UT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C17 | sing | 1.43Å | 1.41Å | |
| O04 | C18 | sing | 1.36Å | 1.39Å | |
| C10 | S01 | sing | 1.70Å | 1.67Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.47Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| S01 | C09 | sing | 1.76Å | 1.62Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.52Å | |
| C11 | C08 | sing | 1.40Å | 1.52Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O03 | sing | 1.43Å | 1.40Å | |
| C09 | C08 | doub | 1.38Å | 1.45Å | Aromatic |
| C09 | C01 | sing | 1.47Å | 1.45Å | |
| O01 | C01 | doub | 1.22Å | 1.18Å | |
| C15 | O03 | sing | 1.36Å | 1.41Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | O02 | sing | 1.36Å | 1.48Å | |
| C01 | C02 | sing | 1.41Å | 1.41Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| O02 | C03 | sing | 1.34Å | 1.45Å | |
| C02 | C03 | doub | 1.36Å | 1.52Å | |
| C03 | N01 | sing | 1.37Å | 1.46Å | |
| N01 | C04 | sing | 1.47Å | 1.47Å | |
| N01 | C07 | sing | 1.47Å | 1.50Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C07 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | N02 | sing | 1.47Å | 1.41Å | |
| C06 | N02 | sing | 1.47Å | 1.40Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N02 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O04 | C18 | 114.7° | 116.7° |
| O04 | C17 | C16 | 111.2° | 108.2° |
| O04 | C17 | H17 | 109.0° | 109.7° |
| O04 | C17 | H18 | 109.0° | 109.8° |
| O04 | C18 | C19 | 117.5° | 119.3° |
| O04 | C18 | C15 | 122.6° | 120.8° |
| S01 | C10 | C11 | 107.5° | 111.2° |
| C10 | S01 | C09 | 101.9° | 91.9° |
| S01 | C10 | H12 | 126.2° | 124.3° |
| C10 | C11 | C12 | 128.2° | 122.4° |
| C10 | C11 | C08 | 110.4° | 115.3° |
| C11 | C10 | H12 | 126.3° | 124.5° |
| C17 | C16 | O03 | 113.3° | 108.2° |
| C17 | C16 | H15 | 108.5° | 109.7° |
| C17 | C16 | H16 | 108.5° | 109.7° |
| C16 | C17 | H17 | 109.1° | 109.7° |
| C16 | C17 | H18 | 109.1° | 109.7° |
| S01 | C09 | C08 | 109.2° | 109.7° |
| S01 | C09 | C01 | 130.4° | 131.2° |
| C18 | C19 | C12 | 118.3° | 120.0° |
| C19 | C18 | C15 | 119.9° | 119.9° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C19 | C12 | C11 | 119.8° | 120.1° |
| C19 | C12 | C13 | 121.7° | 119.9° |
| C12 | C19 | H19 | 120.9° | 120.0° |
| C18 | C15 | O03 | 121.5° | 120.7° |
| C18 | C15 | C14 | 122.0° | 120.0° |
| C12 | C11 | C08 | 121.4° | 122.4° |
| C11 | C12 | C13 | 118.5° | 120.1° |
| C11 | C08 | C09 | 111.1° | 111.9° |
| C11 | C08 | O02 | 127.9° | 129.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.1° |
| C16 | O03 | C15 | 114.5° | 116.8° |
| O03 | C16 | H15 | 108.5° | 109.7° |
| O03 | C16 | H16 | 108.5° | 109.7° |
| C08 | C09 | C01 | 120.4° | 119.1° |
| C09 | C08 | O02 | 121.0° | 119.1° |
| C09 | C01 | O01 | 117.9° | 121.1° |
| C09 | C01 | C02 | 120.1° | 117.9° |
| O01 | C01 | C02 | 121.9° | 121.0° |
| O03 | C15 | C14 | 116.5° | 119.3° |
| C15 | C14 | C13 | 117.9° | 120.2° |
| C15 | C14 | H14 | 121.1° | 119.9° |
| C08 | O02 | C03 | 115.2° | 122.8° |
| C01 | C02 | C03 | 117.5° | 119.0° |
| C01 | C02 | H1 | 121.2° | 120.5° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 121.1° | 119.9° |
| O02 | C03 | C02 | 119.5° | 122.2° |
| O02 | C03 | N01 | 114.0° | 118.9° |
| C02 | C03 | N01 | 120.1° | 118.9° |
| C03 | C02 | H1 | 121.3° | 120.5° |
| C03 | N01 | C04 | 120.6° | 120.9° |
| C03 | N01 | C07 | 123.4° | 120.9° |
| C04 | N01 | C07 | 116.0° | 118.2° |
| N01 | C04 | C05 | 115.6° | 108.6° |
| N01 | C04 | H4 | 107.9° | 109.6° |
| N01 | C04 | H5 | 107.9° | 109.8° |
| N01 | C07 | C06 | 112.2° | 108.5° |
| N01 | C07 | H10 | 108.7° | 109.7° |
| N01 | C07 | H11 | 108.8° | 109.8° |
| C04 | C05 | N02 | 112.1° | 109.3° |
| C05 | C04 | H4 | 107.9° | 109.6° |
| C05 | C04 | H5 | 107.9° | 109.7° |
| C04 | C05 | H6 | 108.8° | 109.5° |
| C04 | C05 | H7 | 108.8° | 109.5° |
| C07 | C06 | N02 | 111.7° | 109.4° |
| C07 | C06 | H8 | 108.9° | 109.5° |
| C07 | C06 | H9 | 108.9° | 109.5° |
| C06 | C07 | H10 | 108.8° | 109.6° |
| C06 | C07 | H11 | 108.8° | 109.6° |
| C05 | N02 | C06 | 109.2° | 111.3° |
| N02 | C05 | H6 | 108.8° | 109.5° |
| N02 | C05 | H7 | 108.8° | 109.5° |
| C05 | N02 | H21 | 109.5° | 111.0° |
| N02 | C06 | H8 | 108.9° | 109.5° |
| N02 | C06 | H9 | 108.9° | 109.5° |
| C06 | N02 | H21 | 109.6° | 111.0° |
| H4 | C04 | H5 | 109.5° | 109.6° |
| H6 | C05 | H7 | 109.5° | 109.6° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.7° |
| H15 | C16 | H16 | 109.5° | 109.7° |
| H17 | C17 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C17 | C16 | H17 | 120.3° | 119.7° |
| O04 | C17 | C16 | H18 | 120.2° | 119.7° |
| C17 | O04 | C18 | C19 | 162.9° | 163.1° |
| C17 | O04 | C18 | C15 | 17.3° | 17.3° |
| O04 | C17 | C16 | O03 | 55.2° | 59.8° |
| O04 | C17 | C16 | H15 | 65.4° | 59.9° |
| O04 | C17 | C16 | H16 | 175.8° | 179.5° |
| O04 | C17 | H17 | H18 | 119.1° | 120.7° |
| C18 | O04 | C17 | C16 | 42.7° | 46.3° |
| O04 | C18 | C19 | C15 | 179.8° | 179.5° |
| O04 | C18 | C19 | C12 | 179.8° | 180.0° |
| O04 | C18 | C15 | O03 | 0.1° | 0.4° |
| O04 | C18 | C15 | C14 | 179.9° | 179.7° |
| C18 | O04 | C17 | H17 | 163.0° | 73.4° |
| C18 | O04 | C17 | H18 | 77.6° | 166.0° |
| O04 | C18 | C19 | H19 | 0.2° | 0.6° |
| S01 | C10 | C11 | H12 | 180.0° | 179.9° |
| S01 | C10 | C11 | C12 | 179.2° | 180.0° |
| S01 | C10 | C11 | C08 | 0.1° | 0.1° |
| C10 | S01 | C09 | C08 | 0.7° | 0.0° |
| C10 | S01 | C09 | C01 | 178.8° | 180.0° |
| C11 | C10 | S01 | C09 | 0.4° | 0.1° |
| C10 | C11 | C12 | C19 | 42.1° | 50.3° |
| C10 | C11 | C12 | C08 | 179.0° | 179.9° |
| C10 | C11 | C12 | C13 | 138.1° | 130.0° |
| C10 | C11 | C08 | C09 | 0.5° | 0.1° |
| C10 | C11 | C08 | O02 | 179.7° | 179.9° |
| C17 | C16 | O03 | H15 | 120.6° | 119.7° |
| C17 | C16 | O03 | H16 | 120.6° | 119.7° |
| C17 | C16 | O03 | C15 | 38.4° | 46.2° |
| C17 | C16 | H15 | H16 | 118.2° | 120.6° |
| C16 | C17 | H17 | H18 | 119.2° | 120.6° |
| S01 | C09 | C08 | C11 | 0.8° | 0.0° |
| S01 | C09 | C08 | C01 | 178.3° | 180.0° |
| S01 | C09 | C01 | O01 | 0.1° | 0.3° |
| S01 | C09 | C08 | O02 | 179.5° | 180.0° |
| S01 | C09 | C01 | C02 | 177.8° | 180.0° |
| C09 | S01 | C10 | H12 | 179.6° | 180.0° |
| C18 | C19 | C12 | H19 | 180.0° | 179.4° |
| C18 | C19 | C12 | C11 | 179.6° | 179.7° |
| C18 | C19 | C12 | C13 | 0.6° | 0.6° |
| C19 | C18 | C15 | O03 | 179.8° | 180.0° |
| C19 | C18 | C15 | C14 | 0.1° | 0.1° |
| C12 | C19 | C18 | C15 | 0.5° | 0.5° |
| C19 | C12 | C11 | C13 | 179.8° | 179.7° |
| C19 | C12 | C11 | C08 | 138.9° | 129.7° |
| C19 | C12 | C13 | C14 | 0.3° | 0.3° |
| C19 | C12 | C13 | H13 | 179.7° | 179.7° |
| C18 | C15 | O03 | C16 | 12.0° | 17.3° |
| C18 | C15 | O03 | C14 | 179.9° | 179.9° |
| C18 | C15 | C14 | C13 | 0.1° | 0.1° |
| C18 | C15 | C14 | H14 | 179.9° | 179.9° |
| C15 | C18 | C19 | H19 | 179.5° | 179.9° |
| C12 | C11 | C08 | C09 | 179.7° | 180.0° |
| C12 | C11 | C08 | O02 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | C11 | C10 | H12 | 0.9° | 0.0° |
| C11 | C12 | C13 | H13 | 0.1° | 0.0° |
| C11 | C12 | C19 | H19 | 0.4° | 0.3° |
| C08 | C11 | C12 | C13 | 40.9° | 50.0° |
| C11 | C08 | C09 | O02 | 179.7° | 180.0° |
| C11 | C08 | C09 | C01 | 179.1° | 180.0° |
| C11 | C08 | O02 | C03 | 164.9° | 180.0° |
| C08 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C19 | H19 | 179.4° | 180.0° |
| C16 | O03 | C15 | C14 | 167.9° | 162.8° |
| O03 | C16 | H15 | H16 | 118.3° | 120.6° |
| O03 | C16 | C17 | H17 | 175.4° | 59.9° |
| O03 | C16 | C17 | H18 | 65.1° | 179.5° |
| C08 | C09 | C01 | O01 | 177.8° | 179.7° |
| C08 | C09 | C01 | C02 | 0.1° | 0.0° |
| C09 | C08 | O02 | C03 | 15.4° | 0.0° |
| C09 | C01 | O01 | C02 | 177.7° | 179.7° |
| C01 | C09 | C08 | O02 | 1.1° | 0.0° |
| C09 | C01 | C02 | C03 | 12.6° | 0.0° |
| C09 | C01 | C02 | H1 | 167.4° | 180.0° |
| O01 | C01 | C02 | C03 | 165.0° | 179.7° |
| O01 | C01 | C02 | H1 | 15.0° | 0.3° |
| O03 | C15 | C14 | C13 | 179.9° | 179.8° |
| O03 | C15 | C14 | H14 | 0.1° | 0.1° |
| C15 | O03 | C16 | H15 | 82.2° | 73.5° |
| C15 | O03 | C16 | H16 | 158.9° | 165.9° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C08 | O02 | C03 | C02 | 28.5° | 0.0° |
| C08 | O02 | C03 | N01 | 179.6° | 180.0° |
| C01 | C02 | C03 | O02 | 28.0° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | N01 | 178.2° | 180.0° |
| O02 | C03 | C02 | N01 | 150.2° | 180.0° |
| O02 | C03 | N01 | C04 | 8.5° | 31.8° |
| O02 | C03 | N01 | C07 | 171.7° | 148.1° |
| O02 | C03 | C02 | H1 | 152.0° | 180.0° |
| C02 | C03 | N01 | C04 | 160.3° | 148.2° |
| C02 | C03 | N01 | C07 | 20.0° | 31.9° |
| C03 | N01 | C04 | C07 | 179.8° | 179.9° |
| C03 | N01 | C04 | C05 | 152.1° | 128.8° |
| C03 | N01 | C07 | C06 | 147.8° | 128.8° |
| N01 | C03 | C02 | H1 | 1.8° | 0.0° |
| C03 | N01 | C04 | H4 | 87.0° | 111.5° |
| C03 | N01 | C04 | H5 | 31.2° | 8.9° |
| C03 | N01 | C07 | H10 | 27.4° | 9.1° |
| C03 | N01 | C07 | H11 | 91.8° | 111.5° |
| N01 | C04 | C05 | H4 | 120.9° | 119.7° |
| N01 | C04 | C05 | H5 | 120.9° | 119.9° |
| C04 | N01 | C07 | C06 | 31.9° | 51.1° |
| N01 | C04 | C05 | N02 | 41.9° | 53.8° |
| N01 | C04 | H4 | H5 | 117.2° | 120.5° |
| N01 | C04 | C05 | H6 | 162.3° | 66.2° |
| N01 | C04 | C05 | H7 | 78.5° | 173.7° |
| C04 | N01 | C07 | H10 | 152.3° | 170.8° |
| C04 | N01 | C07 | H11 | 88.5° | 68.6° |
| C07 | N01 | C04 | C05 | 27.7° | 51.2° |
| N01 | C07 | C06 | H10 | 120.4° | 119.7° |
| N01 | C07 | C06 | H11 | 120.4° | 119.9° |
| N01 | C07 | C06 | N02 | 52.0° | 53.8° |
| C07 | N01 | C04 | H4 | 93.2° | 68.6° |
| C07 | N01 | C04 | H5 | 148.6° | 171.0° |
| N01 | C07 | C06 | H8 | 68.3° | 173.8° |
| N01 | C07 | C06 | H9 | 172.3° | 66.2° |
| N01 | C07 | H10 | H11 | 118.7° | 120.6° |
| C04 | C05 | N02 | H6 | 120.4° | 119.9° |
| C04 | C05 | N02 | H7 | 120.4° | 120.0° |
| C04 | C05 | N02 | C06 | 61.6° | 63.1° |
| C05 | C04 | H4 | H5 | 117.2° | 120.4° |
| C04 | C05 | H6 | H7 | 118.8° | 120.1° |
| C04 | C05 | N02 | H21 | 58.4° | 172.7° |
| C07 | C06 | N02 | C05 | 67.7° | 63.1° |
| C07 | C06 | N02 | H8 | 120.3° | 120.0° |
| C07 | C06 | N02 | H9 | 120.3° | 120.0° |
| C07 | C06 | H8 | H9 | 119.0° | 120.0° |
| C06 | C07 | H10 | H11 | 118.7° | 120.3° |
| C07 | C06 | N02 | H21 | 52.2° | 172.7° |
| C05 | N02 | C06 | H21 | 120.0° | 124.2° |
| N02 | C05 | C04 | H4 | 79.0° | 65.9° |
| N02 | C05 | C04 | H5 | 162.8° | 173.7° |
| N02 | C05 | H6 | H7 | 118.8° | 120.1° |
| C05 | N02 | C06 | H8 | 52.6° | 176.9° |
| C05 | N02 | C06 | H9 | 172.0° | 56.9° |
| C06 | N02 | C05 | H6 | 178.0° | 56.9° |
| C06 | N02 | C05 | H7 | 58.8° | 177.0° |
| N02 | C06 | H8 | H9 | 119.0° | 120.0° |
| N02 | C06 | C07 | H10 | 172.4° | 173.5° |
| N02 | C06 | C07 | H11 | 68.4° | 66.1° |
| H4 | C04 | C05 | H6 | 41.4° | 174.1° |
| H4 | C04 | C05 | H7 | 160.6° | 54.0° |
| H5 | C04 | C05 | H6 | 76.8° | 53.8° |
| H5 | C04 | C05 | H7 | 42.4° | 66.3° |
| H6 | C05 | N02 | H21 | 62.0° | 67.4° |
| H7 | C05 | N02 | H21 | 178.8° | 52.8° |
| H8 | C06 | C07 | H10 | 52.1° | 66.5° |
| H8 | C06 | C07 | H11 | 171.3° | 53.9° |
| H8 | C06 | N02 | H21 | 172.6° | 52.7° |
| H9 | C06 | C07 | H10 | 67.3° | 53.6° |
| H9 | C06 | C07 | H11 | 51.9° | 173.9° |
| H9 | C06 | N02 | H21 | 68.1° | 67.3° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H15 | C16 | C17 | H17 | 54.8° | 179.5° |
| H15 | C16 | C17 | H18 | 174.3° | 59.9° |
| H16 | C16 | C17 | H17 | 64.0° | 59.8° |
| H16 | C16 | C17 | H18 | 55.5° | 60.8° |
