4UZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.46Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.48Å | |
| O1 | C1 | sing | 1.43Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O15 | C13 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | O14 | sing | 1.35Å | 1.39Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | O14 | sing | 1.45Å | 1.45Å | |
| 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 | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 108.6° | 109.4° |
| O6 | C6 | H61 | 109.7° | 109.5° |
| O6 | C6 | H62 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.5° | 109.5° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| C5 | O5 | C1 | 111.7° | 114.1° |
| O5 | C5 | C4 | 110.9° | 109.4° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| O5 | C1 | O1 | 107.4° | 109.5° |
| O5 | C1 | C2 | 107.4° | 109.4° |
| O5 | C1 | H1 | 110.6° | 109.5° |
| C5 | C4 | O4 | 110.0° | 109.5° |
| C5 | C4 | C3 | 111.8° | 109.2° |
| C4 | C5 | H5 | 108.6° | 109.4° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| O4 | C4 | C3 | 107.8° | 109.6° |
| O4 | C4 | H4 | 109.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.6° | 109.1° |
| C4 | C3 | O3 | 110.6° | 109.6° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| O1 | C1 | C2 | 110.9° | 109.5° |
| O1 | C1 | H1 | 111.3° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 109.5° | 109.2° |
| C1 | C2 | N2 | 109.8° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.6° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| O15 | C13 | N2 | 124.8° | 120.0° |
| O15 | C13 | O14 | 124.6° | 120.0° |
| C3 | C2 | N2 | 107.3° | 109.5° |
| C2 | C3 | O3 | 108.8° | 109.6° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C2 | N2 | C13 | 123.7° | 120.0° |
| N2 | C2 | H2 | 110.8° | 109.5° |
| C2 | N2 | HN21 | 118.1° | 120.0° |
| O3 | C3 | H3 | 109.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C20 | C19 | H16 | 119.9° | 120.0° |
| C19 | C20 | H17 | 119.4° | 120.0° |
| C19 | C18 | C17 | 118.7° | 120.0° |
| C19 | C18 | H15 | 120.6° | 120.0° |
| C18 | C19 | H16 | 119.8° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | H17 | 119.5° | 120.0° |
| C20 | C21 | H18 | 120.1° | 120.1° |
| N2 | C13 | O14 | 109.8° | 120.0° |
| C13 | N2 | HN21 | 118.1° | 120.0° |
| C13 | O14 | C16 | 113.1° | 117.0° |
| C18 | C17 | C22 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | H15 | 120.7° | 120.0° |
| C21 | C22 | C17 | 120.1° | 120.0° |
| C22 | C21 | H18 | 120.1° | 119.9° |
| C21 | C22 | H19 | 119.9° | 120.0° |
| C22 | C17 | C16 | 119.2° | 120.0° |
| C17 | C22 | H19 | 120.0° | 120.0° |
| C17 | C16 | O14 | 107.3° | 109.5° |
| C17 | C16 | H13 | 110.0° | 109.4° |
| C17 | C16 | H14 | 110.0° | 109.5° |
| O14 | C16 | H13 | 110.0° | 109.5° |
| O14 | C16 | H14 | 110.0° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 119.9° | 120.0° |
| O6 | C6 | C5 | H62 | 119.9° | 120.0° |
| O6 | C6 | C5 | O5 | 48.0° | 65.0° |
| O6 | C6 | C5 | C4 | 73.7° | 175.0° |
| O6 | C6 | C5 | H5 | 166.6° | 55.0° |
| O6 | C6 | H61 | H62 | 120.4° | 120.0° |
| C6 | C5 | O5 | C4 | 122.1° | 120.0° |
| C6 | C5 | O5 | H5 | 118.0° | 120.0° |
| C6 | C5 | O5 | C1 | 177.7° | 178.8° |
| C6 | C5 | C4 | H5 | 119.7° | 120.0° |
| C6 | C5 | C4 | O4 | 69.2° | 62.4° |
| C6 | C5 | C4 | C3 | 171.0° | 177.5° |
| C6 | C5 | C4 | H4 | 50.5° | 57.6° |
| C5 | C6 | H61 | H62 | 120.4° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C4 | H5 | 120.6° | 120.0° |
| O5 | C5 | C4 | O4 | 171.1° | 177.5° |
| O5 | C5 | C4 | C3 | 51.3° | 57.5° |
| C5 | O5 | C1 | O1 | 175.2° | 178.8° |
| C5 | O5 | C1 | C2 | 65.5° | 61.2° |
| C5 | O5 | C1 | H1 | 53.5° | 58.8° |
| O5 | C5 | C4 | H4 | 69.2° | 62.4° |
| O5 | C5 | C6 | H61 | 167.9° | 174.9° |
| O5 | C5 | C6 | H62 | 71.9° | 54.9° |
| C1 | O5 | C5 | C4 | 60.2° | 61.2° |
| O5 | C1 | O1 | C2 | 117.1° | 119.9° |
| O5 | C1 | O1 | H1 | 121.2° | 120.1° |
| O5 | C1 | C2 | H1 | 119.9° | 120.0° |
| O5 | C1 | C2 | C3 | 62.4° | 57.6° |
| O5 | C1 | C2 | N2 | 179.9° | 177.5° |
| O5 | C1 | C2 | H2 | 58.1° | 62.3° |
| C1 | O5 | C5 | H5 | 59.8° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C5 | C4 | O4 | C3 | 122.2° | 119.7° |
| C5 | C4 | O4 | H4 | 119.1° | 120.1° |
| C5 | C4 | C3 | H4 | 120.1° | 119.9° |
| C5 | C4 | C3 | C2 | 49.7° | 56.9° |
| C5 | C4 | C3 | O3 | 170.4° | 176.8° |
| C5 | C4 | C3 | H3 | 69.1° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C5 | C6 | H61 | 46.2° | 55.0° |
| C4 | C5 | C6 | H62 | 166.4° | 65.0° |
| O4 | C4 | C3 | H4 | 118.8° | 120.2° |
| O4 | C4 | C3 | C2 | 170.8° | 176.8° |
| O4 | C4 | C3 | O3 | 68.5° | 63.3° |
| O4 | C4 | C3 | H3 | 52.0° | 56.9° |
| O4 | C4 | C5 | H5 | 50.5° | 57.5° |
| C4 | C3 | C2 | C1 | 55.5° | 56.9° |
| C4 | C3 | C2 | O3 | 121.7° | 119.9° |
| C4 | C3 | C2 | H3 | 119.3° | 119.9° |
| C4 | C3 | C2 | N2 | 174.6° | 176.8° |
| C4 | C3 | O3 | H3 | 120.1° | 120.2° |
| C4 | C3 | C2 | H2 | 64.9° | 63.0° |
| C3 | C4 | C5 | H5 | 69.3° | 62.5° |
| C3 | C4 | O4 | HO4 | 57.8° | 179.8° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.1° |
| O1 | C1 | C2 | H1 | 123.0° | 120.0° |
| O1 | C1 | C2 | C3 | 179.5° | 177.6° |
| O1 | C1 | C2 | N2 | 63.0° | 62.5° |
| O1 | C1 | C2 | H2 | 59.0° | 57.7° |
| C1 | C2 | C3 | N2 | 119.1° | 119.9° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | N2 | H2 | 121.3° | 120.2° |
| C1 | C2 | C3 | O3 | 177.2° | 176.9° |
| C1 | C2 | N2 | C13 | 104.3° | 85.3° |
| C1 | C2 | C3 | H3 | 63.7° | 62.9° |
| C1 | C2 | N2 | HN21 | 75.7° | 94.6° |
| C2 | C1 | O1 | HO1 | 63.0° | 180.0° |
| O15 | C13 | N2 | C2 | 7.9° | 0.0° |
| O15 | C13 | N2 | O14 | 170.1° | 179.9° |
| O15 | C13 | O14 | C16 | 22.3° | 0.1° |
| O15 | C13 | N2 | HN21 | 172.1° | 180.0° |
| C3 | C2 | N2 | H2 | 119.8° | 120.1° |
| C2 | C3 | O3 | H3 | 118.2° | 120.2° |
| C3 | C2 | N2 | C13 | 136.8° | 155.0° |
| C3 | C2 | C1 | H1 | 57.5° | 62.4° |
| C2 | C3 | C4 | H4 | 70.4° | 63.0° |
| C3 | C2 | N2 | HN21 | 43.2° | 25.0° |
| C2 | C3 | O3 | HO3 | 58.3° | 179.8° |
| N2 | C2 | C3 | O3 | 63.7° | 63.2° |
| C2 | N2 | C13 | HN21 | 180.0° | 179.9° |
| C2 | N2 | C13 | O14 | 178.1° | 180.0° |
| N2 | C2 | C3 | H3 | 55.3° | 56.9° |
| N2 | C2 | C1 | H1 | 60.0° | 57.5° |
| O3 | C3 | C2 | H2 | 56.8° | 56.9° |
| O3 | C3 | C4 | H4 | 50.3° | 56.9° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C19 | C18 | H15 | 179.8° | 180.0° |
| C19 | C20 | C21 | H18 | 179.2° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.1° | 0.1° |
| C19 | C18 | C17 | C16 | 179.9° | 179.8° |
| C18 | C19 | C20 | H17 | 179.3° | 180.0° |
| C20 | C21 | C22 | H18 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.4° | 0.0° |
| C21 | C20 | C19 | H16 | 179.3° | 180.0° |
| C20 | C21 | C22 | H19 | 179.6° | 179.8° |
| N2 | C13 | O14 | C16 | 147.8° | 180.0° |
| C13 | N2 | C2 | H2 | 17.0° | 34.9° |
| C13 | O14 | C16 | C17 | 84.0° | 179.9° |
| O14 | C13 | N2 | HN21 | 1.9° | 0.1° |
| C13 | O14 | C16 | H13 | 156.3° | 60.0° |
| C13 | O14 | C16 | H14 | 35.7° | 60.1° |
| C18 | C17 | C22 | C21 | 0.0° | 0.0° |
| C18 | C17 | C22 | C16 | 179.8° | 179.7° |
| C18 | C17 | C16 | O14 | 160.5° | 89.7° |
| C18 | C17 | C16 | H13 | 79.8° | 150.3° |
| C18 | C17 | C16 | H14 | 40.9° | 30.3° |
| C17 | C18 | C19 | H16 | 179.7° | 180.0° |
| C18 | C17 | C22 | H19 | 180.0° | 179.7° |
| C21 | C22 | C17 | H19 | 180.0° | 179.7° |
| C21 | C22 | C17 | C16 | 179.8° | 179.7° |
| C22 | C21 | C20 | H17 | 179.2° | 179.9° |
| C22 | C17 | C16 | O14 | 19.6° | 90.0° |
| C22 | C17 | C16 | H13 | 100.0° | 30.0° |
| C22 | C17 | C16 | H14 | 139.3° | 150.0° |
| C22 | C17 | C18 | H15 | 179.9° | 180.0° |
| C17 | C22 | C21 | H18 | 179.5° | 180.0° |
| C17 | C16 | O14 | H13 | 119.7° | 120.0° |
| C17 | C16 | O14 | H14 | 119.7° | 120.0° |
| C17 | C16 | H13 | H14 | 121.0° | 120.0° |
| C16 | C17 | C18 | H15 | 0.1° | 0.3° |
| C16 | C17 | C22 | H19 | 0.2° | 0.0° |
| O14 | C16 | H13 | H14 | 121.0° | 120.0° |
| H3 | C3 | C2 | H2 | 175.8° | 177.1° |
| H3 | C3 | C4 | H4 | 170.8° | 177.1° |
| H3 | C3 | O3 | HO3 | 59.9° | 60.1° |
| H2 | C2 | C1 | H1 | 178.0° | 177.7° |
| H2 | C2 | N2 | HN21 | 163.0° | 145.2° |
| H1 | C1 | O1 | HO1 | 58.8° | 60.0° |
| H5 | C5 | C4 | H4 | 170.2° | 177.6° |
| H5 | C5 | C6 | H61 | 73.5° | 65.0° |
| H5 | C5 | C6 | H62 | 46.8° | 175.0° |
| H4 | C4 | O4 | HO4 | 60.9° | 60.1° |
| H61 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.2° | 60.0° |
| H15 | C18 | C19 | H16 | 0.2° | 0.0° |
| H16 | C19 | C20 | H17 | 0.7° | 0.1° |
| H17 | C20 | C21 | H18 | 0.8° | 0.1° |
| H18 | C21 | C22 | H19 | 0.5° | 0.2° |
