X6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S21 | doub | 1.42Å | 1.43Å | |
| S21 | O23 | doub | 1.42Å | 1.47Å | |
| S21 | C22 | sing | 1.81Å | 1.79Å | |
| S21 | C20 | sing | 1.81Å | 1.85Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| N27 | C26 | trip | 1.14Å | 1.13Å | |
| C26 | C25 | sing | 1.43Å | 1.49Å | |
| C19 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C28 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| O13 | C12 | doub | 1.22Å | 1.27Å | |
| C12 | O14 | sing | 1.35Å | 1.26Å | |
| C12 | C11 | sing | 1.47Å | 1.47Å | |
| C15 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C08 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.32Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.37Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.37Å | 1.36Å | Aromatic |
| C09 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S21 | O23 | 111.1° | 119.2° |
| O24 | S21 | C22 | 104.6° | 108.6° |
| O24 | S21 | C20 | 113.1° | 108.6° |
| O23 | S21 | C22 | 112.9° | 108.6° |
| O23 | S21 | C20 | 105.9° | 108.6° |
| C22 | S21 | C20 | 109.4° | 101.9° |
| S21 | C22 | H221 | 109.5° | 109.4° |
| S21 | C22 | H222 | 109.4° | 109.4° |
| S21 | C22 | H223 | 109.5° | 109.4° |
| S21 | C20 | C19 | 112.0° | 109.5° |
| S21 | C20 | H202 | 108.8° | 109.5° |
| S21 | C20 | H201 | 108.8° | 109.5° |
| C20 | C19 | C25 | 122.6° | 120.0° |
| C20 | C19 | C18 | 120.0° | 119.9° |
| C19 | C20 | H202 | 108.8° | 109.5° |
| C19 | C20 | H201 | 108.9° | 109.5° |
| N27 | C26 | C25 | 177.5° | 180.0° |
| C26 | C25 | C19 | 118.1° | 120.0° |
| C26 | C25 | C28 | 118.4° | 120.1° |
| C25 | C19 | C18 | 117.4° | 120.1° |
| C19 | C25 | C28 | 123.5° | 119.9° |
| C19 | C18 | C17 | 120.6° | 120.3° |
| C19 | C18 | H181 | 119.7° | 119.9° |
| C25 | C28 | C16 | 117.6° | 119.7° |
| C25 | C28 | H281 | 121.2° | 120.2° |
| C18 | C17 | C16 | 121.3° | 120.2° |
| C18 | C17 | H171 | 119.4° | 119.9° |
| C17 | C18 | H181 | 119.7° | 119.8° |
| C28 | C16 | C17 | 119.5° | 119.8° |
| C28 | C16 | C15 | 120.9° | 120.1° |
| C16 | C28 | H281 | 121.2° | 120.1° |
| C17 | C16 | C15 | 119.4° | 120.1° |
| C16 | C17 | H171 | 119.4° | 119.9° |
| C16 | C15 | C11 | 126.7° | 126.7° |
| C16 | C15 | C08 | 127.7° | 126.8° |
| O13 | C12 | O14 | 120.6° | 120.0° |
| O13 | C12 | C11 | 117.7° | 120.0° |
| O14 | C12 | C11 | 120.7° | 120.0° |
| C12 | O14 | H1 | 109.5° | 114.0° |
| C12 | C11 | C15 | 128.2° | 125.5° |
| C12 | C11 | N10 | 120.4° | 125.5° |
| C11 | C15 | C08 | 105.4° | 106.4° |
| C15 | C11 | N10 | 111.0° | 109.0° |
| C15 | C08 | C07 | 134.0° | 133.5° |
| C15 | C08 | C09 | 106.9° | 106.5° |
| C11 | N10 | C09 | 109.4° | 110.1° |
| C11 | N10 | H101 | 125.3° | 124.9° |
| C07 | C08 | C09 | 119.1° | 120.0° |
| C08 | C07 | C06 | 118.3° | 119.8° |
| C08 | C07 | H071 | 120.8° | 120.1° |
| C08 | C09 | N10 | 107.3° | 108.0° |
| C08 | C09 | C04 | 123.2° | 119.2° |
| C07 | C06 | C05 | 121.7° | 120.5° |
| C07 | C06 | H061 | 119.1° | 119.8° |
| C06 | C07 | H071 | 120.9° | 120.0° |
| N10 | C09 | C04 | 129.5° | 132.8° |
| C09 | N10 | H101 | 125.3° | 125.0° |
| C09 | C04 | C05 | 116.1° | 119.8° |
| C09 | C04 | C02 | 120.7° | 120.1° |
| C06 | C05 | C04 | 121.6° | 120.7° |
| C06 | C05 | H051 | 119.2° | 119.6° |
| C05 | C06 | H061 | 119.2° | 119.8° |
| C05 | C04 | C02 | 123.2° | 120.1° |
| C04 | C05 | H051 | 119.2° | 119.7° |
| C04 | C02 | C01 | 113.1° | 109.5° |
| C04 | C02 | C03 | 111.7° | 109.5° |
| C04 | C02 | H021 | 106.0° | 109.5° |
| C01 | C02 | C03 | 112.8° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C01 | C02 | H021 | 106.2° | 109.4° |
| C03 | C02 | H021 | 106.3° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.4° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.6° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S21 | O23 | C22 | 117.1° | 125.0° |
| O24 | S21 | O23 | C20 | 123.1° | 125.0° |
| O24 | S21 | C22 | C20 | 121.4° | 114.5° |
| O24 | S21 | C20 | C19 | 179.2° | 65.6° |
| O24 | S21 | C20 | H202 | 58.8° | 54.5° |
| O24 | S21 | C20 | H201 | 60.4° | 174.5° |
| O24 | S21 | C22 | H221 | 180.0° | 54.5° |
| O24 | S21 | C22 | H222 | 60.0° | 174.5° |
| O24 | S21 | C22 | H223 | 60.0° | 65.5° |
| O23 | S21 | C22 | C20 | 117.7° | 114.5° |
| O23 | S21 | C20 | C19 | 57.3° | 65.5° |
| O23 | S21 | C20 | H202 | 63.0° | 174.5° |
| O23 | S21 | C20 | H201 | 177.7° | 54.5° |
| O23 | S21 | C22 | H221 | 59.1° | 174.5° |
| O23 | S21 | C22 | H222 | 179.1° | 54.5° |
| O23 | S21 | C22 | H223 | 60.9° | 65.5° |
| C22 | S21 | C20 | C19 | 64.6° | 180.0° |
| C22 | S21 | C20 | H202 | 175.0° | 60.0° |
| C22 | S21 | C20 | H201 | 55.8° | 60.0° |
| S21 | C22 | H221 | H222 | 120.0° | 119.9° |
| S21 | C22 | H221 | H223 | 120.0° | 119.9° |
| S21 | C22 | H222 | H223 | 120.0° | 119.9° |
| S21 | C20 | C19 | H202 | 120.4° | 120.0° |
| S21 | C20 | C19 | H201 | 120.4° | 120.0° |
| S21 | C20 | C19 | C25 | 91.1° | 90.0° |
| S21 | C20 | C19 | C18 | 89.6° | 90.0° |
| S21 | C20 | H202 | H201 | 118.8° | 120.0° |
| C20 | S21 | C22 | H221 | 58.6° | 60.0° |
| C20 | S21 | C22 | H222 | 61.4° | 60.1° |
| C20 | S21 | C22 | H223 | 178.6° | 180.0° |
| C20 | C19 | C25 | C26 | 0.7° | 0.0° |
| C20 | C19 | C25 | C18 | 179.3° | 180.0° |
| C20 | C19 | C25 | C28 | 178.9° | 179.8° |
| C20 | C19 | C18 | C17 | 179.5° | 180.0° |
| C19 | C20 | H202 | H201 | 118.9° | 120.0° |
| C20 | C19 | C18 | H181 | 0.4° | 0.0° |
| N27 | C26 | C25 | C19 | 168.4° | 80.4° |
| N27 | C26 | C25 | C28 | 11.3° | 99.4° |
| C26 | C25 | C19 | C28 | 179.6° | 179.8° |
| C26 | C25 | C19 | C18 | 178.6° | 180.0° |
| C26 | C25 | C28 | C16 | 179.9° | 179.7° |
| C26 | C25 | C28 | H281 | 0.1° | 0.2° |
| C25 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C25 | C28 | C16 | 0.4° | 0.5° |
| C25 | C19 | C20 | H202 | 29.3° | 150.0° |
| C25 | C19 | C20 | H201 | 148.5° | 30.0° |
| C25 | C19 | C18 | H181 | 179.7° | 180.0° |
| C19 | C25 | C28 | H281 | 179.7° | 179.9° |
| C18 | C19 | C25 | C28 | 1.8° | 0.2° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.7° | 0.1° |
| C19 | C18 | C17 | H171 | 177.3° | 179.9° |
| C18 | C19 | C20 | H202 | 150.0° | 30.0° |
| C18 | C19 | C20 | H201 | 30.8° | 150.0° |
| C25 | C28 | C16 | H281 | 180.0° | 179.5° |
| C25 | C28 | C16 | C17 | 2.6° | 0.6° |
| C25 | C28 | C16 | C15 | 178.8° | 179.8° |
| C18 | C17 | C16 | C28 | 4.1° | 0.4° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.6° | 180.0° |
| C28 | C16 | C17 | C15 | 176.3° | 179.6° |
| C28 | C16 | C15 | C11 | 142.9° | 65.3° |
| C28 | C16 | C15 | C08 | 42.3° | 115.0° |
| C28 | C16 | C17 | H171 | 175.9° | 179.8° |
| C17 | C16 | C15 | C11 | 40.9° | 115.0° |
| C17 | C16 | C15 | C08 | 133.9° | 64.6° |
| C16 | C17 | C18 | H181 | 177.3° | 179.9° |
| C17 | C16 | C28 | H281 | 177.4° | 180.0° |
| C16 | C15 | C11 | C12 | 11.8° | 0.3° |
| C16 | C15 | C11 | C08 | 175.8° | 179.7° |
| C16 | C15 | C11 | N10 | 175.8° | 179.7° |
| C16 | C15 | C08 | C07 | 5.4° | 0.3° |
| C16 | C15 | C08 | C09 | 176.8° | 179.7° |
| C15 | C16 | C17 | H171 | 0.4° | 0.1° |
| C15 | C16 | C28 | H281 | 1.2° | 0.3° |
| O13 | C12 | O14 | C11 | 168.5° | 179.8° |
| O13 | C12 | C11 | C15 | 37.6° | 0.2° |
| O13 | C12 | C11 | N10 | 134.2° | 179.8° |
| O13 | C12 | O14 | H1 | 0.0° | 0.2° |
| O14 | C12 | C11 | C15 | 153.6° | 180.0° |
| O14 | C12 | C11 | N10 | 34.6° | 0.0° |
| C12 | C11 | C15 | N10 | 172.4° | 180.0° |
| C12 | C11 | C15 | C08 | 172.4° | 180.0° |
| C12 | C11 | N10 | C09 | 172.0° | 180.0° |
| C12 | C11 | N10 | H101 | 8.0° | 0.0° |
| C11 | C12 | O14 | H1 | 168.5° | 180.0° |
| C11 | C15 | C08 | C07 | 178.9° | 180.0° |
| C11 | C15 | C08 | C09 | 1.1° | 0.0° |
| C15 | C11 | N10 | C09 | 1.1° | 0.0° |
| C15 | C11 | N10 | H101 | 178.9° | 180.0° |
| C08 | C15 | C11 | N10 | 0.0° | 0.0° |
| C15 | C08 | C07 | C09 | 177.6° | 180.0° |
| C15 | C08 | C07 | C06 | 177.0° | 180.0° |
| C15 | C08 | C09 | N10 | 1.8° | 0.0° |
| C15 | C08 | C09 | C04 | 178.4° | 180.0° |
| C15 | C08 | C07 | H071 | 3.0° | 0.1° |
| C11 | N10 | C09 | C08 | 1.8° | 0.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | C04 | 178.4° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 179.9° | 180.0° |
| C07 | C08 | C09 | C04 | 0.3° | 0.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.1° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.1° |
| C08 | C09 | N10 | C04 | 179.8° | 180.0° |
| C08 | C09 | C04 | C05 | 1.5° | 0.1° |
| C08 | C09 | C04 | C02 | 179.4° | 180.0° |
| C09 | C08 | C07 | H071 | 179.4° | 180.0° |
| C08 | C09 | N10 | H101 | 178.2° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 1.3° | 0.1° |
| C07 | C06 | C05 | H051 | 178.7° | 180.0° |
| N10 | C09 | C04 | C05 | 178.7° | 180.0° |
| N10 | C09 | C04 | C02 | 0.9° | 0.1° |
| C09 | C04 | C05 | C06 | 2.0° | 0.1° |
| C09 | C04 | C05 | C02 | 177.8° | 179.9° |
| C09 | C04 | C02 | C01 | 94.3° | 119.9° |
| C09 | C04 | C02 | C03 | 137.1° | 120.0° |
| C09 | C04 | C02 | H021 | 21.8° | 0.1° |
| C09 | C04 | C05 | H051 | 178.0° | 180.0° |
| C04 | C09 | N10 | H101 | 1.6° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C02 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C05 | C04 | C02 | C01 | 83.4° | 60.0° |
| C05 | C04 | C02 | C03 | 45.2° | 60.1° |
| C05 | C04 | C02 | H021 | 160.6° | 180.0° |
| C04 | C05 | C06 | H061 | 178.7° | 180.0° |
| C04 | C02 | C01 | C03 | 128.0° | 120.0° |
| C04 | C02 | C01 | H021 | 115.9° | 120.0° |
| C04 | C02 | C03 | H021 | 115.2° | 120.0° |
| C04 | C02 | C01 | H012 | 180.0° | 180.0° |
| C04 | C02 | C01 | H011 | 60.0° | 60.0° |
| C04 | C02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C02 | C03 | H032 | 180.0° | 60.0° |
| C04 | C02 | C03 | H033 | 60.0° | 180.0° |
| C04 | C02 | C03 | H031 | 60.0° | 60.0° |
| C02 | C04 | C05 | H051 | 0.2° | 0.1° |
| C01 | C02 | C03 | H021 | 116.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 51.3° | 180.0° |
| C01 | C02 | C03 | H033 | 68.7° | 60.0° |
| C01 | C02 | C03 | H031 | 171.3° | 60.1° |
| C03 | C02 | C01 | H012 | 52.0° | 59.9° |
| C03 | C02 | C01 | H011 | 172.0° | 180.0° |
| C03 | C02 | C01 | H013 | 68.0° | 60.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 119.9° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 2.7° | 0.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 64.1° | 60.0° |
| H011 | C01 | C02 | H021 | 56.0° | 60.0° |
| H013 | C01 | C02 | H021 | 176.0° | 179.9° |
| H021 | C02 | C03 | H032 | 64.8° | 60.1° |
| H021 | C02 | C03 | H033 | 175.2° | 60.0° |
| H021 | C02 | C03 | H031 | 55.2° | 180.0° |
| H032 | C03 | H033 | H031 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 1.3° | 0.1° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
