UJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O1 | C3 | sing | 1.43Å | 1.43Å | |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| C3 | C9 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C9 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 112.3° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H13 | 108.7° | 111.0° |
| N1 | C2 | C3 | 110.2° | 109.5° |
| N1 | C2 | H4 | 109.3° | 109.5° |
| N1 | C2 | H5 | 109.3° | 109.4° |
| C2 | N1 | H13 | 108.8° | 111.0° |
| C2 | C3 | O1 | 107.0° | 109.7° |
| C2 | C3 | C9 | 112.1° | 109.7° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C2 | C3 | H6 | 108.9° | 109.7° |
| C3 | O1 | C4 | 112.1° | 113.8° |
| O1 | C3 | C9 | 109.6° | 108.3° |
| O1 | C3 | H6 | 110.1° | 109.8° |
| O1 | C4 | C5 | 111.4° | 109.5° |
| O1 | C4 | H7 | 109.0° | 109.5° |
| O1 | C4 | H8 | 109.0° | 109.5° |
| C3 | C9 | S1 | 123.3° | 126.2° |
| C3 | C9 | C6 | 124.6° | 123.8° |
| C9 | C3 | H6 | 109.2° | 109.7° |
| C4 | C5 | C6 | 109.6° | 108.0° |
| C5 | C4 | H7 | 109.0° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.7° |
| C4 | C5 | H10 | 109.4° | 109.8° |
| S1 | C9 | C6 | 112.1° | 110.0° |
| C9 | S1 | C8 | 90.9° | 91.1° |
| C9 | C6 | C5 | 119.9° | 121.6° |
| C9 | C6 | C7 | 112.1° | 113.8° |
| S1 | C8 | C7 | 112.3° | 109.6° |
| S1 | C8 | H12 | 123.9° | 125.2° |
| C5 | C6 | C7 | 128.0° | 124.7° |
| C6 | C5 | H9 | 109.4° | 109.8° |
| C6 | C5 | H10 | 109.4° | 109.8° |
| C6 | C7 | C8 | 112.5° | 115.6° |
| C6 | C7 | H11 | 123.8° | 122.2° |
| C8 | C7 | H11 | 123.8° | 122.2° |
| C7 | C8 | H12 | 123.8° | 125.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H13 | 120.4° | 124.0° |
| C1 | N1 | C2 | C3 | 177.8° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 62.1° | 60.0° |
| C1 | N1 | C2 | H5 | 57.7° | 60.0° |
| N1 | C2 | C3 | H4 | 120.1° | 120.0° |
| N1 | C2 | C3 | H5 | 120.1° | 120.0° |
| N1 | C2 | C3 | O1 | 56.6° | 61.2° |
| N1 | C2 | C3 | C9 | 176.8° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H4 | H5 | 119.7° | 119.9° |
| N1 | C2 | C3 | H6 | 62.3° | 59.4° |
| C2 | C3 | O1 | C9 | 121.8° | 119.7° |
| C2 | C3 | O1 | H6 | 118.2° | 120.6° |
| C2 | C3 | O1 | C4 | 170.1° | 170.0° |
| C2 | C3 | C9 | H6 | 120.7° | 120.5° |
| C2 | C3 | C9 | S1 | 48.0° | 45.5° |
| C2 | C3 | C9 | C6 | 133.1° | 134.5° |
| C3 | C2 | H4 | H5 | 119.7° | 120.0° |
| C3 | C2 | N1 | H13 | 57.4° | 56.0° |
| O1 | C3 | C9 | H6 | 120.6° | 119.8° |
| C3 | O1 | C4 | C5 | 68.6° | 71.2° |
| O1 | C3 | C9 | S1 | 166.6° | 165.2° |
| O1 | C3 | C9 | C6 | 14.4° | 14.8° |
| O1 | C3 | C2 | H4 | 176.8° | 58.8° |
| O1 | C3 | C2 | H5 | 63.5° | 178.8° |
| C3 | O1 | C4 | H7 | 171.1° | 48.9° |
| C3 | O1 | C4 | H8 | 51.7° | 168.8° |
| C4 | O1 | C3 | C9 | 48.3° | 50.3° |
| O1 | C4 | C5 | H7 | 120.3° | 120.0° |
| O1 | C4 | C5 | H8 | 120.3° | 120.0° |
| O1 | C4 | C5 | C6 | 48.3° | 49.1° |
| C4 | O1 | C3 | H6 | 71.8° | 69.4° |
| O1 | C4 | H7 | H8 | 119.1° | 120.0° |
| O1 | C4 | C5 | H9 | 71.7° | 70.5° |
| O1 | C4 | C5 | H10 | 168.3° | 168.8° |
| C3 | C9 | S1 | C6 | 179.1° | 180.0° |
| C3 | C9 | S1 | C8 | 179.6° | 180.0° |
| C3 | C9 | C6 | C5 | 1.3° | 0.0° |
| C3 | C9 | C6 | C7 | 178.1° | 179.9° |
| C9 | C3 | C2 | H4 | 63.1° | 60.0° |
| C9 | C3 | C2 | H5 | 56.7° | 60.0° |
| C4 | C5 | C6 | C9 | 14.9° | 16.7° |
| C4 | C5 | C6 | H9 | 120.0° | 119.6° |
| C4 | C5 | C6 | H10 | 120.0° | 119.7° |
| C4 | C5 | C6 | C7 | 165.9° | 163.4° |
| C5 | C4 | H7 | H8 | 119.1° | 119.9° |
| C4 | C5 | H9 | H10 | 120.0° | 120.7° |
| S1 | C9 | C6 | C5 | 177.7° | 180.0° |
| S1 | C9 | C6 | C7 | 2.9° | 0.1° |
| C9 | S1 | C8 | C7 | 0.6° | 0.0° |
| S1 | C9 | C3 | H6 | 72.7° | 75.1° |
| C9 | S1 | C8 | H12 | 179.4° | 180.0° |
| C6 | C9 | S1 | C8 | 1.4° | 0.1° |
| C9 | C6 | C5 | C7 | 179.3° | 179.9° |
| C9 | C6 | C7 | C8 | 3.4° | 0.1° |
| C6 | C9 | C3 | H6 | 106.3° | 104.9° |
| C9 | C6 | C5 | H9 | 105.2° | 102.9° |
| C9 | C6 | C5 | H10 | 134.9° | 136.4° |
| C9 | C6 | C7 | H11 | 176.6° | 180.0° |
| S1 | C8 | C7 | C6 | 2.3° | 0.0° |
| S1 | C8 | C7 | H12 | 180.0° | 180.0° |
| S1 | C8 | C7 | H11 | 177.7° | 180.0° |
| C5 | C6 | C7 | C8 | 177.3° | 180.0° |
| C6 | C5 | C4 | H7 | 168.6° | 70.9° |
| C6 | C5 | C4 | H8 | 71.9° | 169.2° |
| C6 | C5 | H9 | H10 | 119.9° | 120.7° |
| C5 | C6 | C7 | H11 | 2.7° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C7 | C6 | C5 | H9 | 74.1° | 77.0° |
| C7 | C6 | C5 | H10 | 45.8° | 43.7° |
| C6 | C7 | C8 | H12 | 177.7° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H13 | 59.5° | 64.0° |
| H2 | C1 | N1 | H13 | 60.4° | 176.1° |
| H3 | C1 | N1 | H13 | 179.5° | 56.0° |
| H4 | C2 | C3 | H6 | 57.8° | 179.4° |
| H4 | C2 | N1 | H13 | 177.5° | 64.0° |
| H5 | C2 | C3 | H6 | 177.5° | 60.6° |
| H5 | C2 | N1 | H13 | 62.8° | 176.0° |
| H7 | C4 | C5 | H9 | 48.6° | 169.5° |
| H7 | C4 | C5 | H10 | 71.4° | 48.8° |
| H8 | C4 | C5 | H9 | 168.0° | 49.5° |
| H8 | C4 | C5 | H10 | 48.1° | 71.2° |
| H11 | C7 | C8 | H12 | 2.3° | 0.0° |
