U7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O | doub | 1.42Å | 1.45Å | |
| S | N4 | sing | 1.66Å | 1.59Å | |
| S | C | sing | 1.76Å | 1.60Å | |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.39Å | Aromatic |
| N1 | N | sing | 1.28Å | 1.40Å | Aromatic |
| N4 | H41N | sing | 0.97Å | 1.00Å | |
| N4 | H42N | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HA | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 109.2° | 123.2° |
| O1 | S | N4 | 111.1° | 106.4° |
| O1 | S | C | 108.2° | 106.5° |
| O | S | N4 | 109.1° | 106.4° |
| O | S | C | 110.2° | 106.4° |
| N4 | S | C | 109.1° | 107.2° |
| S | N4 | H41N | 109.5° | 120.1° |
| S | N4 | H42N | 109.5° | 120.0° |
| S | C | C5 | 121.7° | 119.9° |
| S | C | C1 | 118.8° | 120.0° |
| C5 | C | C1 | 119.4° | 120.1° |
| C | C5 | C4 | 119.6° | 120.3° |
| C | C5 | H5 | 120.2° | 119.9° |
| C | C1 | C2 | 121.7° | 119.9° |
| C | C1 | H1 | 119.2° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C3 | C2 | C1 | 118.7° | 119.7° |
| C3 | C2 | C6 | 122.8° | 120.2° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C1 | C2 | C6 | 118.5° | 120.1° |
| C2 | C1 | H1 | 119.2° | 120.1° |
| C2 | C6 | N3 | 132.5° | 126.5° |
| C2 | C6 | N | 118.0° | 126.6° |
| N3 | C6 | N | 109.5° | 107.0° |
| C6 | N3 | N2 | 106.8° | 105.2° |
| C6 | N3 | HA | 126.6° | 127.4° |
| C6 | N | N1 | 110.7° | 110.6° |
| N3 | N2 | N1 | 108.8° | 106.9° |
| N2 | N3 | HA | 126.6° | 127.4° |
| N2 | N1 | N | 104.1° | 110.4° |
| H41N | N4 | H42N | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O | N4 | 121.6° | 122.9° |
| O1 | S | O | C | 118.7° | 123.0° |
| O1 | S | N4 | C | 119.2° | 113.6° |
| O1 | S | C | C5 | 8.8° | 23.5° |
| O1 | S | C | C1 | 171.2° | 156.2° |
| O1 | S | N4 | H41N | 180.0° | 113.6° |
| O1 | S | N4 | H42N | 60.0° | 66.5° |
| O | S | N4 | C | 120.4° | 113.5° |
| O | S | C | C5 | 128.1° | 156.5° |
| O | S | C | C1 | 51.9° | 23.2° |
| O | S | N4 | H41N | 59.6° | 113.5° |
| O | S | N4 | H42N | 60.4° | 66.4° |
| N4 | S | C | C5 | 112.2° | 90.0° |
| N4 | S | C | C1 | 67.8° | 90.3° |
| S | N4 | H41N | H42N | 120.0° | 179.9° |
| S | C | C5 | C1 | 179.9° | 179.7° |
| S | C | C5 | C4 | 179.6° | 180.0° |
| S | C | C1 | C2 | 179.8° | 179.8° |
| C | S | N4 | H41N | 60.8° | 0.0° |
| C | S | N4 | H42N | 179.2° | 179.9° |
| S | C | C5 | H5 | 0.4° | 0.0° |
| S | C | C1 | H1 | 0.1° | 0.0° |
| C | C5 | C4 | H5 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C | C1 | C2 | 0.1° | 0.6° |
| C5 | C | C1 | H1 | 179.9° | 179.7° |
| C | C5 | C4 | H4 | 179.3° | 180.0° |
| C1 | C | C5 | C4 | 0.5° | 0.3° |
| C | C1 | C2 | C3 | 0.4° | 0.6° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C6 | 179.8° | 179.7° |
| C1 | C | C5 | H5 | 179.5° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C2 | C1 | C6 | 179.8° | 179.8° |
| C3 | C2 | C6 | N3 | 177.7° | 0.0° |
| C3 | C2 | C6 | N | 1.1° | 179.7° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C1 | C2 | C6 | N3 | 2.5° | 179.7° |
| C1 | C2 | C6 | N | 178.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C6 | N3 | N | 178.9° | 179.7° |
| C2 | C6 | N3 | N2 | 178.4° | 180.0° |
| C2 | C6 | N | N1 | 178.9° | 179.8° |
| C6 | C2 | C1 | H1 | 0.2° | 0.1° |
| C6 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C6 | N3 | HA | 1.7° | 0.1° |
| C6 | N3 | N2 | HA | 180.0° | 179.9° |
| C6 | N3 | N2 | N1 | 2.5° | 0.0° |
| N3 | C6 | N | N1 | 2.0° | 0.5° |
| N | C6 | N3 | N2 | 2.7° | 0.3° |
| C6 | N | N1 | N2 | 0.4° | 0.5° |
| N | C6 | N3 | HA | 177.3° | 179.8° |
| N3 | N2 | N1 | N | 1.3° | 0.3° |
| N1 | N2 | N3 | HA | 177.5° | 179.9° |
| H5 | C5 | C4 | H4 | 0.8° | 0.0° |
| H4 | C4 | C3 | H3 | 0.5° | 0.0° |
