UST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S07 | doub | 1.42Å | 1.47Å | |
| C10 | N09 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | sing | 1.54Å | 1.50Å | |
| N09 | S07 | sing | 1.66Å | 1.65Å | |
| N09 | C13 | sing | 1.40Å | 1.46Å | |
| O08 | S07 | doub | 1.42Å | 1.46Å | |
| S07 | C06 | sing | 1.76Å | 1.76Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.51Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S07 | N09 | 108.1° | 106.5° |
| O18 | S07 | O08 | 114.3° | 123.1° |
| O18 | S07 | C06 | 111.5° | 106.4° |
| N09 | C10 | C11 | 105.3° | 105.2° |
| C10 | N09 | S07 | 122.1° | 125.0° |
| C10 | N09 | C13 | 104.3° | 110.1° |
| N09 | C10 | H6 | 110.5° | 110.3° |
| N09 | C10 | H7 | 110.5° | 110.3° |
| C10 | C11 | C12 | 103.0° | 104.5° |
| C11 | C10 | H6 | 110.5° | 110.3° |
| C11 | C10 | H7 | 110.5° | 110.3° |
| C10 | C11 | H8 | 111.0° | 110.4° |
| C10 | C11 | H9 | 111.1° | 110.4° |
| S07 | N09 | C13 | 124.7° | 124.9° |
| N09 | S07 | O08 | 110.7° | 106.4° |
| N09 | S07 | C06 | 101.6° | 107.2° |
| N09 | C13 | C14 | 129.2° | 129.3° |
| N09 | C13 | C12 | 110.5° | 111.7° |
| O08 | S07 | C06 | 109.8° | 106.4° |
| S07 | C06 | C05 | 118.3° | 119.8° |
| S07 | C06 | C19 | 120.5° | 119.9° |
| C13 | C14 | C15 | 117.9° | 120.3° |
| C14 | C13 | C12 | 120.3° | 119.0° |
| C13 | C14 | H10 | 121.1° | 119.9° |
| C14 | C15 | C16 | 121.5° | 120.2° |
| C15 | C14 | H10 | 121.0° | 119.8° |
| C14 | C15 | H11 | 119.2° | 119.9° |
| C13 | C12 | C11 | 107.4° | 108.5° |
| C13 | C12 | C17 | 121.7° | 120.5° |
| C11 | C12 | C17 | 130.8° | 131.0° |
| C12 | C11 | H8 | 111.1° | 110.4° |
| C12 | C11 | H9 | 111.1° | 110.5° |
| C15 | C16 | C17 | 120.3° | 119.8° |
| C16 | C15 | H11 | 119.3° | 119.9° |
| C15 | C16 | H12 | 119.9° | 120.1° |
| C12 | C17 | C16 | 118.4° | 120.2° |
| C12 | C17 | H13 | 120.8° | 119.9° |
| C05 | C06 | C19 | 121.2° | 120.3° |
| C06 | C05 | C04 | 119.7° | 120.1° |
| C06 | C05 | H5 | 120.1° | 120.0° |
| C06 | C19 | C20 | 118.6° | 120.2° |
| C06 | C19 | H14 | 120.7° | 119.9° |
| C05 | C04 | C03 | 119.1° | 119.9° |
| C05 | C04 | H4 | 120.5° | 120.1° |
| C04 | C05 | H5 | 120.1° | 119.9° |
| C17 | C16 | H12 | 119.8° | 120.1° |
| C16 | C17 | H13 | 120.8° | 119.9° |
| C19 | C20 | C03 | 119.8° | 119.8° |
| C20 | C19 | H14 | 120.7° | 119.9° |
| C19 | C20 | H15 | 120.1° | 120.1° |
| C04 | C03 | C20 | 121.6° | 119.6° |
| C04 | C03 | C02 | 112.3° | 120.2° |
| C03 | C04 | H4 | 120.5° | 120.1° |
| C20 | C03 | C02 | 126.1° | 120.2° |
| C03 | C20 | H15 | 120.1° | 120.1° |
| C03 | C02 | H1 | 121.2° | 120.0° |
| C03 | C02 | O1 | 117.6° | 120.0° |
| H1 | C02 | O1 | 121.2° | 120.0° |
| H6 | C10 | H7 | 109.5° | 110.3° |
| H8 | C11 | H9 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S07 | N09 | C10 | 53.8° | 156.5° |
| O18 | S07 | N09 | O08 | 125.9° | 132.9° |
| O18 | S07 | N09 | C06 | 117.5° | 113.6° |
| O18 | S07 | N09 | C13 | 164.1° | 23.5° |
| O18 | S07 | O08 | C06 | 126.2° | 122.9° |
| O18 | S07 | C06 | C05 | 21.0° | 23.6° |
| O18 | S07 | C06 | C19 | 160.1° | 156.4° |
| N09 | C10 | C11 | H6 | 119.3° | 118.9° |
| N09 | C10 | C11 | H7 | 119.3° | 118.9° |
| C10 | N09 | S07 | C13 | 142.0° | 180.0° |
| C10 | N09 | S07 | O08 | 179.7° | 23.6° |
| C10 | N09 | S07 | C06 | 63.7° | 90.0° |
| C10 | N09 | C13 | C14 | 161.3° | 180.0° |
| C10 | N09 | C13 | C12 | 19.2° | 0.0° |
| N09 | C10 | C11 | C12 | 29.2° | 0.0° |
| N09 | C10 | H6 | H7 | 121.9° | 122.2° |
| N09 | C10 | C11 | H8 | 148.2° | 118.8° |
| N09 | C10 | C11 | H9 | 89.8° | 118.8° |
| C11 | C10 | N09 | S07 | 118.6° | 180.0° |
| C11 | C10 | N09 | C13 | 29.9° | 0.0° |
| C10 | C11 | C12 | C13 | 17.7° | 0.0° |
| C10 | C11 | C12 | H8 | 118.9° | 118.7° |
| C10 | C11 | C12 | H9 | 119.0° | 118.7° |
| C10 | C11 | C12 | C17 | 160.9° | 179.9° |
| C11 | C10 | H6 | H7 | 122.0° | 122.1° |
| C10 | C11 | H8 | H9 | 123.0° | 122.4° |
| N09 | S07 | O08 | C06 | 111.4° | 114.1° |
| S07 | N09 | C13 | C14 | 51.3° | 0.0° |
| S07 | N09 | C13 | C12 | 128.2° | 180.0° |
| N09 | S07 | C06 | C05 | 94.0° | 90.0° |
| N09 | S07 | C06 | C19 | 84.9° | 90.0° |
| S07 | N09 | C10 | H6 | 122.1° | 61.1° |
| S07 | N09 | C10 | H7 | 0.8° | 61.1° |
| C13 | N09 | S07 | O08 | 38.3° | 156.5° |
| C13 | N09 | S07 | C06 | 78.4° | 90.0° |
| N09 | C13 | C14 | C12 | 179.4° | 179.9° |
| N09 | C13 | C14 | C15 | 179.1° | 180.0° |
| N09 | C13 | C12 | C11 | 0.7° | 0.0° |
| N09 | C13 | C12 | C17 | 179.4° | 179.9° |
| C13 | N09 | C10 | H6 | 89.4° | 118.9° |
| C13 | N09 | C10 | H7 | 149.3° | 118.9° |
| N09 | C13 | C14 | H10 | 0.9° | 0.0° |
| O08 | S07 | C06 | C05 | 148.7° | 156.5° |
| O08 | S07 | C06 | C19 | 32.3° | 23.5° |
| S07 | C06 | C05 | C19 | 178.9° | 180.0° |
| S07 | C06 | C05 | C04 | 179.1° | 180.0° |
| S07 | C06 | C19 | C20 | 178.8° | 179.7° |
| S07 | C06 | C05 | H5 | 0.9° | 0.0° |
| S07 | C06 | C19 | H14 | 1.3° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C13 | C12 | C17 | 1.0° | 0.1° |
| C13 | C14 | C15 | H11 | 178.7° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H12 | 178.9° | 180.0° |
| C13 | C12 | C11 | C17 | 178.6° | 179.9° |
| C13 | C12 | C17 | C16 | 1.3° | 0.1° |
| C13 | C12 | C11 | H8 | 136.7° | 118.8° |
| C13 | C12 | C11 | H9 | 101.2° | 118.7° |
| C12 | C13 | C14 | H10 | 179.7° | 180.0° |
| C13 | C12 | C17 | H13 | 178.6° | 180.0° |
| C11 | C12 | C17 | C16 | 179.8° | 180.0° |
| C12 | C11 | C10 | H6 | 90.1° | 119.0° |
| C12 | C11 | C10 | H7 | 148.5° | 118.9° |
| C12 | C11 | H8 | H9 | 123.0° | 122.5° |
| C11 | C12 | C17 | H13 | 0.2° | 0.2° |
| C15 | C16 | C17 | C12 | 0.3° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 178.7° | 180.0° |
| C15 | C16 | C17 | H13 | 179.7° | 179.9° |
| C12 | C17 | C16 | H13 | 180.0° | 179.9° |
| C17 | C12 | C11 | H8 | 42.0° | 61.4° |
| C17 | C12 | C11 | H9 | 80.1° | 61.2° |
| C12 | C17 | C16 | H12 | 179.7° | 179.9° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C19 | C20 | 0.1° | 0.3° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H4 | 179.7° | 179.9° |
| C05 | C06 | C19 | H14 | 179.8° | 180.0° |
| C19 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C19 | C20 | H14 | 180.0° | 179.6° |
| C06 | C19 | C20 | C03 | 0.3° | 0.6° |
| C19 | C06 | C05 | H5 | 179.8° | 180.0° |
| C06 | C19 | C20 | H15 | 179.7° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C20 | 0.1° | 0.3° |
| C05 | C04 | C03 | C02 | 178.6° | 180.0° |
| C17 | C16 | C15 | H11 | 179.0° | 179.9° |
| C19 | C20 | C03 | C04 | 0.1° | 0.6° |
| C19 | C20 | C03 | H15 | 180.0° | 179.3° |
| C19 | C20 | C03 | C02 | 178.7° | 179.7° |
| C04 | C03 | C20 | C02 | 178.5° | 179.7° |
| C04 | C03 | C02 | H1 | 2.9° | 180.0° |
| C03 | C04 | C05 | H5 | 179.7° | 180.0° |
| C04 | C03 | C20 | H15 | 179.9° | 180.0° |
| C04 | C03 | C02 | O1 | 177.1° | 0.3° |
| C20 | C03 | C02 | H1 | 178.4° | 0.3° |
| C20 | C03 | C04 | H4 | 179.9° | 179.7° |
| C03 | C20 | C19 | H14 | 179.7° | 179.7° |
| C20 | C03 | C02 | O1 | 1.6° | 179.4° |
| C03 | C02 | H1 | O1 | 180.0° | 179.8° |
| C02 | C03 | C04 | H4 | 1.4° | 0.0° |
| C02 | C03 | C20 | H15 | 1.3° | 0.3° |
| H4 | C04 | C05 | H5 | 0.3° | 0.1° |
| H6 | C10 | C11 | H8 | 28.8° | 122.3° |
| H6 | C10 | C11 | H9 | 150.9° | 0.2° |
| H7 | C10 | C11 | H8 | 92.5° | 0.2° |
| H7 | C10 | C11 | H9 | 29.6° | 122.3° |
| H10 | C14 | C15 | H11 | 1.3° | 0.0° |
| H11 | C15 | C16 | H12 | 1.1° | 0.1° |
| H12 | C16 | C17 | H13 | 0.3° | 0.1° |
| H14 | C19 | C20 | H15 | 0.3° | 0.4° |
