XG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | O8 | sing | 1.43Å | 1.45Å | |
| O8 | C13 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | CL19 | sing | 1.74Å | 1.72Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.3° | 118.4° |
| C1 | C2 | N3 | 123.4° | 119.1° |
| C1 | C2 | C7 | 122.3° | 120.5° |
| C2 | C1 | H21 | 121.3° | 120.8° |
| C1 | C6 | N5 | 122.5° | 119.1° |
| C6 | C1 | H21 | 121.3° | 120.8° |
| C1 | C6 | H23 | 118.8° | 120.5° |
| N3 | C2 | C7 | 114.3° | 120.5° |
| C2 | N3 | C4 | 113.4° | 120.9° |
| C2 | C7 | O8 | 107.4° | 109.5° |
| C2 | C7 | H25 | 110.0° | 109.5° |
| C2 | C7 | H24 | 110.0° | 109.4° |
| N3 | C4 | N5 | 126.4° | 121.8° |
| N3 | C4 | H22 | 116.8° | 119.2° |
| C4 | N5 | C6 | 117.0° | 120.8° |
| N5 | C4 | H22 | 116.8° | 119.0° |
| N5 | C6 | H23 | 118.7° | 120.5° |
| C7 | O8 | C13 | 115.4° | 117.0° |
| O8 | C7 | H25 | 110.0° | 109.5° |
| O8 | C7 | H24 | 110.0° | 109.4° |
| O8 | C13 | C12 | 121.8° | 120.1° |
| O8 | C13 | C14 | 114.6° | 120.0° |
| C10 | C9 | C14 | 120.0° | 120.1° |
| C9 | C10 | C11 | 123.8° | 120.1° |
| C9 | C10 | CL19 | 115.8° | 120.0° |
| C10 | C9 | H26 | 120.0° | 120.0° |
| C9 | C14 | C13 | 116.2° | 119.9° |
| C9 | C14 | C15 | 121.4° | 120.0° |
| C14 | C9 | H26 | 120.0° | 120.0° |
| C11 | C10 | CL19 | 120.4° | 120.0° |
| C10 | C11 | C12 | 116.4° | 120.1° |
| C10 | C11 | C18 | 124.5° | 119.9° |
| C12 | C11 | C18 | 119.1° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H27 | 120.0° | 120.1° |
| C11 | C18 | H34 | 109.5° | 109.4° |
| C11 | C18 | H35 | 109.4° | 109.4° |
| C11 | C18 | H36 | 109.4° | 109.5° |
| C12 | C13 | C14 | 123.6° | 119.9° |
| C13 | C12 | H27 | 120.0° | 120.0° |
| C13 | C14 | C15 | 122.4° | 120.0° |
| C14 | C15 | C16 | 112.9° | 109.5° |
| C14 | C15 | C17 | 108.5° | 109.4° |
| C14 | C15 | C20 | 109.7° | 109.5° |
| C16 | C15 | C17 | 105.2° | 109.5° |
| C16 | C15 | C20 | 108.0° | 109.5° |
| C15 | C16 | H28 | 109.5° | 109.5° |
| C15 | C16 | H30 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.5° |
| C17 | C15 | C20 | 112.5° | 109.4° |
| C15 | C17 | H31 | 109.5° | 109.5° |
| C15 | C17 | H32 | 109.5° | 109.5° |
| C15 | C17 | H33 | 109.5° | 109.5° |
| C15 | C20 | H38 | 109.5° | 109.5° |
| C15 | C20 | H39 | 109.5° | 109.6° |
| C15 | C20 | H37 | 109.5° | 109.5° |
| H28 | C16 | H30 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.5° | 109.4° |
| H30 | C16 | H29 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.4° | 109.4° |
| H31 | C17 | H33 | 109.5° | 109.5° |
| H32 | C17 | H33 | 109.4° | 109.5° |
| H34 | C18 | H35 | 109.5° | 109.5° |
| H34 | C18 | H36 | 109.5° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H38 | C20 | H37 | 109.4° | 109.4° |
| H39 | C20 | H37 | 109.5° | 109.5° |
| H25 | C7 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H21 | 180.0° | 179.7° |
| C1 | C2 | N3 | C7 | 179.2° | 180.0° |
| C1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | N5 | 0.6° | 0.1° |
| C1 | C2 | C7 | O8 | 69.2° | 0.0° |
| C2 | C1 | C6 | H23 | 179.4° | 180.0° |
| C1 | C2 | C7 | H25 | 50.5° | 120.0° |
| C1 | C2 | C7 | H24 | 171.1° | 119.9° |
| C6 | C1 | C2 | N3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C7 | 179.1° | 180.0° |
| C1 | C6 | N5 | C4 | 0.5° | 0.0° |
| C1 | C6 | N5 | H23 | 180.0° | 180.0° |
| C2 | N3 | C4 | N5 | 0.6° | 0.0° |
| N3 | C2 | C7 | O8 | 111.6° | 180.0° |
| N3 | C2 | C1 | H21 | 180.0° | 179.7° |
| C2 | N3 | C4 | H22 | 179.4° | 179.9° |
| N3 | C2 | C7 | H25 | 128.7° | 60.0° |
| N3 | C2 | C7 | H24 | 8.1° | 60.1° |
| C7 | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | C7 | O8 | H25 | 119.7° | 120.0° |
| C2 | C7 | O8 | H24 | 119.7° | 119.9° |
| C2 | C7 | O8 | C13 | 154.6° | 180.0° |
| C7 | C2 | C1 | H21 | 0.9° | 0.3° |
| C2 | C7 | H25 | H24 | 120.9° | 120.0° |
| N3 | C4 | N5 | H22 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.1° | 0.0° |
| C4 | N5 | C6 | H23 | 179.5° | 180.0° |
| N5 | C6 | C1 | H21 | 179.4° | 179.7° |
| C6 | N5 | C4 | H22 | 179.8° | 180.0° |
| C7 | O8 | C13 | C12 | 15.0° | 0.8° |
| C7 | O8 | C13 | C14 | 165.6° | 180.0° |
| O8 | C7 | H25 | H24 | 120.9° | 120.0° |
| O8 | C13 | C14 | C9 | 179.6° | 180.0° |
| O8 | C13 | C12 | C11 | 179.6° | 179.8° |
| O8 | C13 | C12 | C14 | 179.4° | 179.2° |
| O8 | C13 | C14 | C15 | 1.3° | 0.8° |
| C13 | O8 | C7 | H25 | 34.8° | 60.0° |
| C13 | O8 | C7 | H24 | 85.7° | 60.0° |
| O8 | C13 | C12 | H27 | 0.4° | 0.3° |
| C10 | C9 | C14 | H26 | 180.0° | 179.9° |
| C9 | C10 | C11 | CL19 | 179.8° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.2° |
| C9 | C10 | C11 | C18 | 179.2° | 179.8° |
| C10 | C9 | C14 | C13 | 0.7° | 0.6° |
| C10 | C9 | C14 | C15 | 178.3° | 179.7° |
| C14 | C9 | C10 | C11 | 0.3° | 0.1° |
| C14 | C9 | C10 | CL19 | 180.0° | 179.6° |
| C9 | C14 | C13 | C12 | 1.0° | 0.9° |
| C9 | C14 | C13 | C15 | 179.1° | 179.1° |
| C9 | C14 | C15 | C16 | 7.6° | 0.8° |
| C9 | C14 | C15 | C17 | 108.6° | 120.8° |
| C9 | C14 | C15 | C20 | 128.1° | 119.2° |
| C10 | C11 | C12 | C18 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C18 | H34 | 89.0° | 90.0° |
| C10 | C11 | C18 | H35 | 151.0° | 150.0° |
| C10 | C11 | C18 | H36 | 31.0° | 30.0° |
| C11 | C10 | C9 | H26 | 179.7° | 180.0° |
| C10 | C11 | C12 | H27 | 179.2° | 180.0° |
| CL19 | C10 | C11 | C12 | 179.2° | 179.9° |
| CL19 | C10 | C11 | C18 | 1.0° | 0.0° |
| CL19 | C10 | C9 | H26 | 0.0° | 0.2° |
| C11 | C12 | C13 | H27 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.6° |
| C12 | C11 | C18 | H34 | 89.2° | 90.0° |
| C12 | C11 | C18 | H35 | 30.8° | 30.0° |
| C12 | C11 | C18 | H36 | 150.8° | 150.0° |
| C18 | C11 | C12 | C13 | 179.1° | 180.0° |
| C11 | C18 | H34 | H35 | 120.0° | 119.9° |
| C11 | C18 | H34 | H36 | 120.0° | 120.0° |
| C11 | C18 | H35 | H36 | 120.0° | 120.0° |
| C18 | C11 | C12 | H27 | 0.9° | 0.0° |
| C12 | C13 | C14 | C15 | 178.1° | 180.0° |
| C13 | C14 | C15 | C16 | 173.4° | 180.0° |
| C13 | C14 | C15 | C17 | 70.5° | 60.0° |
| C13 | C14 | C15 | C20 | 52.9° | 59.9° |
| C13 | C14 | C9 | H26 | 179.3° | 179.5° |
| C14 | C13 | C12 | H27 | 179.8° | 179.5° |
| C14 | C15 | C16 | C17 | 118.2° | 120.0° |
| C14 | C15 | C16 | C20 | 121.5° | 120.1° |
| C14 | C15 | C17 | C20 | 121.6° | 120.0° |
| C14 | C15 | C16 | H28 | 180.0° | 60.0° |
| C14 | C15 | C16 | H30 | 60.0° | 60.0° |
| C14 | C15 | C16 | H29 | 60.0° | 179.9° |
| C14 | C15 | C17 | H31 | 180.0° | 180.0° |
| C14 | C15 | C17 | H32 | 60.0° | 60.0° |
| C14 | C15 | C17 | H33 | 60.0° | 60.0° |
| C14 | C15 | C20 | H38 | 180.0° | 60.1° |
| C14 | C15 | C20 | H39 | 60.0° | 60.0° |
| C14 | C15 | C20 | H37 | 60.0° | 180.0° |
| C15 | C14 | C9 | H26 | 1.7° | 0.4° |
| C16 | C15 | C17 | C20 | 117.3° | 120.0° |
| C15 | C16 | H28 | H30 | 120.0° | 120.0° |
| C15 | C16 | H28 | H29 | 120.0° | 120.0° |
| C15 | C16 | H30 | H29 | 120.0° | 120.1° |
| C16 | C15 | C17 | H31 | 58.9° | 60.0° |
| C16 | C15 | C17 | H32 | 61.1° | 180.0° |
| C16 | C15 | C17 | H33 | 179.0° | 60.0° |
| C16 | C15 | C20 | H38 | 56.6° | 60.0° |
| C16 | C15 | C20 | H39 | 176.6° | 180.0° |
| C16 | C15 | C20 | H37 | 63.4° | 59.9° |
| C17 | C15 | C16 | H28 | 61.8° | 60.0° |
| C17 | C15 | C16 | H30 | 178.1° | 180.0° |
| C17 | C15 | C16 | H29 | 58.2° | 60.0° |
| C15 | C17 | H31 | H32 | 120.0° | 120.0° |
| C15 | C17 | H31 | H33 | 120.0° | 120.0° |
| C15 | C17 | H32 | H33 | 120.0° | 120.0° |
| C17 | C15 | C20 | H38 | 59.1° | 180.0° |
| C17 | C15 | C20 | H39 | 61.0° | 60.0° |
| C17 | C15 | C20 | H37 | 179.0° | 60.1° |
| C20 | C15 | C16 | H28 | 58.5° | 180.0° |
| C20 | C15 | C16 | H30 | 61.5° | 60.0° |
| C20 | C15 | C16 | H29 | 178.5° | 60.0° |
| C20 | C15 | C17 | H31 | 58.4° | 60.0° |
| C20 | C15 | C17 | H32 | 178.4° | 60.0° |
| C20 | C15 | C17 | H33 | 61.7° | 180.0° |
| C15 | C20 | H38 | H39 | 120.0° | 120.1° |
| C15 | C20 | H38 | H37 | 120.0° | 120.0° |
| C15 | C20 | H39 | H37 | 120.0° | 120.1° |
| H28 | C16 | H30 | H29 | 120.0° | 119.9° |
| H31 | C17 | H32 | H33 | 120.0° | 120.0° |
| H34 | C18 | H35 | H36 | 120.0° | 120.0° |
| H38 | C20 | H39 | H37 | 120.0° | 119.9° |
| H21 | C1 | C6 | H23 | 0.6° | 0.3° |
