XR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | doub | 1.31Å | 1.40Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.36Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.33Å | Aromatic |
| N4 | C7 | sing | 1.46Å | 1.44Å | |
| N5 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | F12 | sing | 1.40Å | 1.31Å | |
| C11 | F13 | sing | 1.40Å | 1.33Å | |
| C11 | F14 | sing | 1.40Å | 1.30Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.47Å | 1.49Å | |
| C18 | C19 | doub | 1.35Å | 1.31Å | |
| C19 | C20 | sing | 1.46Å | 1.48Å | |
| C20 | N21 | sing | 1.35Å | 1.37Å | |
| C20 | O32 | doub | 1.22Å | 1.27Å | |
| N21 | C22 | sing | 1.47Å | 1.50Å | |
| N21 | C31 | sing | 1.46Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | O24 | sing | 1.43Å | 1.46Å | |
| O24 | C25 | sing | 1.36Å | 1.36Å | |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C16 | H40 | sing | 1.08Å | 1.08Å | |
| C18 | H41 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C1 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H36 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C9 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 127.1° | 126.5° |
| C1 | C2 | N6 | 125.1° | 126.6° |
| C2 | C1 | H35 | 109.5° | 109.5° |
| C2 | C1 | H33 | 109.4° | 109.5° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| N3 | C2 | N6 | 107.8° | 106.9° |
| C2 | N3 | N4 | 102.3° | 107.9° |
| C2 | N6 | N5 | 108.6° | 107.3° |
| N3 | N4 | N5 | 114.0° | 109.1° |
| N3 | N4 | C7 | 122.2° | 125.5° |
| N5 | N4 | C7 | 123.8° | 125.4° |
| N4 | N5 | N6 | 107.3° | 108.8° |
| N4 | C7 | C8 | 110.5° | 109.5° |
| N4 | C7 | H36 | 109.2° | 109.5° |
| N4 | C7 | H37 | 109.2° | 109.5° |
| C7 | C8 | C9 | 118.1° | 120.1° |
| C7 | C8 | C17 | 121.6° | 120.1° |
| C8 | C7 | H36 | 109.2° | 109.5° |
| C8 | C7 | H37 | 109.2° | 109.4° |
| C9 | C8 | C17 | 119.9° | 119.8° |
| C8 | C9 | C10 | 118.4° | 120.2° |
| C8 | C9 | H38 | 120.8° | 119.9° |
| C8 | C17 | C16 | 119.6° | 119.6° |
| C8 | C17 | C18 | 122.2° | 120.2° |
| C9 | C10 | C11 | 120.2° | 119.8° |
| C9 | C10 | C15 | 122.5° | 120.4° |
| C10 | C9 | H38 | 120.8° | 119.9° |
| C11 | C10 | C15 | 117.3° | 119.9° |
| C10 | C11 | F12 | 115.5° | 109.4° |
| C10 | C11 | F13 | 115.9° | 109.5° |
| C10 | C11 | F14 | 114.9° | 109.5° |
| C10 | C15 | C16 | 117.3° | 120.1° |
| C10 | C15 | H39 | 121.4° | 119.9° |
| F12 | C11 | F13 | 100.1° | 109.5° |
| F12 | C11 | F14 | 103.3° | 109.5° |
| F13 | C11 | F14 | 105.2° | 109.5° |
| C15 | C16 | C17 | 122.3° | 119.9° |
| C16 | C15 | H39 | 121.3° | 119.9° |
| C15 | C16 | H40 | 118.9° | 120.1° |
| C16 | C17 | C18 | 118.1° | 120.2° |
| C17 | C16 | H40 | 118.9° | 120.0° |
| C17 | C18 | C19 | 122.0° | 120.0° |
| C17 | C18 | H41 | 119.0° | 120.0° |
| C18 | C19 | C20 | 118.5° | 120.0° |
| C19 | C18 | H41 | 119.0° | 120.0° |
| C18 | C19 | H42 | 120.7° | 120.0° |
| C19 | C20 | N21 | 118.2° | 120.0° |
| C19 | C20 | O32 | 122.6° | 120.0° |
| C20 | C19 | H42 | 120.7° | 120.0° |
| N21 | C20 | O32 | 119.1° | 120.0° |
| C20 | N21 | C22 | 120.7° | 120.0° |
| C20 | N21 | C31 | 123.2° | 120.0° |
| C22 | N21 | C31 | 116.1° | 120.0° |
| N21 | C22 | C23 | 110.6° | 109.4° |
| N21 | C22 | H44 | 109.2° | 109.4° |
| N21 | C22 | H43 | 109.2° | 109.4° |
| N21 | C31 | H52 | 109.5° | 109.4° |
| N21 | C31 | H54 | 109.4° | 109.5° |
| N21 | C31 | H53 | 109.5° | 109.5° |
| C22 | C23 | O24 | 102.9° | 109.5° |
| C23 | C22 | H44 | 109.2° | 109.5° |
| C23 | C22 | H43 | 109.2° | 109.5° |
| C22 | C23 | H46 | 111.1° | 109.4° |
| C22 | C23 | H45 | 111.1° | 109.5° |
| C23 | O24 | C25 | 118.6° | 117.0° |
| O24 | C23 | H46 | 111.1° | 109.5° |
| O24 | C23 | H45 | 111.1° | 109.5° |
| O24 | C25 | C26 | 112.3° | 120.0° |
| O24 | C25 | C30 | 125.6° | 120.1° |
| C26 | C25 | C30 | 122.0° | 119.9° |
| C25 | C26 | C27 | 120.7° | 119.9° |
| C25 | C26 | H47 | 119.6° | 120.0° |
| C25 | C30 | C29 | 116.5° | 120.0° |
| C25 | C30 | H51 | 121.8° | 120.0° |
| C26 | C27 | C28 | 119.1° | 120.0° |
| C27 | C26 | H47 | 119.7° | 120.1° |
| C26 | C27 | H48 | 120.5° | 119.9° |
| C27 | C28 | C29 | 118.7° | 120.1° |
| C28 | C27 | H48 | 120.4° | 120.0° |
| C27 | C28 | H49 | 120.6° | 119.9° |
| C28 | C29 | C30 | 123.1° | 120.0° |
| C29 | C28 | H49 | 120.7° | 119.9° |
| C28 | C29 | H50 | 118.5° | 120.0° |
| C30 | C29 | H50 | 118.5° | 120.0° |
| C29 | C30 | H51 | 121.7° | 120.0° |
| H44 | C22 | H43 | 109.4° | 109.6° |
| H46 | C23 | H45 | 109.5° | 109.5° |
| H35 | C1 | H33 | 109.5° | 109.5° |
| H35 | C1 | H34 | 109.5° | 109.5° |
| H33 | C1 | H34 | 109.5° | 109.5° |
| H36 | C7 | H37 | 109.5° | 109.4° |
| H52 | C31 | H54 | 109.5° | 109.5° |
| H52 | C31 | H53 | 109.5° | 109.5° |
| H54 | C31 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | N6 | 179.3° | 179.8° |
| C1 | C2 | N3 | N4 | 178.8° | 180.0° |
| C1 | C2 | N6 | N5 | 179.2° | 179.8° |
| C2 | C1 | H35 | H33 | 120.0° | 120.0° |
| C2 | C1 | H35 | H34 | 120.0° | 120.0° |
| C2 | C1 | H33 | H34 | 120.0° | 120.0° |
| C2 | N3 | N4 | N5 | 0.8° | 0.0° |
| C2 | N3 | N4 | C7 | 178.6° | 180.0° |
| N3 | C2 | N6 | N5 | 0.1° | 0.4° |
| N3 | C2 | C1 | H35 | 0.0° | 90.0° |
| N3 | C2 | C1 | H33 | 120.0° | 150.0° |
| N3 | C2 | C1 | H34 | 120.0° | 30.0° |
| N6 | C2 | N3 | N4 | 0.5° | 0.3° |
| C2 | N6 | N5 | N4 | 0.4° | 0.5° |
| N6 | C2 | C1 | H35 | 179.2° | 90.3° |
| N6 | C2 | C1 | H33 | 60.8° | 29.7° |
| N6 | C2 | C1 | H34 | 59.2° | 149.7° |
| N3 | N4 | N5 | C7 | 179.4° | 180.0° |
| N3 | N4 | N5 | N6 | 0.7° | 0.3° |
| N3 | N4 | C7 | C8 | 84.7° | 90.0° |
| N3 | N4 | C7 | H36 | 35.5° | 150.0° |
| N3 | N4 | C7 | H37 | 155.2° | 30.0° |
| N5 | N4 | C7 | C8 | 96.0° | 90.0° |
| N5 | N4 | C7 | H36 | 143.8° | 30.0° |
| N5 | N4 | C7 | H37 | 24.1° | 150.0° |
| C7 | N4 | N5 | N6 | 178.6° | 179.7° |
| N4 | C7 | C8 | H36 | 120.2° | 120.1° |
| N4 | C7 | C8 | H37 | 120.2° | 120.0° |
| N4 | C7 | C8 | C9 | 71.8° | 94.9° |
| N4 | C7 | C8 | C17 | 115.7° | 84.5° |
| N4 | C7 | H36 | H37 | 119.5° | 120.0° |
| C7 | C8 | C9 | C17 | 172.7° | 179.4° |
| C7 | C8 | C9 | C10 | 170.7° | 180.0° |
| C7 | C8 | C17 | C16 | 171.7° | 179.7° |
| C7 | C8 | C17 | C18 | 6.6° | 0.3° |
| C8 | C7 | H36 | H37 | 119.5° | 119.9° |
| C7 | C8 | C9 | H38 | 9.2° | 0.1° |
| C8 | C9 | C10 | H38 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.0° | 179.7° |
| C8 | C9 | C10 | C15 | 1.2° | 0.6° |
| C9 | C8 | C17 | C16 | 0.7° | 0.3° |
| C9 | C8 | C17 | C18 | 179.0° | 179.7° |
| C9 | C8 | C7 | H36 | 168.1° | 145.0° |
| C9 | C8 | C7 | H37 | 48.4° | 25.1° |
| C17 | C8 | C9 | C10 | 1.9° | 0.6° |
| C8 | C17 | C16 | C15 | 1.2° | 0.0° |
| C8 | C17 | C16 | C18 | 178.4° | 180.0° |
| C8 | C17 | C18 | C19 | 69.3° | 180.0° |
| C8 | C17 | C16 | H40 | 178.8° | 180.0° |
| C8 | C17 | C18 | H41 | 110.7° | 0.0° |
| C17 | C8 | C7 | H36 | 4.5° | 35.6° |
| C17 | C8 | C7 | H37 | 124.1° | 155.5° |
| C17 | C8 | C9 | H38 | 178.1° | 179.5° |
| C9 | C10 | C11 | C15 | 179.8° | 179.7° |
| C9 | C10 | C11 | F12 | 133.3° | 179.7° |
| C9 | C10 | C11 | F13 | 110.1° | 60.3° |
| C9 | C10 | C11 | F14 | 13.0° | 59.7° |
| C9 | C10 | C15 | C16 | 0.6° | 0.3° |
| C9 | C10 | C15 | H39 | 179.4° | 179.7° |
| C10 | C11 | F12 | F13 | 125.3° | 120.0° |
| C10 | C11 | F12 | F14 | 126.4° | 120.0° |
| C10 | C11 | F13 | F14 | 128.1° | 120.0° |
| C11 | C10 | C15 | C16 | 179.2° | 180.0° |
| C11 | C10 | C15 | H39 | 0.8° | 0.0° |
| C11 | C10 | C9 | H38 | 1.0° | 0.2° |
| C15 | C10 | C11 | F12 | 46.5° | 0.0° |
| C15 | C10 | C11 | F13 | 70.1° | 120.0° |
| C15 | C10 | C11 | F14 | 166.8° | 120.0° |
| C10 | C15 | C16 | H39 | 180.0° | 180.0° |
| C10 | C15 | C16 | C17 | 1.9° | 0.0° |
| C10 | C15 | C16 | H40 | 178.1° | 180.0° |
| C15 | C10 | C9 | H38 | 178.8° | 179.5° |
| F12 | C11 | F13 | F14 | 106.9° | 120.0° |
| C15 | C16 | C17 | H40 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 177.1° | 180.0° |
| C16 | C17 | C18 | C19 | 112.4° | 0.0° |
| C17 | C16 | C15 | H39 | 178.1° | 180.0° |
| C16 | C17 | C18 | H41 | 67.6° | 180.0° |
| C17 | C18 | C19 | H41 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 178.4° | 179.9° |
| C18 | C17 | C16 | H40 | 2.9° | 0.0° |
| C17 | C18 | C19 | H42 | 1.6° | 0.0° |
| C18 | C19 | C20 | H42 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 178.7° | 180.0° |
| C18 | C19 | C20 | O32 | 1.5° | 0.0° |
| C19 | C20 | N21 | O32 | 177.3° | 179.9° |
| C19 | C20 | N21 | C22 | 179.2° | 180.0° |
| C19 | C20 | N21 | C31 | 0.1° | 0.1° |
| C20 | C19 | C18 | H41 | 1.6° | 0.0° |
| C20 | N21 | C22 | C31 | 179.1° | 180.0° |
| C20 | N21 | C22 | C23 | 86.6° | 90.0° |
| N21 | C20 | C19 | H42 | 1.2° | 0.1° |
| C20 | N21 | C22 | H44 | 33.6° | 30.0° |
| C20 | N21 | C22 | H43 | 153.2° | 150.0° |
| C20 | N21 | C31 | H52 | 180.0° | 90.0° |
| C20 | N21 | C31 | H54 | 60.0° | 150.0° |
| C20 | N21 | C31 | H53 | 60.0° | 30.0° |
| O32 | C20 | N21 | C22 | 1.8° | 0.0° |
| O32 | C20 | N21 | C31 | 177.3° | 180.0° |
| O32 | C20 | C19 | H42 | 178.5° | 180.0° |
| N21 | C22 | C23 | H44 | 120.2° | 120.0° |
| N21 | C22 | C23 | H43 | 120.2° | 119.9° |
| N21 | C22 | C23 | O24 | 59.6° | 65.0° |
| N21 | C22 | H44 | H43 | 119.5° | 120.0° |
| N21 | C22 | C23 | H46 | 59.3° | 175.0° |
| N21 | C22 | C23 | H45 | 178.6° | 55.0° |
| C22 | N21 | C31 | H52 | 0.9° | 90.0° |
| C22 | N21 | C31 | H54 | 119.1° | 30.0° |
| C22 | N21 | C31 | H53 | 120.9° | 150.0° |
| C31 | N21 | C22 | C23 | 94.3° | 90.0° |
| C31 | N21 | C22 | H44 | 145.6° | 150.0° |
| C31 | N21 | C22 | H43 | 25.9° | 30.0° |
| N21 | C31 | H52 | H54 | 120.0° | 120.0° |
| N21 | C31 | H52 | H53 | 120.0° | 120.0° |
| N21 | C31 | H54 | H53 | 120.0° | 120.0° |
| C22 | C23 | O24 | H46 | 118.9° | 120.0° |
| C22 | C23 | O24 | H45 | 119.0° | 120.0° |
| C22 | C23 | O24 | C25 | 171.9° | 180.0° |
| C23 | C22 | H44 | H43 | 119.5° | 120.1° |
| C22 | C23 | H46 | H45 | 123.1° | 120.0° |
| C23 | O24 | C25 | C26 | 150.7° | 180.0° |
| C23 | O24 | C25 | C30 | 25.4° | 0.2° |
| O24 | C23 | C22 | H44 | 179.8° | 175.0° |
| O24 | C23 | C22 | H43 | 60.6° | 54.9° |
| O24 | C23 | H46 | H45 | 123.0° | 120.0° |
| O24 | C25 | C26 | C30 | 176.2° | 179.8° |
| O24 | C25 | C26 | C27 | 175.8° | 179.7° |
| O24 | C25 | C30 | C29 | 175.4° | 179.6° |
| C25 | O24 | C23 | H46 | 53.0° | 60.0° |
| C25 | O24 | C23 | H45 | 69.1° | 60.0° |
| O24 | C25 | C26 | H47 | 4.2° | 0.2° |
| O24 | C25 | C30 | H51 | 4.6° | 0.2° |
| C25 | C26 | C27 | H47 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.7° | 0.0° |
| C26 | C25 | C30 | C29 | 0.3° | 0.1° |
| C25 | C26 | C27 | H48 | 179.3° | 180.0° |
| C26 | C25 | C30 | H51 | 179.7° | 180.0° |
| C30 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C30 | C29 | C28 | 0.5° | 0.2° |
| C25 | C30 | C29 | H51 | 180.0° | 179.8° |
| C30 | C25 | C26 | H47 | 179.6° | 180.0° |
| C25 | C30 | C29 | H50 | 179.5° | 180.0° |
| C26 | C27 | C28 | H48 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.9° | 0.1° |
| C26 | C27 | C28 | H49 | 179.0° | 180.0° |
| C27 | C28 | C29 | H49 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.9° | 0.2° |
| C28 | C27 | C26 | H47 | 179.2° | 180.0° |
| C27 | C28 | C29 | H50 | 179.2° | 180.0° |
| C28 | C29 | C30 | H50 | 180.0° | 179.8° |
| C29 | C28 | C27 | H48 | 179.1° | 180.0° |
| C28 | C29 | C30 | H51 | 179.5° | 180.0° |
| C30 | C29 | C28 | H49 | 179.1° | 179.9° |
| H39 | C15 | C16 | H40 | 1.9° | 0.0° |
| H41 | C18 | C19 | H42 | 178.4° | 180.0° |
| H44 | C22 | C23 | H46 | 60.9° | 55.0° |
| H44 | C22 | C23 | H45 | 61.3° | 64.9° |
| H43 | C22 | C23 | H46 | 179.5° | 65.1° |
| H43 | C22 | C23 | H45 | 58.4° | 174.9° |
| H47 | C26 | C27 | H48 | 0.8° | 0.1° |
| H48 | C27 | C28 | H49 | 0.9° | 0.1° |
| H49 | C28 | C29 | H50 | 0.9° | 0.1° |
| H35 | C1 | H33 | H34 | 120.0° | 120.0° |
| H50 | C29 | C30 | H51 | 0.5° | 0.1° |
| H52 | C31 | H54 | H53 | 120.0° | 120.0° |
