XU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.47Å | |
| N02 | C03 | sing | 1.47Å | 1.44Å | |
| C01 | C04 | sing | 1.54Å | 1.53Å | |
| C03 | C05 | sing | 1.54Å | 1.52Å | |
| C04 | C05 | sing | 1.56Å | 1.47Å | |
| C05 | C06 | sing | 1.54Å | 1.53Å | |
| C06 | N07 | sing | 1.47Å | 1.45Å | |
| C04 | C08 | sing | 1.54Å | 1.52Å | |
| N07 | C08 | sing | 1.47Å | 1.48Å | |
| N07 | C09 | sing | 1.35Å | 1.50Å | |
| C09 | C10 | sing | 1.48Å | 1.54Å | |
| C09 | O11 | doub | 1.22Å | 1.24Å | |
| C10 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.40Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | N19 | sing | 1.35Å | 1.39Å | Aromatic |
| N18 | N19 | doub | 1.29Å | 1.39Å | Aromatic |
| N02 | C20 | sing | 1.35Å | 1.42Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C20 | O22 | sing | 1.35Å | 1.42Å | |
| O22 | C23 | sing | 1.45Å | 1.38Å | |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.33Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | CL32 | sing | 1.74Å | 1.72Å | |
| C26 | C33 | sing | 1.43Å | 1.50Å | |
| C33 | N34 | trip | 1.14Å | 1.17Å | |
| C01 | H36 | sing | 1.09Å | 1.10Å | |
| C01 | H35 | sing | 1.09Å | 1.10Å | |
| C04 | H30 | sing | 1.09Å | 1.10Å | |
| C05 | H31 | sing | 1.09Å | 1.10Å | |
| C06 | H39 | sing | 1.09Å | 1.10Å | |
| C06 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H44 | sing | 1.08Å | 1.08Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C03 | H37 | sing | 1.09Å | 1.10Å | |
| C03 | H38 | sing | 1.09Å | 1.10Å | |
| C08 | H42 | sing | 1.09Å | 1.10Å | |
| C08 | H41 | sing | 1.09Å | 1.10Å | |
| C12 | H43 | sing | 1.08Å | 1.08Å | |
| C14 | H45 | sing | 1.08Å | 1.08Å | |
| N17 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 109.5° | 108.8° |
| N02 | C01 | C04 | 106.7° | 107.8° |
| C01 | N02 | C20 | 111.9° | 125.6° |
| N02 | C01 | H36 | 110.1° | 109.8° |
| N02 | C01 | H35 | 110.2° | 109.8° |
| N02 | C03 | C05 | 103.4° | 105.5° |
| C03 | N02 | C20 | 138.4° | 125.6° |
| N02 | C03 | H37 | 111.0° | 110.2° |
| N02 | C03 | H38 | 111.0° | 110.2° |
| C01 | C04 | C05 | 102.2° | 103.3° |
| C01 | C04 | C08 | 118.9° | 109.0° |
| C04 | C01 | H36 | 110.2° | 109.8° |
| C04 | C01 | H35 | 110.2° | 109.8° |
| C01 | C04 | H30 | 110.8° | 113.4° |
| C03 | C05 | C04 | 106.2° | 102.0° |
| C03 | C05 | C06 | 115.3° | 108.9° |
| C03 | C05 | H31 | 110.3° | 114.2° |
| C05 | C03 | H37 | 111.0° | 110.3° |
| C05 | C03 | H38 | 111.0° | 110.2° |
| C04 | C05 | C06 | 103.6° | 103.3° |
| C05 | C04 | C08 | 101.5° | 102.1° |
| C05 | C04 | H30 | 111.6° | 113.7° |
| C04 | C05 | H31 | 111.1° | 113.8° |
| C05 | C06 | N07 | 108.9° | 107.9° |
| C06 | C05 | H31 | 110.2° | 113.4° |
| C05 | C06 | H39 | 109.6° | 109.8° |
| C05 | C06 | H40 | 109.6° | 109.8° |
| C06 | N07 | C08 | 104.2° | 108.7° |
| C06 | N07 | C09 | 126.2° | 125.6° |
| N07 | C06 | H39 | 109.6° | 109.8° |
| N07 | C06 | H40 | 109.6° | 109.8° |
| C04 | C08 | N07 | 105.8° | 105.5° |
| C08 | C04 | H30 | 110.9° | 114.2° |
| C04 | C08 | H42 | 110.4° | 110.2° |
| C04 | C08 | H41 | 110.4° | 110.2° |
| C08 | N07 | C09 | 129.6° | 125.6° |
| N07 | C08 | H42 | 110.4° | 110.3° |
| N07 | C08 | H41 | 110.4° | 110.2° |
| N07 | C09 | C10 | 119.0° | 120.0° |
| N07 | C09 | O11 | 121.6° | 120.0° |
| C10 | C09 | O11 | 119.3° | 120.0° |
| C09 | C10 | C12 | 122.2° | 119.9° |
| C09 | C10 | C14 | 118.6° | 119.8° |
| C10 | C12 | C13 | 119.7° | 120.5° |
| C12 | C10 | C14 | 119.1° | 120.3° |
| C10 | C12 | H43 | 120.1° | 119.7° |
| C12 | C13 | C16 | 120.9° | 120.2° |
| C12 | C13 | H44 | 119.5° | 119.9° |
| C13 | C12 | H43 | 120.2° | 119.8° |
| C10 | C14 | C15 | 121.2° | 119.5° |
| C10 | C14 | H45 | 119.4° | 120.2° |
| C14 | C15 | C16 | 119.4° | 119.4° |
| C14 | C15 | N19 | 133.1° | 133.0° |
| C15 | C14 | H45 | 119.4° | 120.2° |
| C13 | C16 | C15 | 119.6° | 120.2° |
| C13 | C16 | N17 | 133.3° | 133.7° |
| C16 | C13 | H44 | 119.5° | 119.9° |
| C15 | C16 | N17 | 107.1° | 106.1° |
| C16 | C15 | N19 | 107.5° | 107.6° |
| C16 | N17 | N18 | 109.1° | 106.7° |
| C16 | N17 | H46 | 125.5° | 126.7° |
| N17 | N18 | N19 | 107.1° | 109.5° |
| N18 | N17 | H46 | 125.4° | 126.6° |
| C15 | N19 | N18 | 109.1° | 110.1° |
| N02 | C20 | O21 | 126.2° | 120.0° |
| N02 | C20 | O22 | 110.0° | 120.0° |
| O21 | C20 | O22 | 120.1° | 120.0° |
| C20 | O22 | C23 | 121.7° | 117.0° |
| O22 | C23 | C24 | 105.3° | 109.5° |
| O22 | C23 | H47 | 110.5° | 109.5° |
| O22 | C23 | H48 | 110.5° | 109.5° |
| C23 | C24 | C25 | 120.3° | 119.9° |
| C23 | C24 | C29 | 119.7° | 119.9° |
| C24 | C23 | H47 | 110.5° | 109.5° |
| C24 | C23 | H48 | 110.5° | 109.5° |
| C24 | C25 | C26 | 121.3° | 119.9° |
| C25 | C24 | C29 | 120.0° | 120.1° |
| C24 | C25 | H49 | 119.4° | 120.0° |
| C25 | C26 | C27 | 118.5° | 119.7° |
| C25 | C26 | C33 | 120.1° | 120.1° |
| C26 | C25 | H49 | 119.3° | 120.1° |
| C26 | C27 | C28 | 117.8° | 119.9° |
| C27 | C26 | C33 | 121.4° | 120.2° |
| C26 | C27 | H50 | 121.1° | 120.1° |
| C27 | C28 | C29 | 124.1° | 120.1° |
| C27 | C28 | CL32 | 117.3° | 120.0° |
| C28 | C27 | H50 | 121.1° | 120.1° |
| C24 | C29 | C28 | 118.2° | 120.3° |
| C24 | C29 | H51 | 120.9° | 119.9° |
| C29 | C28 | CL32 | 118.5° | 120.0° |
| C28 | C29 | H51 | 120.9° | 119.8° |
| C26 | C33 | N34 | 176.8° | 180.0° |
| H36 | C01 | H35 | 109.5° | 109.8° |
| H39 | C06 | H40 | 109.5° | 109.8° |
| H47 | C23 | H48 | 109.5° | 109.4° |
| H37 | C03 | H38 | 109.4° | 110.3° |
| H42 | C08 | H41 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C20 | 174.4° | 180.0° |
| N02 | C01 | C04 | H36 | 119.5° | 119.6° |
| N02 | C01 | C04 | H35 | 119.6° | 119.5° |
| C01 | N02 | C03 | C05 | 19.5° | 23.7° |
| N02 | C01 | C04 | C05 | 21.5° | 19.2° |
| N02 | C01 | C04 | C08 | 132.2° | 88.7° |
| C01 | N02 | C20 | O21 | 16.0° | 0.1° |
| C01 | N02 | C20 | O22 | 174.0° | 180.0° |
| N02 | C01 | H36 | H35 | 121.3° | 120.8° |
| N02 | C01 | C04 | H30 | 97.5° | 142.9° |
| C01 | N02 | C03 | H37 | 99.5° | 95.3° |
| C01 | N02 | C03 | H38 | 138.5° | 142.7° |
| C03 | N02 | C01 | C04 | 0.9° | 2.5° |
| N02 | C03 | C05 | H37 | 119.1° | 119.0° |
| N02 | C03 | C05 | H38 | 119.0° | 119.0° |
| N02 | C03 | C05 | C04 | 33.8° | 34.7° |
| N02 | C03 | C05 | C06 | 80.3° | 143.5° |
| C03 | N02 | C20 | O21 | 158.4° | 180.0° |
| C03 | N02 | C20 | O22 | 0.3° | 0.0° |
| C03 | N02 | C01 | H36 | 118.7° | 122.1° |
| C03 | N02 | C01 | H35 | 120.5° | 117.0° |
| N02 | C03 | C05 | H31 | 154.2° | 88.6° |
| N02 | C03 | H37 | H38 | 122.8° | 122.0° |
| C01 | C04 | C05 | C03 | 33.6° | 32.3° |
| C01 | C04 | C05 | C08 | 123.3° | 113.1° |
| C01 | C04 | C05 | H30 | 118.5° | 123.4° |
| C01 | C04 | C05 | C06 | 88.2° | 145.3° |
| C01 | C04 | C08 | H30 | 130.2° | 128.0° |
| C01 | C04 | C08 | N07 | 70.6° | 143.5° |
| C04 | C01 | N02 | C20 | 175.1° | 177.4° |
| C04 | C01 | H36 | H35 | 121.3° | 120.8° |
| C01 | C04 | C05 | H31 | 153.6° | 91.2° |
| C01 | C04 | C08 | H42 | 48.9° | 24.5° |
| C01 | C04 | C08 | H41 | 170.0° | 97.5° |
| C03 | C05 | C04 | C06 | 121.8° | 113.0° |
| C03 | C05 | C04 | H31 | 119.9° | 123.5° |
| C03 | C05 | C06 | H31 | 125.7° | 128.4° |
| C03 | C05 | C06 | N07 | 134.6° | 88.8° |
| C03 | C05 | C04 | C08 | 156.9° | 80.8° |
| C05 | C03 | N02 | C20 | 166.1° | 156.2° |
| C03 | C05 | C04 | H30 | 84.9° | 155.7° |
| C03 | C05 | C06 | H39 | 105.4° | 151.6° |
| C03 | C05 | C06 | H40 | 14.7° | 30.8° |
| C05 | C03 | H37 | H38 | 122.8° | 122.0° |
| C04 | C05 | C06 | H31 | 118.8° | 123.7° |
| C04 | C05 | C06 | N07 | 19.1° | 19.2° |
| C05 | C04 | C08 | H30 | 118.7° | 123.2° |
| C05 | C04 | C08 | N07 | 40.5° | 34.6° |
| C05 | C04 | C01 | H36 | 98.0° | 100.4° |
| C05 | C04 | C01 | H35 | 141.1° | 138.8° |
| C04 | C05 | C06 | H39 | 139.1° | 100.4° |
| C04 | C05 | C06 | H40 | 100.8° | 138.7° |
| C04 | C05 | C03 | H37 | 85.3° | 84.3° |
| C04 | C05 | C03 | H38 | 152.8° | 153.7° |
| C05 | C04 | C08 | H42 | 159.9° | 84.4° |
| C05 | C04 | C08 | H41 | 78.9° | 153.7° |
| C05 | C06 | N07 | H39 | 119.9° | 119.6° |
| C05 | C06 | N07 | H40 | 119.9° | 119.6° |
| C06 | C05 | C04 | C08 | 35.1° | 32.2° |
| C05 | C06 | N07 | C08 | 6.0° | 2.6° |
| C05 | C06 | N07 | C09 | 173.4° | 177.4° |
| C06 | C05 | C04 | H30 | 153.3° | 91.3° |
| C05 | C06 | H39 | H40 | 120.3° | 120.8° |
| C06 | C05 | C03 | H37 | 160.7° | 24.5° |
| C06 | C05 | C03 | H38 | 38.8° | 97.5° |
| C06 | N07 | C08 | C04 | 28.4° | 23.7° |
| C06 | N07 | C08 | C09 | 179.4° | 180.0° |
| C06 | N07 | C09 | C10 | 1.8° | 176.3° |
| C06 | N07 | C09 | O11 | 178.9° | 3.8° |
| N07 | C06 | C05 | H31 | 99.7° | 142.9° |
| N07 | C06 | H39 | H40 | 120.3° | 120.8° |
| C06 | N07 | C08 | H42 | 147.9° | 95.3° |
| C06 | N07 | C08 | H41 | 91.0° | 142.8° |
| C04 | C08 | N07 | H42 | 119.4° | 119.0° |
| C04 | C08 | N07 | H41 | 119.4° | 119.0° |
| C04 | C08 | N07 | C09 | 151.0° | 156.2° |
| C08 | C04 | C01 | H36 | 12.6° | 151.6° |
| C08 | C04 | C01 | H35 | 108.2° | 30.8° |
| C08 | C04 | C05 | H31 | 83.1° | 155.7° |
| C04 | C08 | H42 | H41 | 121.7° | 121.9° |
| C08 | N07 | C09 | C10 | 177.4° | 3.7° |
| C08 | N07 | C09 | O11 | 0.3° | 176.3° |
| N07 | C08 | C04 | H30 | 159.2° | 88.5° |
| C08 | N07 | C06 | H39 | 113.9° | 122.2° |
| C08 | N07 | C06 | H40 | 125.9° | 117.0° |
| N07 | C08 | H42 | H41 | 121.7° | 122.0° |
| N07 | C09 | C10 | O11 | 177.1° | 180.0° |
| N07 | C09 | C10 | C12 | 34.8° | 152.4° |
| N07 | C09 | C10 | C14 | 142.4° | 27.9° |
| C09 | N07 | C06 | H39 | 66.7° | 57.8° |
| C09 | N07 | C06 | H40 | 53.5° | 63.0° |
| C09 | N07 | C08 | H42 | 31.5° | 84.8° |
| C09 | N07 | C08 | H41 | 89.6° | 37.2° |
| C09 | C10 | C12 | C14 | 177.2° | 179.7° |
| C09 | C10 | C12 | C13 | 177.6° | 179.8° |
| C09 | C10 | C14 | C15 | 178.6° | 179.7° |
| C09 | C10 | C12 | H43 | 2.4° | 0.3° |
| C09 | C10 | C14 | H45 | 1.4° | 0.3° |
| O11 | C09 | C10 | C12 | 148.0° | 27.6° |
| O11 | C09 | C10 | C14 | 34.8° | 152.1° |
| C10 | C12 | C13 | H43 | 180.0° | 179.9° |
| C12 | C10 | C14 | C15 | 1.3° | 0.0° |
| C10 | C12 | C13 | C16 | 0.7° | 0.1° |
| C10 | C12 | C13 | H44 | 179.3° | 180.0° |
| C12 | C10 | C14 | H45 | 178.7° | 179.9° |
| C13 | C12 | C10 | C14 | 0.4° | 0.1° |
| C12 | C13 | C16 | H44 | 180.0° | 179.9° |
| C12 | C13 | C16 | C15 | 0.9° | 0.0° |
| C12 | C13 | C16 | N17 | 178.9° | 179.9° |
| C10 | C14 | C15 | H45 | 180.0° | 180.0° |
| C10 | C14 | C15 | C16 | 1.1° | 0.0° |
| C10 | C14 | C15 | N19 | 179.1° | 179.9° |
| C14 | C10 | C12 | H43 | 179.6° | 180.0° |
| C14 | C15 | C16 | C13 | 0.0° | 0.0° |
| C14 | C15 | C16 | N19 | 179.9° | 179.9° |
| C14 | C15 | C16 | N17 | 179.8° | 179.9° |
| C14 | C15 | N19 | N18 | 179.4° | 180.0° |
| C13 | C16 | C15 | N17 | 179.8° | 179.9° |
| C13 | C16 | N17 | N18 | 179.2° | 180.0° |
| C13 | C16 | C15 | N19 | 179.9° | 179.9° |
| C16 | C13 | C12 | H43 | 179.3° | 180.0° |
| C13 | C16 | N17 | H46 | 0.8° | 0.2° |
| C15 | C16 | N17 | N18 | 1.0° | 0.1° |
| C16 | C15 | N19 | N18 | 0.5° | 0.0° |
| C15 | C16 | C13 | H44 | 179.1° | 180.0° |
| C16 | C15 | C14 | H45 | 178.9° | 180.0° |
| C15 | C16 | N17 | H46 | 179.0° | 179.9° |
| C16 | N17 | N18 | H46 | 180.0° | 179.9° |
| N17 | C16 | C15 | N19 | 0.3° | 0.0° |
| C16 | N17 | N18 | N19 | 1.3° | 0.1° |
| N17 | C16 | C13 | H44 | 1.1° | 0.1° |
| N17 | N18 | N19 | C15 | 1.1° | 0.1° |
| N19 | C15 | C14 | H45 | 0.9° | 0.1° |
| N19 | N18 | N17 | H46 | 178.8° | 180.0° |
| N02 | C20 | O21 | O22 | 156.0° | 179.9° |
| N02 | C20 | O22 | C23 | 168.3° | 180.0° |
| C20 | N02 | C01 | H36 | 65.3° | 57.8° |
| C20 | N02 | C01 | H35 | 55.5° | 63.0° |
| C20 | N02 | C03 | H37 | 74.9° | 84.8° |
| C20 | N02 | C03 | H38 | 47.0° | 37.2° |
| O21 | C20 | O22 | C23 | 8.8° | 0.0° |
| C20 | O22 | C23 | C24 | 160.1° | 180.0° |
| C20 | O22 | C23 | H47 | 80.6° | 60.0° |
| C20 | O22 | C23 | H48 | 40.7° | 60.0° |
| O22 | C23 | C24 | H47 | 119.3° | 120.0° |
| O22 | C23 | C24 | H48 | 119.3° | 120.0° |
| O22 | C23 | C24 | C25 | 37.1° | 90.0° |
| O22 | C23 | C24 | C29 | 140.1° | 90.3° |
| O22 | C23 | H47 | H48 | 121.9° | 120.0° |
| C23 | C24 | C25 | C29 | 177.2° | 179.7° |
| C23 | C24 | C25 | C26 | 179.0° | 180.0° |
| C23 | C24 | C29 | C28 | 179.5° | 179.7° |
| C24 | C23 | H47 | H48 | 121.9° | 120.0° |
| C23 | C24 | C25 | H49 | 1.0° | 0.0° |
| C23 | C24 | C29 | H51 | 0.5° | 0.0° |
| C24 | C25 | C26 | H49 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 1.3° | 0.0° |
| C25 | C24 | C29 | C28 | 3.3° | 0.6° |
| C24 | C25 | C26 | C33 | 176.8° | 180.0° |
| C25 | C24 | C23 | H47 | 156.4° | 150.0° |
| C25 | C24 | C23 | H48 | 82.3° | 30.0° |
| C25 | C24 | C29 | H51 | 176.7° | 179.7° |
| C25 | C26 | C27 | C33 | 178.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.5° | 0.0° |
| C26 | C25 | C24 | C29 | 3.8° | 0.3° |
| C25 | C26 | C33 | N34 | 85.2° | 151.3° |
| C25 | C26 | C27 | H50 | 178.5° | 180.0° |
| C26 | C27 | C28 | H50 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.9° | 0.3° |
| C26 | C27 | C28 | CL32 | 173.9° | 180.0° |
| C27 | C26 | C33 | N34 | 96.9° | 28.7° |
| C27 | C26 | C25 | H49 | 178.7° | 180.0° |
| C27 | C28 | C29 | C24 | 0.5° | 0.6° |
| C27 | C28 | C29 | CL32 | 175.8° | 179.7° |
| C28 | C27 | C26 | C33 | 179.5° | 180.0° |
| C27 | C28 | C29 | H51 | 179.5° | 179.7° |
| C24 | C29 | C28 | H51 | 180.0° | 179.6° |
| C24 | C29 | C28 | CL32 | 176.3° | 179.7° |
| C29 | C24 | C23 | H47 | 20.8° | 29.7° |
| C29 | C24 | C23 | H48 | 100.5° | 149.7° |
| C29 | C24 | C25 | H49 | 176.2° | 179.7° |
| C29 | C28 | C27 | H50 | 178.0° | 179.7° |
| CL32 | C28 | C27 | H50 | 6.1° | 0.0° |
| CL32 | C28 | C29 | H51 | 3.7° | 0.0° |
| C33 | C26 | C25 | H49 | 3.2° | 0.0° |
| C33 | C26 | C27 | H50 | 0.5° | 0.0° |
| H36 | C01 | C04 | H30 | 142.9° | 23.2° |
| H35 | C01 | C04 | H30 | 22.0° | 97.6° |
| H30 | C04 | C05 | H31 | 35.1° | 32.2° |
| H30 | C04 | C08 | H42 | 81.4° | 152.4° |
| H30 | C04 | C08 | H41 | 39.8° | 30.5° |
| H31 | C05 | C06 | H39 | 20.2° | 23.3° |
| H31 | C05 | C06 | H40 | 140.4° | 97.5° |
| H31 | C05 | C03 | H37 | 35.1° | 152.4° |
| H31 | C05 | C03 | H38 | 86.8° | 30.4° |
| H44 | C13 | C12 | H43 | 0.7° | 0.1° |
