3U8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.40Å | 1.48Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C16 | sing | 1.47Å | 1.54Å | |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.50Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.45Å | |
| C8 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O7 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | sing | 1.51Å | 1.55Å | |
| O1 | C3 | doub | 1.21Å | 1.24Å | |
| O2 | C3 | sing | 1.34Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.35Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C20 | N21 | sing | 1.35Å | 1.26Å | Aromatic |
| C20 | N24 | doub | 1.30Å | 1.36Å | Aromatic |
| N21 | C22 | sing | 1.37Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.78Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.5° | 119.8° |
| C12 | C11 | C16 | 122.3° | 120.1° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H1 | 119.5° | 120.0° |
| C10 | C11 | C16 | 118.2° | 120.1° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C11 | C16 | O17 | 118.1° | 120.0° |
| C11 | C16 | C18 | 123.7° | 120.0° |
| C12 | C13 | C8 | 118.2° | 120.0° |
| C12 | C13 | CL1 | 119.7° | 120.0° |
| C13 | C12 | H1 | 119.5° | 120.1° |
| C13 | C8 | O7 | 125.6° | 119.8° |
| C13 | C8 | C9 | 118.6° | 120.2° |
| C8 | C13 | CL1 | 122.1° | 120.0° |
| O7 | C8 | C9 | 115.7° | 119.9° |
| C8 | O7 | C6 | 120.8° | 117.0° |
| C8 | C9 | C10 | 122.8° | 120.2° |
| C8 | C9 | H9 | 118.6° | 119.9° |
| C6 | C5 | C4 | 115.0° | 109.5° |
| C5 | C6 | O7 | 113.1° | 109.4° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C5 | C6 | H4 | 108.5° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| C5 | C4 | C3 | 113.9° | 109.5° |
| C4 | C5 | H2 | 108.1° | 109.4° |
| C4 | C5 | H3 | 108.1° | 109.4° |
| C5 | C4 | H6 | 108.4° | 109.4° |
| C5 | C4 | H7 | 108.4° | 109.5° |
| O7 | C6 | H4 | 108.6° | 109.4° |
| O7 | C6 | H5 | 108.5° | 109.5° |
| C4 | C3 | O1 | 122.3° | 120.0° |
| C4 | C3 | O2 | 117.3° | 120.0° |
| C3 | C4 | H6 | 108.3° | 109.5° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| O1 | C3 | O2 | 120.3° | 120.1° |
| C3 | O2 | H8 | 109.5° | 116.9° |
| C10 | C9 | H9 | 118.6° | 119.9° |
| C9 | C10 | H10 | 120.1° | 120.1° |
| O17 | C16 | C18 | 118.2° | 120.0° |
| C16 | C18 | C19 | 121.5° | 109.4° |
| C16 | C18 | H14 | 106.4° | 109.5° |
| C16 | C18 | H15 | 106.4° | 109.5° |
| C18 | C19 | C20 | 119.7° | 109.5° |
| C19 | C18 | H14 | 106.4° | 109.5° |
| C19 | C18 | H15 | 106.4° | 109.4° |
| C18 | C19 | H16 | 106.9° | 109.5° |
| C18 | C19 | H17 | 106.9° | 109.5° |
| C19 | C20 | N21 | 122.8° | 125.6° |
| C19 | C20 | N24 | 124.9° | 125.6° |
| C20 | C19 | H16 | 106.8° | 109.5° |
| C20 | C19 | H17 | 106.8° | 109.5° |
| N21 | C20 | N24 | 112.2° | 108.7° |
| C20 | N21 | C22 | 111.6° | 107.2° |
| C20 | N21 | H18 | 124.2° | 126.4° |
| C20 | N24 | C23 | 101.7° | 109.2° |
| N21 | C22 | C23 | 99.7° | 106.8° |
| C22 | N21 | H18 | 124.2° | 126.4° |
| N21 | C22 | H19 | 130.2° | 126.6° |
| C22 | C23 | N24 | 114.8° | 108.0° |
| C23 | C22 | H19 | 130.2° | 126.6° |
| C22 | C23 | H20 | 122.6° | 126.0° |
| N24 | C23 | H20 | 122.6° | 126.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | C16 | 179.1° | 179.7° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C16 | O17 | 47.9° | 0.0° |
| C12 | C11 | C16 | C18 | 133.8° | 180.0° |
| C11 | C12 | C13 | CL1 | 179.2° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C16 | O17 | 131.1° | 179.7° |
| C10 | C11 | C16 | C18 | 47.2° | 0.3° |
| C10 | C11 | C12 | H1 | 179.6° | 180.0° |
| C11 | C10 | C9 | H9 | 179.3° | 180.0° |
| C16 | C11 | C12 | C13 | 178.6° | 179.8° |
| C16 | C11 | C10 | C9 | 178.9° | 179.7° |
| C11 | C16 | O17 | C18 | 178.4° | 179.9° |
| C11 | C16 | C18 | C19 | 142.0° | 180.0° |
| C16 | C11 | C12 | H1 | 1.4° | 0.3° |
| C16 | C11 | C10 | H10 | 1.0° | 0.3° |
| C11 | C16 | C18 | H14 | 96.3° | 60.0° |
| C11 | C16 | C18 | H15 | 20.4° | 60.0° |
| C12 | C13 | C8 | CL1 | 179.1° | 179.9° |
| C12 | C13 | C8 | O7 | 179.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.8° | 0.1° |
| C13 | C8 | O7 | C9 | 179.8° | 179.9° |
| C13 | C8 | O7 | C6 | 20.7° | 179.9° |
| C13 | C8 | C9 | C10 | 1.1° | 0.2° |
| C8 | C13 | C12 | H1 | 179.9° | 179.9° |
| C13 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | O7 | C6 | C5 | 148.3° | 180.0° |
| O7 | C8 | C9 | C10 | 178.7° | 180.0° |
| O7 | C8 | C13 | CL1 | 0.1° | 0.1° |
| C8 | O7 | C6 | H4 | 27.8° | 60.1° |
| C8 | O7 | C6 | H5 | 91.1° | 60.0° |
| O7 | C8 | C9 | H9 | 1.3° | 0.1° |
| C9 | C8 | O7 | C6 | 159.5° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C13 | CL1 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 179.9° |
| C6 | C5 | C4 | H2 | 120.8° | 120.0° |
| C6 | C5 | C4 | H3 | 120.8° | 120.0° |
| C5 | C6 | O7 | H4 | 120.5° | 119.9° |
| C5 | C6 | O7 | H5 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 83.2° | 180.0° |
| C6 | C5 | H2 | H3 | 117.5° | 120.1° |
| C5 | C6 | H4 | H5 | 118.4° | 120.1° |
| C6 | C5 | C4 | H6 | 156.1° | 60.0° |
| C6 | C5 | C4 | H7 | 37.5° | 60.0° |
| C4 | C5 | C6 | O7 | 170.3° | 180.0° |
| C5 | C4 | C3 | H6 | 120.7° | 120.0° |
| C5 | C4 | C3 | H7 | 120.7° | 120.0° |
| C5 | C4 | C3 | O1 | 176.3° | 0.0° |
| C5 | C4 | C3 | O2 | 5.0° | 180.0° |
| C4 | C5 | H2 | H3 | 117.5° | 120.0° |
| C4 | C5 | C6 | H4 | 49.7° | 60.1° |
| C4 | C5 | C6 | H5 | 69.2° | 60.0° |
| C5 | C4 | H6 | H7 | 118.0° | 120.0° |
| O7 | C6 | C5 | H2 | 49.4° | 60.0° |
| O7 | C6 | C5 | H3 | 69.0° | 60.1° |
| O7 | C6 | H4 | H5 | 118.3° | 120.0° |
| C4 | C3 | O1 | O2 | 178.7° | 179.9° |
| C3 | C4 | C5 | H2 | 37.6° | 60.0° |
| C3 | C4 | C5 | H3 | 156.0° | 60.0° |
| C3 | C4 | H6 | H7 | 118.0° | 120.0° |
| C4 | C3 | O2 | H8 | 178.8° | 180.0° |
| O1 | C3 | C4 | H6 | 63.1° | 119.9° |
| O1 | C3 | C4 | H7 | 55.6° | 120.0° |
| O1 | C3 | O2 | H8 | 0.0° | 0.1° |
| O2 | C3 | C4 | H6 | 115.7° | 60.0° |
| O2 | C3 | C4 | H7 | 125.7° | 60.0° |
| O17 | C16 | C18 | C19 | 39.7° | 0.0° |
| O17 | C16 | C18 | H14 | 82.0° | 120.0° |
| O17 | C16 | C18 | H15 | 161.3° | 119.9° |
| C16 | C18 | C19 | H14 | 121.7° | 120.0° |
| C16 | C18 | C19 | H15 | 121.7° | 120.0° |
| C16 | C18 | C19 | C20 | 115.5° | 180.0° |
| C16 | C18 | H14 | H15 | 114.6° | 120.1° |
| C16 | C18 | C19 | H16 | 5.9° | 60.0° |
| C16 | C18 | C19 | H17 | 123.1° | 60.0° |
| C18 | C19 | C20 | H16 | 121.5° | 120.0° |
| C18 | C19 | C20 | H17 | 121.4° | 120.0° |
| C18 | C19 | C20 | N21 | 118.6° | 125.0° |
| C18 | C19 | C20 | N24 | 63.0° | 55.3° |
| C19 | C18 | H14 | H15 | 114.6° | 120.0° |
| C18 | C19 | H16 | H17 | 115.4° | 120.0° |
| C19 | C20 | N21 | N24 | 178.6° | 179.8° |
| C19 | C20 | N21 | C22 | 179.3° | 180.0° |
| C19 | C20 | N24 | C23 | 179.2° | 179.9° |
| C20 | C19 | C18 | H14 | 122.8° | 60.0° |
| C20 | C19 | C18 | H15 | 6.2° | 60.0° |
| C20 | C19 | H16 | H17 | 115.4° | 120.0° |
| C19 | C20 | N21 | H18 | 0.6° | 0.1° |
| C20 | N21 | C22 | H18 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 0.5° | 0.0° |
| N21 | C20 | N24 | C23 | 0.7° | 0.3° |
| N21 | C20 | C19 | H16 | 119.9° | 5.0° |
| N21 | C20 | C19 | H17 | 2.8° | 114.9° |
| C20 | N21 | C22 | H19 | 179.5° | 179.9° |
| N24 | C20 | N21 | C22 | 0.8° | 0.2° |
| C20 | N24 | C23 | C22 | 0.4° | 0.3° |
| N24 | C20 | C19 | H16 | 58.5° | 175.3° |
| N24 | C20 | C19 | H17 | 175.6° | 64.8° |
| N24 | C20 | N21 | H18 | 179.2° | 179.9° |
| C20 | N24 | C23 | H20 | 179.6° | 179.8° |
| N21 | C22 | C23 | H19 | 180.0° | 180.0° |
| N21 | C22 | C23 | N24 | 0.0° | 0.2° |
| N21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C22 | C23 | N24 | H20 | 180.0° | 179.9° |
| C23 | C22 | N21 | H18 | 179.5° | 179.9° |
| N24 | C23 | C22 | H19 | 180.0° | 179.9° |
| CL1 | C13 | C12 | H1 | 0.7° | 0.0° |
| H2 | C5 | C6 | H4 | 71.1° | 59.9° |
| H2 | C5 | C6 | H5 | 170.0° | 180.0° |
| H2 | C5 | C4 | H6 | 83.0° | 180.0° |
| H2 | C5 | C4 | H7 | 158.3° | 60.0° |
| H3 | C5 | C6 | H4 | 170.5° | 180.0° |
| H3 | C5 | C6 | H5 | 51.6° | 60.0° |
| H3 | C5 | C4 | H6 | 35.4° | 60.0° |
| H3 | C5 | C4 | H7 | 83.3° | 180.0° |
| H9 | C9 | C10 | H10 | 0.7° | 0.1° |
| H14 | C18 | C19 | H16 | 115.7° | 180.0° |
| H14 | C18 | C19 | H17 | 1.4° | 60.0° |
| H15 | C18 | C19 | H16 | 127.6° | 60.0° |
| H15 | C18 | C19 | H17 | 115.3° | 180.0° |
| H18 | N21 | C22 | H19 | 0.5° | 0.0° |
| H19 | C22 | C23 | H20 | 0.0° | 0.0° |
