5V1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.31Å | |
| C1 | O2 | sing | 1.35Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 123.6° | 119.9° |
| O1 | C1 | C2 | 114.8° | 120.0° |
| O2 | C1 | C2 | 121.6° | 120.0° |
| C1 | O2 | H15 | 109.5° | 117.0° |
| C1 | C2 | C3 | 121.0° | 121.0° |
| C1 | C2 | C14 | 120.1° | 121.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C9 | C10 | H6 | 119.9° | 120.0° |
| C10 | C9 | H11 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H6 | 119.9° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C2 | C3 | C4 | 118.8° | 119.0° |
| C3 | C2 | C14 | 118.9° | 118.1° |
| C2 | C3 | H8 | 120.6° | 120.5° |
| C3 | C4 | N1 | 122.8° | 120.9° |
| C3 | C4 | H1 | 118.6° | 119.5° |
| C4 | C3 | H8 | 120.6° | 120.5° |
| C2 | C14 | C5 | 119.2° | 119.0° |
| C2 | C14 | H14 | 120.4° | 120.4° |
| C9 | C8 | C7 | 120.3° | 119.9° |
| C9 | C8 | C13 | 118.5° | 120.0° |
| C8 | C9 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H12 | 120.1° | 120.0° |
| C11 | C12 | H13 | 119.9° | 120.0° |
| C4 | N1 | C5 | 118.6° | 122.0° |
| N1 | C4 | H1 | 118.6° | 119.5° |
| C14 | C5 | N1 | 121.8° | 120.9° |
| C14 | C5 | C6 | 121.8° | 119.6° |
| C5 | C14 | H14 | 120.4° | 120.5° |
| C7 | C8 | C13 | 121.2° | 120.1° |
| C8 | C7 | N2 | 111.8° | 109.5° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C8 | C7 | H5 | 108.9° | 109.4° |
| C8 | C13 | C12 | 120.6° | 120.0° |
| C8 | C13 | H7 | 119.7° | 120.0° |
| C12 | C13 | H7 | 119.7° | 120.0° |
| C13 | C12 | H13 | 119.9° | 120.0° |
| C7 | N2 | C6 | 112.3° | 111.0° |
| N2 | C7 | H4 | 108.9° | 109.5° |
| N2 | C7 | H5 | 108.9° | 109.5° |
| C7 | N2 | H9 | 108.8° | 111.0° |
| N1 | C5 | C6 | 116.4° | 119.5° |
| C5 | C6 | N2 | 113.3° | 109.5° |
| C5 | C6 | H2 | 108.5° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.4° |
| N2 | C6 | H2 | 108.5° | 109.5° |
| N2 | C6 | H3 | 108.5° | 109.5° |
| C6 | N2 | H9 | 108.8° | 111.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.5° | 179.9° |
| O1 | C1 | C2 | C3 | 41.4° | 180.0° |
| O1 | C1 | C2 | C14 | 139.8° | 0.0° |
| O1 | C1 | O2 | H15 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 138.1° | 0.1° |
| O2 | C1 | C2 | C14 | 40.7° | 180.0° |
| C1 | C2 | C3 | C14 | 178.8° | 179.9° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C14 | C5 | 179.1° | 180.0° |
| C1 | C2 | C3 | H8 | 0.7° | 0.1° |
| C1 | C2 | C14 | H14 | 0.9° | 0.1° |
| C2 | C1 | O2 | H15 | 179.5° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.6° | 0.3° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.3° | 0.3° |
| C9 | C10 | C11 | H12 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | C9 | H11 | 179.2° | 180.0° |
| C10 | C11 | C12 | H13 | 179.9° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 0.4° | 0.1° |
| C3 | C2 | C14 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H1 | 179.6° | 180.0° |
| C3 | C2 | C14 | H14 | 179.8° | 180.0° |
| C4 | C3 | C2 | C14 | 0.4° | 0.1° |
| C3 | C4 | N1 | H1 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.2° | 0.1° |
| C2 | C14 | C5 | H14 | 180.0° | 179.9° |
| C2 | C14 | C5 | N1 | 0.0° | 0.1° |
| C2 | C14 | C5 | C6 | 178.9° | 180.0° |
| C14 | C2 | C3 | H8 | 179.6° | 180.0° |
| C9 | C8 | C7 | C13 | 179.8° | 179.7° |
| C9 | C8 | C13 | C12 | 0.3° | 0.3° |
| C9 | C8 | C7 | N2 | 95.8° | 90.3° |
| C9 | C8 | C7 | H4 | 143.8° | 29.7° |
| C9 | C8 | C7 | H5 | 24.5° | 149.7° |
| C8 | C9 | C10 | H6 | 179.2° | 180.0° |
| C9 | C8 | C13 | H7 | 179.7° | 179.7° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | H6 | 179.4° | 179.7° |
| C11 | C12 | C13 | H7 | 179.5° | 180.0° |
| C4 | N1 | C5 | C14 | 0.0° | 0.1° |
| C4 | N1 | C5 | C6 | 178.9° | 180.0° |
| N1 | C4 | C3 | H8 | 179.6° | 180.0° |
| C14 | C5 | N1 | C6 | 178.9° | 179.9° |
| C14 | C5 | C6 | N2 | 148.3° | 95.0° |
| C14 | C5 | C6 | H2 | 91.1° | 144.9° |
| C14 | C5 | C6 | H3 | 27.8° | 24.9° |
| C7 | C8 | C13 | C12 | 179.6° | 180.0° |
| C8 | C7 | N2 | H4 | 120.4° | 120.1° |
| C8 | C7 | N2 | H5 | 120.4° | 120.0° |
| C8 | C7 | N2 | C6 | 79.9° | 180.0° |
| C8 | C7 | H4 | H5 | 118.9° | 120.0° |
| C7 | C8 | C13 | H7 | 0.5° | 0.0° |
| C8 | C7 | N2 | H9 | 40.6° | 56.0° |
| C7 | C8 | C9 | H11 | 0.2° | 0.0° |
| C8 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C8 | C7 | N2 | 84.0° | 90.0° |
| C13 | C8 | C7 | H4 | 36.3° | 149.9° |
| C13 | C8 | C7 | H5 | 155.6° | 30.0° |
| C13 | C8 | C9 | H11 | 179.7° | 179.7° |
| C8 | C13 | C12 | H13 | 179.6° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 63.5° | 179.9° |
| C7 | N2 | C6 | H9 | 120.5° | 124.0° |
| C7 | N2 | C6 | H2 | 175.9° | 60.0° |
| C7 | N2 | C6 | H3 | 57.0° | 60.0° |
| N2 | C7 | H4 | H5 | 118.9° | 120.0° |
| N1 | C5 | C6 | N2 | 30.6° | 85.0° |
| C5 | N1 | C4 | H1 | 179.8° | 180.0° |
| N1 | C5 | C6 | H2 | 90.0° | 35.0° |
| N1 | C5 | C6 | H3 | 151.2° | 155.0° |
| N1 | C5 | C14 | H14 | 180.0° | 180.0° |
| C5 | C6 | N2 | H2 | 120.6° | 120.0° |
| C5 | C6 | N2 | H3 | 120.6° | 119.9° |
| C5 | C6 | H2 | H3 | 118.2° | 119.9° |
| C5 | C6 | N2 | H9 | 176.0° | 56.1° |
| C6 | C5 | C14 | H14 | 1.1° | 0.1° |
| N2 | C6 | H2 | H3 | 118.2° | 120.0° |
| C6 | N2 | C7 | H4 | 159.7° | 60.0° |
| C6 | N2 | C7 | H5 | 40.5° | 60.0° |
| H1 | C4 | C3 | H8 | 0.4° | 0.2° |
| H2 | C6 | N2 | H9 | 55.4° | 64.0° |
| H3 | C6 | N2 | H9 | 63.4° | 176.0° |
| H4 | C7 | N2 | H9 | 79.8° | 176.0° |
| H5 | C7 | N2 | H9 | 160.9° | 64.0° |
| H6 | C10 | C9 | H11 | 0.8° | 0.1° |
| H6 | C10 | C11 | H12 | 0.6° | 0.1° |
| H7 | C13 | C12 | H13 | 0.4° | 0.3° |
| H12 | C11 | C12 | H13 | 0.1° | 0.3° |
