3U7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | O2 | sing | 1.34Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O7 | sing | 1.43Å | 1.47Å | |
| C8 | C9 | doub | 1.39Å | 1.50Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.49Å | |
| C8 | C13 | sing | 1.39Å | 1.50Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.52Å | Aromatic |
| C11 | C16 | sing | 1.47Å | 1.59Å | |
| C12 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.36Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | N21 | sing | 1.35Å | 1.29Å | Aromatic |
| C20 | N24 | doub | 1.31Å | 1.35Å | Aromatic |
| N21 | C22 | sing | 1.37Å | 1.46Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.34Å | 1.39Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.74Å | |
| C13 | CL1 | sing | 1.74Å | 1.79Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | O1 | 123.0° | 120.0° |
| C4 | C3 | O2 | 115.7° | 120.0° |
| C3 | C4 | C5 | 112.8° | 109.4° |
| C3 | C4 | H1 | 108.6° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| O1 | C3 | O2 | 121.4° | 120.0° |
| C3 | O2 | H9 | 109.5° | 117.0° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | H1 | 108.7° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C4 | C5 | H3 | 108.2° | 109.5° |
| C4 | C5 | H4 | 108.2° | 109.5° |
| C5 | C6 | O7 | 114.7° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.5° |
| C6 | C5 | H4 | 108.2° | 109.4° |
| C5 | C6 | H5 | 108.1° | 109.5° |
| C5 | C6 | H6 | 108.2° | 109.5° |
| C6 | O7 | C8 | 121.9° | 117.0° |
| O7 | C6 | H5 | 108.1° | 109.4° |
| O7 | C6 | H6 | 108.1° | 109.5° |
| C9 | C8 | O7 | 118.8° | 119.9° |
| C9 | C8 | C13 | 118.3° | 120.3° |
| C8 | C9 | C10 | 122.8° | 120.2° |
| C8 | C9 | H7 | 118.6° | 119.9° |
| O7 | C8 | C13 | 122.9° | 119.9° |
| C8 | C13 | C12 | 118.6° | 120.1° |
| C8 | C13 | CL1 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C10 | C9 | H7 | 118.6° | 119.9° |
| C9 | C10 | H8 | 119.8° | 120.0° |
| C10 | C11 | C12 | 118.3° | 119.7° |
| C10 | C11 | C16 | 118.6° | 120.1° |
| C11 | C10 | H8 | 119.8° | 120.1° |
| C12 | C11 | C16 | 123.1° | 120.2° |
| C11 | C12 | C13 | 121.6° | 119.8° |
| C11 | C12 | CL2 | 119.7° | 120.0° |
| C11 | C16 | O17 | 119.2° | 120.0° |
| C11 | C16 | C18 | 124.4° | 120.0° |
| C13 | C12 | CL2 | 118.7° | 120.1° |
| C12 | C13 | CL1 | 121.5° | 119.9° |
| O17 | C16 | C18 | 116.4° | 120.0° |
| C16 | C18 | C19 | 125.8° | 109.5° |
| C16 | C18 | H16 | 105.3° | 109.5° |
| C16 | C18 | H17 | 105.3° | 109.4° |
| C18 | C19 | C20 | 122.7° | 109.4° |
| C19 | C18 | H16 | 105.2° | 109.5° |
| C19 | C18 | H17 | 105.3° | 109.5° |
| C18 | C19 | H18 | 106.1° | 109.5° |
| C18 | C19 | H19 | 106.0° | 109.5° |
| C19 | C20 | N21 | 125.5° | 125.6° |
| C19 | C20 | N24 | 124.1° | 125.7° |
| C20 | C19 | H18 | 106.1° | 109.4° |
| C20 | C19 | H19 | 106.1° | 109.5° |
| N21 | C20 | N24 | 110.5° | 108.7° |
| C20 | N21 | C22 | 111.6° | 107.2° |
| C20 | N21 | H20 | 124.2° | 126.4° |
| C20 | N24 | C23 | 103.7° | 109.3° |
| N21 | C22 | C23 | 99.2° | 106.8° |
| C22 | N21 | H20 | 124.2° | 126.4° |
| N21 | C22 | H21 | 130.4° | 126.6° |
| C22 | C23 | N24 | 115.0° | 108.0° |
| C23 | C22 | H21 | 130.4° | 126.6° |
| C22 | C23 | H22 | 122.5° | 126.0° |
| N24 | C23 | H22 | 122.5° | 125.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | O1 | O2 | 179.8° | 179.8° |
| C3 | C4 | C5 | H1 | 120.5° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 141.2° | 180.0° |
| C3 | C4 | H1 | H2 | 118.5° | 120.0° |
| C3 | C4 | C5 | H3 | 20.5° | 60.0° |
| C3 | C4 | C5 | H4 | 98.1° | 60.1° |
| C4 | C3 | O2 | H9 | 179.8° | 180.0° |
| O1 | C3 | C4 | C5 | 34.1° | 0.1° |
| O1 | C3 | C4 | H1 | 86.3° | 120.0° |
| O1 | C3 | C4 | H2 | 154.6° | 120.0° |
| O1 | C3 | O2 | H9 | 0.0° | 0.2° |
| O2 | C3 | C4 | C5 | 145.6° | 179.8° |
| O2 | C3 | C4 | H1 | 93.9° | 60.2° |
| O2 | C3 | C4 | H2 | 25.2° | 59.8° |
| C4 | C5 | C6 | H3 | 120.7° | 120.0° |
| C4 | C5 | C6 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | O7 | 148.7° | 180.0° |
| C5 | C4 | H1 | H2 | 118.5° | 120.0° |
| C4 | C5 | H3 | H4 | 117.8° | 120.0° |
| C4 | C5 | C6 | H5 | 27.9° | 60.0° |
| C4 | C5 | C6 | H6 | 90.5° | 60.0° |
| C5 | C6 | O7 | H5 | 120.8° | 120.0° |
| C5 | C6 | O7 | H6 | 120.8° | 120.0° |
| C5 | C6 | O7 | C8 | 75.2° | 180.0° |
| C6 | C5 | C4 | H1 | 98.3° | 60.0° |
| C6 | C5 | C4 | H2 | 20.7° | 60.0° |
| C6 | C5 | H3 | H4 | 117.8° | 120.0° |
| C5 | C6 | H5 | H6 | 117.6° | 120.0° |
| C6 | O7 | C8 | C9 | 136.6° | 0.0° |
| C6 | O7 | C8 | C13 | 44.1° | 179.7° |
| O7 | C6 | C5 | H3 | 90.6° | 60.0° |
| O7 | C6 | C5 | H4 | 28.0° | 60.0° |
| O7 | C6 | H5 | H6 | 117.6° | 120.0° |
| C9 | C8 | O7 | C13 | 179.3° | 179.7° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.6° |
| C9 | C8 | C13 | CL1 | 179.8° | 180.0° |
| C8 | C9 | C10 | H8 | 179.9° | 180.0° |
| O7 | C8 | C9 | C10 | 179.1° | 179.9° |
| O7 | C8 | C13 | C12 | 179.1° | 179.8° |
| O7 | C8 | C13 | CL1 | 0.5° | 0.4° |
| C8 | O7 | C6 | H5 | 45.5° | 60.0° |
| C8 | O7 | C6 | H6 | 164.0° | 60.0° |
| O7 | C8 | C9 | H7 | 1.0° | 0.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C13 | C12 | C11 | 0.0° | 0.6° |
| C8 | C13 | C12 | CL1 | 179.6° | 179.4° |
| C8 | C13 | C12 | CL2 | 180.0° | 179.8° |
| C13 | C8 | C9 | H7 | 179.7° | 179.7° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | C16 | 179.9° | 180.0° |
| C10 | C11 | C12 | C16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C16 | O17 | 154.7° | 180.0° |
| C10 | C11 | C16 | C18 | 25.4° | 0.0° |
| C10 | C11 | C12 | CL2 | 179.8° | 179.9° |
| C11 | C10 | C9 | H7 | 179.9° | 180.0° |
| C11 | C12 | C13 | CL2 | 180.0° | 179.6° |
| C12 | C11 | C16 | O17 | 25.3° | 0.0° |
| C12 | C11 | C16 | C18 | 154.6° | 180.0° |
| C11 | C12 | C13 | CL1 | 179.5° | 180.0° |
| C12 | C11 | C10 | H8 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 179.8° | 179.7° |
| C11 | C16 | O17 | C18 | 179.9° | 180.0° |
| C11 | C16 | C18 | C19 | 136.1° | 180.0° |
| C16 | C11 | C12 | CL2 | 0.2° | 0.1° |
| C16 | C11 | C10 | H8 | 0.1° | 0.0° |
| C11 | C16 | C18 | H16 | 101.8° | 59.9° |
| C11 | C16 | C18 | H17 | 13.8° | 60.0° |
| O17 | C16 | C18 | C19 | 43.8° | 0.0° |
| O17 | C16 | C18 | H16 | 78.3° | 120.0° |
| O17 | C16 | C18 | H17 | 166.0° | 120.0° |
| C16 | C18 | C19 | H16 | 122.2° | 120.0° |
| C16 | C18 | C19 | H17 | 122.2° | 120.0° |
| C16 | C18 | C19 | C20 | 79.9° | 180.0° |
| C16 | C18 | H16 | H17 | 112.7° | 120.0° |
| C16 | C18 | C19 | H18 | 42.0° | 60.0° |
| C16 | C18 | C19 | H19 | 158.3° | 60.0° |
| C18 | C19 | C20 | H18 | 121.8° | 119.9° |
| C18 | C19 | C20 | H19 | 121.8° | 120.0° |
| C18 | C19 | C20 | N21 | 179.0° | 125.1° |
| C18 | C19 | C20 | N24 | 1.0° | 55.4° |
| C19 | C18 | H16 | H17 | 112.7° | 120.0° |
| C18 | C19 | H18 | H19 | 114.0° | 120.1° |
| C19 | C20 | N21 | N24 | 180.0° | 179.6° |
| C19 | C20 | N21 | C22 | 179.7° | 179.9° |
| C19 | C20 | N24 | C23 | 179.8° | 180.0° |
| C20 | C19 | C18 | H16 | 158.0° | 60.0° |
| C20 | C19 | C18 | H17 | 42.4° | 60.0° |
| C20 | C19 | H18 | H19 | 114.1° | 120.0° |
| C19 | C20 | N21 | H20 | 0.3° | 0.2° |
| C20 | N21 | C22 | H20 | 180.0° | 179.8° |
| C20 | N21 | C22 | C23 | 0.2° | 0.1° |
| N21 | C20 | N24 | C23 | 0.2° | 0.4° |
| N21 | C20 | C19 | H18 | 59.2° | 5.1° |
| N21 | C20 | C19 | H19 | 57.2° | 114.9° |
| C20 | N21 | C22 | H21 | 179.8° | 180.0° |
| N24 | C20 | N21 | C22 | 0.3° | 0.3° |
| C20 | N24 | C23 | C22 | 0.1° | 0.3° |
| N24 | C20 | C19 | H18 | 120.8° | 175.3° |
| N24 | C20 | C19 | H19 | 122.8° | 64.7° |
| N24 | C20 | N21 | H20 | 179.7° | 179.9° |
| C20 | N24 | C23 | H22 | 179.9° | 179.8° |
| N21 | C22 | C23 | H21 | 180.0° | 179.9° |
| N21 | C22 | C23 | N24 | 0.0° | 0.1° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C23 | N24 | H22 | 180.0° | 179.9° |
| C23 | C22 | N21 | H20 | 179.8° | 179.9° |
| N24 | C23 | C22 | H21 | 180.0° | 179.8° |
| CL2 | C12 | C13 | CL1 | 0.5° | 0.4° |
| H1 | C4 | C5 | H3 | 141.0° | 180.0° |
| H1 | C4 | C5 | H4 | 22.4° | 60.0° |
| H2 | C4 | C5 | H3 | 100.0° | 60.0° |
| H2 | C4 | C5 | H4 | 141.5° | 180.0° |
| H3 | C5 | C6 | H5 | 148.7° | 180.0° |
| H3 | C5 | C6 | H6 | 30.2° | 60.0° |
| H4 | C5 | C6 | H5 | 92.8° | 60.0° |
| H4 | C5 | C6 | H6 | 148.8° | 180.0° |
| H7 | C9 | C10 | H8 | 0.1° | 0.1° |
| H16 | C18 | C19 | H18 | 80.2° | 179.9° |
| H16 | C18 | C19 | H19 | 36.2° | 60.0° |
| H17 | C18 | C19 | H18 | 164.2° | 59.9° |
| H17 | C18 | C19 | H19 | 79.5° | 180.0° |
| H20 | N21 | C22 | H21 | 0.2° | 0.2° |
| H21 | C22 | C23 | H22 | 0.0° | 0.1° |
