5V7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C6 | sing | 1.47Å | 1.46Å | |
| C9 | N4 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C8 | sing | 1.36Å | 1.35Å | |
| C7 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.38Å | |
| C3 | C1 | sing | 1.48Å | 1.47Å | |
| C8 | N3 | doub | 1.30Å | 1.31Å | |
| C1 | N1 | sing | 1.33Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C | S | sing | 1.76Å | 1.74Å | Aromatic |
| C | N | sing | 1.39Å | 1.34Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C6 | 123.8° | 121.4° |
| O | C9 | N4 | 121.2° | 121.4° |
| C4 | C5 | C6 | 116.7° | 118.6° |
| C5 | C4 | N2 | 124.3° | 121.5° |
| C4 | C5 | H1 | 121.6° | 120.6° |
| C5 | C4 | H2 | 117.8° | 119.2° |
| C5 | C6 | C9 | 121.2° | 122.9° |
| C5 | C6 | C7 | 120.3° | 118.9° |
| C6 | C5 | H1 | 121.6° | 120.7° |
| C4 | N2 | C3 | 119.4° | 122.6° |
| N2 | C4 | H2 | 117.9° | 119.2° |
| C6 | C9 | N4 | 115.0° | 117.2° |
| C9 | C6 | C7 | 118.6° | 118.2° |
| C9 | N4 | C8 | 122.8° | 120.5° |
| C9 | N4 | H3 | 118.6° | 119.7° |
| C6 | C7 | C3 | 118.7° | 118.5° |
| C6 | C7 | N3 | 122.5° | 119.1° |
| N2 | C3 | C7 | 120.5° | 119.9° |
| N2 | C3 | C1 | 116.0° | 120.1° |
| N4 | C8 | N3 | 125.2° | 123.5° |
| C8 | N4 | H3 | 118.6° | 119.7° |
| N4 | C8 | H4 | 117.4° | 118.3° |
| C3 | C7 | N3 | 118.8° | 122.5° |
| C7 | C3 | C1 | 123.3° | 120.1° |
| C7 | N3 | C8 | 116.0° | 121.5° |
| C3 | C1 | N1 | 116.9° | 122.4° |
| C3 | C1 | C2 | 128.0° | 122.4° |
| N3 | C8 | H4 | 117.4° | 118.2° |
| N1 | C1 | C2 | 115.1° | 115.2° |
| C1 | N1 | C | 110.2° | 116.9° |
| C1 | C2 | S | 111.1° | 108.3° |
| C1 | C2 | H5 | 124.4° | 125.8° |
| N1 | C | S | 114.7° | 109.6° |
| N1 | C | N | 124.3° | 125.2° |
| C2 | S | C | 88.8° | 90.2° |
| S | C2 | H5 | 124.4° | 125.9° |
| S | C | N | 120.9° | 125.2° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C6 | C5 | 2.7° | 0.0° |
| O | C9 | C6 | N4 | 179.1° | 179.7° |
| O | C9 | C6 | C7 | 178.2° | 180.0° |
| O | C9 | N4 | C8 | 178.7° | 180.0° |
| O | C9 | N4 | H3 | 1.3° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | N2 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C9 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | N2 | C3 | 0.5° | 0.1° |
| C6 | C5 | C4 | N2 | 0.9° | 0.0° |
| C5 | C6 | C9 | C7 | 179.1° | 180.0° |
| C5 | C6 | C9 | N4 | 178.2° | 179.7° |
| C5 | C6 | C7 | C3 | 1.0° | 0.0° |
| C5 | C6 | C7 | N3 | 178.3° | 180.0° |
| C6 | C5 | C4 | H2 | 179.0° | 179.9° |
| C4 | N2 | C3 | C7 | 2.2° | 0.1° |
| C4 | N2 | C3 | C1 | 173.1° | 180.0° |
| N2 | C4 | C5 | H1 | 179.1° | 179.9° |
| C6 | C9 | N4 | C8 | 0.5° | 0.3° |
| C9 | C6 | C7 | C3 | 179.9° | 180.0° |
| C9 | C6 | C7 | N3 | 0.8° | 0.0° |
| C9 | C6 | C5 | H1 | 1.5° | 0.0° |
| C6 | C9 | N4 | H3 | 179.5° | 179.8° |
| N4 | C9 | C6 | C7 | 0.9° | 0.3° |
| C9 | N4 | C8 | H3 | 180.0° | 179.9° |
| C9 | N4 | C8 | N3 | 0.3° | 0.1° |
| C9 | N4 | C8 | H4 | 179.8° | 180.0° |
| C6 | C7 | C3 | N2 | 2.5° | 0.0° |
| C6 | C7 | C3 | N3 | 179.3° | 180.0° |
| C6 | C7 | C3 | C1 | 172.5° | 180.0° |
| C6 | C7 | N3 | C8 | 0.1° | 0.2° |
| C7 | C6 | C5 | H1 | 179.4° | 180.0° |
| N2 | C3 | C7 | C1 | 174.9° | 180.0° |
| N2 | C3 | C7 | N3 | 176.9° | 180.0° |
| N2 | C3 | C1 | N1 | 14.6° | 155.0° |
| N2 | C3 | C1 | C2 | 167.5° | 25.2° |
| C3 | N2 | C4 | H2 | 179.5° | 179.9° |
| N4 | C8 | N3 | C7 | 0.4° | 0.2° |
| N4 | C8 | N3 | H4 | 180.0° | 179.9° |
| C3 | C7 | N3 | C8 | 179.4° | 179.8° |
| C7 | C3 | C1 | N1 | 160.5° | 25.0° |
| C7 | C3 | C1 | C2 | 17.4° | 154.7° |
| N3 | C7 | C3 | C1 | 8.2° | 0.0° |
| C7 | N3 | C8 | H4 | 179.6° | 179.7° |
| C3 | C1 | N1 | C2 | 178.2° | 179.7° |
| C3 | C1 | N1 | C | 178.0° | 180.0° |
| C3 | C1 | C2 | S | 177.7° | 180.0° |
| C3 | C1 | C2 | H5 | 2.3° | 0.0° |
| N3 | C8 | N4 | H3 | 179.7° | 180.0° |
| N1 | C1 | C2 | S | 0.3° | 0.3° |
| C1 | N1 | C | S | 0.0° | 0.1° |
| C1 | N1 | C | N | 179.4° | 180.0° |
| N1 | C1 | C2 | H5 | 179.7° | 179.7° |
| C2 | C1 | N1 | C | 0.1° | 0.3° |
| C1 | C2 | S | H5 | 180.0° | 180.0° |
| C1 | C2 | S | C | 0.2° | 0.2° |
| N1 | C | S | C2 | 0.2° | 0.1° |
| N1 | C | S | N | 179.5° | 179.9° |
| N1 | C | N | H6 | 0.0° | 0.0° |
| N1 | C | N | H7 | 120.0° | 180.0° |
| C2 | S | C | N | 179.3° | 179.8° |
| C | S | C2 | H5 | 179.8° | 179.8° |
| S | C | N | H6 | 179.5° | 179.9° |
| S | C | N | H7 | 59.4° | 0.2° |
| C | N | H6 | H7 | 120.0° | 180.0° |
| H1 | C5 | C4 | H2 | 0.9° | 0.1° |
| H3 | N4 | C8 | H4 | 0.2° | 0.1° |
