7UU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O7 | C6 | sing | 1.35Å | 1.41Å | |
| O7 | C8 | sing | 1.34Å | 1.34Å | |
| C6 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| O11 | C8 | doub | 1.22Å | 1.39Å | |
| C8 | C9 | sing | 1.40Å | 1.45Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.44Å | |
| C9 | C10 | doub | 1.37Å | 1.37Å | |
| C10 | N12 | sing | 1.38Å | 1.45Å | |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.37Å | 1.47Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.52Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C22 | C18 | doub | 1.37Å | 1.35Å | Aromatic |
| C20 | S19 | sing | 1.71Å | 1.64Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C18 | S19 | sing | 1.76Å | 1.83Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.54Å | |
| N16 | C17 | sing | 1.35Å | 1.45Å | |
| N16 | C24 | sing | 1.46Å | 1.45Å | |
| C17 | O23 | doub | 1.22Å | 1.18Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C1 | C2 | C3 | 120.4° | 120.7° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | H2 | 119.8° | 119.6° |
| C1 | C6 | O7 | 118.4° | 120.7° |
| C1 | C6 | C5 | 120.4° | 119.5° |
| C6 | C1 | H1 | 120.3° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.3° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| C6 | O7 | C8 | 120.3° | 121.7° |
| O7 | C6 | C5 | 121.2° | 119.8° |
| O7 | C8 | O11 | 119.4° | 119.0° |
| O7 | C8 | C9 | 120.5° | 121.9° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | C10 | 117.5° | 118.9° |
| O11 | C8 | C9 | 120.1° | 119.0° |
| C8 | C9 | C10 | 120.3° | 119.7° |
| C8 | C9 | H5 | 119.8° | 120.2° |
| C3 | C4 | C5 | 119.5° | 119.7° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C3 | C4 | H4 | 120.3° | 120.2° |
| C4 | C5 | C10 | 122.5° | 121.1° |
| C5 | C4 | H4 | 120.3° | 120.2° |
| C5 | C10 | C9 | 120.1° | 118.0° |
| C5 | C10 | N12 | 119.7° | 121.0° |
| C9 | C10 | N12 | 120.2° | 121.0° |
| C10 | C9 | H5 | 119.9° | 120.1° |
| C10 | N12 | C13 | 118.5° | 120.0° |
| C10 | N12 | H6 | 107.1° | 120.1° |
| N12 | C13 | C14 | 109.8° | 109.5° |
| C13 | N12 | H6 | 107.2° | 120.0° |
| N12 | C13 | H7 | 109.4° | 109.4° |
| N12 | C13 | H8 | 109.4° | 109.5° |
| C13 | C14 | C15 | 110.7° | 109.5° |
| C14 | C13 | H7 | 109.4° | 109.4° |
| C14 | C13 | H8 | 109.4° | 109.5° |
| C13 | C14 | H9 | 109.2° | 109.4° |
| C13 | C14 | H10 | 109.2° | 109.5° |
| C22 | C21 | C20 | 110.5° | 115.1° |
| C21 | C22 | C18 | 112.7° | 113.3° |
| C22 | C21 | H16 | 124.7° | 122.4° |
| C21 | C22 | H18 | 123.7° | 123.3° |
| C21 | C20 | S19 | 108.6° | 111.0° |
| C21 | C20 | H14 | 125.7° | 124.5° |
| C20 | C21 | H16 | 124.8° | 122.5° |
| C14 | C15 | N16 | 107.1° | 109.5° |
| C15 | C14 | H9 | 109.2° | 109.5° |
| C15 | C14 | H10 | 109.2° | 109.5° |
| C14 | C15 | H11 | 110.1° | 109.5° |
| C14 | C15 | H12 | 110.0° | 109.5° |
| C22 | C18 | S19 | 109.4° | 109.1° |
| C22 | C18 | C17 | 125.5° | 125.5° |
| C18 | C22 | H18 | 123.7° | 123.3° |
| C20 | S19 | C18 | 95.4° | 91.6° |
| S19 | C20 | H14 | 125.7° | 124.5° |
| C15 | N16 | C17 | 123.6° | 120.0° |
| C15 | N16 | C24 | 119.2° | 120.0° |
| N16 | C15 | H11 | 110.1° | 109.4° |
| N16 | C15 | H12 | 110.1° | 109.4° |
| S19 | C18 | C17 | 122.5° | 125.5° |
| C18 | C17 | N16 | 124.6° | 120.0° |
| C18 | C17 | O23 | 119.9° | 120.0° |
| C17 | N16 | C24 | 117.1° | 120.0° |
| N16 | C17 | O23 | 115.5° | 120.0° |
| N16 | C24 | H20 | 109.5° | 109.5° |
| N16 | C24 | H21 | 109.5° | 109.5° |
| N16 | C24 | H22 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.4° | 109.5° |
| H20 | C24 | H22 | 109.5° | 109.4° |
| H21 | C24 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | O7 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | O7 | C5 | 178.5° | 180.0° |
| C1 | C6 | O7 | C8 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | C10 | 179.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C6 | O7 | C8 | O11 | 179.2° | 180.0° |
| C6 | O7 | C8 | C9 | 0.2° | 0.0° |
| O7 | C6 | C5 | C4 | 179.7° | 180.0° |
| O7 | C6 | C5 | C10 | 0.9° | 0.0° |
| O7 | C6 | C1 | H1 | 0.3° | 0.2° |
| C8 | O7 | C6 | C5 | 0.5° | 0.0° |
| O7 | C8 | O11 | C9 | 179.4° | 179.9° |
| O7 | C8 | C9 | C10 | 0.4° | 0.0° |
| O7 | C8 | C9 | H5 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | C10 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 0.7° | 0.0° |
| C6 | C5 | C10 | N12 | 178.5° | 180.0° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.3° | 179.9° |
| O11 | C8 | C9 | C10 | 179.0° | 179.9° |
| O11 | C8 | C9 | H5 | 1.0° | 0.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | N12 | 179.1° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C4 | C5 | C10 | N12 | 0.9° | 0.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C10 | C9 | N12 | 179.2° | 179.9° |
| C5 | C10 | N12 | C13 | 167.5° | 180.0° |
| C10 | C5 | C4 | H4 | 0.1° | 0.1° |
| C5 | C10 | C9 | H5 | 179.9° | 180.0° |
| C5 | C10 | N12 | H6 | 46.2° | 0.0° |
| C9 | C10 | N12 | C13 | 11.7° | 0.0° |
| C9 | C10 | N12 | H6 | 133.0° | 179.9° |
| C10 | N12 | C13 | H6 | 121.3° | 179.9° |
| C10 | N12 | C13 | C14 | 91.7° | 180.0° |
| N12 | C10 | C9 | H5 | 0.9° | 0.1° |
| C10 | N12 | C13 | H7 | 28.4° | 60.0° |
| C10 | N12 | C13 | H8 | 148.3° | 59.9° |
| N12 | C13 | C14 | H7 | 120.1° | 119.9° |
| N12 | C13 | C14 | H8 | 120.0° | 120.1° |
| N12 | C13 | C14 | C15 | 60.7° | 180.0° |
| N12 | C13 | H7 | H8 | 119.8° | 120.0° |
| N12 | C13 | C14 | H9 | 59.5° | 60.1° |
| N12 | C13 | C14 | H10 | 179.1° | 59.9° |
| C13 | C14 | C15 | H9 | 120.2° | 119.9° |
| C13 | C14 | C15 | H10 | 120.2° | 120.0° |
| C13 | C14 | C15 | N16 | 161.2° | 180.0° |
| C14 | C13 | N12 | H6 | 147.1° | 0.1° |
| C14 | C13 | H7 | H8 | 119.9° | 120.0° |
| C13 | C14 | H9 | H10 | 119.4° | 120.0° |
| C13 | C14 | C15 | H11 | 79.1° | 60.1° |
| C13 | C14 | C15 | H12 | 41.6° | 60.0° |
| C22 | C21 | C20 | H16 | 180.0° | 179.5° |
| C21 | C22 | C18 | H18 | 180.0° | 179.5° |
| C22 | C21 | C20 | S19 | 19.0° | 0.3° |
| C21 | C22 | C18 | S19 | 10.6° | 0.4° |
| C21 | C22 | C18 | C17 | 172.6° | 179.8° |
| C22 | C21 | C20 | H14 | 161.0° | 179.8° |
| C20 | C21 | C22 | C18 | 19.1° | 0.5° |
| C21 | C20 | S19 | H14 | 180.0° | 179.8° |
| C21 | C20 | S19 | C18 | 11.3° | 0.0° |
| C20 | C21 | C22 | H18 | 160.9° | 180.0° |
| C14 | C15 | N16 | H11 | 119.6° | 120.0° |
| C14 | C15 | N16 | H12 | 119.6° | 120.1° |
| C14 | C15 | N16 | C17 | 111.6° | 90.0° |
| C14 | C15 | N16 | C24 | 67.2° | 90.0° |
| C15 | C14 | C13 | H7 | 179.3° | 60.0° |
| C15 | C14 | C13 | H8 | 59.3° | 60.0° |
| C15 | C14 | H9 | H10 | 119.5° | 120.1° |
| C14 | C15 | H11 | H12 | 121.1° | 120.1° |
| C22 | C18 | S19 | C20 | 0.8° | 0.2° |
| C22 | C18 | S19 | C17 | 162.7° | 179.8° |
| C22 | C18 | C17 | N16 | 39.6° | 171.8° |
| C22 | C18 | C17 | O23 | 141.5° | 8.1° |
| C18 | C22 | C21 | H16 | 160.9° | 180.0° |
| C20 | S19 | C18 | C17 | 161.9° | 180.0° |
| S19 | C20 | C21 | H16 | 161.0° | 179.8° |
| C15 | N16 | C17 | C18 | 1.3° | 179.1° |
| C15 | N16 | C17 | C24 | 178.8° | 179.9° |
| C15 | N16 | C17 | O23 | 179.6° | 0.9° |
| N16 | C15 | C14 | H9 | 41.0° | 60.0° |
| N16 | C15 | C14 | H10 | 78.6° | 60.0° |
| N16 | C15 | H11 | H12 | 121.1° | 119.9° |
| C15 | N16 | C24 | H20 | 180.0° | 96.3° |
| C15 | N16 | C24 | H21 | 60.0° | 143.6° |
| C15 | N16 | C24 | H22 | 60.0° | 23.7° |
| S19 | C18 | C17 | N16 | 160.6° | 8.4° |
| S19 | C18 | C17 | O23 | 18.4° | 171.6° |
| C18 | S19 | C20 | H14 | 168.7° | 179.9° |
| S19 | C18 | C22 | H18 | 169.4° | 180.0° |
| C18 | C17 | N16 | O23 | 179.0° | 180.0° |
| C18 | C17 | N16 | C24 | 179.9° | 1.0° |
| C17 | C18 | C22 | H18 | 7.4° | 0.3° |
| C17 | N16 | C15 | H11 | 128.8° | 30.0° |
| C17 | N16 | C15 | H12 | 8.0° | 150.0° |
| C17 | N16 | C24 | H20 | 1.2° | 83.6° |
| C17 | N16 | C24 | H21 | 118.8° | 36.4° |
| C17 | N16 | C24 | H22 | 121.2° | 156.4° |
| C24 | N16 | C17 | O23 | 0.9° | 179.0° |
| C24 | N16 | C15 | H11 | 52.5° | 150.0° |
| C24 | N16 | C15 | H12 | 173.2° | 30.1° |
| N16 | C24 | H20 | H21 | 120.0° | 120.1° |
| N16 | C24 | H20 | H22 | 120.0° | 120.0° |
| N16 | C24 | H21 | H22 | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 0.7° | 0.2° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H6 | N12 | C13 | H7 | 92.9° | 120.0° |
| H6 | N12 | C13 | H8 | 27.0° | 120.0° |
| H7 | C13 | C14 | H9 | 60.5° | 180.0° |
| H7 | C13 | C14 | H10 | 59.1° | 60.0° |
| H8 | C13 | C14 | H9 | 179.5° | 60.0° |
| H8 | C13 | C14 | H10 | 60.8° | 180.0° |
| H9 | C14 | C15 | H11 | 160.7° | NaN° |
| H9 | C14 | C15 | H12 | 78.6° | 60.0° |
| H10 | C14 | C15 | H11 | 41.0° | 60.0° |
| H10 | C14 | C15 | H12 | 161.8° | 180.0° |
| H14 | C20 | C21 | H16 | 19.0° | 0.3° |
| H16 | C21 | C22 | H18 | 19.1° | 0.5° |
| H20 | C24 | H21 | H22 | 120.0° | 120.0° |
