U1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| N1 | N | sing | 1.40Å | 1.38Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.52Å | 1.50Å | |
| C10 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| S | C10 | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 120.7° | 120.0° |
| C | C1 | N | 117.1° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| O | C1 | N | 122.1° | 120.0° |
| C1 | N | N1 | 121.5° | 120.0° |
| C1 | N | H3 | 119.2° | 120.0° |
| N | N1 | C2 | 121.5° | 120.0° |
| N | N1 | H4 | 119.2° | 120.1° |
| N1 | N | H3 | 119.2° | 120.0° |
| N1 | C2 | O1 | 121.2° | 120.0° |
| N1 | C2 | C3 | 118.5° | 120.0° |
| C2 | N1 | H4 | 119.3° | 119.9° |
| O1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C3 | C4 | 127.8° | 125.5° |
| C2 | C3 | S | 121.3° | 125.5° |
| C3 | C4 | C5 | 111.4° | 114.1° |
| C4 | C3 | S | 110.9° | 109.1° |
| C3 | C4 | H5 | 124.3° | 123.0° |
| C4 | C5 | C6 | 125.8° | 123.1° |
| C4 | C5 | C10 | 113.4° | 113.9° |
| C5 | C4 | H5 | 124.3° | 122.9° |
| C5 | C6 | C7 | 111.7° | 108.8° |
| C6 | C5 | C10 | 120.7° | 123.0° |
| C5 | C6 | H6 | 108.9° | 109.6° |
| C5 | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | C8 | 112.3° | 109.2° |
| C7 | C6 | H6 | 108.9° | 109.6° |
| C7 | C6 | H7 | 108.9° | 109.7° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | C9 | 110.6° | 109.0° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | H10 | 109.2° | 109.6° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 109.1° | 108.7° |
| C9 | C8 | H10 | 109.2° | 109.6° |
| C9 | C8 | H11 | 109.2° | 109.6° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.6° | 109.6° |
| C9 | C10 | C5 | 125.6° | 124.3° |
| C9 | C10 | S | 121.2° | 124.5° |
| C10 | C9 | H12 | 109.5° | 109.6° |
| C10 | C9 | H13 | 109.6° | 109.6° |
| C5 | C10 | S | 113.3° | 111.1° |
| C10 | S | C3 | 91.0° | 91.8° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.6° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 176.4° | 180.0° |
| C | C1 | N | N1 | 22.9° | 180.0° |
| C | C1 | N | H3 | 157.0° | 0.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 119.9° | 119.9° |
| O | C1 | N | N1 | 160.5° | 0.0° |
| O | C1 | N | H3 | 19.5° | 179.9° |
| O | C1 | C | H | 0.0° | 180.0° |
| O | C1 | C | H1 | 120.0° | 60.0° |
| O | C1 | C | H2 | 120.0° | 60.0° |
| C1 | N | N1 | H3 | 180.0° | 180.0° |
| C1 | N | N1 | C2 | 54.5° | 179.8° |
| C1 | N | N1 | H4 | 125.5° | 0.1° |
| N | C1 | C | H | 176.6° | 0.0° |
| N | C1 | C | H1 | 63.4° | 120.0° |
| N | C1 | C | H2 | 56.6° | 120.0° |
| N | N1 | C2 | H4 | 180.0° | 179.8° |
| N | N1 | C2 | O1 | 36.5° | 0.1° |
| N | N1 | C2 | C3 | 139.7° | 180.0° |
| N1 | C2 | O1 | C3 | 176.1° | 179.9° |
| N1 | C2 | C3 | C4 | 31.0° | 180.0° |
| N1 | C2 | C3 | S | 151.6° | 0.2° |
| C2 | N1 | N | H3 | 125.5° | 0.3° |
| O1 | C2 | C3 | C4 | 145.3° | 0.0° |
| O1 | C2 | C3 | S | 32.2° | 179.9° |
| O1 | C2 | N1 | H4 | 143.5° | 179.7° |
| C2 | C3 | C4 | S | 177.7° | 179.9° |
| C2 | C3 | C4 | C5 | 176.8° | 179.8° |
| C2 | C3 | S | C10 | 176.7° | 179.8° |
| C3 | C2 | N1 | H4 | 40.3° | 0.2° |
| C2 | C3 | C4 | H5 | 3.2° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C3 | C4 | C5 | C10 | 0.1° | 0.2° |
| C4 | C3 | S | C10 | 1.1° | 0.3° |
| C4 | C5 | C6 | C10 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 168.7° | 162.6° |
| C4 | C5 | C10 | C9 | 179.0° | 180.0° |
| C4 | C5 | C10 | S | 0.7° | 0.0° |
| C5 | C4 | C3 | S | 0.9° | 0.4° |
| C4 | C5 | C6 | H6 | 48.4° | 77.6° |
| C4 | C5 | C6 | H7 | 71.0° | 42.6° |
| C5 | C6 | C7 | H6 | 120.3° | 119.8° |
| C5 | C6 | C7 | H7 | 120.3° | 119.9° |
| C5 | C6 | C7 | C8 | 43.8° | 51.2° |
| C6 | C5 | C10 | C9 | 0.7° | 0.0° |
| C6 | C5 | C10 | S | 179.6° | 180.0° |
| C6 | C5 | C4 | H5 | 0.5° | 0.0° |
| C5 | C6 | H6 | H7 | 119.0° | 120.3° |
| C5 | C6 | C7 | H8 | 76.7° | 171.0° |
| C5 | C6 | C7 | H9 | 164.2° | 68.8° |
| C6 | C7 | C8 | H8 | 120.4° | 119.9° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 64.6° | 70.9° |
| C7 | C6 | C5 | C10 | 11.6° | 17.4° |
| C7 | C6 | H6 | H7 | 119.0° | 120.4° |
| C6 | C7 | H8 | H9 | 118.7° | 120.1° |
| C6 | C7 | C8 | H10 | 175.3° | 49.0° |
| C6 | C7 | C8 | H11 | 55.6° | 169.2° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | C10 | 48.8° | 50.1° |
| C8 | C7 | C6 | H6 | 164.1° | 68.6° |
| C8 | C7 | C6 | H7 | 76.6° | 171.1° |
| C8 | C7 | H8 | H9 | 118.7° | 120.1° |
| C7 | C8 | H10 | H11 | 119.5° | 120.2° |
| C7 | C8 | C9 | H12 | 71.1° | 169.8° |
| C7 | C8 | C9 | H13 | 168.7° | 69.7° |
| C8 | C9 | C10 | H12 | 119.9° | 119.7° |
| C8 | C9 | C10 | H13 | 120.0° | 119.8° |
| C8 | C9 | C10 | C5 | 17.8° | 16.6° |
| C8 | C9 | C10 | S | 161.8° | 163.4° |
| C9 | C8 | C7 | H8 | 55.8° | 169.2° |
| C9 | C8 | C7 | H9 | 175.0° | 49.1° |
| C9 | C8 | H10 | H11 | 119.5° | 120.3° |
| C8 | C9 | H12 | H13 | 120.2° | 120.4° |
| C9 | C10 | C5 | S | 179.7° | 180.0° |
| C9 | C10 | S | C3 | 178.7° | 179.8° |
| C10 | C9 | C8 | H10 | 168.9° | 69.8° |
| C10 | C9 | C8 | H11 | 71.4° | 170.0° |
| C10 | C9 | H12 | H13 | 120.2° | 120.4° |
| C5 | C10 | S | C3 | 1.0° | 0.2° |
| C10 | C5 | C4 | H5 | 179.9° | 180.0° |
| C10 | C5 | C6 | H6 | 132.0° | 102.4° |
| C10 | C5 | C6 | H7 | 108.7° | 137.3° |
| C5 | C10 | C9 | H12 | 102.1° | 136.3° |
| C5 | C10 | C9 | H13 | 137.8° | 103.2° |
| S | C10 | C9 | H12 | 78.3° | 43.7° |
| S | C10 | C9 | H13 | 41.9° | 76.8° |
| S | C3 | C4 | H5 | 179.1° | 179.9° |
| H4 | N1 | N | H3 | 54.4° | 179.9° |
| H6 | C6 | C7 | H8 | 43.7° | 51.3° |
| H6 | C6 | C7 | H9 | 75.5° | 171.4° |
| H7 | C6 | C7 | H8 | 163.0° | 69.0° |
| H7 | C6 | C7 | H9 | 43.9° | 51.1° |
| H8 | C7 | C8 | H10 | 64.3° | 70.9° |
| H8 | C7 | C8 | H11 | 176.0° | 49.3° |
| H9 | C7 | C8 | H10 | 54.8° | 168.9° |
| H9 | C7 | C8 | H11 | 64.8° | 70.8° |
| H10 | C8 | C9 | H12 | 49.0° | 50.0° |
| H10 | C8 | C9 | H13 | 71.1° | 170.4° |
| H11 | C8 | C9 | H12 | 168.7° | 70.3° |
| H11 | C8 | C9 | H13 | 48.5° | 50.2° |
| H | C | H1 | H2 | 120.0° | 120.1° |
