PVW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N5 | sing | 1.46Å | 1.45Å | |
| N5 | C6 | sing | 1.39Å | 1.37Å | |
| N5 | C11 | sing | 1.35Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | N15 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | |
| C7 | N13 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C8 | N10 | sing | 1.35Å | 1.38Å | |
| N10 | C11 | sing | 1.34Å | 1.39Å | |
| C11 | S12 | doub | 1.71Å | 1.66Å | |
| N13 | C14 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | HA1 | sing | 1.09Å | 1.10Å | |
| C4 | HB2 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 107.3° | 114.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.4° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 109.5° | 109.5° |
| O2 | C3 | H31C | 109.5° | 109.4° |
| O2 | C3 | H32C | 109.5° | 109.5° |
| C3 | C4 | N5 | 111.9° | 109.5° |
| C4 | C3 | H31C | 109.4° | 109.4° |
| C4 | C3 | H32C | 109.5° | 109.5° |
| C3 | C4 | HA1 | 108.7° | 109.4° |
| C3 | C4 | HB2 | 108.7° | 109.4° |
| C4 | N5 | C6 | 122.3° | 119.9° |
| C4 | N5 | C11 | 121.3° | 119.9° |
| N5 | C4 | HA1 | 108.7° | 109.5° |
| N5 | C4 | HB2 | 108.7° | 109.5° |
| C6 | N5 | C11 | 116.5° | 120.1° |
| N5 | C6 | C7 | 121.0° | 118.9° |
| N5 | C6 | N15 | 126.6° | 133.9° |
| N5 | C11 | N10 | 120.2° | 121.7° |
| N5 | C11 | S12 | 121.5° | 119.2° |
| C7 | C6 | N15 | 112.4° | 107.2° |
| C6 | C7 | C8 | 125.9° | 119.2° |
| C6 | C7 | N13 | 104.2° | 106.3° |
| C6 | N15 | C14 | 103.8° | 109.8° |
| C8 | C7 | N13 | 129.9° | 134.6° |
| C7 | C8 | O9 | 125.8° | 120.4° |
| C7 | C8 | N10 | 110.1° | 119.2° |
| C7 | N13 | C14 | 107.7° | 107.0° |
| C7 | N13 | H13 | 126.2° | 126.5° |
| O9 | C8 | N10 | 124.1° | 120.4° |
| C8 | N10 | C11 | 126.4° | 121.0° |
| C8 | N10 | H10 | 116.8° | 119.5° |
| N10 | C11 | S12 | 118.3° | 119.1° |
| C11 | N10 | H10 | 116.8° | 119.5° |
| N13 | C14 | N15 | 111.9° | 109.7° |
| C14 | N13 | H13 | 126.1° | 126.5° |
| N13 | C14 | H14 | 124.0° | 125.2° |
| N15 | C14 | H14 | 124.1° | 125.1° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| HA1 | C4 | HB2 | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 175.3° | 180.0° |
| O2 | C1 | H11C | H12C | 120.0° | 120.1° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | O2 | C3 | H31C | 55.3° | 60.1° |
| C1 | O2 | C3 | H32C | 64.6° | 59.9° |
| O2 | C3 | C4 | H31C | 120.0° | 119.9° |
| O2 | C3 | C4 | H32C | 120.0° | 120.1° |
| O2 | C3 | C4 | N5 | 78.6° | 64.9° |
| C3 | O2 | C1 | H11C | 180.0° | 180.0° |
| C3 | O2 | C1 | H12C | 60.0° | 59.9° |
| C3 | O2 | C1 | H13C | 60.0° | 60.0° |
| O2 | C3 | H31C | H32C | 120.0° | 120.0° |
| O2 | C3 | C4 | HA1 | 41.4° | 175.0° |
| O2 | C3 | C4 | HB2 | 161.3° | 55.1° |
| C3 | C4 | N5 | HA1 | 120.0° | 120.0° |
| C3 | C4 | N5 | HB2 | 120.0° | 120.0° |
| C3 | C4 | N5 | C6 | 82.2° | 90.0° |
| C3 | C4 | N5 | C11 | 97.5° | 90.2° |
| C4 | C3 | H31C | H32C | 120.0° | 120.1° |
| C3 | C4 | HA1 | HB2 | 119.0° | 119.9° |
| C4 | N5 | C6 | C11 | 179.7° | 179.8° |
| C4 | N5 | C6 | C7 | 179.8° | 180.0° |
| C4 | N5 | C6 | N15 | 0.1° | 0.1° |
| C4 | N5 | C11 | N10 | 179.8° | 179.7° |
| C4 | N5 | C11 | S12 | 0.4° | 0.1° |
| N5 | C4 | C3 | H31C | 161.3° | 55.0° |
| N5 | C4 | C3 | H32C | 41.4° | 175.0° |
| N5 | C4 | HA1 | HB2 | 119.0° | 120.0° |
| N5 | C6 | C7 | N15 | 179.9° | 179.9° |
| N5 | C6 | C7 | C8 | 0.2° | 0.1° |
| N5 | C6 | C7 | N13 | 180.0° | 180.0° |
| C6 | N5 | C11 | N10 | 0.5° | 0.4° |
| C6 | N5 | C11 | S12 | 179.3° | 179.8° |
| N5 | C6 | N15 | C14 | 180.0° | 180.0° |
| C6 | N5 | C4 | HA1 | 157.8° | 30.1° |
| C6 | N5 | C4 | HB2 | 37.8° | 150.1° |
| C11 | N5 | C6 | C7 | 0.1° | 0.1° |
| C11 | N5 | C6 | N15 | 179.8° | 179.8° |
| N5 | C11 | N10 | C8 | 0.6° | 0.5° |
| N5 | C11 | N10 | S12 | 179.8° | 179.8° |
| C11 | N5 | C4 | HA1 | 22.5° | 149.8° |
| C11 | N5 | C4 | HB2 | 142.5° | 29.8° |
| N5 | C11 | N10 | H10 | 179.4° | 179.8° |
| C6 | C7 | C8 | N13 | 179.7° | 179.9° |
| C6 | C7 | C8 | O9 | 179.7° | 180.0° |
| C6 | C7 | C8 | N10 | 0.2° | 0.0° |
| C6 | C7 | N13 | C14 | 0.0° | 0.1° |
| C7 | C6 | N15 | C14 | 0.0° | 0.1° |
| C6 | C7 | N13 | H13 | 180.0° | 180.0° |
| N15 | C6 | C7 | C8 | 179.8° | 180.0° |
| N15 | C6 | C7 | N13 | 0.0° | 0.1° |
| C6 | N15 | C14 | N13 | 0.0° | 0.0° |
| C6 | N15 | C14 | H14 | 180.0° | 180.0° |
| C7 | C8 | O9 | N10 | 179.8° | 180.0° |
| C7 | C8 | N10 | C11 | 0.3° | 0.3° |
| C8 | C7 | N13 | C14 | 179.8° | 180.0° |
| C8 | C7 | N13 | H13 | 0.2° | 0.2° |
| C7 | C8 | N10 | H10 | 179.8° | 180.0° |
| N13 | C7 | C8 | O9 | 0.1° | 0.1° |
| N13 | C7 | C8 | N10 | 179.9° | 179.9° |
| C7 | N13 | C14 | H13 | 180.0° | 179.9° |
| C7 | N13 | C14 | N15 | 0.0° | 0.0° |
| C7 | N13 | C14 | H14 | 180.0° | 180.0° |
| O9 | C8 | N10 | C11 | 179.9° | 179.7° |
| O9 | C8 | N10 | H10 | 0.1° | 0.0° |
| C8 | N10 | C11 | H10 | 180.0° | 179.7° |
| C8 | N10 | C11 | S12 | 179.2° | 179.7° |
| S12 | C11 | N10 | H10 | 0.7° | 0.0° |
| N13 | C14 | N15 | H14 | 180.0° | 180.0° |
| N15 | C14 | N13 | H13 | 179.9° | 179.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H31C | C3 | C4 | HA1 | 78.7° | 65.1° |
| H31C | C3 | C4 | HB2 | 41.3° | 175.0° |
| H32C | C3 | C4 | HA1 | 161.4° | 54.9° |
| H32C | C3 | C4 | HB2 | 78.6° | 65.0° |
| H13 | N13 | C14 | H14 | 0.1° | 0.1° |
