XUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C12 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | CL11 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | O14 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | N13 | trip | 1.14Å | 1.14Å | |
| O14 | C15 | sing | 1.43Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N20 | sing | 1.35Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.43Å | 1.41Å | |
| N20 | C21 | sing | 1.46Å | 1.46Å | |
| C22 | N23 | trip | 1.14Å | 1.14Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.9° | 119.9° |
| C1 | C2 | C3 | 118.2° | 119.8° |
| C1 | C2 | C12 | 119.8° | 120.1° |
| C2 | C1 | H24 | 119.0° | 120.1° |
| C1 | C6 | C5 | 117.5° | 120.1° |
| C1 | C6 | C7 | 120.8° | 119.9° |
| C6 | C1 | H24 | 119.0° | 120.0° |
| C3 | C2 | C12 | 122.1° | 120.1° |
| C2 | C3 | C4 | 121.9° | 119.9° |
| C2 | C3 | CL11 | 120.7° | 120.0° |
| C2 | C12 | N13 | 177.5° | 179.9° |
| C4 | C3 | CL11 | 117.4° | 120.1° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | H25 | 120.7° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.2° |
| C4 | C5 | O14 | 121.8° | 119.9° |
| C5 | C4 | H25 | 120.6° | 120.0° |
| C6 | C5 | O14 | 116.4° | 119.9° |
| C5 | C6 | C7 | 121.6° | 119.9° |
| C5 | O14 | C15 | 118.0° | 117.0° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | C9 | 108.0° | 109.5° |
| C6 | C7 | C10 | 110.6° | 109.5° |
| C8 | C7 | C9 | 108.9° | 109.5° |
| C8 | C7 | C10 | 107.0° | 109.4° |
| C7 | C8 | H26 | 109.5° | 109.5° |
| C7 | C8 | H28 | 109.4° | 109.5° |
| C7 | C8 | H27 | 109.5° | 109.4° |
| C9 | C7 | C10 | 108.6° | 109.4° |
| C7 | C9 | H29 | 109.5° | 109.4° |
| C7 | C9 | H30 | 109.5° | 109.5° |
| C7 | C9 | H31 | 109.5° | 109.5° |
| C7 | C10 | H33 | 109.5° | 109.5° |
| C7 | C10 | H34 | 109.5° | 109.4° |
| C7 | C10 | H32 | 109.5° | 109.5° |
| O14 | C15 | C16 | 116.9° | 109.5° |
| O14 | C15 | H36 | 107.6° | 109.5° |
| O14 | C15 | H35 | 107.6° | 109.4° |
| C15 | C16 | N17 | 123.3° | 125.5° |
| C15 | C16 | N20 | 124.7° | 125.4° |
| C16 | C15 | H36 | 107.6° | 109.4° |
| C16 | C15 | H35 | 107.6° | 109.5° |
| N17 | C16 | N20 | 111.9° | 109.1° |
| C16 | N17 | C18 | 105.2° | 109.7° |
| C16 | N20 | C19 | 106.9° | 107.0° |
| C16 | N20 | C21 | 126.6° | 126.5° |
| N17 | C18 | C19 | 110.4° | 107.8° |
| N17 | C18 | H37 | 124.8° | 126.1° |
| C18 | C19 | N20 | 105.6° | 106.3° |
| C18 | C19 | C22 | 134.5° | 126.8° |
| C19 | C18 | H37 | 124.8° | 126.1° |
| N20 | C19 | C22 | 120.0° | 126.9° |
| C19 | N20 | C21 | 126.5° | 126.4° |
| C19 | C22 | N23 | 173.1° | 180.0° |
| N20 | C21 | H38 | 109.5° | 109.4° |
| N20 | C21 | H40 | 109.5° | 109.5° |
| N20 | C21 | H39 | 109.5° | 109.4° |
| H33 | C10 | H34 | 109.4° | 109.5° |
| H33 | C10 | H32 | 109.5° | 109.5° |
| H34 | C10 | H32 | 109.5° | 109.4° |
| H36 | C15 | H35 | 109.5° | 109.4° |
| H38 | C21 | H40 | 109.4° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H40 | C21 | H39 | 109.4° | 109.5° |
| H26 | C8 | H28 | 109.4° | 109.5° |
| H26 | C8 | H27 | 109.5° | 109.4° |
| H28 | C8 | H27 | 109.5° | 109.4° |
| H29 | C9 | H30 | 109.4° | 109.5° |
| H29 | C9 | H31 | 109.5° | 109.5° |
| H30 | C9 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H24 | 180.0° | 179.7° |
| C1 | C2 | C3 | C12 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | CL11 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C2 | C1 | C6 | C7 | 178.9° | 180.0° |
| C1 | C2 | C12 | N13 | 34.0° | 103.4° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C6 | C1 | C2 | C12 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C1 | C6 | C5 | C7 | 177.2° | 180.0° |
| C1 | C6 | C5 | O14 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 10.5° | 0.0° |
| C1 | C6 | C7 | C9 | 110.4° | 120.0° |
| C1 | C6 | C7 | C10 | 130.8° | 120.0° |
| C2 | C3 | C4 | CL11 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C2 | C12 | N13 | 145.3° | 76.6° |
| C3 | C2 | C1 | H24 | 178.4° | 179.7° |
| C2 | C3 | C4 | H25 | 179.0° | 180.0° |
| C12 | C2 | C3 | C4 | 179.4° | 180.0° |
| C12 | C2 | C3 | CL11 | 0.4° | 0.0° |
| C12 | C2 | C1 | H24 | 1.0° | 0.3° |
| C3 | C4 | C5 | H25 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | O14 | 179.5° | 180.0° |
| CL11 | C3 | C4 | C5 | 179.2° | 180.0° |
| CL11 | C3 | C4 | H25 | 0.8° | 0.1° |
| C4 | C5 | C6 | O14 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | O14 | C15 | 12.8° | 0.0° |
| C5 | C6 | C7 | C8 | 172.4° | 180.0° |
| C5 | C6 | C7 | C9 | 66.7° | 59.9° |
| C5 | C6 | C7 | C10 | 52.0° | 60.0° |
| C6 | C5 | O14 | C15 | 165.7° | 180.0° |
| C5 | C6 | C1 | H24 | 178.4° | 179.7° |
| C6 | C5 | C4 | H25 | 178.9° | 180.0° |
| O14 | C5 | C6 | C7 | 2.9° | 0.1° |
| C5 | O14 | C15 | C16 | 169.7° | 180.0° |
| C5 | O14 | C15 | H36 | 69.2° | 60.0° |
| C5 | O14 | C15 | H35 | 48.7° | 60.0° |
| O14 | C5 | C4 | H25 | 0.5° | 0.0° |
| C6 | C7 | C8 | C9 | 120.4° | 120.0° |
| C6 | C7 | C8 | C10 | 122.3° | 120.0° |
| C6 | C7 | C9 | C10 | 120.0° | 120.0° |
| C6 | C7 | C10 | H33 | 180.0° | 60.0° |
| C6 | C7 | C10 | H34 | 60.0° | 180.0° |
| C6 | C7 | C10 | H32 | 60.0° | 60.0° |
| C7 | C6 | C1 | H24 | 1.1° | 0.2° |
| C6 | C7 | C8 | H26 | 180.0° | 59.9° |
| C6 | C7 | C8 | H28 | 60.0° | 180.0° |
| C6 | C7 | C8 | H27 | 60.0° | 60.0° |
| C6 | C7 | C9 | H29 | 180.0° | 60.0° |
| C6 | C7 | C9 | H30 | 60.0° | 180.0° |
| C6 | C7 | C9 | H31 | 60.0° | 60.0° |
| C8 | C7 | C9 | C10 | 116.3° | 120.0° |
| C8 | C7 | C10 | H33 | 55.9° | 180.0° |
| C8 | C7 | C10 | H34 | 175.9° | 60.0° |
| C8 | C7 | C10 | H32 | 64.1° | 60.0° |
| C7 | C8 | H26 | H28 | 120.0° | 120.1° |
| C7 | C8 | H26 | H27 | 120.0° | 119.9° |
| C7 | C8 | H28 | H27 | 120.0° | 120.0° |
| C8 | C7 | C9 | H29 | 56.3° | 60.0° |
| C8 | C7 | C9 | H30 | 63.7° | 60.0° |
| C8 | C7 | C9 | H31 | 176.3° | 179.9° |
| C9 | C7 | C10 | H33 | 61.6° | 60.0° |
| C9 | C7 | C10 | H34 | 58.4° | 60.0° |
| C9 | C7 | C10 | H32 | 178.4° | 180.0° |
| C9 | C7 | C8 | H26 | 59.6° | 180.0° |
| C9 | C7 | C8 | H28 | 179.6° | 59.9° |
| C9 | C7 | C8 | H27 | 60.4° | 60.0° |
| C7 | C9 | H29 | H30 | 120.0° | 120.0° |
| C7 | C9 | H29 | H31 | 120.0° | 120.0° |
| C7 | C9 | H30 | H31 | 120.0° | 120.0° |
| C7 | C10 | H33 | H34 | 120.0° | 120.0° |
| C7 | C10 | H33 | H32 | 120.0° | 120.0° |
| C7 | C10 | H34 | H32 | 120.0° | 119.9° |
| C10 | C7 | C8 | H26 | 57.7° | 60.1° |
| C10 | C7 | C8 | H28 | 62.3° | 60.0° |
| C10 | C7 | C8 | H27 | 177.7° | 180.0° |
| C10 | C7 | C9 | H29 | 60.0° | 180.0° |
| C10 | C7 | C9 | H30 | 180.0° | 60.0° |
| C10 | C7 | C9 | H31 | 60.0° | 60.0° |
| O14 | C15 | C16 | H36 | 121.1° | 120.0° |
| O14 | C15 | C16 | H35 | 121.1° | 120.0° |
| O14 | C15 | C16 | N17 | 107.3° | 90.0° |
| O14 | C15 | C16 | N20 | 74.4° | 90.2° |
| O14 | C15 | H36 | H35 | 116.6° | 120.0° |
| C15 | C16 | N17 | N20 | 178.5° | 179.8° |
| C15 | C16 | N17 | C18 | 178.9° | 180.0° |
| C15 | C16 | N20 | C19 | 179.3° | 180.0° |
| C15 | C16 | N20 | C21 | 1.3° | 0.1° |
| C16 | C15 | H36 | H35 | 116.6° | 120.0° |
| C16 | N17 | C18 | C19 | 0.2° | 0.2° |
| N17 | C16 | N20 | C19 | 0.9° | 0.3° |
| N17 | C16 | N20 | C21 | 179.8° | 179.7° |
| N17 | C16 | C15 | H36 | 13.8° | 30.0° |
| N17 | C16 | C15 | H35 | 131.6° | 150.0° |
| C16 | N17 | C18 | H37 | 179.8° | 179.8° |
| N20 | C16 | N17 | C18 | 0.4° | 0.3° |
| C16 | N20 | C19 | C18 | 0.9° | 0.2° |
| C16 | N20 | C19 | C21 | 179.4° | 180.0° |
| C16 | N20 | C19 | C22 | 179.6° | 179.9° |
| N20 | C16 | C15 | H36 | 164.5° | 149.7° |
| N20 | C16 | C15 | H35 | 46.7° | 29.8° |
| C16 | N20 | C21 | H38 | 180.0° | 90.0° |
| C16 | N20 | C21 | H40 | 60.0° | 150.0° |
| C16 | N20 | C21 | H39 | 60.0° | 30.0° |
| N17 | C18 | C19 | H37 | 180.0° | 180.0° |
| N17 | C18 | C19 | N20 | 0.7° | 0.0° |
| N17 | C18 | C19 | C22 | 179.9° | 180.0° |
| C18 | C19 | N20 | C22 | 179.5° | 180.0° |
| C18 | C19 | N20 | C21 | 179.7° | 179.8° |
| C18 | C19 | C22 | N23 | 178.7° | 165.4° |
| N20 | C19 | C22 | N23 | 1.9° | 14.6° |
| N20 | C19 | C18 | H37 | 179.3° | 180.0° |
| C19 | N20 | C21 | H38 | 0.8° | 90.0° |
| C19 | N20 | C21 | H40 | 120.8° | 30.0° |
| C19 | N20 | C21 | H39 | 119.3° | 150.0° |
| C22 | C19 | N20 | C21 | 0.2° | 0.2° |
| C22 | C19 | C18 | H37 | 0.1° | 0.0° |
| N20 | C21 | H38 | H40 | 120.0° | 120.0° |
| N20 | C21 | H38 | H39 | 120.0° | 120.0° |
| N20 | C21 | H40 | H39 | 120.0° | 120.0° |
| H33 | C10 | H34 | H32 | 120.0° | 120.0° |
| H38 | C21 | H40 | H39 | 120.0° | 120.0° |
| H26 | C8 | H28 | H27 | 120.0° | 120.0° |
| H29 | C9 | H30 | H31 | 120.0° | 120.0° |
