175.4° |
| C8 | N2 | C12 | H14 | 180.0° | 179.9° |
| C8 | N2 | C12 | C13 | 171.7° | 175.4° |
| N2 | C8 | C7 | C6 | 178.8° | 179.8° |
| N2 | C8 | C7 | H1 | 1.2° | 0.0° |
| N2 | C8 | C9 | H15 | 1.2° | 0.0° |
| C7 | C8 | N2 | C12 | 159.5° | 144.9° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 177.8° | 179.7° |
| C7 | C8 | N2 | H14 | 20.5° | 35.0° |
| C7 | C8 | C9 | H15 | 178.3° | 180.0° |
| N2 | C12 | C13 | C17 | 177.7° | 180.0° |
| N2 | C12 | C13 | N3 | 5.4° | 0.8° |
| C12 | C13 | C17 | N3 | 176.6° | 179.2° |
| C12 | C13 | C17 | C16 | 175.1° | 180.0° |
| C12 | C13 | N3 | C14 | 179.7° | 179.7° |
| C12 | C13 | C17 | H13 | 4.9° | 0.9° |
| C13 | C12 | N2 | H14 | 8.4° | 4.6° |
| C7 | C6 | C5 | C4 | 136.7° | 129.1° |
| C7 | C6 | C5 | C2 | 117.8° | 120.0° |
| C7 | C6 | C5 | N | 13.4° | 8.8° |
| C6 | C5 | C4 | C2 | 114.7° | 117.5° |
| C6 | C5 | C4 | N | 124.2° | 122.4° |
| C6 | C5 | C4 | O | 157.4° | 154.0° |
| C6 | C5 | C2 | N | 128.7° | 127.2° |
| C6 | C5 | C2 | C3 | 155.9° | 152.0° |
| C6 | C5 | C2 | C1 | 78.2° | 87.3° |
| C6 | C5 | N | C | 98.8° | 121.9° |
| C5 | C6 | C7 | H1 | 2.2° | 0.0° |
| C6 | C5 | C4 | H6 | 37.8° | 35.2° |
| C6 | C5 | C4 | H7 | 83.0° | 87.1° |
| C6 | C5 | C2 | H10 | 41.3° | 35.2° |
| C5 | C4 | O | H6 | 119.6° | 118.9° |
| C5 | C4 | O | H7 | 119.7° | 118.9° |
| C4 | C5 | C2 | N | 116.1° | 115.3° |
| C5 | C4 | O | C3 | 27.9° | 24.6° |
| C4 | C5 | C2 | C3 | 40.7° | 34.4° |
| C4 | C5 | C2 | C1 | 166.7° | 155.1° |
| C4 | C5 | N | C | 137.4° | 115.9° |
| C5 | C4 | H6 | H7 | 121.1° | 122.3° |
| C4 | C5 | C2 | H10 | 73.9° | 82.4° |
| O | C4 | C5 | C2 | 42.7° | 36.5° |
| O | C4 | C5 | N | 78.4° | 83.6° |
| C4 | O | C3 | C2 | 0.1° | 2.0° |
| O | C4 | H6 | H7 | 121.1° | 122.2° |
| C4 | O | C3 | H8 | 119.3° | 121.4° |
| C4 | O | C3 | H9 | 119.5° | 117.4° |
| C13 | C17 | C16 | H13 | 180.0° | 179.1° |
| C13 | C17 | C16 | C15 | 7.8° | 0.5° |
| C17 | C13 | N3 | C14 | 2.9° | 0.6° |
| C13 | C17 | C16 | H12 | 172.2° | 179.4° |
| C16 | C17 | C13 | N3 | 8.2° | 0.8° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 2.8° | 0.0° |
| C17 | C16 | C15 | F1 | 174.1° | 179.8° |
| C13 | N3 | C14 | C15 | 2.6° | 0.0° |
| C13 | N3 | C14 | H11 | 177.4° | 180.0° |
| N3 | C13 | C17 | H13 | 171.8° | 180.0° |
| C5 | C2 | C3 | O | 27.2° | 21.5° |
| C5 | C2 | C3 | C1 | 124.4° | 121.4° |
| C5 | C2 | C3 | H10 | 114.3° | 116.9° |
| C5 | C2 | C1 | H10 | 119.4° | 122.6° |
| C2 | C5 | N | C | 29.3° | 5.0° |
| C5 | C2 | C1 | S | 46.9° | 64.5° |
| C5 | C2 | C1 | H2 | 73.9° | 55.5° |
| C5 | C2 | C1 | H3 | 167.6° | 175.5° |
| C2 | C5 | C4 | H6 | 77.0° | 82.3° |
| C2 | C5 | C4 | H7 | 162.3° | 155.4° |
| C5 | C2 | C3 | H8 | 146.7° | 97.8° |
| C5 | C2 | C3 | H9 | 92.2° | 141.0° |
| N | C5 | C2 | C3 | 75.4° | 80.9° |
| N | C5 | C2 | C1 | 50.6° | 39.8° |
| C5 | N | C | S | 4.7° | 0.7° |
| C5 | N | C | N1 | 176.9° | 179.3° |
| N | C5 | C4 | H6 | 161.9° | 157.6° |
| N | C5 | C4 | H7 | 41.2° | 35.3° |
| N | C5 | C2 | H10 | 170.0° | 162.4° |
| O | C3 | C2 | H8 | 119.5° | 119.4° |
| O | C3 | C2 | H9 | 119.4° | 119.5° |
| O | C3 | C2 | C1 | 151.6° | 142.9° |
| C3 | O | C4 | H6 | 91.7° | 94.3° |
| C3 | O | C4 | H7 | 147.6° | 143.5° |
| O | C3 | H8 | H9 | 121.7° | 121.2° |
| O | C3 | C2 | H10 | 87.1° | 95.4° |
| C16 | C15 | C14 | N3 | 2.7° | 0.3° |
| C16 | C15 | C14 | F1 | 176.8° | 179.7° |
| C16 | C15 | C14 | H11 | 177.3° | 179.7° |
| C15 | C16 | C17 | H13 | 172.2° | 179.7° |
| C3 | C2 | C1 | H10 | 121.3° | 121.6° |
| C3 | C2 | C1 | S | 72.5° | 51.3° |
| C3 | C2 | C1 | H2 | 166.7° | 171.3° |
| C3 | C2 | C1 | H3 | 48.3° | 68.7° |
| C2 | C3 | H8 | H9 | 121.6° | 121.1° |
| C2 | C1 | S | H2 | 120.8° | 120.0° |
| C2 | C1 | S | H3 | 120.8° | 120.0° |
| C2 | C1 | S | C | 23.1° | 51.3° |
| C2 | C1 | H2 | H3 | 117.6° | 120.0° |
| C1 | C2 | C3 | H8 | 88.9° | 23.5° |
| C1 | C2 | C3 | H9 | 32.2° | 97.6° |
| N3 | C14 | C15 | H11 | 180.0° | 180.0° |
| N3 | C14 | C15 | F1 | 179.5° | 180.0° |
| N | C | S | C1 | 1.6° | 21.4° |
| N | C | S | N1 | 178.5° | 180.0° |
| N | C | N1 | H4 | 0.0° | 0.0° |
| N | C | N1 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 177.3° | 180.0° |
| F1 | C15 | C14 | H11 | 0.5° | 0.0° |
| F1 | C15 | C16 | H12 | 5.9° | 0.3° |
| C1 | S | C | N1 | 180.0° | 158.6° |
| S | C1 | H2 | H3 | 117.6° | 120.1° |
| S | C1 | C2 | H10 | 166.2° | 172.9° |
| C | S | C1 | H2 | 97.7° | 68.7° |
| C | S | C1 | H3 | 143.9° | 171.2° |
| S | C | N1 | H4 | 178.5° | 180.0° |
| S | C | N1 | H5 | 1.5° | 0.0° |
| C | N1 | H4 | H5 | 180.0° | 180.0° |
| H2 | C1 | C2 | H10 | 45.4° | 67.1° |
| H3 | C1 | C2 | H10 | 73.0° | 52.9° |
| H8 | C3 | C2 | H10 | 32.3° | 145.2° |
| H9 | C3 | C2 | H10 | 153.4° | 24.1° |
| H12 | C16 | C17 | H13 | 7.8° | 0.3° |
| H15 | C9 | C10 | H16 | 0.4° | 0.1° |
