4V5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| O23 | C20 | sing | 1.36Å | 1.40Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.48Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.32Å | |
| O15 | C13 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| O3 | C3 | sing | 1.43Å | 1.46Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C14 | sing | 1.53Å | 1.55Å | |
| C21 | H1A | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| O23 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 109.2° | 109.4° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 113.9° |
| C6 | C5 | O5 | 108.7° | 109.5° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.6° | 109.5° |
| O23 | C20 | C19 | 119.1° | 120.0° |
| O23 | C20 | C21 | 120.7° | 120.0° |
| C20 | O23 | H21 | 109.5° | 114.0° |
| C5 | O5 | C1 | 113.2° | 114.1° |
| O5 | C5 | C4 | 110.8° | 109.5° |
| O5 | C5 | H5 | 109.4° | 109.5° |
| O5 | C1 | C2 | 112.8° | 109.4° |
| O5 | C1 | O1 | 108.5° | 109.5° |
| O5 | C1 | H1 | 109.7° | 109.5° |
| C5 | C4 | O4 | 109.1° | 109.5° |
| C5 | C4 | C3 | 109.6° | 109.2° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| O4 | C4 | C3 | 109.8° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 113.3° | 109.0° |
| C4 | C3 | O3 | 110.4° | 109.6° |
| C4 | C3 | H3 | 108.2° | 109.6° |
| C3 | C4 | H4 | 109.4° | 109.6° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C20 | C21 | C22 | 120.3° | 119.9° |
| C20 | C21 | H1A | 119.8° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.1° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.1° |
| C2 | C1 | O1 | 105.7° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.1° |
| C1 | C2 | N2 | 106.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.6° |
| C2 | C1 | H1 | 108.6° | 109.4° |
| O1 | C1 | H1 | 111.5° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O15 | C13 | N2 | 121.6° | 120.0° |
| O15 | C13 | C14 | 121.3° | 120.0° |
| C3 | C2 | N2 | 110.0° | 109.5° |
| C2 | C3 | O3 | 108.7° | 109.5° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | N2 | C13 | 122.4° | 120.0° |
| N2 | C2 | H2 | 110.3° | 109.5° |
| C2 | N2 | HN21 | 118.8° | 120.0° |
| O3 | C3 | H3 | 108.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C21 | C22 | C17 | 119.7° | 120.0° |
| C22 | C21 | H1A | 119.9° | 120.0° |
| C21 | C22 | H20 | 120.1° | 120.1° |
| C18 | C17 | C22 | 119.9° | 120.1° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| N2 | C13 | C14 | 117.1° | 120.0° |
| C13 | N2 | HN21 | 118.8° | 120.0° |
| C13 | C14 | C16 | 113.3° | 109.4° |
| C13 | C14 | H14 | 108.5° | 109.5° |
| C13 | C14 | H15 | 108.5° | 109.5° |
| C22 | C17 | C16 | 121.1° | 119.9° |
| C17 | C22 | H20 | 120.1° | 119.9° |
| C17 | C16 | C14 | 111.8° | 109.5° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C17 | C16 | H17 | 108.9° | 109.4° |
| C16 | C14 | H14 | 108.5° | 109.5° |
| C16 | C14 | H15 | 108.5° | 109.4° |
| C14 | C16 | H16 | 108.9° | 109.5° |
| C14 | C16 | H17 | 108.9° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | C5 | O5 | 56.0° | 65.0° |
| O6 | C6 | C5 | C4 | 66.1° | 175.0° |
| O6 | C6 | C5 | H5 | 174.7° | 55.0° |
| O6 | C6 | H61 | H62 | 120.1° | 120.0° |
| C6 | C5 | O5 | C4 | 122.3° | 120.0° |
| C6 | C5 | O5 | H5 | 117.9° | 120.0° |
| C6 | C5 | O5 | C1 | 179.2° | 178.9° |
| C6 | C5 | C4 | H5 | 118.9° | 120.0° |
| C6 | C5 | C4 | O4 | 62.3° | 62.5° |
| C6 | C5 | C4 | C3 | 177.4° | 177.6° |
| C6 | C5 | C4 | H4 | 57.8° | 57.6° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O23 | C20 | C19 | C21 | 179.5° | 180.0° |
| O23 | C20 | C19 | C18 | 180.0° | 179.4° |
| O23 | C20 | C21 | C22 | 179.8° | 180.0° |
| O23 | C20 | C21 | H1A | 0.1° | 0.3° |
| O23 | C20 | C19 | H19 | 0.0° | 0.3° |
| O5 | C5 | C4 | H5 | 120.2° | 120.0° |
| O5 | C5 | C4 | O4 | 176.8° | 177.5° |
| O5 | C5 | C4 | C3 | 56.5° | 57.6° |
| C5 | O5 | C1 | C2 | 54.9° | 61.2° |
| C5 | O5 | C1 | O1 | 61.9° | 58.8° |
| C5 | O5 | C1 | H1 | 176.1° | 178.9° |
| O5 | C5 | C4 | H4 | 63.1° | 62.4° |
| O5 | C5 | C6 | H61 | 176.0° | 175.0° |
| O5 | C5 | C6 | H62 | 64.0° | 55.0° |
| C1 | O5 | C5 | C4 | 58.5° | 61.1° |
| O5 | C1 | C2 | O1 | 118.5° | 120.0° |
| O5 | C1 | C2 | H1 | 121.8° | 120.0° |
| O5 | C1 | O1 | H1 | 120.9° | 120.1° |
| O5 | C1 | C2 | C3 | 49.0° | 57.6° |
| O5 | C1 | C2 | N2 | 168.9° | 177.5° |
| O5 | C1 | C2 | H2 | 71.8° | 62.3° |
| C1 | O5 | C5 | H5 | 61.3° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C5 | C4 | O4 | C3 | 120.2° | 119.7° |
| C5 | C4 | O4 | H4 | 119.3° | 120.1° |
| C5 | C4 | C3 | H4 | 119.3° | 120.0° |
| C5 | C4 | C3 | C2 | 53.0° | 57.0° |
| C5 | C4 | C3 | O3 | 175.3° | 176.9° |
| C5 | C4 | C3 | H3 | 66.2° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C5 | C6 | H61 | 53.8° | 55.0° |
| C4 | C5 | C6 | H62 | 173.9° | 64.9° |
| O4 | C4 | C3 | H4 | 120.8° | 120.1° |
| O4 | C4 | C3 | C2 | 172.9° | 176.9° |
| O4 | C4 | C3 | O3 | 64.9° | 63.2° |
| O4 | C4 | C3 | H3 | 53.7° | 57.0° |
| O4 | C4 | C5 | H5 | 56.6° | 57.5° |
| C4 | C3 | C2 | C1 | 49.4° | 57.0° |
| C4 | C3 | C2 | O3 | 123.2° | 120.0° |
| C4 | C3 | C2 | H3 | 119.5° | 119.9° |
| C4 | C3 | C2 | N2 | 167.2° | 176.9° |
| C4 | C3 | O3 | H3 | 118.4° | 120.3° |
| C4 | C3 | C2 | H2 | 71.6° | 63.0° |
| C3 | C4 | C5 | H5 | 63.7° | 62.4° |
| C3 | C4 | O4 | HO4 | 59.8° | 179.7° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.2° |
| C20 | C19 | C18 | H19 | 180.0° | 179.2° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.9° |
| C19 | C20 | C21 | H1A | 179.7° | 179.7° |
| C20 | C19 | C18 | H18 | 179.8° | 179.7° |
| C19 | C20 | O23 | H21 | 180.0° | 90.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.6° |
| C20 | C21 | C22 | H1A | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.0° | 0.3° |
| C21 | C20 | C19 | H19 | 179.5° | 179.7° |
| C20 | C21 | C22 | H20 | 180.0° | 179.7° |
| C21 | C20 | O23 | H21 | 0.5° | 90.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.4° |
| C19 | C18 | C17 | C22 | 0.1° | 0.6° |
| C19 | C18 | C17 | C16 | 179.8° | 179.4° |
| C2 | C1 | O1 | H1 | 117.8° | 120.0° |
| C1 | C2 | C3 | N2 | 117.8° | 119.9° |
| C1 | C2 | C3 | H2 | 121.0° | 120.0° |
| C1 | C2 | N2 | H2 | 118.8° | 120.2° |
| C1 | C2 | C3 | O3 | 172.6° | 177.0° |
| C1 | C2 | N2 | C13 | 71.6° | 85.3° |
| C1 | C2 | C3 | H3 | 70.2° | 62.9° |
| C1 | C2 | N2 | HN21 | 108.4° | 94.6° |
| C2 | C1 | O1 | HO1 | 58.7° | 180.0° |
| O1 | C1 | C2 | C3 | 69.5° | 62.4° |
| O1 | C1 | C2 | N2 | 50.4° | 57.5° |
| O1 | C1 | C2 | H2 | 169.7° | 177.7° |
| O15 | C13 | N2 | C2 | 1.7° | 0.0° |
| O15 | C13 | N2 | C14 | 179.7° | 180.0° |
| O15 | C13 | C14 | C16 | 66.0° | 0.0° |
| O15 | C13 | N2 | HN21 | 178.3° | 180.0° |
| O15 | C13 | C14 | H14 | 173.5° | 120.0° |
| O15 | C13 | C14 | H15 | 54.6° | 120.0° |
| C3 | C2 | N2 | H2 | 120.6° | 120.1° |
| C2 | C3 | O3 | H3 | 116.7° | 120.2° |
| C3 | C2 | N2 | C13 | 167.8° | 155.0° |
| C3 | C2 | C1 | H1 | 170.8° | 177.6° |
| C2 | C3 | C4 | H4 | 66.3° | 63.0° |
| C3 | C2 | N2 | HN21 | 12.2° | 25.0° |
| C2 | C3 | O3 | HO3 | 55.1° | 179.8° |
| N2 | C2 | C3 | O3 | 69.6° | 63.1° |
| C2 | N2 | C13 | HN21 | 180.0° | 179.9° |
| C2 | N2 | C13 | C14 | 178.6° | 180.0° |
| N2 | C2 | C3 | H3 | 47.6° | 57.0° |
| N2 | C2 | C1 | H1 | 69.3° | 62.5° |
| O3 | C3 | C2 | H2 | 51.6° | 57.0° |
| O3 | C3 | C4 | H4 | 56.0° | 56.9° |
| C21 | C22 | C17 | C18 | 0.2° | 0.0° |
| C21 | C22 | C17 | H20 | 180.0° | 180.0° |
| C21 | C22 | C17 | C16 | 179.7° | 180.0° |
| C18 | C17 | C22 | C16 | 179.9° | 179.9° |
| C18 | C17 | C16 | C14 | 150.9° | 90.0° |
| C18 | C17 | C16 | H16 | 88.7° | 30.0° |
| C18 | C17 | C16 | H17 | 30.6° | 150.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C22 | H20 | 179.8° | 180.0° |
| N2 | C13 | C14 | C16 | 113.8° | 180.0° |
| C13 | N2 | C2 | H2 | 47.2° | 34.9° |
| N2 | C13 | C14 | H14 | 6.8° | 60.0° |
| N2 | C13 | C14 | H15 | 125.7° | 60.0° |
| C13 | C14 | C16 | C17 | 73.2° | 180.0° |
| C13 | C14 | C16 | H14 | 120.6° | 120.0° |
| C13 | C14 | C16 | H15 | 120.6° | 120.0° |
| C14 | C13 | N2 | HN21 | 1.4° | 0.0° |
| C13 | C14 | H14 | H15 | 118.2° | 120.1° |
| C13 | C14 | C16 | H16 | 166.5° | 60.0° |
| C13 | C14 | C16 | H17 | 47.2° | 60.0° |
| C22 | C17 | C16 | C14 | 29.2° | 90.0° |
| C17 | C22 | C21 | H1A | 180.0° | 180.0° |
| C22 | C17 | C16 | H16 | 91.2° | 150.0° |
| C22 | C17 | C16 | H17 | 149.5° | 30.0° |
| C22 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C14 | H16 | 120.4° | 120.0° |
| C17 | C16 | C14 | H17 | 120.3° | 120.0° |
| C17 | C16 | C14 | H14 | 166.3° | 60.0° |
| C17 | C16 | C14 | H15 | 47.4° | 60.0° |
| C17 | C16 | H16 | H17 | 119.0° | 120.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.1° |
| C16 | C17 | C22 | H20 | 0.3° | 0.0° |
| C16 | C14 | H14 | H15 | 118.3° | 120.0° |
| C14 | C16 | H16 | H17 | 118.9° | 120.0° |
| H1A | C21 | C22 | H20 | 0.0° | 0.0° |
| H3 | C3 | C2 | H2 | 168.9° | 177.1° |
| H3 | C3 | C4 | H4 | 174.6° | 177.1° |
| H3 | C3 | O3 | HO3 | 61.6° | 60.0° |
| H2 | C2 | C1 | H1 | 50.0° | 57.6° |
| H2 | C2 | N2 | HN21 | 132.8° | 145.2° |
| H1 | C1 | O1 | HO1 | 59.1° | 60.0° |
| H5 | C5 | C4 | H4 | 176.6° | 177.6° |
| H5 | C5 | C6 | H61 | 65.3° | 65.0° |
| H5 | C5 | C6 | H62 | 54.7° | 175.1° |
| H4 | C4 | O4 | HO4 | 60.7° | 60.1° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H14 | C14 | C16 | H16 | 45.9° | 180.0° |
| H14 | C14 | C16 | H17 | 73.4° | 60.0° |
| H15 | C14 | C16 | H16 | 73.0° | 60.0° |
| H15 | C14 | C16 | H17 | 167.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.6° |
