US9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.42Å | |
| O2 | C6 | sing | 1.43Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.40Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C9 | sing | 1.53Å | 1.54Å | |
| F3 | C6 | sing | 1.40Å | 1.33Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C6 | F1 | sing | 1.40Å | 1.33Å | |
| C6 | F2 | sing | 1.40Å | 1.30Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| S1 | C11 | sing | 1.81Å | 1.78Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C5 | 119.5° | 120.0° |
| C7 | C8 | C2 | 120.5° | 120.0° |
| C8 | C7 | H3 | 120.3° | 120.0° |
| C7 | C8 | H4 | 119.8° | 120.0° |
| C7 | C5 | O2 | 118.5° | 120.0° |
| C7 | C5 | C4 | 120.8° | 120.1° |
| C5 | C7 | H3 | 120.2° | 120.0° |
| C8 | C2 | N1 | 118.0° | 120.0° |
| C8 | C2 | C3 | 120.1° | 120.0° |
| C2 | C8 | H4 | 119.8° | 120.0° |
| C5 | O2 | C6 | 116.7° | 117.0° |
| O2 | C5 | C4 | 120.6° | 120.0° |
| O2 | C6 | F3 | 111.9° | 109.5° |
| O2 | C6 | F1 | 114.7° | 109.5° |
| O2 | C6 | F2 | 109.1° | 109.4° |
| C5 | C4 | C3 | 119.4° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| N1 | C2 | C3 | 121.8° | 120.0° |
| C2 | N1 | C1 | 124.1° | 120.0° |
| C2 | N1 | H1 | 118.0° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| N1 | C1 | C9 | 114.5° | 120.0° |
| N1 | C1 | O1 | 123.1° | 119.9° |
| C1 | N1 | H1 | 118.0° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| C4 | C3 | H11 | 120.1° | 120.0° |
| C14 | C15 | C9 | 112.5° | 109.5° |
| C15 | C14 | C13 | 110.4° | 109.3° |
| C14 | C15 | H9 | 108.7° | 109.4° |
| C14 | C15 | H10 | 108.7° | 109.5° |
| C15 | C14 | H18 | 109.2° | 109.4° |
| C15 | C14 | H19 | 109.2° | 109.5° |
| C15 | C9 | C1 | 111.5° | 109.5° |
| C15 | C9 | C10 | 112.1° | 109.3° |
| C9 | C15 | H9 | 108.7° | 109.5° |
| C9 | C15 | H10 | 108.7° | 109.4° |
| C15 | C9 | H12 | 108.6° | 109.5° |
| F3 | C6 | F1 | 108.1° | 109.5° |
| F3 | C6 | F2 | 107.8° | 109.5° |
| C14 | C13 | N2 | 110.5° | 108.8° |
| C14 | C13 | H7 | 109.2° | 109.5° |
| C14 | C13 | H8 | 109.2° | 109.7° |
| C13 | C14 | H18 | 109.2° | 109.6° |
| C13 | C14 | H19 | 109.2° | 109.5° |
| F1 | C6 | F2 | 104.8° | 109.5° |
| C1 | C9 | C10 | 106.8° | 109.5° |
| C9 | C1 | O1 | 122.4° | 120.0° |
| C1 | C9 | H12 | 109.0° | 109.5° |
| C9 | C10 | N2 | 109.3° | 108.9° |
| C9 | C10 | H5 | 109.5° | 109.6° |
| C9 | C10 | H6 | 109.5° | 109.6° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C13 | N2 | C10 | 111.4° | 118.7° |
| C13 | N2 | S1 | 120.1° | 120.7° |
| N2 | C13 | H7 | 109.2° | 109.6° |
| N2 | C13 | H8 | 109.2° | 109.6° |
| C10 | N2 | S1 | 114.0° | 120.6° |
| N2 | C10 | H5 | 109.5° | 109.6° |
| N2 | C10 | H6 | 109.5° | 109.6° |
| N2 | S1 | O3 | 106.4° | 104.3° |
| N2 | S1 | O4 | 108.8° | 104.2° |
| N2 | S1 | C11 | 107.3° | 104.4° |
| O3 | S1 | O4 | 120.4° | 121.0° |
| O3 | S1 | C11 | 107.6° | 110.6° |
| O4 | S1 | C11 | 105.7° | 110.6° |
| S1 | C11 | C12 | 109.2° | 109.5° |
| S1 | C11 | H13 | 109.6° | 109.5° |
| S1 | C11 | H14 | 109.5° | 109.5° |
| C12 | C11 | H13 | 109.5° | 109.5° |
| C12 | C11 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.6° |
| H7 | C13 | H8 | 109.5° | 109.6° |
| H9 | C15 | H10 | 109.4° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C5 | H3 | 180.0° | 179.9° |
| C7 | C8 | C2 | H4 | 180.0° | 180.0° |
| C8 | C7 | C5 | O2 | 178.5° | 180.0° |
| C8 | C7 | C5 | C4 | 0.8° | 0.0° |
| C7 | C8 | C2 | N1 | 180.0° | 180.0° |
| C7 | C8 | C2 | C3 | 0.5° | 0.0° |
| C5 | C7 | C8 | C2 | 0.3° | 0.0° |
| C7 | C5 | O2 | C4 | 177.8° | 180.0° |
| C7 | C5 | O2 | C6 | 91.9° | 0.0° |
| C7 | C5 | C4 | C3 | 1.4° | 0.0° |
| C7 | C5 | C4 | H2 | 178.6° | 179.7° |
| C5 | C7 | C8 | H4 | 179.7° | 179.9° |
| C8 | C2 | N1 | C3 | 179.5° | 179.9° |
| C8 | C2 | N1 | C1 | 145.2° | 35.1° |
| C8 | C2 | C3 | C4 | 1.1° | 0.0° |
| C8 | C2 | N1 | H1 | 34.7° | 144.6° |
| C2 | C8 | C7 | H3 | 179.7° | 180.0° |
| C8 | C2 | C3 | H11 | 178.9° | 179.7° |
| O2 | C5 | C4 | C3 | 179.1° | 180.0° |
| C5 | O2 | C6 | F3 | 176.5° | 60.0° |
| C5 | O2 | C6 | F1 | 52.8° | 60.0° |
| C5 | O2 | C6 | F2 | 64.3° | 180.0° |
| O2 | C5 | C4 | H2 | 0.9° | 0.3° |
| O2 | C5 | C7 | H3 | 1.5° | 0.1° |
| C6 | O2 | C5 | C4 | 85.9° | 180.0° |
| O2 | C6 | F3 | F1 | 127.3° | 120.0° |
| O2 | C6 | F3 | F2 | 120.0° | 119.9° |
| O2 | C6 | F1 | F2 | 119.6° | 120.0° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C7 | H3 | 179.2° | 180.0° |
| C5 | C4 | C3 | H11 | 178.4° | 179.7° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | N1 | C1 | C9 | 176.2° | 175.6° |
| C2 | N1 | C1 | O1 | 2.9° | 4.4° |
| N1 | C2 | C8 | H4 | 0.0° | 0.0° |
| N1 | C2 | C3 | H11 | 0.6° | 0.3° |
| C3 | C2 | N1 | C1 | 35.3° | 144.9° |
| C2 | C3 | C4 | H11 | 180.0° | 179.7° |
| C3 | C2 | N1 | H1 | 144.8° | 35.3° |
| C2 | C3 | C4 | H2 | 178.4° | 179.7° |
| C3 | C2 | C8 | H4 | 179.5° | 179.9° |
| N1 | C1 | C9 | C15 | 95.3° | 60.0° |
| N1 | C1 | C9 | O1 | 179.1° | 180.0° |
| N1 | C1 | C9 | C10 | 142.0° | 179.8° |
| N1 | C1 | C9 | H12 | 24.6° | 60.1° |
| C14 | C15 | C9 | H9 | 120.5° | 120.0° |
| C14 | C15 | C9 | H10 | 120.5° | 120.1° |
| C15 | C14 | C13 | H18 | 120.2° | 119.9° |
| C15 | C14 | C13 | H19 | 120.1° | 120.0° |
| C14 | C15 | C9 | C1 | 167.9° | 178.8° |
| C14 | C15 | C9 | C10 | 48.3° | 61.2° |
| C15 | C14 | C13 | N2 | 55.7° | 54.7° |
| C15 | C14 | C13 | H7 | 64.4° | 174.5° |
| C15 | C14 | C13 | H8 | 175.8° | 65.2° |
| C14 | C15 | H9 | H10 | 118.6° | 120.0° |
| C14 | C15 | C9 | H12 | 72.0° | 58.7° |
| C15 | C14 | H18 | H19 | 119.5° | 120.1° |
| C9 | C15 | C14 | C13 | 48.4° | 61.3° |
| C15 | C9 | C1 | C10 | 122.7° | 119.8° |
| C15 | C9 | C1 | H12 | 119.9° | 120.0° |
| C15 | C9 | C10 | H12 | 120.2° | 119.9° |
| C15 | C9 | C1 | O1 | 83.8° | 120.0° |
| C15 | C9 | C10 | N2 | 53.9° | 54.6° |
| C15 | C9 | C10 | H5 | 173.9° | 174.4° |
| C15 | C9 | C10 | H6 | 66.1° | 65.3° |
| C9 | C15 | H9 | H10 | 118.6° | 120.0° |
| C9 | C15 | C14 | H18 | 168.6° | 58.6° |
| C9 | C15 | C14 | H19 | 71.8° | 178.7° |
| F3 | C6 | F1 | F2 | 114.8° | 120.0° |
| C14 | C13 | N2 | H7 | 120.1° | 119.7° |
| C14 | C13 | N2 | H8 | 120.2° | 119.9° |
| C14 | C13 | N2 | C10 | 64.1° | 53.6° |
| C14 | C13 | N2 | S1 | 158.8° | 126.4° |
| C14 | C13 | H7 | H8 | 119.6° | 120.4° |
| C13 | C14 | C15 | H9 | 168.9° | 58.7° |
| C13 | C14 | C15 | H10 | 72.1° | 178.6° |
| C13 | C14 | H18 | H19 | 119.6° | 120.1° |
| C1 | C9 | C10 | H12 | 117.5° | 120.1° |
| C1 | C9 | C10 | N2 | 176.2° | 174.5° |
| C9 | C1 | N1 | H1 | 3.8° | 4.6° |
| C1 | C9 | C10 | H5 | 63.8° | 65.6° |
| C1 | C9 | C10 | H6 | 56.3° | 54.6° |
| C1 | C9 | C15 | H9 | 71.6° | 61.2° |
| C1 | C9 | C15 | H10 | 47.4° | 58.7° |
| C10 | C9 | C1 | O1 | 38.9° | 0.2° |
| C9 | C10 | N2 | C13 | 62.3° | 53.6° |
| C9 | C10 | N2 | H5 | 120.0° | 119.9° |
| C9 | C10 | N2 | H6 | 120.0° | 119.9° |
| C9 | C10 | N2 | S1 | 157.8° | 126.5° |
| C9 | C10 | H5 | H6 | 120.1° | 120.2° |
| C10 | C9 | C15 | H9 | 168.7° | 58.8° |
| C10 | C9 | C15 | H10 | 72.2° | 178.7° |
| O1 | C1 | N1 | H1 | 177.0° | 175.3° |
| O1 | C1 | C9 | H12 | 156.3° | 119.9° |
| C13 | N2 | C10 | S1 | 139.9° | 179.9° |
| C13 | N2 | S1 | O3 | 41.9° | 153.9° |
| C13 | N2 | S1 | O4 | 173.0° | 26.0° |
| C13 | N2 | S1 | C11 | 73.1° | 90.0° |
| C13 | N2 | C10 | H5 | 177.7° | 173.5° |
| C13 | N2 | C10 | H6 | 57.6° | 66.3° |
| N2 | C13 | H7 | H8 | 119.5° | 120.4° |
| N2 | C13 | C14 | H18 | 175.8° | 65.2° |
| N2 | C13 | C14 | H19 | 64.5° | 174.7° |
| C10 | N2 | S1 | O3 | 177.9° | 26.0° |
| C10 | N2 | S1 | O4 | 50.9° | 153.9° |
| C10 | N2 | S1 | C11 | 63.0° | 90.1° |
| N2 | C10 | H5 | H6 | 120.1° | 120.3° |
| C10 | N2 | C13 | H7 | 56.0° | 173.4° |
| C10 | N2 | C13 | H8 | 175.7° | 66.3° |
| N2 | C10 | C9 | H12 | 66.3° | 65.3° |
| N2 | S1 | O3 | O4 | 124.3° | 116.7° |
| N2 | S1 | O3 | C11 | 114.8° | 111.8° |
| N2 | S1 | O4 | C11 | 115.0° | 111.7° |
| N2 | S1 | C11 | C12 | 168.7° | 180.0° |
| S1 | N2 | C10 | H5 | 37.8° | 6.6° |
| S1 | N2 | C10 | H6 | 82.2° | 113.6° |
| S1 | N2 | C13 | H7 | 81.1° | 6.7° |
| S1 | N2 | C13 | H8 | 38.6° | 113.7° |
| N2 | S1 | C11 | H13 | 48.8° | 60.0° |
| N2 | S1 | C11 | H14 | 71.3° | 60.0° |
| O3 | S1 | O4 | C11 | 121.9° | 131.5° |
| O3 | S1 | C11 | C12 | 77.1° | 68.4° |
| O3 | S1 | C11 | H13 | 162.9° | 171.6° |
| O3 | S1 | C11 | H14 | 42.8° | 51.7° |
| O4 | S1 | C11 | C12 | 52.7° | 68.4° |
| O4 | S1 | C11 | H13 | 67.3° | 51.6° |
| O4 | S1 | C11 | H14 | 172.6° | 171.6° |
| S1 | C11 | C12 | H13 | 120.0° | 120.0° |
| S1 | C11 | C12 | H14 | 119.9° | 120.0° |
| S1 | C11 | H13 | H14 | 120.1° | 120.0° |
| S1 | C11 | C12 | H15 | 180.0° | 60.0° |
| S1 | C11 | C12 | H16 | 60.0° | 180.0° |
| S1 | C11 | C12 | H17 | 60.0° | 60.0° |
| C12 | C11 | H13 | H14 | 120.1° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| H2 | C4 | C3 | H11 | 1.6° | 0.1° |
| H3 | C7 | C8 | H4 | 0.3° | 0.0° |
| H5 | C10 | C9 | H12 | 53.7° | 54.5° |
| H6 | C10 | C9 | H12 | 173.8° | 174.8° |
| H7 | C13 | C14 | H18 | 55.7° | 54.5° |
| H7 | C13 | C14 | H19 | 175.4° | 65.6° |
| H8 | C13 | C14 | H18 | 64.0° | 174.9° |
| H8 | C13 | C14 | H19 | 55.7° | 54.8° |
| H9 | C15 | C9 | H12 | 48.4° | 178.7° |
| H9 | C15 | C14 | H18 | 71.0° | 178.7° |
| H9 | C15 | C14 | H19 | 48.7° | 61.3° |
| H10 | C15 | C9 | H12 | 167.5° | 61.3° |
| H10 | C15 | C14 | H18 | 48.1° | 61.4° |
| H10 | C15 | C14 | H19 | 167.8° | 58.7° |
| H13 | C11 | C12 | H15 | 60.0° | 60.0° |
| H13 | C11 | C12 | H16 | 180.0° | 60.0° |
| H13 | C11 | C12 | H17 | 60.0° | 180.0° |
| H14 | C11 | C12 | H15 | 60.0° | 180.0° |
| H14 | C11 | C12 | H16 | 60.0° | 60.0° |
| H14 | C11 | C12 | H17 | 179.9° | 60.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
