XG0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.76Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C21 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C15 | C7 | sing | 1.46Å | 1.41Å | |
| C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.37Å | |
| C16 | C17 | sing | 1.47Å | 1.45Å | |
| N2 | N1 | sing | 1.40Å | 1.42Å | |
| C17 | N1 | sing | 1.35Å | 1.44Å | |
| C17 | O | doub | 1.22Å | 1.26Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.50Å | 1.56Å | |
| C4 | C3 | sing | 1.55Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.46Å | 47.65Å | |
| C2 | N3 | sing | 1.48Å | 0.00Å | |
| N3 | C1 | sing | 1.44Å | 0.00Å | |
| C1 | C6 | sing | 1.54Å | 0.00Å | |
| C6 | C5 | sing | 1.54Å | 47.60Å | |
| N3 | C22 | sing | 1.47Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | H7 | sing | 1.09Å | 0.00Å | |
| C1 | H18 | sing | 1.09Å | 0.00Å | |
| C1 | H19 | sing | 1.09Å | 0.00Å | |
| C6 | H20 | sing | 1.09Å | 0.00Å | |
| C6 | H21 | sing | 1.09Å | 0.00Å | |
| C22 | H22 | sing | 1.09Å | 0.00Å | |
| C22 | H23 | sing | 1.09Å | 0.00Å | |
| C22 | H24 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C11 | 120.9° | 120.0° |
| CL | C12 | C13 | 117.8° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H8 | 120.4° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H16 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| C11 | C10 | H17 | 119.8° | 120.0° |
| C13 | C14 | C9 | 121.8° | 120.0° |
| C13 | C14 | H15 | 119.1° | 120.0° |
| C14 | C13 | H16 | 120.0° | 120.0° |
| C10 | C9 | C14 | 117.4° | 120.0° |
| C10 | C9 | C8 | 125.4° | 120.0° |
| C9 | C10 | H17 | 119.8° | 120.0° |
| C14 | C9 | C8 | 117.2° | 120.0° |
| C9 | C14 | H15 | 119.1° | 120.0° |
| C21 | C20 | C19 | 118.0° | 120.9° |
| C20 | C21 | C15 | 122.1° | 119.7° |
| C20 | C21 | H11 | 118.9° | 120.1° |
| C21 | C20 | H12 | 121.0° | 119.6° |
| C20 | C19 | C18 | 120.5° | 120.7° |
| C20 | C19 | H10 | 119.8° | 119.6° |
| C19 | C20 | H12 | 121.0° | 119.5° |
| C9 | C8 | C7 | 111.6° | 109.5° |
| C9 | C8 | H13 | 108.9° | 109.4° |
| C9 | C8 | H14 | 109.0° | 109.5° |
| C21 | C15 | C7 | 122.7° | 121.8° |
| C21 | C15 | C16 | 119.6° | 119.6° |
| C15 | C21 | H11 | 119.0° | 120.2° |
| C19 | C18 | C16 | 122.9° | 119.4° |
| C19 | C18 | H9 | 118.5° | 120.3° |
| C18 | C19 | H10 | 119.8° | 119.7° |
| C8 | C7 | C15 | 124.9° | 120.0° |
| C8 | C7 | N2 | 114.2° | 120.0° |
| C7 | C8 | H13 | 108.9° | 109.4° |
| C7 | C8 | H14 | 108.9° | 109.5° |
| C7 | C15 | C16 | 117.7° | 118.6° |
| C15 | C7 | N2 | 120.9° | 120.0° |
| C15 | C16 | C18 | 116.9° | 119.7° |
| C15 | C16 | C17 | 120.7° | 118.3° |
| C18 | C16 | C17 | 122.5° | 122.0° |
| C16 | C18 | H9 | 118.5° | 120.3° |
| C7 | N2 | N1 | 124.6° | 122.7° |
| C16 | C17 | N1 | 120.1° | 118.8° |
| C16 | C17 | O | 122.5° | 120.6° |
| N2 | N1 | C17 | 115.9° | 121.8° |
| N2 | N1 | C4 | 118.5° | 119.1° |
| N1 | C17 | O | 117.4° | 120.6° |
| C17 | N1 | C4 | 125.6° | 119.1° |
| N1 | C4 | C5 | 111.7° | 109.6° |
| N1 | C4 | C3 | 114.9° | 109.6° |
| N1 | C4 | H4 | 107.3° | 109.7° |
| C5 | C4 | C3 | 109.2° | 108.8° |
| C5 | C4 | H4 | 106.6° | 109.6° |
| C4 | C5 | H5 | 120.5° | 108.8° |
| C4 | C5 | H6 | 120.5° | 108.8° |
| C4 | C5 | C6 | 57.0° | 113.1° |
| C4 | C3 | H1 | 120.9° | 109.1° |
| C4 | C3 | H2 | 120.8° | 109.1° |
| C3 | C4 | H4 | 106.7° | 109.6° |
| C4 | C3 | C2 | 54.8° | 111.5° |
| H1 | C3 | H2 | 109.4° | 109.0° |
| H1 | C3 | C2 | 120.9° | 109.0° |
| H2 | C3 | C2 | 120.8° | 109.0° |
| H5 | C5 | H6 | 109.5° | 108.7° |
| H5 | C5 | C6 | 120.5° | 108.8° |
| H6 | C5 | C6 | 120.5° | 108.7° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C3 | C2 | N3 | 90.0° | 112.9° |
| C3 | C2 | H3 | 90.0° | 108.8° |
| C3 | C2 | H7 | 90.0° | 108.8° |
| C2 | N3 | C1 | 90.0° | 109.5° |
| C2 | N3 | C22 | 90.0° | 111.0° |
| N3 | C2 | H3 | 90.0° | 108.8° |
| N3 | C2 | H7 | 90.0° | 108.8° |
| N3 | C1 | C6 | 90.0° | 112.0° |
| C1 | N3 | C22 | 90.0° | 111.0° |
| N3 | C1 | H18 | 90.0° | 109.0° |
| N3 | C1 | H19 | 90.0° | 109.0° |
| C1 | C6 | C5 | 90.0° | 112.3° |
| C6 | C1 | H18 | 90.0° | 108.9° |
| C6 | C1 | H19 | 90.0° | 109.1° |
| C1 | C6 | H20 | 90.0° | 108.9° |
| C1 | C6 | H21 | 90.0° | 108.9° |
| C5 | C6 | H20 | 90.0° | 108.8° |
| C5 | C6 | H21 | 90.0° | 109.0° |
| N3 | C22 | H22 | 90.0° | 109.5° |
| N3 | C22 | H23 | 90.0° | 109.5° |
| N3 | C22 | H24 | 90.0° | 109.5° |
| H3 | C2 | H7 | 90.0° | 108.6° |
| H18 | C1 | H19 | 90.0° | 108.9° |
| H20 | C6 | H21 | 90.0° | 108.9° |
| H22 | C22 | H23 | 90.0° | 109.4° |
| H22 | C22 | H24 | 90.0° | 109.5° |
| H23 | C22 | H24 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C11 | C13 | 173.5° | 180.0° |
| CL | C12 | C11 | C10 | 175.5° | 180.0° |
| CL | C12 | C13 | C14 | 176.0° | 179.4° |
| CL | C12 | C11 | H8 | 4.5° | 0.2° |
| CL | C12 | C13 | H16 | 4.0° | 0.2° |
| C12 | C11 | C10 | H8 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 2.3° | 0.6° |
| C12 | C11 | C10 | C9 | 0.8° | 0.3° |
| C11 | C12 | C13 | H16 | 177.7° | 179.8° |
| C12 | C11 | C10 | H17 | 179.2° | 179.8° |
| C13 | C12 | C11 | C10 | 2.0° | 0.0° |
| C12 | C13 | C14 | H16 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 1.4° | 0.9° |
| C13 | C12 | C11 | H8 | 178.0° | 179.7° |
| C12 | C13 | C14 | H15 | 178.6° | 179.7° |
| C11 | C10 | C9 | H17 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 178.6° | 180.0° |
| C13 | C14 | C9 | C10 | 0.3° | 0.6° |
| C13 | C14 | C9 | H15 | 180.0° | 179.4° |
| C13 | C14 | C9 | C8 | 178.4° | 179.4° |
| C10 | C9 | C14 | C8 | 178.7° | 180.0° |
| C10 | C9 | C8 | C7 | 33.9° | 90.0° |
| C9 | C10 | C11 | H8 | 179.2° | 180.0° |
| C10 | C9 | C8 | H13 | 154.2° | 150.0° |
| C10 | C9 | C8 | H14 | 86.4° | 30.0° |
| C10 | C9 | C14 | H15 | 179.7° | 180.0° |
| C14 | C9 | C8 | C7 | 147.5° | 90.0° |
| C14 | C9 | C8 | H13 | 27.2° | 30.0° |
| C14 | C9 | C8 | H14 | 92.2° | 150.0° |
| C9 | C14 | C13 | H16 | 178.6° | 179.9° |
| C14 | C9 | C10 | H17 | 180.0° | 179.9° |
| C21 | C20 | C19 | H12 | 180.0° | 179.8° |
| C20 | C21 | C15 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 1.6° | 0.0° |
| C20 | C21 | C15 | C7 | 179.5° | 180.0° |
| C20 | C21 | C15 | C16 | 0.4° | 0.6° |
| C21 | C20 | C19 | H10 | 178.5° | 180.0° |
| C19 | C20 | C21 | C15 | 1.1° | 0.3° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C16 | 0.6° | 0.0° |
| C20 | C19 | C18 | H9 | 179.4° | 180.0° |
| C19 | C20 | C21 | H11 | 178.9° | 179.8° |
| C9 | C8 | C7 | H13 | 120.3° | 119.9° |
| C9 | C8 | C7 | H14 | 120.3° | 120.0° |
| C9 | C8 | C7 | C15 | 78.6° | 180.0° |
| C9 | C8 | C7 | N2 | 99.1° | 0.5° |
| C9 | C8 | H13 | H14 | 119.1° | 120.0° |
| C8 | C9 | C14 | H15 | 1.6° | 0.1° |
| C8 | C9 | C10 | H17 | 1.4° | 0.0° |
| C21 | C15 | C7 | C8 | 1.2° | 0.1° |
| C21 | C15 | C7 | C16 | 179.9° | 179.4° |
| C21 | C15 | C16 | C18 | 1.4° | 0.6° |
| C21 | C15 | C7 | N2 | 178.7° | 179.4° |
| C21 | C15 | C16 | C17 | 179.3° | 179.7° |
| C15 | C21 | C20 | H12 | 178.9° | 179.9° |
| C19 | C18 | C16 | C15 | 0.9° | 0.3° |
| C19 | C18 | C16 | H9 | 180.0° | 180.0° |
| C19 | C18 | C16 | C17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H12 | 178.4° | 179.8° |
| C8 | C7 | C15 | N2 | 177.5° | 179.5° |
| C8 | C7 | C15 | C16 | 178.8° | 179.5° |
| C8 | C7 | N2 | N1 | 178.8° | 179.8° |
| C7 | C8 | H13 | H14 | 119.0° | 120.0° |
| C7 | C15 | C16 | C18 | 178.5° | 180.0° |
| C7 | C15 | C16 | C17 | 0.8° | 0.3° |
| C15 | C7 | N2 | N1 | 1.1° | 0.2° |
| C7 | C15 | C21 | H11 | 0.5° | 0.0° |
| C15 | C7 | C8 | H13 | 161.1° | 60.1° |
| C15 | C7 | C8 | H14 | 41.8° | 59.9° |
| C15 | C16 | C18 | C17 | 179.3° | 179.7° |
| C16 | C15 | C7 | N2 | 1.3° | 0.0° |
| C15 | C16 | C17 | N1 | 0.1° | 0.2° |
| C15 | C16 | C17 | O | 178.1° | 179.7° |
| C15 | C16 | C18 | H9 | 179.1° | 179.7° |
| C16 | C15 | C21 | H11 | 179.6° | 179.4° |
| C18 | C16 | C17 | N1 | 179.4° | 180.0° |
| C18 | C16 | C17 | O | 1.2° | 0.0° |
| C16 | C18 | C19 | H10 | 179.5° | 180.0° |
| C7 | N2 | N1 | C17 | 0.1° | 0.3° |
| C7 | N2 | N1 | C4 | 179.5° | 179.7° |
| N2 | C7 | C8 | H13 | 21.2° | 119.4° |
| N2 | C7 | C8 | H14 | 140.6° | 120.5° |
| C16 | C17 | N1 | N2 | 0.5° | 0.0° |
| C16 | C17 | N1 | O | 178.3° | 179.9° |
| C16 | C17 | N1 | C4 | 180.0° | 180.0° |
| C17 | C16 | C18 | H9 | 0.2° | 0.0° |
| N2 | N1 | C17 | C4 | 179.6° | 180.0° |
| N2 | N1 | C17 | O | 177.8° | 179.9° |
| N2 | N1 | C4 | C5 | 6.6° | 60.0° |
| N2 | N1 | C4 | C3 | 118.6° | 59.3° |
| N2 | N1 | C4 | H4 | 123.0° | 179.6° |
| C17 | N1 | C4 | C5 | 173.8° | 120.0° |
| C17 | N1 | C4 | C3 | 61.0° | 120.7° |
| C17 | N1 | C4 | H4 | 57.4° | 0.4° |
| O | C17 | N1 | C4 | 1.7° | 0.1° |
| N1 | C4 | C5 | C3 | 128.2° | 119.8° |
| N1 | C4 | C5 | H4 | 116.8° | 120.4° |
| N1 | C4 | C3 | H4 | 118.7° | 120.4° |
| N1 | C4 | C3 | H1 | 135.3° | 76.5° |
| N1 | C4 | C3 | H2 | 80.8° | 42.5° |
| N1 | C4 | C5 | H5 | 82.5° | 27.1° |
| N1 | C4 | C5 | H6 | 134.8° | 91.2° |
| N1 | C4 | C3 | C2 | 27.3° | 163.0° |
| N1 | C4 | C5 | C6 | 26.2° | 148.0° |
| C5 | C4 | C3 | H4 | 114.8° | 119.8° |
| C5 | C4 | C3 | H1 | 98.3° | 43.3° |
| C5 | C4 | C3 | H2 | 45.7° | 162.3° |
| C4 | C5 | H5 | H6 | 146.4° | 118.3° |
| C4 | C5 | H5 | C6 | 67.2° | 123.5° |
| C4 | C5 | H6 | C6 | 67.2° | 123.5° |
| C5 | C4 | C3 | C2 | 153.7° | 77.2° |
| C4 | C5 | C6 | C1 | 90.0° | 41.6° |
| C4 | C5 | C6 | H20 | 90.0° | 79.0° |
| C4 | C5 | C6 | H21 | 90.0° | 162.4° |
| C4 | C3 | H1 | H2 | 147.6° | 119.0° |
| C4 | C3 | H1 | C2 | 64.8° | 122.0° |
| C4 | C3 | H2 | C2 | 64.8° | 122.0° |
| C3 | C4 | C5 | H5 | 45.8° | 146.9° |
| C3 | C4 | C5 | H6 | 97.0° | 28.6° |
| C4 | C3 | C2 | N3 | 90.0° | 61.3° |
| C3 | C4 | C5 | C6 | 154.4° | 92.2° |
| C4 | C3 | C2 | H3 | 90.0° | 177.8° |
| C4 | C3 | C2 | H7 | 90.0° | 59.6° |
| H1 | C3 | H2 | C2 | 147.6° | 119.0° |
| H1 | C3 | C4 | H4 | 16.6° | 163.2° |
| H1 | C3 | C2 | N3 | 90.0° | 59.2° |
| H1 | C3 | C2 | H3 | 90.0° | 61.7° |
| H1 | C3 | C2 | H7 | 90.0° | 179.9° |
| H2 | C3 | C4 | H4 | 160.5° | 77.8° |
| H2 | C3 | C2 | N3 | 90.0° | 178.2° |
| H2 | C3 | C2 | H3 | 90.0° | 57.3° |
| H2 | C3 | C2 | H7 | 90.0° | 60.9° |
| H4 | C4 | C5 | H5 | 160.7° | 93.3° |
| H4 | C4 | C5 | H6 | 17.9° | 148.5° |
| H4 | C4 | C3 | C2 | 91.5° | 42.7° |
| H4 | C4 | C5 | C6 | 90.7° | 27.7° |
| H5 | C5 | H6 | C6 | 146.4° | 118.2° |
| H5 | C5 | C6 | C1 | 90.0° | 162.6° |
| H5 | C5 | C6 | H20 | 90.0° | 41.9° |
| H5 | C5 | C6 | H21 | 90.0° | 76.7° |
| H6 | C5 | C6 | C1 | 90.0° | 79.2° |
| H6 | C5 | C6 | H20 | 90.0° | 160.1° |
| H6 | C5 | C6 | H21 | 90.0° | 41.5° |
| H8 | C11 | C10 | H17 | 0.8° | 0.0° |
| H9 | C18 | C19 | H10 | 0.5° | 0.0° |
| H10 | C19 | C20 | H12 | 1.5° | 0.2° |
| H11 | C21 | C20 | H12 | 1.1° | 0.1° |
| H15 | C14 | C13 | H16 | 1.5° | 0.6° |
| C3 | C2 | N3 | H3 | 90.0° | 120.9° |
| C3 | C2 | N3 | H7 | 90.0° | 120.9° |
| C3 | C2 | N3 | C1 | 90.0° | 83.3° |
| C3 | C2 | N3 | C22 | 90.0° | 153.9° |
| C3 | C2 | H3 | H7 | 90.0° | 118.3° |
| C2 | N3 | C1 | C22 | 90.0° | 122.9° |
| C2 | N3 | C1 | C6 | 90.0° | 96.5° |
| N3 | C2 | H3 | H7 | 90.0° | 118.3° |
| C2 | N3 | C1 | H18 | 90.0° | 142.9° |
| C2 | N3 | C1 | H19 | 90.0° | 24.2° |
| C2 | N3 | C22 | H22 | 90.0° | 60.0° |
| C2 | N3 | C22 | H23 | 90.0° | 180.0° |
| C2 | N3 | C22 | H24 | 90.0° | 60.0° |
| N3 | C1 | C6 | H18 | 90.0° | 120.6° |
| N3 | C1 | C6 | H19 | 90.0° | 120.7° |
| N3 | C1 | C6 | C5 | 90.0° | 41.2° |
| C1 | N3 | C2 | H3 | 90.0° | 155.8° |
| C1 | N3 | C2 | H7 | 90.0° | 37.7° |
| N3 | C1 | H18 | H19 | 90.0° | 118.8° |
| N3 | C1 | C6 | H20 | 90.0° | 161.8° |
| N3 | C1 | C6 | H21 | 90.0° | 79.6° |
| C1 | N3 | C22 | H22 | 90.0° | 62.0° |
| C1 | N3 | C22 | H23 | 90.0° | 58.0° |
| C1 | N3 | C22 | H24 | 90.0° | 178.0° |
| C1 | C6 | C5 | H20 | 90.0° | 120.6° |
| C1 | C6 | C5 | H21 | 90.0° | 120.8° |
| C6 | C1 | N3 | C22 | 90.0° | 140.6° |
| C6 | C1 | H18 | H19 | 90.0° | 118.8° |
| C1 | C6 | H20 | H21 | 90.0° | 118.6° |
| C5 | C6 | C1 | H18 | 90.0° | 161.8° |
| C5 | C6 | C1 | H19 | 90.0° | 79.5° |
| C5 | C6 | H20 | H21 | 90.0° | 118.7° |
| C22 | N3 | C2 | H3 | 90.0° | 33.0° |
| C22 | N3 | C2 | H7 | 90.0° | 85.2° |
| C22 | N3 | C1 | H18 | 90.0° | 20.0° |
| C22 | N3 | C1 | H19 | 90.0° | 98.7° |
| N3 | C22 | H22 | H23 | 90.0° | 120.0° |
| N3 | C22 | H22 | H24 | 90.0° | 120.0° |
| N3 | C22 | H23 | H24 | 90.0° | 120.0° |
| H18 | C1 | C6 | H20 | 90.0° | 77.6° |
| H18 | C1 | C6 | H21 | 90.0° | 41.0° |
| H19 | C1 | C6 | H20 | 90.0° | 41.1° |
| H19 | C1 | C6 | H21 | 90.0° | 159.7° |
| H22 | C22 | H23 | H24 | 90.0° | 120.0° |
