USW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N06 | sing | 1.47Å | 1.39Å | |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| O17 | S07 | doub | 1.42Å | 1.49Å | |
| N06 | S07 | sing | 1.66Å | 1.70Å | |
| N06 | C05 | sing | 1.40Å | 1.43Å | |
| C19 | O20 | sing | 1.43Å | 1.43Å | |
| S07 | O08 | doub | 1.42Å | 1.45Å | |
| S07 | C09 | sing | 1.76Å | 1.79Å | |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.46Å | |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.75Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.51Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N06 | C18 | C19 | 110.5° | 107.6° |
| C18 | N06 | S07 | 114.5° | 121.2° |
| C18 | N06 | C05 | 117.0° | 117.7° |
| N06 | C18 | H10 | 109.2° | 109.8° |
| N06 | C18 | H11 | 109.2° | 109.8° |
| C18 | C19 | O20 | 112.6° | 108.8° |
| C19 | C18 | H10 | 109.2° | 109.8° |
| C19 | C18 | H11 | 109.2° | 109.8° |
| C18 | C19 | H12 | 108.7° | 109.6° |
| C18 | C19 | H13 | 108.7° | 109.6° |
| O17 | S07 | N06 | 108.4° | 106.4° |
| O17 | S07 | O08 | 110.2° | 123.1° |
| O17 | S07 | C09 | 110.3° | 106.4° |
| S07 | N06 | C05 | 118.8° | 121.2° |
| N06 | S07 | O08 | 110.4° | 106.4° |
| N06 | S07 | C09 | 107.5° | 107.2° |
| N06 | C05 | C04 | 121.7° | 120.1° |
| N06 | C05 | C21 | 119.4° | 119.8° |
| C19 | O20 | C21 | 114.8° | 117.8° |
| O20 | C19 | H12 | 108.7° | 109.6° |
| O20 | C19 | H13 | 108.7° | 109.6° |
| O08 | S07 | C09 | 110.0° | 106.4° |
| S07 | C09 | C14 | 117.9° | 119.8° |
| S07 | C09 | C10 | 119.6° | 119.8° |
| C04 | C05 | C21 | 118.9° | 120.1° |
| C05 | C04 | C03 | 119.0° | 119.9° |
| C05 | C04 | H2 | 120.5° | 120.0° |
| C05 | C21 | O20 | 120.8° | 120.7° |
| C05 | C21 | C22 | 123.5° | 119.6° |
| O20 | C21 | C22 | 115.6° | 119.7° |
| C04 | C03 | C02 | 120.1° | 120.0° |
| C04 | C03 | H1 | 120.0° | 120.0° |
| C03 | C04 | H2 | 120.5° | 120.1° |
| C21 | C22 | C02 | 117.1° | 120.0° |
| C21 | C22 | H14 | 121.4° | 120.0° |
| C14 | C09 | C10 | 122.5° | 120.4° |
| C09 | C14 | C13 | 119.0° | 120.2° |
| C09 | C14 | H6 | 120.5° | 119.9° |
| C09 | C10 | C11 | 118.5° | 120.2° |
| C09 | C10 | H3 | 120.8° | 119.9° |
| C14 | C13 | C12 | 119.1° | 119.8° |
| C14 | C13 | H5 | 120.5° | 120.1° |
| C13 | C14 | H6 | 120.5° | 119.9° |
| C03 | C02 | C22 | 121.4° | 120.3° |
| C03 | C02 | CL1 | 119.7° | 119.9° |
| C02 | C03 | H1 | 119.9° | 120.0° |
| C22 | C02 | CL1 | 118.9° | 119.9° |
| C02 | C22 | H14 | 121.4° | 120.0° |
| C10 | C11 | C12 | 118.7° | 119.8° |
| C11 | C10 | H3 | 120.7° | 119.9° |
| C10 | C11 | H4 | 120.7° | 120.1° |
| C13 | C12 | C11 | 122.3° | 119.7° |
| C13 | C12 | C15 | 113.9° | 120.1° |
| C12 | C13 | H5 | 120.5° | 120.1° |
| C11 | C12 | C15 | 123.8° | 120.2° |
| C12 | C11 | H4 | 120.7° | 120.1° |
| C12 | C15 | H7 | 120.4° | 120.0° |
| C12 | C15 | O1 | 119.2° | 120.0° |
| H7 | C15 | O1 | 120.4° | 120.0° |
| H10 | C18 | H11 | 109.5° | 109.9° |
| H12 | C19 | H13 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N06 | C18 | C19 | H10 | 120.1° | 119.5° |
| N06 | C18 | C19 | H11 | 120.2° | 119.5° |
| C18 | N06 | S07 | O17 | 32.4° | 19.0° |
| C18 | N06 | S07 | C05 | 145.1° | 180.0° |
| N06 | C18 | C19 | O20 | 57.7° | 58.2° |
| C18 | N06 | S07 | O08 | 153.2° | 151.8° |
| C18 | N06 | S07 | C09 | 86.8° | 94.6° |
| C18 | N06 | C05 | C04 | 158.6° | 166.2° |
| C18 | N06 | C05 | C21 | 20.7° | 13.9° |
| N06 | C18 | H10 | H11 | 119.5° | 120.9° |
| N06 | C18 | C19 | H12 | 178.1° | 61.6° |
| N06 | C18 | C19 | H13 | 62.8° | 178.0° |
| C19 | C18 | N06 | S07 | 98.1° | 138.0° |
| C19 | C18 | N06 | C05 | 47.7° | 42.0° |
| C18 | C19 | O20 | H12 | 120.5° | 119.8° |
| C18 | C19 | O20 | H13 | 120.5° | 119.8° |
| C18 | C19 | O20 | C21 | 38.9° | 49.5° |
| C19 | C18 | H10 | H11 | 119.5° | 120.9° |
| C18 | C19 | H12 | H13 | 118.6° | 120.4° |
| O17 | S07 | N06 | O08 | 120.8° | 132.9° |
| O17 | S07 | N06 | C09 | 119.2° | 113.6° |
| O17 | S07 | N06 | C05 | 177.5° | 161.0° |
| O17 | S07 | O08 | C09 | 121.8° | 123.0° |
| O17 | S07 | C09 | C14 | 35.5° | 23.6° |
| O17 | S07 | C09 | C10 | 145.4° | 156.7° |
| N06 | S07 | O08 | C09 | 118.5° | 114.1° |
| S07 | N06 | C05 | C04 | 57.2° | 13.8° |
| S07 | N06 | C05 | C21 | 123.6° | 166.1° |
| N06 | S07 | C09 | C14 | 82.4° | 90.0° |
| N06 | S07 | C09 | C10 | 96.6° | 89.7° |
| S07 | N06 | C18 | H10 | 141.8° | 102.5° |
| S07 | N06 | C18 | H11 | 22.1° | 18.4° |
| C05 | N06 | S07 | O08 | 61.7° | 28.1° |
| C05 | N06 | S07 | C09 | 58.3° | 85.5° |
| N06 | C05 | C04 | C21 | 179.3° | 179.8° |
| N06 | C05 | C21 | O20 | 0.9° | 0.6° |
| N06 | C05 | C04 | C03 | 180.0° | 179.7° |
| N06 | C05 | C21 | C22 | 179.0° | 179.9° |
| N06 | C05 | C04 | H2 | 0.0° | 0.2° |
| C05 | N06 | C18 | H10 | 72.5° | 77.5° |
| C05 | N06 | C18 | H11 | 167.9° | 161.5° |
| C19 | O20 | C21 | C05 | 11.6° | 20.4° |
| C19 | O20 | C21 | C22 | 170.2° | 160.1° |
| O20 | C19 | C18 | H10 | 62.5° | 61.4° |
| O20 | C19 | C18 | H11 | 177.8° | 177.7° |
| O20 | C19 | H12 | H13 | 118.6° | 120.4° |
| O08 | S07 | C09 | C14 | 157.3° | 156.5° |
| O08 | S07 | C09 | C10 | 23.6° | 23.8° |
| S07 | C09 | C14 | C10 | 179.0° | 179.7° |
| S07 | C09 | C14 | C13 | 179.2° | 179.8° |
| S07 | C09 | C10 | C11 | 179.0° | 179.7° |
| S07 | C09 | C10 | H3 | 1.0° | 0.2° |
| S07 | C09 | C14 | H6 | 0.9° | 0.3° |
| C04 | C05 | C21 | O20 | 178.4° | 179.5° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C04 | C05 | C21 | C22 | 0.3° | 0.1° |
| C05 | C04 | C03 | C02 | 1.1° | 0.0° |
| C05 | C04 | C03 | H1 | 178.9° | 179.9° |
| C05 | C21 | O20 | C22 | 178.2° | 179.5° |
| C21 | C05 | C04 | C03 | 0.8° | 0.1° |
| C05 | C21 | C22 | C02 | 1.0° | 0.5° |
| C21 | C05 | C04 | H2 | 179.2° | 179.9° |
| C05 | C21 | C22 | H14 | 179.0° | 179.9° |
| O20 | C21 | C22 | C02 | 179.1° | 179.9° |
| C21 | O20 | C19 | H12 | 159.4° | 70.3° |
| C21 | O20 | C19 | H13 | 81.6° | 169.3° |
| O20 | C21 | C22 | H14 | 0.8° | 0.7° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C22 | 0.4° | 0.4° |
| C04 | C03 | C02 | CL1 | 180.0° | 179.9° |
| C21 | C22 | C02 | C03 | 0.6° | 0.6° |
| C21 | C22 | C02 | H14 | 180.0° | 179.4° |
| C21 | C22 | C02 | CL1 | 179.0° | 179.7° |
| C09 | C14 | C13 | H6 | 180.0° | 180.0° |
| C14 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C09 | C10 | H3 | 180.0° | 180.0° |
| C09 | C14 | C13 | H5 | 179.5° | 180.0° |
| C10 | C09 | C14 | C13 | 0.1° | 0.0° |
| C09 | C10 | C11 | H3 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C09 | C10 | C11 | H4 | 179.8° | 180.0° |
| C10 | C09 | C14 | H6 | 179.9° | 180.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | C15 | 179.1° | 180.0° |
| C03 | C02 | C22 | CL1 | 179.6° | 179.7° |
| C02 | C03 | C04 | H2 | 178.9° | 179.9° |
| C03 | C02 | C22 | H14 | 179.4° | 179.9° |
| C22 | C02 | C03 | H1 | 179.6° | 179.7° |
| CL1 | C02 | C03 | H1 | 0.0° | 0.0° |
| CL1 | C02 | C22 | H14 | 1.0° | 0.3° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.2° | 180.0° |
| C13 | C12 | C11 | C15 | 179.8° | 180.0° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| C12 | C13 | C14 | H6 | 179.6° | 180.0° |
| C13 | C12 | C15 | H7 | 2.5° | 0.0° |
| C13 | C12 | C15 | O1 | 177.5° | 180.0° |
| C12 | C11 | C10 | H3 | 179.8° | 180.0° |
| C11 | C12 | C13 | H5 | 179.3° | 180.0° |
| C11 | C12 | C15 | H7 | 177.7° | 180.0° |
| C11 | C12 | C15 | O1 | 2.3° | 0.0° |
| C15 | C12 | C11 | H4 | 0.8° | 0.0° |
| C15 | C12 | C13 | H5 | 0.9° | 0.0° |
| C12 | C15 | H7 | O1 | 180.0° | 180.0° |
| H1 | C03 | C04 | H2 | 1.1° | 0.0° |
| H3 | C10 | C11 | H4 | 0.2° | 0.0° |
| H5 | C13 | C14 | H6 | 0.4° | 0.0° |
| H10 | C18 | C19 | H12 | 58.0° | 178.9° |
| H10 | C18 | C19 | H13 | 177.1° | 58.4° |
| H11 | C18 | C19 | H12 | 61.7° | 57.9° |
| H11 | C18 | C19 | H13 | 57.4° | 62.5° |
