XW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.47Å | |
| C1 | C4 | sing | 1.47Å | 1.47Å | |
| C1 | N6 | sing | 1.36Å | 1.30Å | |
| N2 | C3 | sing | 1.36Å | 1.32Å | |
| N2 | N5 | sing | 1.40Å | 1.39Å | |
| C3 | C15 | sing | 1.51Å | 1.50Å | |
| C4 | N5 | sing | 1.35Å | 1.39Å | |
| C4 | O19 | doub | 1.22Å | 1.20Å | |
| N6 | N12 | doub | 1.29Å | 1.33Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | F23 | sing | 1.40Å | 1.34Å | |
| C7 | F24 | sing | 1.40Å | 1.33Å | |
| C7 | F25 | sing | 1.40Å | 1.30Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | F26 | sing | 1.40Å | 1.41Å | |
| C8 | F27 | sing | 1.40Å | 1.32Å | |
| C8 | F28 | sing | 1.40Å | 1.38Å | |
| N9 | C21 | sing | 1.47Å | 1.47Å | |
| N9 | C13 | sing | 1.35Å | 1.44Å | |
| N9 | C20 | sing | 1.47Å | 1.48Å | |
| C10 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| N12 | C16 | sing | 1.37Å | 1.42Å | |
| C13 | O22 | doub | 1.21Å | 1.27Å | |
| C13 | C31 | sing | 1.51Å | 1.53Å | |
| C15 | C29 | sing | 1.53Å | 1.54Å | |
| C15 | C30 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C29 | sing | 1.53Å | 1.53Å | |
| C21 | C30 | sing | 1.53Å | 1.53Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 105.9° | 106.5° |
| C3 | C1 | N6 | 126.2° | 126.7° |
| C1 | C3 | N2 | 108.7° | 108.4° |
| C1 | C3 | C15 | 129.4° | 125.8° |
| C4 | C1 | N6 | 127.8° | 126.8° |
| C1 | C4 | N5 | 103.7° | 106.7° |
| C1 | C4 | O19 | 130.4° | 126.7° |
| C1 | N6 | N12 | 116.7° | 120.1° |
| C3 | N2 | N5 | 109.3° | 109.7° |
| N2 | C3 | C15 | 121.8° | 125.8° |
| C3 | N2 | H1 | 109.5° | 125.1° |
| N2 | N5 | C4 | 112.3° | 108.7° |
| N2 | N5 | H33 | 123.9° | 125.6° |
| N5 | N2 | H1 | 109.5° | 125.1° |
| C3 | C15 | C29 | 108.6° | 109.4° |
| C3 | C15 | C30 | 112.1° | 109.4° |
| C3 | C15 | H35 | 109.1° | 109.5° |
| N5 | C4 | O19 | 125.8° | 126.7° |
| C4 | N5 | H33 | 123.8° | 125.7° |
| N6 | N12 | C16 | 111.8° | 120.0° |
| C10 | C7 | F23 | 111.9° | 109.5° |
| C10 | C7 | F24 | 117.4° | 109.4° |
| C10 | C7 | F25 | 114.8° | 109.5° |
| C7 | C10 | C17 | 114.9° | 119.9° |
| C7 | C10 | C14 | 123.1° | 120.0° |
| F23 | C7 | F24 | 100.2° | 109.5° |
| F23 | C7 | F25 | 102.3° | 109.5° |
| F24 | C7 | F25 | 108.3° | 109.5° |
| C11 | C8 | F26 | 116.8° | 109.5° |
| C11 | C8 | F27 | 110.4° | 109.5° |
| C11 | C8 | F28 | 113.2° | 109.5° |
| C8 | C11 | C18 | 116.3° | 119.9° |
| C8 | C11 | C14 | 123.0° | 119.9° |
| F26 | C8 | F27 | 99.0° | 109.5° |
| F26 | C8 | F28 | 105.6° | 109.5° |
| F27 | C8 | F28 | 110.9° | 109.4° |
| C21 | N9 | C13 | 121.5° | 120.7° |
| C21 | N9 | C20 | 113.5° | 118.7° |
| N9 | C21 | C30 | 111.4° | 108.8° |
| N9 | C21 | H41 | 109.0° | 109.6° |
| N9 | C21 | H40 | 109.0° | 109.7° |
| C13 | N9 | C20 | 123.4° | 120.7° |
| N9 | C13 | O22 | 120.6° | 120.0° |
| N9 | C13 | C31 | 120.3° | 120.0° |
| N9 | C20 | C29 | 110.2° | 108.8° |
| N9 | C20 | H38 | 109.3° | 109.6° |
| N9 | C20 | H39 | 109.3° | 109.7° |
| C17 | C10 | C14 | 122.0° | 120.1° |
| C10 | C17 | C16 | 118.0° | 119.8° |
| C10 | C17 | H36 | 121.0° | 120.1° |
| C10 | C14 | C11 | 117.8° | 120.4° |
| C10 | C14 | H34 | 121.1° | 119.8° |
| C18 | C11 | C14 | 120.7° | 120.1° |
| C11 | C18 | C16 | 117.6° | 119.9° |
| C11 | C18 | H37 | 121.2° | 120.0° |
| C11 | C14 | H34 | 121.1° | 119.8° |
| N12 | C16 | C17 | 116.3° | 120.1° |
| N12 | C16 | C18 | 119.9° | 120.2° |
| O22 | C13 | C31 | 119.1° | 120.0° |
| C13 | C31 | H46 | 109.5° | 109.4° |
| C13 | C31 | H47 | 109.5° | 109.5° |
| C13 | C31 | H48 | 109.5° | 109.5° |
| C29 | C15 | C30 | 109.5° | 109.5° |
| C15 | C29 | C20 | 111.3° | 109.3° |
| C29 | C15 | H35 | 108.6° | 109.5° |
| C15 | C29 | H43 | 109.0° | 109.5° |
| C15 | C29 | H42 | 109.0° | 109.5° |
| C15 | C30 | C21 | 109.8° | 109.3° |
| C30 | C15 | H35 | 108.9° | 109.4° |
| C15 | C30 | H44 | 109.4° | 109.5° |
| C15 | C30 | H45 | 109.4° | 109.5° |
| C17 | C16 | C18 | 123.8° | 119.7° |
| C16 | C17 | H36 | 121.0° | 120.1° |
| C16 | C18 | H37 | 121.2° | 120.1° |
| C29 | C20 | H38 | 109.3° | 109.5° |
| C29 | C20 | H39 | 109.3° | 109.6° |
| C20 | C29 | H43 | 109.0° | 109.5° |
| C20 | C29 | H42 | 109.0° | 109.5° |
| C30 | C21 | H41 | 109.0° | 109.6° |
| C30 | C21 | H40 | 109.0° | 109.6° |
| C21 | C30 | H44 | 109.4° | 109.5° |
| C21 | C30 | H45 | 109.4° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.6° |
| H41 | C21 | H40 | 109.5° | 109.5° |
| H43 | C29 | H42 | 109.5° | 109.6° |
| H44 | C30 | H45 | 109.5° | 109.5° |
| H46 | C31 | H47 | 109.5° | 109.5° |
| H46 | C31 | H48 | 109.4° | 109.5° |
| H47 | C31 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | N6 | 177.9° | 179.8° |
| C1 | C3 | N2 | C15 | 177.3° | 180.0° |
| C1 | C3 | N2 | N5 | 0.1° | 0.0° |
| C3 | C1 | C4 | N5 | 1.8° | 0.0° |
| C3 | C1 | C4 | O19 | 179.1° | 180.0° |
| C3 | C1 | N6 | N12 | 175.1° | 0.1° |
| C1 | C3 | C15 | C29 | 169.3° | 120.0° |
| C1 | C3 | C15 | C30 | 69.6° | 120.0° |
| C1 | C3 | C15 | H35 | 51.1° | 0.0° |
| C1 | C3 | N2 | H1 | 120.0° | 180.0° |
| C4 | C1 | C3 | N2 | 1.1° | 0.0° |
| C1 | C4 | N5 | N2 | 1.9° | 0.0° |
| C4 | C1 | C3 | C15 | 175.9° | 180.0° |
| C1 | C4 | N5 | O19 | 177.5° | 180.0° |
| C4 | C1 | N6 | N12 | 7.3° | 179.7° |
| C1 | C4 | N5 | H33 | 178.1° | 179.9° |
| N6 | C1 | C3 | N2 | 179.1° | 179.8° |
| N6 | C1 | C3 | C15 | 2.0° | 0.2° |
| N6 | C1 | C4 | N5 | 179.7° | 179.8° |
| N6 | C1 | C4 | O19 | 2.9° | 0.2° |
| C1 | N6 | N12 | C16 | 170.0° | 180.0° |
| C3 | N2 | N5 | H1 | 120.0° | 180.0° |
| C3 | N2 | N5 | C4 | 1.3° | 0.0° |
| N2 | C3 | C15 | C29 | 7.4° | 60.0° |
| N2 | C3 | C15 | C30 | 113.7° | 60.1° |
| N2 | C3 | C15 | H35 | 125.6° | 180.0° |
| C3 | N2 | N5 | H33 | 178.7° | 179.9° |
| N5 | N2 | C3 | C15 | 177.4° | 180.0° |
| N2 | N5 | C4 | H33 | 180.0° | 179.9° |
| N2 | N5 | C4 | O19 | 179.5° | 180.0° |
| C3 | C15 | C29 | C30 | 122.7° | 120.0° |
| C3 | C15 | C29 | H35 | 118.5° | 120.0° |
| C3 | C15 | C30 | H35 | 120.8° | 119.9° |
| C3 | C15 | C29 | C20 | 179.1° | 178.6° |
| C3 | C15 | C30 | C21 | 177.0° | 178.6° |
| C3 | C15 | C29 | H43 | 60.7° | 58.8° |
| C3 | C15 | C29 | H42 | 58.8° | 61.4° |
| C3 | C15 | C30 | H44 | 56.9° | 61.4° |
| C3 | C15 | C30 | H45 | 63.0° | 58.6° |
| C15 | C3 | N2 | H1 | 62.6° | 0.0° |
| C4 | N5 | N2 | H1 | 121.3° | 180.0° |
| O19 | C4 | N5 | H33 | 0.5° | 0.1° |
| N6 | N12 | C16 | C17 | 150.8° | 180.0° |
| N6 | N12 | C16 | C18 | 26.8° | 0.0° |
| C10 | C7 | F23 | F24 | 125.2° | 120.0° |
| C10 | C7 | F23 | F25 | 123.4° | 120.0° |
| C10 | C7 | F24 | F25 | 132.0° | 120.0° |
| C7 | C10 | C17 | C14 | 178.0° | 179.8° |
| C7 | C10 | C14 | C11 | 178.7° | 179.8° |
| C7 | C10 | C17 | C16 | 179.2° | 179.7° |
| C7 | C10 | C17 | H36 | 0.8° | 0.2° |
| C7 | C10 | C14 | H34 | 1.3° | 0.2° |
| F23 | C7 | F24 | F25 | 106.6° | 120.0° |
| F23 | C7 | C10 | C17 | 71.7° | 0.1° |
| F23 | C7 | C10 | C14 | 106.3° | 179.7° |
| F24 | C7 | C10 | C17 | 43.3° | 120.1° |
| F24 | C7 | C10 | C14 | 138.7° | 59.7° |
| F25 | C7 | C10 | C17 | 172.4° | 120.0° |
| F25 | C7 | C10 | C14 | 9.7° | 60.3° |
| C11 | C8 | F26 | F27 | 118.4° | 120.0° |
| C11 | C8 | F26 | F28 | 126.8° | 120.0° |
| C11 | C8 | F27 | F28 | 126.3° | 120.0° |
| C8 | C11 | C14 | C10 | 178.3° | 180.0° |
| C8 | C11 | C18 | C14 | 177.1° | 180.0° |
| C8 | C11 | C18 | C16 | 179.4° | 180.0° |
| C8 | C11 | C18 | H37 | 0.6° | 0.0° |
| C8 | C11 | C14 | H34 | 1.6° | 0.0° |
| F26 | C8 | F27 | F28 | 110.6° | 119.9° |
| F26 | C8 | C11 | C18 | 26.5° | 0.0° |
| F26 | C8 | C11 | C14 | 150.6° | 180.0° |
| F27 | C8 | C11 | C18 | 138.5° | 120.0° |
| F27 | C8 | C11 | C14 | 38.6° | 60.0° |
| F28 | C8 | C11 | C18 | 96.5° | 120.0° |
| F28 | C8 | C11 | C14 | 86.4° | 60.0° |
| C21 | N9 | C13 | C20 | 164.8° | 180.0° |
| C21 | N9 | C13 | O22 | 24.4° | 0.0° |
| C21 | N9 | C13 | C31 | 155.8° | 180.0° |
| N9 | C21 | C30 | C15 | 56.9° | 54.7° |
| C21 | N9 | C20 | C29 | 55.5° | 53.7° |
| N9 | C21 | C30 | H41 | 120.3° | 119.8° |
| N9 | C21 | C30 | H40 | 120.3° | 119.9° |
| C21 | N9 | C20 | H38 | 175.7° | 173.4° |
| C21 | N9 | C20 | H39 | 64.6° | 66.2° |
| N9 | C21 | H41 | H40 | 119.1° | 120.4° |
| N9 | C21 | C30 | H44 | 63.2° | 65.3° |
| N9 | C21 | C30 | H45 | 177.0° | 174.7° |
| N9 | C13 | O22 | C31 | 179.8° | 179.9° |
| C13 | N9 | C20 | C29 | 110.3° | 126.4° |
| C13 | N9 | C21 | C30 | 109.1° | 126.4° |
| C13 | N9 | C20 | H38 | 9.8° | 6.6° |
| C13 | N9 | C20 | H39 | 129.6° | 113.7° |
| C13 | N9 | C21 | H41 | 130.6° | 113.8° |
| C13 | N9 | C21 | H40 | 11.2° | 6.5° |
| N9 | C13 | C31 | H46 | 179.8° | 180.0° |
| N9 | C13 | C31 | H47 | 59.8° | 60.0° |
| N9 | C13 | C31 | H48 | 60.2° | 60.0° |
| C20 | N9 | C13 | O22 | 170.9° | 180.0° |
| C20 | N9 | C13 | C31 | 9.0° | 0.0° |
| N9 | C20 | C29 | C15 | 54.9° | 54.7° |
| N9 | C20 | C29 | H38 | 120.1° | 119.8° |
| N9 | C20 | C29 | H39 | 120.1° | 120.0° |
| C20 | N9 | C21 | C30 | 57.0° | 53.6° |
| N9 | C20 | H38 | H39 | 119.7° | 120.5° |
| C20 | N9 | C21 | H41 | 63.3° | 66.2° |
| C20 | N9 | C21 | H40 | 177.3° | 173.5° |
| N9 | C20 | C29 | H43 | 175.1° | 174.5° |
| N9 | C20 | C29 | H42 | 65.4° | 65.3° |
| C17 | C10 | C14 | C11 | 0.9° | 0.0° |
| C10 | C17 | C16 | N12 | 179.7° | 179.9° |
| C10 | C17 | C16 | H36 | 180.0° | 179.9° |
| C10 | C17 | C16 | C18 | 2.2° | 0.0° |
| C17 | C10 | C14 | H34 | 179.1° | 180.0° |
| C10 | C14 | C11 | C18 | 1.4° | 0.0° |
| C10 | C14 | C11 | H34 | 180.0° | 180.0° |
| C14 | C10 | C17 | C16 | 1.2° | 0.0° |
| C14 | C10 | C17 | H36 | 178.8° | 180.0° |
| C11 | C18 | C16 | N12 | 179.8° | 180.0° |
| C11 | C18 | C16 | C17 | 2.8° | 0.0° |
| C11 | C18 | C16 | H37 | 180.0° | 180.0° |
| C18 | C11 | C14 | H34 | 178.5° | 180.0° |
| C14 | C11 | C18 | C16 | 2.3° | 0.1° |
| C14 | C11 | C18 | H37 | 177.7° | 180.0° |
| N12 | C16 | C17 | C18 | 177.5° | 180.0° |
| N12 | C16 | C17 | H36 | 0.3° | 0.0° |
| N12 | C16 | C18 | H37 | 0.2° | 0.0° |
| O22 | C13 | C31 | H46 | 0.0° | 0.0° |
| O22 | C13 | C31 | H47 | 120.0° | 120.0° |
| O22 | C13 | C31 | H48 | 120.0° | 120.0° |
| C13 | C31 | H46 | H47 | 120.0° | 120.0° |
| C13 | C31 | H46 | H48 | 120.0° | 120.0° |
| C13 | C31 | H47 | H48 | 120.0° | 120.0° |
| C29 | C15 | C30 | H35 | 118.6° | 120.1° |
| C15 | C29 | C20 | H43 | 120.3° | 119.9° |
| C15 | C29 | C20 | H42 | 120.2° | 120.0° |
| C29 | C15 | C30 | C21 | 56.4° | 61.4° |
| C15 | C29 | C20 | H38 | 175.0° | 174.5° |
| C15 | C29 | C20 | H39 | 65.3° | 65.3° |
| C15 | C29 | H43 | H42 | 119.2° | 120.2° |
| C29 | C15 | C30 | H44 | 63.7° | 58.6° |
| C29 | C15 | C30 | H45 | 176.4° | 178.6° |
| C30 | C15 | C29 | C20 | 56.3° | 61.4° |
| C15 | C30 | C21 | H44 | 120.0° | 120.0° |
| C15 | C30 | C21 | H45 | 120.1° | 120.0° |
| C15 | C30 | C21 | H41 | 63.4° | 65.2° |
| C15 | C30 | C21 | H40 | 177.2° | 174.6° |
| C30 | C15 | C29 | H43 | 176.6° | 178.8° |
| C30 | C15 | C29 | H42 | 63.9° | 58.6° |
| C15 | C30 | H44 | H45 | 119.8° | 120.1° |
| C17 | C16 | C18 | H37 | 177.2° | 180.0° |
| C18 | C16 | C17 | H36 | 177.8° | 180.0° |
| C20 | C29 | C15 | H35 | 62.4° | 58.6° |
| C29 | C20 | H38 | H39 | 119.6° | 120.3° |
| C20 | C29 | H43 | H42 | 119.2° | 120.1° |
| C21 | C30 | C15 | H35 | 62.2° | 58.6° |
| C30 | C21 | H41 | H40 | 119.1° | 120.3° |
| C21 | C30 | H44 | H45 | 119.8° | 120.1° |
| H35 | C15 | C29 | H43 | 57.9° | 61.2° |
| H35 | C15 | C29 | H42 | 177.4° | 178.6° |
| H35 | C15 | C30 | H44 | 177.7° | 178.7° |
| H35 | C15 | C30 | H45 | 57.9° | 61.3° |
| H38 | C20 | C29 | H43 | 64.8° | 65.7° |
| H38 | C20 | C29 | H42 | 54.7° | 54.5° |
| H39 | C20 | C29 | H43 | 55.0° | 54.6° |
| H39 | C20 | C29 | H42 | 174.5° | 174.7° |
| H41 | C21 | C30 | H44 | 176.5° | 174.9° |
| H41 | C21 | C30 | H45 | 56.7° | 54.8° |
| H40 | C21 | C30 | H44 | 57.1° | 54.6° |
| H40 | C21 | C30 | H45 | 62.7° | 65.5° |
| H33 | N5 | N2 | H1 | 58.7° | 0.0° |
| H46 | C31 | H47 | H48 | 120.0° | 120.0° |
