U3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N08 | sing | 1.47Å | 1.44Å | |
| C07 | C06 | sing | 1.54Å | 1.50Å | |
| N08 | C04 | sing | 1.37Å | 1.47Å | |
| BR11 | C10 | sing | 1.89Å | 1.94Å | |
| N09 | C10 | sing | 1.35Å | 1.48Å | |
| N09 | C03 | sing | 1.37Å | 1.48Å | |
| C10 | C12 | doub | 1.35Å | 1.52Å | |
| C06 | N05 | sing | 1.47Å | 1.44Å | |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| C04 | N05 | doub | 1.29Å | 1.46Å | |
| C03 | C02 | doub | 1.37Å | 1.52Å | |
| C12 | C13 | sing | 1.41Å | 1.49Å | |
| C02 | C13 | sing | 1.47Å | 1.49Å | |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C07 | C06 | 107.6° | 103.3° |
| C07 | N08 | C04 | 108.2° | 108.3° |
| N08 | C07 | H072 | 109.9° | 110.7° |
| N08 | C07 | H071 | 110.0° | 110.7° |
| C07 | N08 | H081 | 125.9° | 125.8° |
| C07 | C06 | N05 | 107.8° | 104.1° |
| C07 | C06 | H062 | 109.9° | 110.4° |
| C07 | C06 | H061 | 109.9° | 110.8° |
| C06 | C07 | H072 | 110.0° | 110.8° |
| C06 | C07 | H071 | 110.0° | 110.5° |
| N08 | C04 | C03 | 124.9° | 122.9° |
| N08 | C04 | N05 | 108.1° | 114.1° |
| C04 | N08 | H081 | 125.9° | 125.8° |
| BR11 | C10 | N09 | 119.5° | 119.2° |
| BR11 | C10 | C12 | 120.2° | 119.2° |
| C10 | N09 | C03 | 120.5° | 122.0° |
| N09 | C10 | C12 | 120.4° | 121.5° |
| C10 | N09 | H091 | 119.7° | 119.0° |
| N09 | C03 | C04 | 118.3° | 119.9° |
| N09 | C03 | C02 | 119.6° | 120.2° |
| C03 | N09 | H091 | 119.8° | 119.0° |
| C10 | C12 | C13 | 119.4° | 119.5° |
| C10 | C12 | H121 | 120.3° | 120.3° |
| C06 | N05 | C04 | 108.3° | 110.1° |
| N05 | C06 | H062 | 109.9° | 110.5° |
| N05 | C06 | H061 | 109.9° | 110.4° |
| C03 | C04 | N05 | 126.9° | 123.0° |
| C04 | C03 | C02 | 122.1° | 119.9° |
| C03 | C02 | C13 | 120.1° | 118.5° |
| C03 | C02 | O01 | 120.0° | 120.8° |
| C12 | C13 | C02 | 120.0° | 118.2° |
| C12 | C13 | O14 | 118.9° | 120.9° |
| C13 | C12 | H121 | 120.3° | 120.2° |
| C13 | C02 | O01 | 119.9° | 120.8° |
| C02 | C13 | O14 | 121.2° | 120.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| H062 | C06 | H061 | 109.5° | 110.5° |
| H072 | C07 | H071 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H072 | 119.7° | 118.5° |
| N08 | C07 | C06 | H071 | 119.7° | 118.4° |
| C07 | N08 | C04 | H081 | 180.0° | 179.9° |
| N08 | C07 | C06 | N05 | 0.1° | 0.0° |
| C07 | N08 | C04 | C03 | 179.2° | 180.0° |
| C07 | N08 | C04 | N05 | 0.9° | 0.3° |
| N08 | C07 | C06 | H062 | 119.8° | 118.6° |
| N08 | C07 | C06 | H061 | 119.7° | 118.7° |
| N08 | C07 | H072 | H071 | 120.9° | 123.1° |
| C06 | C07 | N08 | C04 | 0.6° | 0.1° |
| C07 | C06 | N05 | H062 | 119.7° | 118.5° |
| C07 | C06 | N05 | H061 | 119.7° | 118.9° |
| C07 | C06 | N05 | C04 | 0.5° | 0.1° |
| C07 | C06 | H062 | H061 | 120.8° | 122.8° |
| C06 | C07 | H072 | H071 | 120.9° | 123.0° |
| C06 | C07 | N08 | H081 | 179.4° | 180.0° |
| N08 | C04 | C03 | N09 | 8.2° | 0.3° |
| N08 | C04 | N05 | C06 | 0.8° | 0.2° |
| N08 | C04 | C03 | N05 | 178.0° | 179.7° |
| N08 | C04 | C03 | C02 | 170.8° | 179.7° |
| C04 | N08 | C07 | H072 | 119.1° | 118.4° |
| C04 | N08 | C07 | H071 | 120.3° | 118.4° |
| BR11 | C10 | N09 | C12 | 179.8° | 179.3° |
| BR11 | C10 | N09 | C03 | 179.7° | 179.7° |
| BR11 | C10 | C12 | C13 | 179.9° | 180.0° |
| BR11 | C10 | C12 | H121 | 0.2° | 0.6° |
| BR11 | C10 | N09 | H091 | 0.3° | 0.7° |
| C10 | N09 | C03 | H091 | 180.0° | 179.6° |
| C10 | N09 | C03 | C04 | 179.5° | 180.0° |
| C10 | N09 | C03 | C02 | 0.4° | 0.0° |
| N09 | C10 | C12 | C13 | 0.0° | 0.6° |
| N09 | C10 | C12 | H121 | 180.0° | 180.0° |
| C03 | N09 | C10 | C12 | 0.5° | 0.4° |
| N09 | C03 | C04 | C02 | 179.0° | 179.9° |
| N09 | C03 | C04 | N05 | 173.8° | 180.0° |
| N09 | C03 | C02 | C13 | 0.1° | 0.1° |
| N09 | C03 | C02 | O01 | 179.8° | 179.7° |
| C10 | C12 | C13 | H121 | 180.0° | 179.4° |
| C10 | C12 | C13 | C02 | 0.5° | 0.6° |
| C10 | C12 | C13 | O14 | 179.9° | 179.3° |
| C12 | C10 | N09 | H091 | 179.5° | 180.0° |
| C06 | N05 | C04 | C03 | 179.1° | 180.0° |
| N05 | C06 | H062 | H061 | 120.8° | 122.5° |
| N05 | C06 | C07 | H072 | 119.6° | 118.5° |
| N05 | C06 | C07 | H071 | 119.8° | 118.4° |
| C04 | C03 | C02 | C13 | 178.9° | 180.0° |
| C04 | C03 | C02 | O01 | 0.8° | 0.2° |
| C03 | C04 | N08 | H081 | 0.8° | 0.2° |
| C04 | C03 | N09 | H091 | 0.5° | 0.3° |
| N05 | C04 | C03 | C02 | 7.2° | 0.0° |
| C04 | N05 | C06 | H062 | 119.2° | 118.7° |
| C04 | N05 | C06 | H061 | 120.2° | 118.8° |
| N05 | C04 | N08 | H081 | 179.1° | 179.9° |
| C03 | C02 | C13 | C12 | 0.6° | 0.2° |
| C03 | C02 | C13 | O01 | 179.6° | 179.8° |
| C03 | C02 | C13 | O14 | 180.0° | 179.7° |
| C02 | C03 | N09 | H091 | 179.6° | 179.6° |
| C03 | C02 | O01 | H1 | 179.8° | 179.7° |
| C12 | C13 | C02 | O14 | 179.3° | 179.9° |
| C12 | C13 | C02 | O01 | 179.8° | 180.0° |
| C02 | C13 | C12 | H121 | 179.4° | 180.0° |
| C13 | C02 | O01 | H1 | 0.2° | 0.0° |
| O01 | C02 | C13 | O14 | 0.4° | 0.1° |
| O14 | C13 | C12 | H121 | 0.1° | 0.1° |
| H062 | C06 | C07 | H072 | 0.1° | 122.9° |
| H062 | C06 | C07 | H071 | 120.5° | 0.2° |
| H061 | C06 | C07 | H072 | 120.7° | 0.2° |
| H061 | C06 | C07 | H071 | 0.1° | 122.9° |
| H072 | C07 | N08 | H081 | 60.9° | 61.4° |
| H071 | C07 | N08 | H081 | 59.7° | 61.7° |
