TUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S02 | doub | 1.42Å | 1.46Å | |
| C08 | C09 | doub | 1.36Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | N17 | sing | 1.49Å | 1.44Å | |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| S02 | O20 | doub | 1.42Å | 1.45Å | |
| S02 | N13 | sing | 1.66Å | 1.74Å | |
| S02 | C03 | sing | 1.76Å | 1.86Å | |
| C16 | N17 | sing | 1.44Å | 1.44Å | |
| C16 | C15 | sing | 1.52Å | 1.55Å | |
| C19 | N13 | sing | 1.44Å | 1.46Å | |
| C04 | C03 | doub | 1.41Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.46Å | Aromatic |
| N13 | C14 | sing | 1.50Å | 1.45Å | |
| C03 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C05 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.54Å | |
| C12 | N11 | doub | 1.33Å | 1.32Å | Aromatic |
| C10 | N11 | sing | 1.31Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O20 | 105.9° | 123.2° |
| O01 | S02 | N13 | 111.4° | 106.4° |
| O01 | S02 | C03 | 111.6° | 106.4° |
| C09 | C08 | C07 | 119.9° | 121.1° |
| C08 | C09 | C04 | 118.7° | 119.4° |
| C09 | C08 | H6 | 120.1° | 119.5° |
| C08 | C09 | H7 | 120.7° | 120.2° |
| C08 | C07 | C06 | 121.5° | 121.1° |
| C08 | C07 | H5 | 119.3° | 119.5° |
| C07 | C08 | H6 | 120.0° | 119.5° |
| C09 | C04 | C03 | 120.5° | 122.2° |
| C09 | C04 | C05 | 121.3° | 119.6° |
| C04 | C09 | H7 | 120.6° | 120.3° |
| N17 | C18 | C19 | 112.3° | 110.7° |
| C18 | N17 | C16 | 111.4° | 112.0° |
| N17 | C18 | H13 | 108.8° | 109.3° |
| N17 | C18 | H14 | 108.7° | 109.2° |
| C18 | N17 | H17 | 108.9° | 111.0° |
| C18 | C19 | N13 | 112.4° | 116.2° |
| C19 | C18 | H13 | 108.8° | 109.2° |
| C19 | C18 | H14 | 108.8° | 109.2° |
| C18 | C19 | H15 | 108.7° | 108.1° |
| C18 | C19 | H16 | 108.8° | 108.2° |
| C07 | C06 | C05 | 118.8° | 119.5° |
| C07 | C06 | H4 | 120.6° | 120.3° |
| C06 | C07 | H5 | 119.2° | 119.5° |
| O20 | S02 | N13 | 110.4° | 106.4° |
| O20 | S02 | C03 | 111.9° | 106.4° |
| N13 | S02 | C03 | 105.8° | 107.2° |
| S02 | N13 | C19 | 116.5° | 120.6° |
| S02 | N13 | C14 | 115.1° | 120.6° |
| S02 | C03 | C04 | 119.3° | 120.7° |
| S02 | C03 | C12 | 120.7° | 120.6° |
| N17 | C16 | C15 | 114.4° | 105.4° |
| N17 | C16 | H11 | 108.2° | 110.3° |
| N17 | C16 | H12 | 108.2° | 110.3° |
| C16 | N17 | H17 | 109.0° | 111.0° |
| C16 | C15 | C14 | 109.2° | 114.1° |
| C16 | C15 | H2 | 109.5° | 108.5° |
| C16 | C15 | H3 | 109.5° | 108.4° |
| C15 | C16 | H11 | 108.2° | 110.2° |
| C15 | C16 | H12 | 108.3° | 110.3° |
| C19 | N13 | C14 | 128.3° | 118.9° |
| N13 | C19 | H15 | 108.8° | 108.1° |
| N13 | C19 | H16 | 108.8° | 108.1° |
| C03 | C04 | C05 | 118.2° | 118.2° |
| C04 | C03 | C12 | 119.9° | 118.7° |
| C04 | C05 | C06 | 119.7° | 119.3° |
| C04 | C05 | C10 | 118.9° | 118.6° |
| C06 | C05 | C10 | 121.4° | 122.1° |
| C05 | C06 | H4 | 120.6° | 120.2° |
| N13 | C14 | C15 | 109.9° | 107.0° |
| N13 | C14 | H9 | 109.4° | 109.9° |
| N13 | C14 | H10 | 109.4° | 110.1° |
| C03 | C12 | N11 | 120.5° | 121.9° |
| C03 | C12 | H8 | 119.7° | 119.1° |
| C05 | C10 | N11 | 121.3° | 119.9° |
| C05 | C10 | H1 | 119.4° | 120.1° |
| C14 | C15 | H2 | 109.5° | 108.6° |
| C14 | C15 | H3 | 109.5° | 108.6° |
| C15 | C14 | H9 | 109.4° | 110.0° |
| C15 | C14 | H10 | 109.4° | 110.0° |
| C12 | N11 | C10 | 121.1° | 122.7° |
| N11 | C12 | H8 | 119.8° | 119.0° |
| N11 | C10 | H1 | 119.3° | 120.0° |
| H2 | C15 | H3 | 109.5° | 108.4° |
| H9 | C14 | H10 | 109.5° | 109.9° |
| H11 | C16 | H12 | 109.5° | 110.3° |
| H13 | C18 | H14 | 109.4° | 109.2° |
| H15 | C19 | H16 | 109.5° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O20 | N13 | 120.7° | 122.9° |
| O01 | S02 | O20 | C03 | 121.8° | 123.0° |
| O01 | S02 | N13 | C03 | 121.4° | 113.5° |
| O01 | S02 | N13 | C19 | 34.4° | 166.1° |
| O01 | S02 | C03 | C04 | 56.7° | 46.7° |
| O01 | S02 | N13 | C14 | 148.8° | 13.9° |
| O01 | S02 | C03 | C12 | 123.5° | 133.8° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C08 | C09 | C04 | H7 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.0° |
| C08 | C09 | C04 | C03 | 179.6° | 180.0° |
| C08 | C09 | C04 | C05 | 0.4° | 0.0° |
| C09 | C08 | C07 | H5 | 179.3° | 180.0° |
| C07 | C08 | C09 | C04 | 0.7° | 0.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.1° |
| C08 | C07 | C06 | H4 | 179.7° | 180.0° |
| C07 | C08 | C09 | H7 | 179.3° | 180.0° |
| C09 | C04 | C03 | S02 | 0.4° | 0.2° |
| C09 | C04 | C03 | C05 | 180.0° | 180.0° |
| C09 | C04 | C05 | C06 | 0.0° | 0.1° |
| C09 | C04 | C03 | C12 | 179.8° | 179.8° |
| C09 | C04 | C05 | C10 | 180.0° | 180.0° |
| C04 | C09 | C08 | H6 | 179.3° | 179.9° |
| N17 | C18 | C19 | H13 | 120.4° | 120.4° |
| N17 | C18 | C19 | H14 | 120.4° | 120.3° |
| C18 | N17 | C16 | H17 | 120.3° | 124.6° |
| C18 | N17 | C16 | C15 | 105.9° | 98.6° |
| N17 | C18 | C19 | N13 | 39.9° | 41.7° |
| C18 | N17 | C16 | H11 | 14.8° | 20.4° |
| C18 | N17 | C16 | H12 | 133.4° | 142.4° |
| N17 | C18 | H13 | H14 | 118.7° | 119.4° |
| N17 | C18 | C19 | H15 | 80.6° | 80.0° |
| N17 | C18 | C19 | H16 | 160.3° | 163.5° |
| C18 | C19 | N13 | S02 | 111.1° | 90.8° |
| C19 | C18 | N17 | C16 | 68.2° | 38.9° |
| C18 | C19 | N13 | H15 | 120.4° | 121.7° |
| C18 | C19 | N13 | H16 | 120.5° | 121.8° |
| C18 | C19 | N13 | C14 | 72.5° | 89.1° |
| C19 | C18 | H13 | H14 | 118.7° | 119.3° |
| C18 | C19 | H15 | H16 | 118.7° | 116.8° |
| C19 | C18 | N17 | H17 | 171.5° | 85.7° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 179.9° | 180.0° |
| C06 | C07 | C08 | H6 | 179.3° | 180.0° |
| O20 | S02 | N13 | C03 | 121.3° | 113.6° |
| O20 | S02 | N13 | C19 | 151.7° | 33.1° |
| O20 | S02 | C03 | C04 | 61.8° | 179.7° |
| O20 | S02 | N13 | C14 | 31.4° | 146.8° |
| O20 | S02 | C03 | C12 | 118.0° | 0.8° |
| S02 | N13 | C19 | C14 | 176.4° | 179.9° |
| N13 | S02 | C03 | C04 | 177.9° | 66.8° |
| N13 | S02 | C03 | C12 | 2.3° | 112.7° |
| S02 | N13 | C14 | C15 | 96.9° | 111.4° |
| S02 | N13 | C14 | H9 | 143.0° | 8.0° |
| S02 | N13 | C14 | H10 | 23.2° | 129.1° |
| S02 | N13 | C19 | H15 | 128.5° | 147.5° |
| S02 | N13 | C19 | H16 | 9.3° | 30.9° |
| C03 | S02 | N13 | C19 | 87.0° | 80.4° |
| S02 | C03 | C04 | C12 | 179.8° | 179.6° |
| S02 | C03 | C04 | C05 | 179.6° | 179.7° |
| C03 | S02 | N13 | C14 | 89.8° | 99.6° |
| S02 | C03 | C12 | N11 | 179.7° | 180.0° |
| S02 | C03 | C12 | H8 | 0.3° | 0.4° |
| N17 | C16 | C15 | H11 | 120.7° | 119.0° |
| N17 | C16 | C15 | H12 | 120.7° | 119.0° |
| N17 | C16 | C15 | C14 | 57.2° | 90.4° |
| N17 | C16 | C15 | H2 | 177.1° | 148.4° |
| N17 | C16 | C15 | H3 | 62.8° | 30.8° |
| N17 | C16 | H11 | H12 | 117.7° | 122.0° |
| C16 | N17 | C18 | H13 | 171.3° | 159.3° |
| C16 | N17 | C18 | H14 | 52.2° | 81.3° |
| C16 | C15 | C14 | N13 | 21.1° | 58.1° |
| C16 | C15 | C14 | H2 | 119.9° | 121.2° |
| C16 | C15 | C14 | H3 | 120.0° | 121.1° |
| C16 | C15 | H2 | H3 | 120.1° | 117.6° |
| C16 | C15 | C14 | H9 | 98.9° | 177.5° |
| C16 | C15 | C14 | H10 | 141.2° | 61.4° |
| C15 | C16 | H11 | H12 | 117.8° | 122.0° |
| C15 | C16 | N17 | H17 | 133.8° | 26.0° |
| C19 | N13 | C14 | C15 | 86.7° | 68.5° |
| C19 | N13 | C14 | H9 | 33.4° | 172.1° |
| C19 | N13 | C14 | H10 | 153.2° | 50.9° |
| N13 | C19 | C18 | H13 | 160.3° | 78.7° |
| N13 | C19 | C18 | H14 | 80.6° | 162.0° |
| N13 | C19 | H15 | H16 | 118.7° | 116.7° |
| C03 | C04 | C05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C05 | C10 | 0.0° | 0.0° |
| C04 | C03 | C12 | N11 | 0.1° | 0.4° |
| C03 | C04 | C09 | H7 | 0.4° | 0.0° |
| C04 | C03 | C12 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | C10 | 180.0° | 179.9° |
| C05 | C04 | C03 | C12 | 0.2° | 0.2° |
| C04 | C05 | C10 | N11 | 0.4° | 0.0° |
| C04 | C05 | C10 | H1 | 179.6° | 179.7° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | C04 | C09 | H7 | 179.6° | 180.0° |
| C06 | C05 | C10 | N11 | 179.6° | 180.0° |
| C06 | C05 | C10 | H1 | 0.4° | 0.3° |
| C05 | C06 | C07 | H5 | 179.7° | 180.0° |
| N13 | C14 | C15 | H9 | 120.0° | 119.4° |
| N13 | C14 | C15 | H10 | 120.1° | 119.5° |
| N13 | C14 | C15 | H2 | 98.8° | 179.3° |
| N13 | C14 | C15 | H3 | 141.1° | 63.0° |
| N13 | C14 | H9 | H10 | 119.8° | 121.3° |
| C14 | N13 | C19 | H15 | 47.9° | 32.6° |
| C14 | N13 | C19 | H16 | 167.0° | 149.1° |
| C03 | C12 | N11 | H8 | 180.0° | 179.6° |
| C03 | C12 | N11 | C10 | 0.3° | 0.4° |
| C05 | C10 | N11 | C12 | 0.5° | 0.2° |
| C05 | C10 | N11 | H1 | 180.0° | 179.7° |
| C10 | C05 | C06 | H4 | 0.1° | 0.1° |
| C14 | C15 | H2 | H3 | 120.1° | 117.8° |
| C15 | C14 | H9 | H10 | 119.8° | 121.2° |
| C14 | C15 | C16 | H11 | 63.5° | 28.6° |
| C14 | C15 | C16 | H12 | 177.9° | 150.6° |
| C12 | N11 | C10 | H1 | 179.5° | 179.9° |
| C10 | N11 | C12 | H8 | 179.7° | 180.0° |
| H2 | C15 | C14 | H9 | 141.1° | 61.3° |
| H2 | C15 | C14 | H10 | 21.2° | 59.8° |
| H2 | C15 | C16 | H11 | 56.4° | 92.6° |
| H2 | C15 | C16 | H12 | 62.1° | 29.4° |
| H3 | C15 | C14 | H9 | 21.0° | 56.4° |
| H3 | C15 | C14 | H10 | 98.9° | 177.5° |
| H3 | C15 | C16 | H11 | 176.5° | 149.8° |
| H3 | C15 | C16 | H12 | 58.0° | 88.2° |
| H4 | C06 | C07 | H5 | 0.3° | 0.1° |
| H5 | C07 | C08 | H6 | 0.7° | 0.0° |
| H6 | C08 | C09 | H7 | 0.7° | 0.0° |
| H11 | C16 | N17 | H17 | 105.4° | 145.0° |
| H12 | C16 | N17 | H17 | 13.1° | 93.0° |
| H13 | C18 | C19 | H15 | 39.9° | 159.7° |
| H13 | C18 | C19 | H16 | 79.2° | 43.1° |
| H13 | C18 | N17 | H17 | 51.0° | 34.6° |
| H14 | C18 | C19 | H15 | 159.0° | 40.4° |
| H14 | C18 | C19 | H16 | 39.9° | 76.2° |
| H14 | C18 | N17 | H17 | 68.1° | 154.0° |
