SUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.37Å | 1.39Å | Aromatic |
| C01 | N06 | sing | 1.31Å | 1.38Å | Aromatic |
| C05 | N06 | doub | 1.33Å | 1.37Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.49Å | |
| C07 | C08 | sing | 1.53Å | 1.49Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C05 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C01 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.54Å | 1.44Å | |
| C13 | C14 | sing | 1.54Å | 1.39Å | |
| C14 | C15 | sing | 1.54Å | 1.49Å | |
| C12 | O16 | sing | 1.44Å | 1.49Å | |
| C15 | O16 | sing | 1.44Å | 1.41Å | |
| C02 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | N19 | sing | 1.28Å | 1.32Å | Aromatic |
| N19 | N20 | doub | 1.29Å | 1.35Å | Aromatic |
| C17 | N21 | sing | 1.36Å | 1.32Å | Aromatic |
| N20 | N21 | sing | 1.41Å | 1.34Å | Aromatic |
| C03 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C15 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C08 | H30 | sing | 1.09Å | 1.10Å | |
| C08 | H31 | sing | 1.09Å | 1.10Å | |
| C09 | H33 | sing | 1.09Å | 1.10Å | |
| C09 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| N21 | H45 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.1° | 118.4° |
| C02 | C01 | N06 | 121.1° | 120.5° |
| C02 | C01 | C12 | 126.3° | 119.7° |
| C01 | C02 | C17 | 121.9° | 120.8° |
| C02 | C03 | C04 | 119.6° | 118.6° |
| C03 | C02 | C17 | 119.0° | 120.8° |
| C02 | C03 | C22 | 119.3° | 120.7° |
| C03 | C04 | C05 | 118.3° | 119.2° |
| C03 | C04 | C07 | 123.2° | 117.1° |
| C04 | C03 | C22 | 121.1° | 120.7° |
| C04 | C05 | N06 | 122.7° | 120.5° |
| C05 | C04 | C07 | 118.4° | 123.7° |
| C04 | C05 | C11 | 122.2° | 122.6° |
| C01 | N06 | C05 | 118.9° | 122.9° |
| N06 | C01 | C12 | 112.6° | 119.8° |
| N06 | C05 | C11 | 115.0° | 116.9° |
| C04 | C07 | C08 | 115.4° | 111.4° |
| C04 | C07 | H29 | 107.9° | 109.1° |
| C04 | C07 | H28 | 108.0° | 109.1° |
| C07 | C08 | C09 | 115.6° | 108.5° |
| C08 | C07 | H29 | 108.0° | 109.1° |
| C08 | C07 | H28 | 108.0° | 109.1° |
| C07 | C08 | H30 | 107.9° | 109.6° |
| C07 | C08 | H31 | 107.9° | 109.6° |
| C08 | C09 | C10 | 114.8° | 109.7° |
| C09 | C08 | H30 | 107.9° | 109.7° |
| C09 | C08 | H31 | 107.9° | 109.6° |
| C08 | C09 | H33 | 108.1° | 109.5° |
| C08 | C09 | H32 | 108.1° | 109.4° |
| C09 | C10 | C11 | 114.3° | 108.0° |
| C09 | C10 | H34 | 108.2° | 109.8° |
| C09 | C10 | H35 | 108.2° | 109.8° |
| C10 | C09 | H33 | 108.1° | 109.4° |
| C10 | C09 | H32 | 108.1° | 109.4° |
| C05 | C11 | C10 | 114.2° | 110.9° |
| C05 | C11 | H36 | 108.3° | 109.3° |
| C05 | C11 | H37 | 108.2° | 109.2° |
| C11 | C10 | H34 | 108.3° | 109.7° |
| C11 | C10 | H35 | 108.3° | 109.8° |
| C10 | C11 | H36 | 108.3° | 109.1° |
| C10 | C11 | H37 | 108.3° | 109.1° |
| C01 | C12 | C13 | 114.4° | 110.4° |
| C01 | C12 | O16 | 112.7° | 110.4° |
| C01 | C12 | H38 | 107.6° | 110.4° |
| C12 | C13 | C14 | 110.8° | 104.1° |
| C13 | C12 | O16 | 106.0° | 104.8° |
| C12 | C13 | H40 | 109.1° | 110.5° |
| C12 | C13 | H39 | 109.1° | 110.6° |
| C13 | C12 | H38 | 108.3° | 110.3° |
| C13 | C14 | C15 | 106.3° | 104.0° |
| C14 | C13 | H40 | 109.1° | 110.5° |
| C14 | C13 | H39 | 109.1° | 110.5° |
| C13 | C14 | H42 | 110.3° | 110.5° |
| C13 | C14 | H41 | 110.3° | 110.5° |
| C14 | C15 | O16 | 108.9° | 104.8° |
| C14 | C15 | H43 | 109.6° | 110.4° |
| C14 | C15 | H44 | 109.6° | 110.5° |
| C15 | C14 | H42 | 110.3° | 110.5° |
| C15 | C14 | H41 | 110.2° | 110.5° |
| C12 | O16 | C15 | 105.8° | 105.3° |
| O16 | C12 | H38 | 107.6° | 110.5° |
| O16 | C15 | H43 | 109.6° | 110.3° |
| O16 | C15 | H44 | 109.6° | 110.4° |
| C02 | C17 | N18 | 128.8° | 126.5° |
| C02 | C17 | N21 | 120.5° | 126.5° |
| C17 | N18 | N19 | 108.8° | 110.5° |
| N18 | C17 | N21 | 110.7° | 107.0° |
| N18 | N19 | N20 | 105.0° | 110.4° |
| N19 | N20 | N21 | 111.2° | 106.8° |
| C17 | N21 | N20 | 104.3° | 105.2° |
| C17 | N21 | H45 | 127.9° | 127.4° |
| N20 | N21 | H45 | 127.9° | 127.4° |
| C03 | C22 | C23 | 122.8° | 120.1° |
| C03 | C22 | C27 | 118.8° | 120.2° |
| C22 | C23 | C24 | 120.7° | 119.9° |
| C23 | C22 | C27 | 118.4° | 119.7° |
| C22 | C23 | H46 | 119.6° | 120.1° |
| C23 | C24 | C25 | 121.8° | 120.1° |
| C24 | C23 | H46 | 119.7° | 120.1° |
| C23 | C24 | H47 | 119.1° | 119.9° |
| C24 | C25 | C26 | 117.5° | 120.3° |
| C25 | C24 | H47 | 119.1° | 119.9° |
| C24 | C25 | H48 | 121.3° | 119.9° |
| C25 | C26 | C27 | 121.6° | 120.1° |
| C26 | C25 | H48 | 121.3° | 119.8° |
| C25 | C26 | H49 | 119.2° | 120.0° |
| C22 | C27 | C26 | 119.8° | 119.9° |
| C22 | C27 | H50 | 120.1° | 120.1° |
| C27 | C26 | H49 | 119.2° | 119.9° |
| C26 | C27 | H50 | 120.1° | 120.0° |
| H29 | C07 | H28 | 109.5° | 109.0° |
| H34 | C10 | H35 | 109.5° | 109.8° |
| H36 | C11 | H37 | 109.5° | 109.1° |
| H40 | C13 | H39 | 109.5° | 110.4° |
| H43 | C15 | H44 | 109.5° | 110.3° |
| H30 | C08 | H31 | 109.4° | 109.8° |
| H33 | C09 | H32 | 109.5° | 109.4° |
| H42 | C14 | H41 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C17 | 179.0° | 179.9° |
| C01 | C02 | C03 | C04 | 6.4° | 0.1° |
| C02 | C01 | N06 | C12 | 179.6° | 179.8° |
| C02 | C01 | N06 | C05 | 0.4° | 0.1° |
| C02 | C01 | C12 | C13 | 80.9° | 89.9° |
| C02 | C01 | C12 | O16 | 40.3° | 154.7° |
| C01 | C02 | C17 | N18 | 90.1° | 7.8° |
| C01 | C02 | C17 | N21 | 90.1° | 172.5° |
| C01 | C02 | C03 | C22 | 170.6° | 179.9° |
| C02 | C01 | C12 | H38 | 158.7° | 32.3° |
| C02 | C03 | C04 | C22 | 177.0° | 179.9° |
| C02 | C03 | C04 | C05 | 2.4° | 0.9° |
| C03 | C02 | C01 | N06 | 5.5° | 0.5° |
| C02 | C03 | C04 | C07 | 179.9° | 178.7° |
| C03 | C02 | C01 | C12 | 175.0° | 179.2° |
| C03 | C02 | C17 | N18 | 88.8° | 172.1° |
| C03 | C02 | C17 | N21 | 90.9° | 7.6° |
| C02 | C03 | C22 | C23 | 80.5° | 75.0° |
| C02 | C03 | C22 | C27 | 97.1° | 105.2° |
| C03 | C04 | C05 | C07 | 177.8° | 179.5° |
| C03 | C04 | C05 | N06 | 2.8° | 1.5° |
| C03 | C04 | C07 | C08 | 112.8° | 150.6° |
| C03 | C04 | C05 | C11 | 179.2° | 177.2° |
| C04 | C03 | C02 | C17 | 174.6° | 180.0° |
| C04 | C03 | C22 | C23 | 102.5° | 105.1° |
| C04 | C03 | C22 | C27 | 79.8° | 74.7° |
| C03 | C04 | C07 | H29 | 126.3° | 30.1° |
| C03 | C04 | C07 | H28 | 8.1° | 88.9° |
| C04 | C05 | N06 | C01 | 3.8° | 1.1° |
| C04 | C05 | N06 | C11 | 176.6° | 178.7° |
| C05 | C04 | C07 | C08 | 64.9° | 29.9° |
| C04 | C05 | C11 | C10 | 65.9° | 50.8° |
| C05 | C04 | C03 | C22 | 174.5° | 179.1° |
| C05 | C04 | C07 | H29 | 56.0° | 150.4° |
| C05 | C04 | C07 | H28 | 174.2° | 90.6° |
| C04 | C05 | C11 | H36 | 173.4° | 171.2° |
| C04 | C05 | C11 | H37 | 54.8° | 69.5° |
| C01 | N06 | C05 | C11 | 179.5° | 177.6° |
| N06 | C01 | C12 | C13 | 98.7° | 89.9° |
| N06 | C01 | C12 | O16 | 140.1° | 25.5° |
| N06 | C01 | C02 | C17 | 175.6° | 179.6° |
| N06 | C01 | C12 | H38 | 21.7° | 147.9° |
| N06 | C05 | C04 | C07 | 175.0° | 178.1° |
| N06 | C05 | C11 | C10 | 110.7° | 130.5° |
| C05 | N06 | C01 | C12 | 180.0° | 179.8° |
| N06 | C05 | C11 | H36 | 9.9° | 10.1° |
| N06 | C05 | C11 | H37 | 128.6° | 109.2° |
| C04 | C07 | C08 | H29 | 120.9° | 120.5° |
| C04 | C07 | C08 | H28 | 120.9° | 120.5° |
| C04 | C07 | C08 | C09 | 81.7° | 91.4° |
| C07 | C04 | C05 | C11 | 1.4° | 3.3° |
| C07 | C04 | C03 | C22 | 3.2° | 1.4° |
| C04 | C07 | H29 | H28 | 117.3° | 119.0° |
| C04 | C07 | C08 | H30 | 157.4° | 28.3° |
| C04 | C07 | C08 | H31 | 39.2° | 148.9° |
| C07 | C08 | C09 | H30 | 120.9° | 119.7° |
| C07 | C08 | C09 | H31 | 120.9° | 119.7° |
| C07 | C08 | C09 | C10 | 60.9° | 60.8° |
| C08 | C07 | H29 | H28 | 117.3° | 119.0° |
| C07 | C08 | H30 | H31 | 117.2° | 120.5° |
| C07 | C08 | C09 | H33 | 59.9° | 59.2° |
| C07 | C08 | C09 | H32 | 178.3° | 179.2° |
| C08 | C09 | C10 | H33 | 120.8° | 120.1° |
| C08 | C09 | C10 | H32 | 120.8° | 120.0° |
| C08 | C09 | C10 | C11 | 59.9° | 33.0° |
| C09 | C08 | C07 | H29 | 39.1° | 148.1° |
| C09 | C08 | C07 | H28 | 157.4° | 29.1° |
| C08 | C09 | C10 | H34 | 179.4° | 86.5° |
| C08 | C09 | C10 | H35 | 60.8° | 152.7° |
| C09 | C08 | H30 | H31 | 117.2° | 120.5° |
| C08 | C09 | H33 | H32 | 117.6° | 119.9° |
| C09 | C10 | C11 | C05 | 78.9° | 93.1° |
| C09 | C10 | C11 | H34 | 120.7° | 119.6° |
| C09 | C10 | C11 | H35 | 120.7° | 119.7° |
| C09 | C10 | H34 | H35 | 117.8° | 120.8° |
| C09 | C10 | C11 | H36 | 160.4° | 146.4° |
| C09 | C10 | C11 | H37 | 41.8° | 27.2° |
| C10 | C09 | C08 | H30 | 178.2° | 58.9° |
| C10 | C09 | C08 | H31 | 60.0° | 179.5° |
| C10 | C09 | H33 | H32 | 117.6° | 119.9° |
| C05 | C11 | C10 | H36 | 120.7° | 120.5° |
| C05 | C11 | C10 | H37 | 120.7° | 120.4° |
| C05 | C11 | C10 | H34 | 160.4° | 26.5° |
| C05 | C11 | C10 | H35 | 41.8° | 147.2° |
| C05 | C11 | H36 | H37 | 117.8° | 119.3° |
| C11 | C10 | H34 | H35 | 117.8° | 120.7° |
| C10 | C11 | H36 | H37 | 117.9° | 119.2° |
| C11 | C10 | C09 | H33 | 60.9° | 153.2° |
| C11 | C10 | C09 | H32 | 179.3° | 87.0° |
| C01 | C12 | C13 | O16 | 124.8° | 118.8° |
| C01 | C12 | C13 | H38 | 120.0° | 122.2° |
| C01 | C12 | C13 | C14 | 136.0° | 142.8° |
| C01 | C12 | O16 | H38 | 118.4° | 122.3° |
| C01 | C12 | O16 | C15 | 141.0° | 159.3° |
| C12 | C01 | C02 | C17 | 4.0° | 0.7° |
| C01 | C12 | C13 | H40 | 15.8° | 24.1° |
| C01 | C12 | C13 | H39 | 103.8° | 98.5° |
| C12 | C13 | C14 | H40 | 120.2° | 118.7° |
| C12 | C13 | C14 | H39 | 120.2° | 118.8° |
| C12 | C13 | C14 | C15 | 3.0° | 0.0° |
| C13 | C12 | O16 | H38 | 115.7° | 118.8° |
| C13 | C12 | O16 | C15 | 15.1° | 40.5° |
| C12 | C13 | H40 | H39 | 119.4° | 122.7° |
| C12 | C13 | C14 | H42 | 122.5° | 118.6° |
| C12 | C13 | C14 | H41 | 116.5° | 118.6° |
| C13 | C14 | C15 | H42 | 119.5° | 118.7° |
| C13 | C14 | C15 | H41 | 119.5° | 118.6° |
| C14 | C13 | C12 | O16 | 11.2° | 24.0° |
| C13 | C14 | C15 | O16 | 7.0° | 24.0° |
| C14 | C13 | H40 | H39 | 119.3° | 122.6° |
| C13 | C14 | C15 | H43 | 126.9° | 142.8° |
| C13 | C14 | C15 | H44 | 112.9° | 94.9° |
| C14 | C13 | C12 | H38 | 104.0° | 95.0° |
| C13 | C14 | H42 | H41 | 121.5° | 122.7° |
| C14 | C15 | O16 | C12 | 13.6° | 40.5° |
| C14 | C15 | O16 | H43 | 119.9° | 118.9° |
| C14 | C15 | O16 | H44 | 119.9° | 119.0° |
| C15 | C14 | C13 | H40 | 117.2° | 118.7° |
| C15 | C14 | C13 | H39 | 123.2° | 118.8° |
| C14 | C15 | H43 | H44 | 120.3° | 122.4° |
| C15 | C14 | H42 | H41 | 121.5° | 122.6° |
| O16 | C12 | C13 | H40 | 109.0° | 94.7° |
| O16 | C12 | C13 | H39 | 131.4° | 142.7° |
| C12 | O16 | C15 | H43 | 133.5° | 159.4° |
| C12 | O16 | C15 | H44 | 106.3° | 78.5° |
| O16 | C15 | H43 | H44 | 120.3° | 122.2° |
| C15 | O16 | C12 | H38 | 100.6° | 78.3° |
| O16 | C15 | C14 | H42 | 112.5° | 94.7° |
| O16 | C15 | C14 | H41 | 126.5° | 142.7° |
| C02 | C17 | N18 | N21 | 179.7° | 179.8° |
| C02 | C17 | N18 | N19 | 179.6° | 180.0° |
| C02 | C17 | N21 | N20 | 178.2° | 179.8° |
| C17 | C02 | C03 | C22 | 8.4° | 0.0° |
| C02 | C17 | N21 | H45 | 1.8° | 0.1° |
| C17 | N18 | N19 | N20 | 1.4° | 0.1° |
| N18 | C17 | N21 | N20 | 1.5° | 0.4° |
| N18 | C17 | N21 | H45 | 178.4° | 179.8° |
| N19 | N18 | C17 | N21 | 0.1° | 0.2° |
| N18 | N19 | N20 | N21 | 2.4° | 0.3° |
| N19 | N20 | N21 | C17 | 2.4° | 0.4° |
| N19 | N20 | N21 | H45 | 177.5° | 179.7° |
| C17 | N21 | N20 | H45 | 180.0° | 179.9° |
| C03 | C22 | C23 | C27 | 177.7° | 179.8° |
| C03 | C22 | C23 | C24 | 179.2° | 179.7° |
| C03 | C22 | C27 | C26 | 179.0° | 179.8° |
| C03 | C22 | C23 | H46 | 0.8° | 0.2° |
| C03 | C22 | C27 | H50 | 1.0° | 0.2° |
| C22 | C23 | C24 | H46 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.8° | 0.1° |
| C23 | C22 | C27 | C26 | 3.2° | 0.0° |
| C22 | C23 | C24 | H47 | 176.2° | 180.0° |
| C23 | C22 | C27 | H50 | 176.8° | 180.0° |
| C23 | C24 | C25 | H47 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 4.2° | 0.0° |
| C24 | C23 | C22 | C27 | 3.1° | 0.1° |
| C23 | C24 | C25 | H48 | 175.8° | 180.0° |
| C24 | C25 | C26 | H48 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 4.3° | 0.0° |
| C25 | C24 | C23 | H46 | 176.2° | 180.0° |
| C24 | C25 | C26 | H49 | 175.7° | 180.0° |
| C25 | C26 | C27 | C22 | 3.9° | 0.0° |
| C25 | C26 | C27 | H49 | 180.0° | 180.0° |
| C26 | C25 | C24 | H47 | 175.8° | 180.0° |
| C25 | C26 | C27 | H50 | 176.1° | 180.0° |
| C22 | C27 | C26 | H50 | 180.0° | 180.0° |
| C27 | C22 | C23 | H46 | 176.9° | 180.0° |
| C22 | C27 | C26 | H49 | 176.1° | 180.0° |
| C27 | C26 | C25 | H48 | 175.7° | 180.0° |
| H29 | C07 | C08 | H30 | 81.7° | 92.2° |
| H29 | C07 | C08 | H31 | 160.1° | 28.4° |
| H28 | C07 | C08 | H30 | 36.5° | 148.8° |
| H28 | C07 | C08 | H31 | 81.7° | 90.6° |
| H34 | C10 | C11 | H36 | 39.7° | 94.0° |
| H34 | C10 | C11 | H37 | 78.9° | 146.8° |
| H34 | C10 | C09 | H33 | 59.8° | 33.6° |
| H34 | C10 | C09 | H32 | 58.6° | 153.4° |
| H35 | C10 | C11 | H36 | 78.9° | 26.7° |
| H35 | C10 | C11 | H37 | 162.5° | 92.5° |
| H35 | C10 | C09 | H33 | 178.4° | 87.2° |
| H35 | C10 | C09 | H32 | 60.0° | 32.7° |
| H40 | C13 | C12 | H38 | 135.8° | 146.4° |
| H40 | C13 | C14 | H42 | 2.3° | 0.0° |
| H40 | C13 | C14 | H41 | 123.3° | 122.7° |
| H39 | C13 | C12 | H38 | 16.2° | 23.8° |
| H39 | C13 | C14 | H42 | 117.3° | 122.6° |
| H39 | C13 | C14 | H41 | 3.7° | 0.2° |
| H43 | C15 | C14 | H42 | 7.4° | 24.2° |
| H43 | C15 | C14 | H41 | 113.6° | 98.5° |
| H44 | C15 | C14 | H42 | 127.6° | 146.4° |
| H44 | C15 | C14 | H41 | 6.6° | 23.7° |
| H46 | C23 | C24 | H47 | 3.8° | 0.0° |
| H47 | C24 | C25 | H48 | 4.2° | 0.0° |
| H48 | C25 | C26 | H49 | 4.3° | 0.0° |
| H49 | C26 | C27 | H50 | 3.9° | 0.0° |
| H30 | C08 | C09 | H33 | 61.0° | 179.0° |
| H30 | C08 | C09 | H32 | 57.4° | 61.1° |
| H31 | C08 | C09 | H33 | 179.2° | 60.4° |
| H31 | C08 | C09 | H32 | 60.8° | 59.5° |
