2U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.39Å | |
| O | C7 | sing | 1.43Å | 1.45Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C8 | N | doub | 1.29Å | 1.30Å | Aromatic |
| S | C10 | sing | 1.71Å | 1.72Å | Aromatic |
| N | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C11 | sing | 1.47Å | 1.49Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| N1 | C12 | sing | 1.46Å | 1.27Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C12 | sing | 1.55Å | 1.53Å | |
| C15 | S1 | sing | 1.83Å | 1.79Å | |
| C12 | C13 | sing | 1.54Å | 1.56Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | C14 | sing | 1.83Å | 1.78Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.1° | 120.0° |
| C | C1 | C6 | 120.9° | 119.9° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.4° | 109.5° |
| C2 | C1 | C6 | 117.9° | 120.1° |
| C1 | C2 | C3 | 121.6° | 120.1° |
| C1 | C2 | H1 | 119.2° | 119.9° |
| C1 | C6 | C5 | 121.4° | 120.0° |
| C1 | C6 | H15 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C3 | C2 | H1 | 119.2° | 120.0° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H14 | 120.1° | 120.0° |
| C5 | C6 | H15 | 119.3° | 119.9° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C3 | C4 | O | 118.4° | 120.1° |
| C4 | C3 | H2 | 120.2° | 120.1° |
| C5 | C4 | O | 122.1° | 120.0° |
| C4 | C5 | H14 | 120.0° | 120.1° |
| C4 | O | C7 | 120.2° | 117.0° |
| O | C7 | C8 | 108.2° | 109.5° |
| O | C7 | H3 | 109.8° | 109.4° |
| O | C7 | H4 | 109.8° | 109.5° |
| C7 | C8 | S | 119.9° | 124.7° |
| C7 | C8 | N | 124.7° | 124.7° |
| C8 | C7 | H3 | 109.8° | 109.5° |
| C8 | C7 | H4 | 109.8° | 109.4° |
| S | C8 | N | 115.4° | 110.5° |
| C8 | S | C10 | 88.9° | 91.1° |
| C8 | N | C9 | 110.1° | 115.8° |
| S | C10 | C9 | 110.1° | 108.9° |
| S | C10 | H5 | 125.0° | 125.5° |
| N | C9 | C10 | 115.5° | 113.7° |
| N | C9 | C11 | 121.0° | 123.1° |
| C10 | C9 | C11 | 123.5° | 123.1° |
| C9 | C10 | H5 | 124.9° | 125.6° |
| C9 | C11 | N1 | 116.0° | 120.0° |
| C9 | C11 | O1 | 120.7° | 120.0° |
| C11 | N1 | C12 | 123.6° | 120.0° |
| N1 | C11 | O1 | 123.3° | 120.0° |
| C11 | N1 | H13 | 118.2° | 120.0° |
| N1 | C12 | C15 | 110.5° | 110.1° |
| N1 | C12 | C13 | 113.8° | 110.0° |
| N1 | C12 | H6 | 112.7° | 110.0° |
| C12 | N1 | H13 | 118.2° | 120.0° |
| C12 | C15 | S1 | 104.9° | 102.6° |
| C15 | C12 | C13 | 102.0° | 106.6° |
| C15 | C12 | H6 | 108.8° | 110.1° |
| C12 | C15 | H11 | 110.6° | 110.8° |
| C12 | C15 | H12 | 110.6° | 110.8° |
| C15 | S1 | O2 | 109.6° | 109.3° |
| C15 | S1 | O3 | 110.5° | 109.3° |
| C15 | S1 | C14 | 96.6° | 97.0° |
| S1 | C15 | H11 | 110.6° | 110.8° |
| S1 | C15 | H12 | 110.6° | 110.8° |
| C12 | C13 | C14 | 113.6° | 108.7° |
| C13 | C12 | H6 | 108.4° | 110.0° |
| C12 | C13 | H7 | 108.4° | 109.7° |
| C12 | C13 | H8 | 108.4° | 109.7° |
| O2 | S1 | O3 | 117.9° | 119.9° |
| O2 | S1 | C14 | 109.3° | 109.4° |
| O3 | S1 | C14 | 110.9° | 109.5° |
| S1 | C14 | C13 | 104.3° | 105.1° |
| S1 | C14 | H9 | 110.7° | 110.3° |
| S1 | C14 | H10 | 110.8° | 110.4° |
| C14 | C13 | H7 | 108.5° | 109.6° |
| C14 | C13 | H8 | 108.5° | 109.7° |
| C13 | C14 | H9 | 110.8° | 110.3° |
| C13 | C14 | H10 | 110.7° | 110.3° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.6° |
| H9 | C14 | H10 | 109.5° | 110.3° |
| H11 | C15 | H12 | 109.5° | 110.8° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.9° | 179.8° |
| C | C1 | C2 | C3 | 179.9° | 179.7° |
| C | C1 | C6 | C5 | 179.9° | 179.7° |
| C | C1 | C2 | H1 | 0.2° | 0.2° |
| C | C1 | C6 | H15 | 0.1° | 0.2° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H15 | 180.0° | 180.0° |
| C2 | C1 | C | H16 | 90.0° | 90.0° |
| C2 | C1 | C | H17 | 150.0° | 150.0° |
| C2 | C1 | C | H18 | 30.0° | 30.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | H15 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | C1 | C2 | H1 | 179.8° | 179.9° |
| C1 | C6 | C5 | H14 | 179.9° | 180.0° |
| C6 | C1 | C | H16 | 90.0° | 90.2° |
| C6 | C1 | C | H17 | 29.9° | 29.8° |
| C6 | C1 | C | H18 | 150.0° | 149.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | O | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H14 | 180.0° | 179.9° |
| C6 | C5 | C4 | O | 179.9° | 180.0° |
| C3 | C4 | C5 | O | 179.9° | 179.9° |
| C3 | C4 | O | C7 | 175.1° | 180.0° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H14 | 180.0° | 180.0° |
| C5 | C4 | O | C7 | 5.1° | 0.1° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H15 | 179.9° | 180.0° |
| C4 | O | C7 | C8 | 175.7° | 180.0° |
| O | C4 | C3 | H2 | 0.1° | 0.1° |
| C4 | O | C7 | H3 | 64.5° | 60.0° |
| C4 | O | C7 | H4 | 55.9° | 60.1° |
| O | C4 | C5 | H14 | 0.1° | 0.1° |
| O | C7 | C8 | H3 | 119.8° | 120.0° |
| O | C7 | C8 | H4 | 119.8° | 120.0° |
| O | C7 | C8 | S | 28.0° | 90.0° |
| O | C7 | C8 | N | 151.9° | 90.3° |
| O | C7 | H3 | H4 | 120.6° | 120.0° |
| C7 | C8 | S | N | 179.9° | 179.7° |
| C7 | C8 | S | C10 | 180.0° | 180.0° |
| C7 | C8 | N | C9 | 179.9° | 180.0° |
| C8 | C7 | H3 | H4 | 120.6° | 120.0° |
| S | C8 | N | C9 | 0.0° | 0.3° |
| C8 | S | C10 | C9 | 0.1° | 0.2° |
| S | C8 | C7 | H3 | 91.8° | 30.0° |
| S | C8 | C7 | H4 | 147.8° | 150.0° |
| C8 | S | C10 | H5 | 179.9° | 179.8° |
| N | C8 | S | C10 | 0.0° | 0.3° |
| C8 | N | C9 | C10 | 0.1° | 0.1° |
| C8 | N | C9 | C11 | 179.9° | 179.8° |
| N | C8 | C7 | H3 | 88.3° | 149.7° |
| N | C8 | C7 | H4 | 32.1° | 29.7° |
| S | C10 | C9 | N | 0.1° | 0.1° |
| S | C10 | C9 | H5 | 180.0° | 180.0° |
| S | C10 | C9 | C11 | 179.9° | 180.0° |
| N | C9 | C10 | C11 | 179.8° | 179.9° |
| N | C9 | C11 | N1 | 0.2° | 0.1° |
| N | C9 | C11 | O1 | 180.0° | 179.9° |
| N | C9 | C10 | H5 | 179.9° | 179.9° |
| C10 | C9 | C11 | N1 | 180.0° | 180.0° |
| C10 | C9 | C11 | O1 | 0.2° | 0.0° |
| C9 | C11 | N1 | O1 | 179.8° | 180.0° |
| C9 | C11 | N1 | C12 | 179.9° | 180.0° |
| C11 | C9 | C10 | H5 | 0.1° | 0.0° |
| C9 | C11 | N1 | H13 | 0.1° | 0.1° |
| C11 | N1 | C12 | H13 | 180.0° | 179.9° |
| C11 | N1 | C12 | C15 | 166.4° | 87.7° |
| C11 | N1 | C12 | C13 | 52.4° | 155.0° |
| C11 | N1 | C12 | H6 | 71.6° | 33.7° |
| C12 | N1 | C11 | O1 | 0.1° | 0.0° |
| N1 | C12 | C15 | C13 | 121.4° | 119.3° |
| N1 | C12 | C15 | H6 | 124.2° | 121.4° |
| N1 | C12 | C15 | S1 | 164.5° | 161.7° |
| N1 | C12 | C13 | H6 | 126.3° | 121.3° |
| N1 | C12 | C13 | C14 | 157.5° | 166.6° |
| N1 | C12 | C13 | H7 | 81.9° | 73.6° |
| N1 | C12 | C13 | H8 | 36.9° | 46.7° |
| N1 | C12 | C15 | H11 | 45.2° | 43.5° |
| N1 | C12 | C15 | H12 | 76.2° | 80.0° |
| O1 | C11 | N1 | H13 | 179.9° | 180.0° |
| C12 | C15 | S1 | H11 | 119.3° | 118.3° |
| C12 | C15 | S1 | H12 | 119.2° | 118.3° |
| C15 | C12 | C13 | H6 | 114.7° | 119.3° |
| C12 | C15 | S1 | O2 | 79.7° | 90.2° |
| C12 | C15 | S1 | O3 | 148.8° | 136.7° |
| C12 | C15 | S1 | C14 | 33.4° | 23.2° |
| C15 | C12 | C13 | C14 | 38.5° | 47.2° |
| C15 | C12 | C13 | H7 | 159.1° | 167.0° |
| C15 | C12 | C13 | H8 | 82.2° | 72.7° |
| C12 | C15 | H11 | H12 | 122.1° | 123.4° |
| C15 | C12 | N1 | H13 | 13.6° | 92.2° |
| S1 | C15 | C12 | C13 | 43.2° | 42.4° |
| C15 | S1 | O2 | O3 | 127.5° | 127.3° |
| C15 | S1 | O2 | C14 | 104.7° | 105.1° |
| C15 | S1 | O3 | C14 | 106.0° | 105.1° |
| C15 | S1 | C14 | C13 | 10.7° | 2.1° |
| S1 | C15 | C12 | H6 | 71.2° | 76.9° |
| C15 | S1 | C14 | H9 | 108.5° | 116.8° |
| C15 | S1 | C14 | H10 | 129.8° | 121.1° |
| S1 | C15 | H11 | H12 | 122.1° | 123.4° |
| C12 | C13 | C14 | S1 | 15.1° | 27.9° |
| C12 | C13 | C14 | H7 | 120.6° | 119.8° |
| C12 | C13 | C14 | H8 | 120.6° | 119.8° |
| C12 | C13 | H7 | H8 | 118.1° | 120.4° |
| C12 | C13 | C14 | H9 | 134.2° | 91.0° |
| C12 | C13 | C14 | H10 | 104.1° | 146.9° |
| C13 | C12 | C15 | H11 | 76.1° | 75.8° |
| C13 | C12 | C15 | H12 | 162.4° | 160.8° |
| C13 | C12 | N1 | H13 | 127.7° | 25.1° |
| O2 | S1 | O3 | C14 | 127.0° | 127.6° |
| O2 | S1 | C14 | C13 | 102.8° | 115.5° |
| O2 | S1 | C14 | H9 | 138.0° | 3.4° |
| O2 | S1 | C14 | H10 | 16.4° | 125.5° |
| O2 | S1 | C15 | H11 | 161.0° | 151.5° |
| O2 | S1 | C15 | H12 | 39.5° | 28.1° |
| O3 | S1 | C14 | C13 | 125.6° | 111.3° |
| O3 | S1 | C14 | H9 | 6.4° | 129.8° |
| O3 | S1 | C14 | H10 | 115.2° | 7.7° |
| O3 | S1 | C15 | H11 | 29.5° | 18.5° |
| O3 | S1 | C15 | H12 | 92.0° | 105.0° |
| S1 | C14 | C13 | H9 | 119.2° | 118.9° |
| S1 | C14 | C13 | H10 | 119.2° | 119.0° |
| S1 | C14 | C13 | H7 | 135.6° | 147.8° |
| S1 | C14 | C13 | H8 | 105.6° | 91.9° |
| S1 | C14 | H9 | H10 | 122.4° | 122.2° |
| C14 | S1 | C15 | H11 | 85.8° | 95.1° |
| C14 | S1 | C15 | H12 | 152.7° | 141.5° |
| C14 | C13 | C12 | H6 | 76.2° | 72.2° |
| C14 | C13 | H7 | H8 | 118.2° | 120.4° |
| C13 | C14 | H9 | H10 | 122.4° | 122.1° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H6 | C12 | C13 | H7 | 44.4° | 47.7° |
| H6 | C12 | C13 | H8 | 163.2° | 168.0° |
| H6 | C12 | C15 | H11 | 169.5° | 164.9° |
| H6 | C12 | C15 | H12 | 48.0° | 41.4° |
| H6 | C12 | N1 | H13 | 108.4° | 146.4° |
| H7 | C13 | C14 | H9 | 105.2° | 28.9° |
| H7 | C13 | C14 | H10 | 16.4° | 93.2° |
| H8 | C13 | C14 | H9 | 13.6° | 149.2° |
| H8 | C13 | C14 | H10 | 135.3° | 27.1° |
| H14 | C5 | C6 | H15 | 0.1° | 0.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
