UZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N4 | sing | 1.28Å | 1.35Å | Aromatic |
| N5 | C7 | doub | 1.32Å | 1.32Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.41Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| N1 | O2 | sing | 1.42Å | 1.39Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N5 | C7 | 106.1° | 110.5° |
| N5 | N4 | N3 | 112.0° | 110.6° |
| N5 | C7 | C8 | 126.7° | 126.6° |
| N5 | C7 | N2 | 107.6° | 106.9° |
| C11 | S1 | C8 | 90.6° | 91.0° |
| S1 | C11 | C10 | 112.4° | 109.8° |
| S1 | C11 | H4 | 123.8° | 125.1° |
| S1 | C8 | C7 | 119.6° | 125.3° |
| S1 | C8 | C9 | 112.1° | 109.4° |
| N4 | N3 | N2 | 105.8° | 106.9° |
| C11 | C10 | C9 | 113.2° | 115.1° |
| C10 | C11 | H4 | 123.8° | 125.1° |
| C11 | C10 | H6 | 123.4° | 122.5° |
| C8 | C7 | N2 | 125.5° | 126.5° |
| C7 | C8 | C9 | 128.3° | 125.2° |
| C7 | N2 | N3 | 108.4° | 105.1° |
| C7 | N2 | C6 | 133.0° | 127.5° |
| C8 | C9 | C10 | 111.6° | 114.7° |
| C8 | C9 | H5 | 124.2° | 122.6° |
| N3 | N2 | C6 | 118.6° | 127.4° |
| C10 | C9 | H5 | 124.2° | 122.7° |
| C9 | C10 | H6 | 123.4° | 122.4° |
| N2 | C6 | C5 | 112.3° | 109.4° |
| N2 | C6 | H2 | 108.8° | 109.5° |
| N2 | C6 | H3 | 108.8° | 109.5° |
| C6 | C5 | C4 | 121.7° | 119.9° |
| C6 | C5 | C12 | 120.1° | 119.8° |
| C5 | C6 | H2 | 108.8° | 109.4° |
| C5 | C6 | H3 | 108.8° | 109.5° |
| C5 | C4 | C3 | 121.2° | 120.1° |
| C4 | C5 | C12 | 118.2° | 120.3° |
| C5 | C4 | H1 | 119.4° | 119.9° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C4 | C3 | H10 | 119.8° | 120.1° |
| C5 | C12 | C13 | 120.8° | 120.1° |
| C5 | C12 | H7 | 119.6° | 119.9° |
| C3 | C2 | C13 | 118.5° | 119.7° |
| C3 | C2 | C1 | 122.5° | 120.1° |
| C2 | C3 | H10 | 119.7° | 120.1° |
| C12 | C13 | C2 | 120.8° | 119.8° |
| C13 | C12 | H7 | 119.6° | 119.9° |
| C12 | C13 | H8 | 119.6° | 120.1° |
| C13 | C2 | C1 | 119.0° | 120.2° |
| C2 | C13 | H8 | 119.6° | 120.1° |
| C2 | C1 | N1 | 116.4° | 119.9° |
| C2 | C1 | O1 | 122.1° | 120.0° |
| C1 | N1 | O2 | 117.8° | 119.9° |
| N1 | C1 | O1 | 121.3° | 120.0° |
| C1 | N1 | H9 | 121.1° | 120.0° |
| O2 | N1 | H9 | 121.1° | 120.0° |
| N1 | O2 | H11 | 109.5° | 114.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | N5 | C7 | C8 | 173.5° | 179.9° |
| N4 | N5 | C7 | N2 | 2.2° | 0.4° |
| N5 | N4 | N3 | N2 | 2.2° | 0.3° |
| N5 | C7 | C8 | S1 | 41.3° | 163.0° |
| C7 | N5 | N4 | N3 | 2.8° | 0.4° |
| N5 | C7 | C8 | N2 | 174.9° | 179.7° |
| N5 | C7 | C8 | C9 | 136.6° | 16.5° |
| N5 | C7 | N2 | N3 | 1.0° | 0.2° |
| N5 | C7 | N2 | C6 | 179.7° | 179.8° |
| S1 | C11 | C10 | H4 | 180.0° | 179.7° |
| C11 | S1 | C8 | C7 | 179.9° | 179.8° |
| C11 | S1 | C8 | C9 | 1.6° | 0.2° |
| S1 | C11 | C10 | C9 | 3.7° | 0.3° |
| S1 | C11 | C10 | H6 | 176.3° | 179.8° |
| C8 | S1 | C11 | C10 | 3.0° | 0.0° |
| S1 | C8 | C7 | C9 | 177.9° | 179.6° |
| S1 | C8 | C7 | N2 | 143.8° | 16.6° |
| S1 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | S1 | C11 | H4 | 177.0° | 179.7° |
| S1 | C8 | C9 | H5 | 179.9° | 179.6° |
| N4 | N3 | N2 | C7 | 0.7° | 0.0° |
| N4 | N3 | N2 | C6 | 178.7° | 180.0° |
| C11 | C10 | C9 | C8 | 2.4° | 0.5° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | H5 | 177.6° | 179.5° |
| C8 | C7 | N2 | N3 | 174.8° | 179.9° |
| C7 | C8 | C9 | C10 | 178.0° | 180.0° |
| C8 | C7 | N2 | C6 | 4.5° | 0.0° |
| C7 | C8 | C9 | H5 | 2.0° | 0.0° |
| N2 | C7 | C8 | C9 | 38.3° | 163.8° |
| C7 | N2 | N3 | C6 | 179.4° | 180.0° |
| C7 | N2 | C6 | C5 | 85.0° | 94.8° |
| C7 | N2 | C6 | H2 | 154.6° | 145.3° |
| C7 | N2 | C6 | H3 | 35.5° | 25.2° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 177.6° | 179.7° |
| N3 | N2 | C6 | C5 | 95.8° | 85.3° |
| N3 | N2 | C6 | H2 | 24.6° | 34.7° |
| N3 | N2 | C6 | H3 | 143.8° | 154.8° |
| C9 | C10 | C11 | H4 | 176.3° | 180.0° |
| N2 | C6 | C5 | H2 | 120.4° | 120.0° |
| N2 | C6 | C5 | H3 | 120.4° | 120.0° |
| N2 | C6 | C5 | C4 | 5.9° | 85.1° |
| N2 | C6 | C5 | C12 | 173.7° | 95.0° |
| N2 | C6 | H2 | H3 | 118.7° | 120.0° |
| C6 | C5 | C4 | C12 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 178.3° | 180.0° |
| C6 | C5 | C12 | C13 | 179.1° | 180.0° |
| C6 | C5 | C4 | H1 | 1.7° | 0.3° |
| C5 | C6 | H2 | H3 | 118.7° | 120.0° |
| C6 | C5 | C12 | H7 | 0.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C4 | C5 | C12 | C13 | 1.2° | 0.0° |
| C4 | C5 | C6 | H2 | 114.5° | 154.9° |
| C4 | C5 | C6 | H3 | 126.3° | 34.9° |
| C4 | C5 | C12 | H7 | 178.8° | 179.9° |
| C5 | C4 | C3 | H10 | 177.8° | 180.0° |
| C3 | C4 | C5 | C12 | 2.1° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C13 | 1.5° | 0.0° |
| C4 | C3 | C2 | C1 | 176.0° | 180.0° |
| C5 | C12 | C13 | H7 | 180.0° | 179.9° |
| C5 | C12 | C13 | C2 | 0.5° | 0.0° |
| C12 | C5 | C4 | H1 | 177.9° | 179.7° |
| C12 | C5 | C6 | H2 | 65.9° | 25.0° |
| C12 | C5 | C6 | H3 | 53.3° | 145.1° |
| C5 | C12 | C13 | H8 | 179.5° | 180.0° |
| C3 | C2 | C13 | C12 | 0.6° | 0.0° |
| C3 | C2 | C13 | C1 | 177.5° | 180.0° |
| C3 | C2 | C1 | N1 | 9.7° | 180.0° |
| C3 | C2 | C1 | O1 | 164.5° | 0.0° |
| C2 | C3 | C4 | H1 | 177.8° | 179.7° |
| C3 | C2 | C13 | H8 | 179.4° | 180.0° |
| C12 | C13 | C2 | H8 | 180.0° | 180.0° |
| C12 | C13 | C2 | C1 | 176.9° | 180.0° |
| C13 | C2 | C1 | N1 | 172.9° | 0.0° |
| C13 | C2 | C1 | O1 | 13.0° | 180.0° |
| C2 | C13 | C12 | H7 | 179.5° | 179.9° |
| C13 | C2 | C3 | H10 | 178.5° | 180.0° |
| C2 | C1 | N1 | O1 | 174.2° | 180.0° |
| C2 | C1 | N1 | O2 | 177.1° | 180.0° |
| C1 | C2 | C13 | H8 | 3.1° | 0.1° |
| C2 | C1 | N1 | H9 | 2.9° | 0.1° |
| C1 | C2 | C3 | H10 | 4.1° | 0.0° |
| C1 | N1 | O2 | H9 | 180.0° | 179.9° |
| C1 | N1 | O2 | H11 | 1.4° | 180.0° |
| O2 | N1 | C1 | O1 | 2.9° | 0.0° |
| O1 | C1 | N1 | H9 | 177.1° | 180.0° |
| H1 | C4 | C3 | H10 | 2.3° | 0.3° |
| H4 | C11 | C10 | H6 | 3.7° | 0.1° |
| H5 | C9 | C10 | H6 | 2.4° | 0.4° |
| H7 | C12 | C13 | H8 | 0.5° | 0.0° |
| H9 | N1 | O2 | H11 | 178.6° | 0.1° |
