WTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S02 | doub | 1.42Å | 1.47Å | |
| O26 | S02 | doub | 1.42Å | 1.48Å | |
| N09 | C06 | sing | 1.40Å | 1.46Å | |
| N09 | C10 | sing | 1.35Å | 1.49Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | S02 | sing | 1.76Å | 1.80Å | |
| S02 | N21 | sing | 1.66Å | 1.73Å | |
| O20 | C10 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| N21 | C25 | sing | 1.47Å | 1.34Å | |
| N21 | C22 | sing | 1.47Å | 1.62Å | |
| C25 | C24 | sing | 1.54Å | 1.58Å | |
| C22 | C23 | sing | 1.55Å | 1.36Å | |
| C24 | C23 | sing | 1.55Å | 1.55Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| N09 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O26 | 101.7° | 123.2° |
| O01 | S02 | C03 | 110.4° | 106.4° |
| O01 | S02 | N21 | 110.1° | 106.4° |
| O26 | S02 | C03 | 105.7° | 106.4° |
| O26 | S02 | N21 | 111.7° | 106.4° |
| C06 | N09 | C10 | 127.0° | 120.0° |
| N09 | C06 | C05 | 121.7° | 120.1° |
| N09 | C06 | C07 | 119.5° | 120.1° |
| C06 | N09 | H18 | 116.5° | 120.0° |
| N09 | C10 | O20 | 117.1° | 120.0° |
| N09 | C10 | C11 | 124.4° | 120.0° |
| C10 | N09 | H18 | 116.5° | 120.0° |
| C05 | C06 | C07 | 118.7° | 119.8° |
| C06 | C05 | C04 | 120.9° | 120.0° |
| C06 | C05 | H4 | 119.6° | 120.0° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C06 | C07 | H5 | 119.7° | 120.0° |
| C05 | C04 | C03 | 119.9° | 120.1° |
| C05 | C04 | H3 | 120.1° | 120.0° |
| C04 | C05 | H4 | 119.5° | 120.0° |
| C07 | C08 | C03 | 119.4° | 120.1° |
| C08 | C07 | H5 | 119.7° | 120.1° |
| C07 | C08 | H6 | 120.3° | 119.9° |
| C04 | C03 | C08 | 120.5° | 120.2° |
| C04 | C03 | S02 | 116.8° | 119.9° |
| C03 | C04 | H3 | 120.1° | 120.0° |
| C08 | C03 | S02 | 122.6° | 119.9° |
| C03 | C08 | H6 | 120.3° | 120.0° |
| C03 | S02 | N21 | 116.1° | 107.2° |
| S02 | N21 | C25 | 125.4° | 125.6° |
| S02 | N21 | C22 | 127.5° | 125.6° |
| O20 | C10 | C11 | 118.4° | 120.0° |
| C10 | C11 | C12 | 113.0° | 109.5° |
| C10 | C11 | H1 | 108.6° | 109.5° |
| C10 | C11 | H2 | 108.6° | 109.5° |
| C12 | C11 | H1 | 108.6° | 109.4° |
| C12 | C11 | H2 | 108.6° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C25 | N21 | C22 | 107.1° | 108.7° |
| N21 | C25 | C24 | 107.2° | 107.3° |
| N21 | C25 | H16 | 110.0° | 109.9° |
| N21 | C25 | H17 | 110.0° | 110.1° |
| N21 | C22 | C23 | 109.0° | 104.8° |
| N21 | C22 | H10 | 109.6° | 110.4° |
| N21 | C22 | H11 | 109.6° | 110.5° |
| C25 | C24 | C23 | 106.0° | 103.0° |
| C25 | C24 | H14 | 110.3° | 110.7° |
| C25 | C24 | H15 | 110.3° | 110.9° |
| C24 | C25 | H16 | 110.0° | 109.9° |
| C24 | C25 | H17 | 110.0° | 109.8° |
| C22 | C23 | C24 | 106.9° | 101.6° |
| C23 | C22 | H10 | 109.6° | 110.3° |
| C23 | C22 | H11 | 109.6° | 110.4° |
| C22 | C23 | H12 | 110.1° | 111.0° |
| C22 | C23 | H13 | 110.1° | 111.0° |
| C24 | C23 | H12 | 110.1° | 111.1° |
| C24 | C23 | H13 | 110.1° | 111.0° |
| C23 | C24 | H14 | 110.3° | 110.7° |
| C23 | C24 | H15 | 110.3° | 110.7° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.4° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H10 | C22 | H11 | 109.5° | 110.3° |
| H12 | C23 | H13 | 109.5° | 110.9° |
| H14 | C24 | H15 | 109.5° | 110.7° |
| H16 | C25 | H17 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O26 | C03 | 115.4° | 122.9° |
| O01 | S02 | O26 | N21 | 117.5° | 123.0° |
| O01 | S02 | C03 | C04 | 135.9° | 156.5° |
| O01 | S02 | C03 | C08 | 42.2° | 23.3° |
| O01 | S02 | C03 | N21 | 126.3° | 113.6° |
| O01 | S02 | N21 | C25 | 20.8° | 23.5° |
| O01 | S02 | N21 | C22 | 160.8° | 156.5° |
| O26 | S02 | C03 | C04 | 26.6° | 23.6° |
| O26 | S02 | C03 | C08 | 151.5° | 156.2° |
| O26 | S02 | C03 | N21 | 124.4° | 113.5° |
| O26 | S02 | N21 | C25 | 91.4° | 156.5° |
| O26 | S02 | N21 | C22 | 87.0° | 23.6° |
| C06 | N09 | C10 | H18 | 180.0° | 179.9° |
| N09 | C06 | C05 | C07 | 178.5° | 180.0° |
| N09 | C06 | C05 | C04 | 179.3° | 180.0° |
| N09 | C06 | C07 | C08 | 178.9° | 179.7° |
| C06 | N09 | C10 | O20 | 180.0° | 4.3° |
| C06 | N09 | C10 | C11 | 0.3° | 175.4° |
| N09 | C06 | C05 | H4 | 0.7° | 0.1° |
| N09 | C06 | C07 | H5 | 1.2° | 0.0° |
| C10 | N09 | C06 | C05 | 35.2° | 35.0° |
| C10 | N09 | C06 | C07 | 146.3° | 145.0° |
| N09 | C10 | O20 | C11 | 179.8° | 179.7° |
| N09 | C10 | C11 | C12 | 154.8° | 180.0° |
| N09 | C10 | C11 | H1 | 34.3° | 60.0° |
| N09 | C10 | C11 | H2 | 84.6° | 60.1° |
| C06 | C05 | C04 | H4 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 0.4° | 0.2° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C06 | C05 | C04 | H3 | 179.7° | 180.0° |
| C05 | C06 | C07 | H5 | 179.7° | 179.9° |
| C05 | C06 | N09 | H18 | 144.8° | 144.9° |
| C07 | C06 | C05 | C04 | 0.8° | 0.1° |
| C06 | C07 | C08 | H5 | 180.0° | 179.7° |
| C06 | C07 | C08 | C03 | 0.6° | 0.5° |
| C07 | C06 | C05 | H4 | 179.2° | 179.9° |
| C06 | C07 | C08 | H6 | 179.4° | 180.0° |
| C07 | C06 | N09 | H18 | 33.6° | 35.1° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | C08 | 0.7° | 0.2° |
| C05 | C04 | C03 | S02 | 178.9° | 180.0° |
| C07 | C08 | C03 | C04 | 1.2° | 0.5° |
| C07 | C08 | C03 | H6 | 180.0° | 179.5° |
| C07 | C08 | C03 | S02 | 179.2° | 179.7° |
| C04 | C03 | C08 | S02 | 178.0° | 179.8° |
| C04 | C03 | S02 | N21 | 97.8° | 90.0° |
| C03 | C04 | C05 | H4 | 179.7° | 179.9° |
| C04 | C03 | C08 | H6 | 178.8° | 180.0° |
| C08 | C03 | S02 | N21 | 84.1° | 90.3° |
| C08 | C03 | C04 | H3 | 179.3° | 179.7° |
| C03 | C08 | C07 | H5 | 179.4° | 179.8° |
| C03 | S02 | N21 | C25 | 147.3° | 90.0° |
| C03 | S02 | N21 | C22 | 34.3° | 90.0° |
| S02 | C03 | C04 | H3 | 1.1° | 0.1° |
| S02 | C03 | C08 | H6 | 0.8° | 0.2° |
| S02 | N21 | C25 | C22 | 178.7° | 180.0° |
| S02 | N21 | C25 | C24 | 159.9° | 179.0° |
| S02 | N21 | C22 | C23 | 159.5° | 155.9° |
| S02 | N21 | C22 | H10 | 80.6° | 85.3° |
| S02 | N21 | C22 | H11 | 39.5° | 37.0° |
| S02 | N21 | C25 | H16 | 40.3° | 59.6° |
| S02 | N21 | C25 | H17 | 80.4° | 61.6° |
| O20 | C10 | C11 | C12 | 25.4° | 0.3° |
| O20 | C10 | C11 | H1 | 146.0° | 119.7° |
| O20 | C10 | C11 | H2 | 95.1° | 120.3° |
| O20 | C10 | N09 | H18 | 0.1° | 175.7° |
| C10 | C11 | C12 | H1 | 120.5° | 120.0° |
| C10 | C11 | C12 | H2 | 120.5° | 120.0° |
| C10 | C11 | H1 | H2 | 118.4° | 120.1° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 60.0° | 60.0° |
| C10 | C11 | C12 | H9 | 60.0° | 60.0° |
| C11 | C10 | N09 | H18 | 179.7° | 4.7° |
| C12 | C11 | H1 | H2 | 118.4° | 120.0° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.1° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| N21 | C25 | C24 | H16 | 119.6° | 119.4° |
| N21 | C25 | C24 | H17 | 119.6° | 119.6° |
| C25 | N21 | C22 | C23 | 19.2° | 24.1° |
| N21 | C25 | C24 | C23 | 13.6° | 22.2° |
| C25 | N21 | C22 | H10 | 100.8° | 94.7° |
| C25 | N21 | C22 | H11 | 139.1° | 143.0° |
| N21 | C25 | C24 | H14 | 105.9° | 140.5° |
| N21 | C25 | C24 | H15 | 133.0° | 96.2° |
| N21 | C25 | H16 | H17 | 121.0° | 121.2° |
| C22 | N21 | C25 | C24 | 18.7° | 1.0° |
| N21 | C22 | C23 | H10 | 119.9° | 118.8° |
| N21 | C22 | C23 | H11 | 119.9° | 119.0° |
| N21 | C22 | C23 | C24 | 9.6° | 37.0° |
| N21 | C22 | H10 | H11 | 120.2° | 122.4° |
| N21 | C22 | C23 | H12 | 129.2° | 81.1° |
| N21 | C22 | C23 | H13 | 110.0° | 155.1° |
| C22 | N21 | C25 | H16 | 138.4° | 120.4° |
| C22 | N21 | C25 | H17 | 100.9° | 118.4° |
| C25 | C24 | C23 | C22 | 1.1° | 35.5° |
| C25 | C24 | C23 | H14 | 119.5° | 118.3° |
| C25 | C24 | C23 | H15 | 119.5° | 118.6° |
| C25 | C24 | C23 | H12 | 118.5° | 82.5° |
| C25 | C24 | C23 | H13 | 120.7° | 153.6° |
| C25 | C24 | H14 | H15 | 121.6° | 123.4° |
| C24 | C25 | H16 | H17 | 121.1° | 121.0° |
| C22 | C23 | C24 | H12 | 119.6° | 118.0° |
| C22 | C23 | C24 | H13 | 119.6° | 118.1° |
| C23 | C22 | H10 | H11 | 120.2° | 122.2° |
| C22 | C23 | H12 | H13 | 121.2° | 123.8° |
| C22 | C23 | C24 | H14 | 118.4° | 153.9° |
| C22 | C23 | C24 | H15 | 120.6° | 83.1° |
| C24 | C23 | C22 | H10 | 110.3° | 81.8° |
| C24 | C23 | C22 | H11 | 129.6° | 156.0° |
| C24 | C23 | H12 | H13 | 121.2° | 124.0° |
| C23 | C24 | H14 | H15 | 121.6° | 123.1° |
| C23 | C24 | C25 | H16 | 133.2° | 97.2° |
| C23 | C24 | C25 | H17 | 106.1° | 141.8° |
| H1 | C11 | C12 | H7 | 59.5° | 60.1° |
| H1 | C11 | C12 | H8 | 179.4° | 180.0° |
| H1 | C11 | C12 | H9 | 60.6° | 60.0° |
| H2 | C11 | C12 | H7 | 59.5° | 59.9° |
| H2 | C11 | C12 | H8 | 60.5° | 60.0° |
| H2 | C11 | C12 | H9 | 179.5° | 180.0° |
| H3 | C04 | C05 | H4 | 0.3° | 0.2° |
| H5 | C07 | C08 | H6 | 0.6° | 0.3° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | C23 | H12 | 9.3° | 160.1° |
| H10 | C22 | C23 | H13 | 130.1° | 36.3° |
| H11 | C22 | C23 | H12 | 110.8° | 37.9° |
| H11 | C22 | C23 | H13 | 10.0° | 85.9° |
| H12 | C23 | C24 | H14 | 122.0° | 35.8° |
| H12 | C23 | C24 | H15 | 1.0° | 158.9° |
| H13 | C23 | C24 | H14 | 1.2° | 88.1° |
| H13 | C23 | C24 | H15 | 119.8° | 35.0° |
| H14 | C24 | C25 | H16 | 13.8° | 21.1° |
| H14 | C24 | C25 | H17 | 134.5° | 99.9° |
| H15 | C24 | C25 | H16 | 107.3° | 144.3° |
| H15 | C24 | C25 | H17 | 13.4° | 23.4° |
