UT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | S08 | doub | 1.42Å | 1.49Å | |
| C19 | N07 | sing | 1.47Å | 1.39Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| N07 | S08 | sing | 1.66Å | 1.69Å | |
| N07 | C06 | sing | 1.41Å | 1.43Å | |
| O18 | S08 | doub | 1.42Å | 1.47Å | |
| S08 | C10 | sing | 1.76Å | 1.79Å | |
| C05 | C06 | doub | 1.39Å | 1.44Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | O21 | sing | 1.43Å | 1.44Å | |
| C04 | C03 | doub | 1.39Å | 1.44Å | Aromatic |
| C22 | O21 | sing | 1.36Å | 1.48Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.43Å | |
| O02 | C01 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | S08 | N07 | 111.3° | 106.4° |
| O09 | S08 | O18 | 106.9° | 123.2° |
| O09 | S08 | C10 | 109.5° | 106.4° |
| N07 | C19 | C20 | 108.7° | 107.6° |
| C19 | N07 | S08 | 115.3° | 121.2° |
| C19 | N07 | C06 | 114.4° | 117.7° |
| N07 | C19 | H13 | 109.7° | 109.8° |
| N07 | C19 | H14 | 109.7° | 109.9° |
| C19 | C20 | O21 | 115.7° | 108.8° |
| C20 | C19 | H13 | 109.7° | 109.9° |
| C20 | C19 | H14 | 109.6° | 109.9° |
| C19 | C20 | H15 | 107.9° | 109.5° |
| C19 | C20 | H16 | 107.9° | 109.6° |
| S08 | N07 | C06 | 123.9° | 121.2° |
| N07 | S08 | O18 | 113.4° | 106.4° |
| N07 | S08 | C10 | 104.6° | 107.2° |
| N07 | C06 | C05 | 119.8° | 120.0° |
| N07 | C06 | C22 | 120.9° | 119.7° |
| O18 | S08 | C10 | 111.2° | 106.4° |
| S08 | C10 | C11 | 117.0° | 119.9° |
| S08 | C10 | C15 | 119.3° | 119.8° |
| C06 | C05 | C04 | 119.3° | 119.9° |
| C05 | C06 | C22 | 119.2° | 120.3° |
| C06 | C05 | H5 | 120.3° | 120.1° |
| C05 | C04 | C03 | 120.4° | 120.0° |
| C05 | C04 | H4 | 119.8° | 120.0° |
| C04 | C05 | H5 | 120.4° | 120.0° |
| C06 | C22 | O21 | 119.6° | 120.8° |
| C06 | C22 | C23 | 122.2° | 119.6° |
| C20 | O21 | C22 | 113.3° | 117.8° |
| O21 | C20 | H15 | 107.9° | 109.6° |
| O21 | C20 | H16 | 107.9° | 109.6° |
| C04 | C03 | C23 | 120.7° | 120.2° |
| C04 | C03 | O02 | 119.7° | 119.9° |
| C03 | C04 | H4 | 119.8° | 120.0° |
| O21 | C22 | C23 | 118.2° | 119.6° |
| C22 | C23 | C03 | 118.1° | 120.0° |
| C22 | C23 | H17 | 120.9° | 120.0° |
| C11 | C10 | C15 | 123.7° | 120.3° |
| C10 | C11 | C12 | 118.4° | 120.2° |
| C10 | C11 | H6 | 120.8° | 119.9° |
| C10 | C15 | C14 | 117.7° | 120.2° |
| C10 | C15 | H9 | 121.1° | 119.9° |
| C11 | C12 | C13 | 118.5° | 119.8° |
| C12 | C11 | H6 | 120.8° | 119.9° |
| C11 | C12 | H7 | 120.7° | 120.1° |
| C23 | C03 | O02 | 119.5° | 119.9° |
| C03 | C23 | H17 | 121.0° | 120.0° |
| C03 | O02 | C01 | 113.4° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C15 | C14 | C13 | 118.7° | 119.8° |
| C15 | C14 | H8 | 120.6° | 120.1° |
| C14 | C15 | H9 | 121.1° | 119.9° |
| C12 | C13 | C14 | 122.9° | 119.7° |
| C12 | C13 | C16 | 113.7° | 120.2° |
| C13 | C12 | H7 | 120.7° | 120.1° |
| C14 | C13 | C16 | 123.3° | 120.2° |
| C13 | C14 | H8 | 120.6° | 120.1° |
| C13 | C16 | H10 | 121.3° | 120.0° |
| C13 | C16 | O1 | 117.4° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H10 | C16 | O1 | 121.3° | 120.0° |
| H13 | C19 | H14 | 109.5° | 109.8° |
| H15 | C20 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | S08 | N07 | C19 | 39.2° | 151.6° |
| O09 | S08 | N07 | O18 | 120.6° | 132.9° |
| O09 | S08 | N07 | C10 | 118.1° | 113.6° |
| O09 | S08 | N07 | C06 | 170.5° | 28.4° |
| O09 | S08 | O18 | C10 | 119.5° | 123.0° |
| O09 | S08 | C10 | C11 | 28.3° | 156.5° |
| O09 | S08 | C10 | C15 | 152.8° | 23.3° |
| N07 | C19 | C20 | H13 | 119.9° | 119.5° |
| N07 | C19 | C20 | H14 | 119.9° | 119.6° |
| C19 | N07 | S08 | C06 | 150.2° | 180.0° |
| C19 | N07 | S08 | O18 | 159.8° | 18.7° |
| C19 | N07 | S08 | C10 | 78.9° | 94.8° |
| C19 | N07 | C06 | C05 | 151.5° | 166.4° |
| C19 | N07 | C06 | C22 | 25.8° | 13.9° |
| N07 | C19 | C20 | O21 | 59.5° | 58.2° |
| N07 | C19 | H13 | H14 | 120.4° | 120.9° |
| N07 | C19 | C20 | H15 | 179.6° | 61.5° |
| N07 | C19 | C20 | H16 | 61.4° | 178.1° |
| C20 | C19 | N07 | S08 | 99.5° | 138.0° |
| C20 | C19 | N07 | C06 | 53.5° | 42.0° |
| C19 | C20 | O21 | H15 | 120.9° | 119.7° |
| C19 | C20 | O21 | H16 | 120.9° | 119.8° |
| C19 | C20 | O21 | C22 | 32.5° | 49.5° |
| C20 | C19 | H13 | H14 | 120.3° | 120.9° |
| C19 | C20 | H15 | H16 | 117.2° | 120.3° |
| N07 | S08 | O18 | C10 | 117.5° | 114.1° |
| S08 | N07 | C06 | C05 | 58.0° | 13.6° |
| S08 | N07 | C06 | C22 | 124.7° | 166.2° |
| N07 | S08 | C10 | C11 | 91.1° | 90.0° |
| N07 | S08 | C10 | C15 | 87.9° | 90.3° |
| S08 | N07 | C19 | H13 | 140.6° | 102.5° |
| S08 | N07 | C19 | H14 | 20.3° | 18.4° |
| C06 | N07 | S08 | O18 | 50.0° | 161.3° |
| C06 | N07 | S08 | C10 | 71.3° | 85.2° |
| N07 | C06 | C05 | C22 | 177.3° | 179.8° |
| N07 | C06 | C05 | C04 | 178.8° | 179.7° |
| N07 | C06 | C22 | O21 | 2.0° | 0.5° |
| N07 | C06 | C22 | C23 | 178.3° | 179.7° |
| N07 | C06 | C05 | H5 | 1.2° | 0.3° |
| C06 | N07 | C19 | H13 | 66.3° | 77.5° |
| C06 | N07 | C19 | H14 | 173.4° | 161.6° |
| O18 | S08 | C10 | C11 | 146.1° | 23.5° |
| O18 | S08 | C10 | C15 | 34.9° | 156.2° |
| S08 | C10 | C11 | C15 | 178.9° | 179.7° |
| S08 | C10 | C11 | C12 | 179.1° | 179.7° |
| S08 | C10 | C15 | C14 | 179.1° | 179.7° |
| S08 | C10 | C11 | H6 | 1.0° | 0.3° |
| S08 | C10 | C15 | H9 | 0.9° | 0.3° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C05 | C06 | C22 | O21 | 179.3° | 179.7° |
| C05 | C06 | C22 | C23 | 1.0° | 0.1° |
| C06 | C05 | C04 | H4 | 179.3° | 180.0° |
| C04 | C05 | C06 | C22 | 1.4° | 0.1° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C23 | 0.4° | 0.1° |
| C05 | C04 | C03 | O02 | 179.8° | 179.8° |
| C06 | C22 | O21 | C20 | 2.4° | 20.4° |
| C06 | C22 | O21 | C23 | 179.7° | 179.8° |
| C06 | C22 | C23 | C03 | 0.1° | 0.1° |
| C22 | C06 | C05 | H5 | 178.5° | 179.9° |
| C06 | C22 | C23 | H17 | 179.9° | 179.8° |
| C20 | O21 | C22 | C23 | 177.2° | 159.8° |
| O21 | C20 | C19 | H13 | 60.4° | 61.3° |
| O21 | C20 | C19 | H14 | 179.4° | 177.8° |
| O21 | C20 | H15 | H16 | 117.1° | 120.4° |
| C04 | C03 | C23 | C22 | 0.8° | 0.0° |
| C04 | C03 | C23 | O02 | 179.4° | 179.7° |
| C04 | C03 | O02 | C01 | 173.5° | 0.3° |
| C03 | C04 | C05 | H5 | 179.2° | 180.0° |
| C04 | C03 | C23 | H17 | 179.2° | 179.7° |
| O21 | C22 | C23 | C03 | 179.6° | 179.8° |
| C22 | O21 | C20 | H15 | 153.5° | 70.2° |
| C22 | O21 | C20 | H16 | 88.3° | 169.3° |
| O21 | C22 | C23 | H17 | 0.4° | 0.1° |
| C22 | C23 | C03 | H17 | 180.0° | 179.7° |
| C22 | C23 | C03 | O02 | 179.8° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C10 | C15 | H9 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | H9 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C10 | C11 | H6 | 179.8° | 180.0° |
| C10 | C15 | C14 | H8 | 179.8° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | C16 | 179.2° | 180.0° |
| C23 | C03 | O02 | C01 | 7.0° | 180.0° |
| C23 | C03 | C04 | H4 | 179.6° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.1° |
| C03 | O02 | C01 | H2 | 60.0° | 59.9° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 0.2° | 0.3° |
| O02 | C03 | C23 | H17 | 0.3° | 0.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 179.1° | 180.0° |
| C12 | C13 | C14 | C16 | 179.3° | 180.0° |
| C13 | C12 | C11 | H6 | 179.9° | 180.0° |
| C12 | C13 | C14 | H8 | 179.8° | 180.0° |
| C12 | C13 | C16 | H10 | 3.5° | 180.0° |
| C12 | C13 | C16 | O1 | 176.5° | 0.0° |
| C14 | C13 | C12 | H7 | 179.9° | 179.9° |
| C13 | C14 | C15 | H9 | 179.8° | 180.0° |
| C14 | C13 | C16 | H10 | 177.2° | 0.0° |
| C14 | C13 | C16 | O1 | 2.8° | 180.0° |
| C16 | C13 | C12 | H7 | 0.8° | 0.1° |
| C16 | C13 | C14 | H8 | 0.9° | 0.0° |
| C13 | C16 | H10 | O1 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.7° | 0.0° |
| H6 | C11 | C12 | H7 | 0.1° | 0.0° |
| H8 | C14 | C15 | H9 | 0.2° | 0.0° |
| H13 | C19 | C20 | H15 | 60.5° | 178.9° |
| H13 | C19 | C20 | H16 | 178.7° | 58.5° |
| H14 | C19 | C20 | H15 | 59.7° | 58.0° |
| H14 | C19 | C20 | H16 | 58.5° | 62.4° |
