5UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C | doub | 1.22Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C1 | 118.6° | 119.2° |
| C5 | C4 | N1 | 123.8° | 121.0° |
| C5 | C4 | H2 | 118.1° | 119.4° |
| C4 | C5 | H3 | 120.7° | 120.4° |
| C5 | C1 | C | 122.8° | 120.9° |
| C5 | C1 | C2 | 118.6° | 118.3° |
| C1 | C5 | H3 | 120.7° | 120.4° |
| C4 | N1 | C3 | 116.9° | 121.9° |
| N1 | C4 | H2 | 118.0° | 119.5° |
| O | C | C1 | 119.6° | 120.0° |
| O | C | N | 123.0° | 120.1° |
| C1 | C | N | 117.5° | 120.0° |
| C | C1 | C2 | 118.4° | 120.9° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H6 | 120.0° | 120.0° |
| N1 | C3 | C2 | 123.3° | 120.7° |
| N1 | C3 | C6 | 116.4° | 119.7° |
| C1 | C2 | C3 | 118.7° | 118.9° |
| C1 | C2 | H1 | 120.6° | 120.5° |
| C2 | C3 | C6 | 120.3° | 119.6° |
| C3 | C2 | H1 | 120.7° | 120.6° |
| C3 | C6 | N3 | 121.3° | 122.4° |
| C3 | C6 | C7 | 124.2° | 122.4° |
| N3 | C6 | C7 | 114.5° | 115.2° |
| C6 | N3 | C8 | 110.3° | 116.9° |
| C6 | C7 | S | 111.7° | 108.3° |
| C6 | C7 | H4 | 124.2° | 125.9° |
| N3 | C8 | S | 114.8° | 109.5° |
| N3 | C8 | N2 | 124.4° | 125.3° |
| C7 | S | C8 | 88.8° | 90.1° |
| S | C7 | H4 | 124.2° | 125.8° |
| S | C8 | N2 | 120.8° | 125.3° |
| C8 | N2 | H7 | 109.5° | 120.0° |
| C8 | N2 | H8 | 109.4° | 120.0° |
| H5 | N | H6 | 120.0° | 120.0° |
| H7 | N2 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C1 | H3 | 180.0° | 180.0° |
| C5 | C4 | N1 | H2 | 180.0° | 180.0° |
| C4 | C5 | C1 | C | 174.7° | 179.7° |
| C5 | C4 | N1 | C3 | 0.5° | 0.1° |
| C4 | C5 | C1 | C2 | 1.5° | 0.0° |
| C1 | C5 | C4 | N1 | 0.7° | 0.0° |
| C5 | C1 | C | O | 39.9° | 179.7° |
| C5 | C1 | C | C2 | 176.2° | 179.7° |
| C5 | C1 | C | N | 140.6° | 0.3° |
| C5 | C1 | C2 | C3 | 1.3° | 0.0° |
| C5 | C1 | C2 | H1 | 178.7° | 180.0° |
| C1 | C5 | C4 | H2 | 179.3° | 180.0° |
| C4 | N1 | C3 | C2 | 0.8° | 0.1° |
| C4 | N1 | C3 | C6 | 179.1° | 180.0° |
| N1 | C4 | C5 | H3 | 179.3° | 180.0° |
| O | C | C1 | N | 179.5° | 180.0° |
| O | C | C1 | C2 | 143.9° | 0.0° |
| O | C | N | H5 | 0.0° | 0.0° |
| O | C | N | H6 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 175.1° | 179.8° |
| C | C1 | C2 | H1 | 4.9° | 0.3° |
| C | C1 | C5 | H3 | 5.3° | 0.3° |
| C1 | C | N | H5 | 179.5° | 180.0° |
| C1 | C | N | H6 | 0.6° | 0.0° |
| N | C | C1 | C2 | 35.6° | 180.0° |
| C | N | H5 | H6 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 0.1° | 0.1° |
| N1 | C3 | C2 | C6 | 179.9° | 179.9° |
| N1 | C3 | C6 | N3 | 22.6° | 180.0° |
| N1 | C3 | C6 | C7 | 156.6° | 0.3° |
| N1 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | N1 | C4 | H2 | 179.5° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| C2 | C1 | C5 | H3 | 178.5° | 180.0° |
| C2 | C3 | C6 | N3 | 157.3° | 0.1° |
| C2 | C3 | C6 | C7 | 23.5° | 179.8° |
| C3 | C6 | N3 | C7 | 179.3° | 179.7° |
| C3 | C6 | N3 | C8 | 178.9° | 180.0° |
| C3 | C6 | C7 | S | 178.8° | 180.0° |
| C6 | C3 | C2 | H1 | 0.0° | 0.1° |
| C3 | C6 | C7 | H4 | 1.2° | 0.1° |
| N3 | C6 | C7 | S | 0.4° | 0.3° |
| C6 | N3 | C8 | S | 0.1° | 0.1° |
| C6 | N3 | C8 | N2 | 179.3° | 179.9° |
| N3 | C6 | C7 | H4 | 179.6° | 179.8° |
| C7 | C6 | N3 | C8 | 0.3° | 0.3° |
| C6 | C7 | S | H4 | 180.0° | 179.9° |
| C6 | C7 | S | C8 | 0.3° | 0.2° |
| N3 | C8 | S | C7 | 0.1° | 0.1° |
| N3 | C8 | S | N2 | 179.4° | 180.0° |
| N3 | C8 | N2 | H7 | 0.0° | 180.0° |
| N3 | C8 | N2 | H8 | 120.0° | 0.1° |
| C7 | S | C8 | N2 | 179.5° | 179.9° |
| C8 | S | C7 | H4 | 179.7° | 179.9° |
| S | C8 | N2 | H7 | 179.3° | 0.0° |
| S | C8 | N2 | H8 | 59.3° | 180.0° |
| C8 | N2 | H7 | H8 | 120.0° | 179.9° |
| H2 | C4 | C5 | H3 | 0.7° | 0.0° |
