U1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.77Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| C11 | N1 | sing | 1.35Å | 1.35Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.8° | 120.0° |
| C | C1 | C6 | 121.0° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.5° | 120.0° |
| C2 | C1 | C6 | 118.2° | 120.0° |
| C1 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C3 | C2 | H3 | 119.2° | 120.0° |
| C2 | C3 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | S | 120.2° | 120.0° |
| C4 | C3 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C5 | C4 | S | 119.4° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C4 | S | O | 108.5° | 106.4° |
| C4 | S | O1 | 107.0° | 106.4° |
| C4 | S | N | 108.3° | 107.2° |
| O | S | O1 | 119.8° | 123.1° |
| O | S | N | 106.1° | 106.4° |
| O1 | S | N | 106.7° | 106.4° |
| S | N | C7 | 117.4° | 120.6° |
| S | N | C10 | 117.6° | 120.6° |
| N | C7 | C8 | 108.3° | 108.6° |
| C7 | N | C10 | 111.7° | 118.8° |
| N | C7 | H7 | 109.8° | 109.6° |
| N | C7 | H8 | 109.8° | 109.6° |
| C7 | C8 | N1 | 109.7° | 108.7° |
| C8 | C7 | H7 | 109.8° | 109.7° |
| C8 | C7 | H8 | 109.8° | 109.7° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.4° | 109.6° |
| C8 | N1 | C9 | 112.4° | 118.8° |
| C8 | N1 | C11 | 120.2° | 120.6° |
| N1 | C8 | H9 | 109.4° | 109.6° |
| N1 | C8 | H10 | 109.4° | 109.7° |
| N1 | C9 | C10 | 110.0° | 108.6° |
| C9 | N1 | C11 | 124.4° | 120.6° |
| N1 | C9 | H11 | 109.3° | 109.6° |
| N1 | C9 | H12 | 109.3° | 109.6° |
| C9 | C10 | N | 109.2° | 108.7° |
| C9 | C10 | H13 | 109.5° | 109.6° |
| C9 | C10 | H14 | 109.5° | 109.8° |
| C10 | C9 | H11 | 109.3° | 109.6° |
| C10 | C9 | H12 | 109.3° | 109.6° |
| N | C10 | H13 | 109.5° | 109.6° |
| N | C10 | H14 | 109.6° | 109.6° |
| N1 | C11 | O2 | 122.4° | 120.0° |
| N1 | C11 | C12 | 117.7° | 120.0° |
| O2 | C11 | C12 | 119.9° | 120.0° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.6° |
| H9 | C8 | H10 | 109.4° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.6° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.4° | 109.5° |
| H17 | C12 | H15 | 109.4° | 109.4° |
| H16 | C12 | H15 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.7° | 179.9° |
| C | C1 | C2 | C3 | 179.9° | 179.9° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C6 | H6 | 0.2° | 0.1° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 119.9° |
| C | C1 | C2 | H3 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.2° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | C | H1 | 89.8° | 90.0° |
| C2 | C1 | C | H2 | 150.1° | 30.1° |
| C2 | C1 | C | H | 30.1° | 150.0° |
| C1 | C2 | C3 | H4 | 179.4° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | S | 179.8° | 179.6° |
| C3 | C4 | C5 | S | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | S | O | 12.0° | 156.5° |
| C3 | C4 | S | O1 | 142.5° | 23.6° |
| C3 | C4 | S | N | 102.7° | 90.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C3 | C2 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | S | O | 166.9° | 23.8° |
| C5 | C4 | S | O1 | 36.4° | 156.7° |
| C5 | C4 | S | N | 78.4° | 89.7° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | C3 | H4 | 179.2° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | S | 179.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C | H1 | 89.9° | 89.9° |
| C6 | C1 | C | H2 | 30.1° | 150.0° |
| C6 | C1 | C | H | 150.1° | 30.0° |
| C6 | C1 | C2 | H3 | 179.8° | 180.0° |
| C4 | S | O | O1 | 123.1° | 122.9° |
| C4 | S | O | N | 116.2° | 114.1° |
| C4 | S | O1 | N | 115.8° | 114.1° |
| C4 | S | N | C7 | 75.6° | 90.0° |
| C4 | S | N | C10 | 62.2° | 90.0° |
| S | C4 | C5 | H5 | 0.3° | 0.2° |
| S | C4 | C3 | H4 | 0.2° | 0.3° |
| O | S | O1 | N | 120.4° | 123.0° |
| O | S | N | C7 | 168.1° | 23.5° |
| O | S | N | C10 | 54.1° | 156.4° |
| O1 | S | N | C7 | 39.3° | 156.4° |
| O1 | S | N | C10 | 177.1° | 23.5° |
| S | N | C7 | C10 | 140.1° | 180.0° |
| S | N | C7 | C8 | 159.3° | 124.8° |
| S | N | C10 | C9 | 160.7° | 124.7° |
| S | N | C7 | H7 | 39.5° | 5.0° |
| S | N | C7 | H8 | 80.9° | 115.3° |
| S | N | C10 | H13 | 40.7° | 5.0° |
| S | N | C10 | H14 | 79.4° | 115.3° |
| N | C7 | C8 | H7 | 119.8° | 119.8° |
| N | C7 | C8 | H8 | 119.8° | 119.8° |
| N | C7 | C8 | N1 | 58.5° | 49.4° |
| C7 | N | C10 | C9 | 59.3° | 55.3° |
| N | C7 | H7 | H8 | 120.6° | 120.3° |
| N | C7 | C8 | H9 | 61.6° | 70.4° |
| N | C7 | C8 | H10 | 178.5° | 169.2° |
| C7 | N | C10 | H13 | 179.2° | 175.0° |
| C7 | N | C10 | H14 | 60.7° | 64.8° |
| C7 | C8 | N1 | H9 | 120.0° | 119.7° |
| C7 | C8 | N1 | H10 | 120.0° | 119.8° |
| C7 | C8 | N1 | C9 | 58.2° | 55.2° |
| C8 | C7 | N | C10 | 60.6° | 55.2° |
| C7 | C8 | N1 | C11 | 103.0° | 125.1° |
| C8 | C7 | H7 | H8 | 120.5° | 120.5° |
| C7 | C8 | H9 | H10 | 119.9° | 120.3° |
| C8 | N1 | C9 | C11 | 160.3° | 179.8° |
| C8 | N1 | C9 | C10 | 56.6° | 55.2° |
| C8 | N1 | C11 | O2 | 3.4° | 174.9° |
| C8 | N1 | C11 | C12 | 175.4° | 5.1° |
| N1 | C8 | C7 | H7 | 178.3° | 169.1° |
| N1 | C8 | C7 | H8 | 61.3° | 70.4° |
| N1 | C8 | H9 | H10 | 119.9° | 120.5° |
| C8 | N1 | C9 | H11 | 63.5° | 175.0° |
| C8 | N1 | C9 | H12 | 176.7° | 64.5° |
| N1 | C9 | C10 | H11 | 120.1° | 119.8° |
| N1 | C9 | C10 | H12 | 120.1° | 119.7° |
| N1 | C9 | C10 | N | 55.5° | 49.4° |
| C9 | N1 | C11 | O2 | 162.3° | 4.8° |
| C9 | N1 | C11 | C12 | 16.5° | 175.2° |
| C9 | N1 | C8 | H9 | 61.8° | 64.5° |
| C9 | N1 | C8 | H10 | 178.3° | 174.9° |
| N1 | C9 | C10 | H13 | 175.5° | 169.2° |
| N1 | C9 | C10 | H14 | 64.4° | 70.4° |
| N1 | C9 | H11 | H12 | 119.8° | 120.4° |
| C9 | C10 | N | H13 | 119.9° | 119.7° |
| C9 | C10 | N | H14 | 120.0° | 120.0° |
| C10 | C9 | N1 | C11 | 103.7° | 125.0° |
| C9 | C10 | H13 | H14 | 120.1° | 120.5° |
| C10 | C9 | H11 | H12 | 119.7° | 120.4° |
| C10 | N | C7 | H7 | 179.6° | 175.0° |
| C10 | N | C7 | H8 | 59.2° | 64.7° |
| N | C10 | H13 | H14 | 120.2° | 120.3° |
| N | C10 | C9 | H11 | 64.6° | 169.2° |
| N | C10 | C9 | H12 | 175.6° | 70.3° |
| N1 | C11 | O2 | C12 | 178.8° | 180.0° |
| C11 | N1 | C8 | H9 | 136.9° | 115.3° |
| C11 | N1 | C8 | H10 | 17.0° | 5.3° |
| N1 | C11 | C12 | H17 | 178.9° | 5.3° |
| N1 | C11 | C12 | H16 | 58.9° | 125.3° |
| N1 | C11 | C12 | H15 | 61.2° | 114.7° |
| C11 | N1 | C9 | H11 | 136.2° | 5.3° |
| C11 | N1 | C9 | H12 | 16.4° | 115.2° |
| O2 | C11 | C12 | H17 | 0.0° | 174.7° |
| O2 | C11 | C12 | H16 | 120.0° | 54.7° |
| O2 | C11 | C12 | H15 | 120.0° | 65.3° |
| C11 | C12 | H17 | H16 | 120.0° | 120.0° |
| C11 | C12 | H17 | H15 | 120.0° | 119.9° |
| C11 | C12 | H16 | H15 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| H7 | C7 | C8 | H9 | 58.3° | 49.4° |
| H7 | C7 | C8 | H10 | 61.6° | 71.0° |
| H8 | C7 | C8 | H9 | 178.6° | 169.9° |
| H8 | C7 | C8 | H10 | 58.7° | 49.4° |
| H13 | C10 | C9 | H11 | 55.4° | 71.1° |
| H13 | C10 | C9 | H12 | 64.5° | 49.5° |
| H14 | C10 | C9 | H11 | 175.5° | 49.3° |
| H14 | C10 | C9 | H12 | 55.6° | 169.8° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H17 | C12 | H16 | H15 | 120.0° | 120.0° |
| H3 | C2 | C3 | H4 | 0.6° | 0.0° |
