XI0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| N | C5 | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C9 | N | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C14 | sing | 1.74Å | 1.75Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O | doub | 1.21Å | 1.23Å | |
| C16 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.5° | 120.4° |
| C | C1 | C17 | 121.8° | 120.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.2° | 118.4° |
| C2 | C1 | C17 | 116.7° | 119.2° |
| C1 | C2 | H4 | 119.4° | 120.8° |
| C2 | C3 | C4 | 121.6° | 120.4° |
| C2 | C3 | C16 | 116.8° | 119.2° |
| C3 | C2 | H4 | 119.4° | 120.8° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C4 | C3 | C16 | 121.2° | 120.4° |
| C3 | C4 | H5 | 108.7° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.5° |
| C4 | C5 | N | 116.1° | 120.0° |
| C4 | C5 | O | 121.2° | 120.0° |
| C5 | C4 | H5 | 108.7° | 109.5° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| C5 | N | C6 | 125.0° | 125.7° |
| C5 | N | C9 | 122.7° | 125.6° |
| N | C5 | O | 122.7° | 120.0° |
| N | C6 | C7 | 103.8° | 104.8° |
| C6 | N | C9 | 112.2° | 108.7° |
| N | C6 | H8 | 110.9° | 110.4° |
| N | C6 | H7 | 110.9° | 110.5° |
| C6 | C7 | C8 | 104.2° | 101.6° |
| C7 | C6 | H8 | 110.9° | 110.4° |
| C7 | C6 | H7 | 110.9° | 110.3° |
| C6 | C7 | H10 | 110.8° | 111.0° |
| C6 | C7 | H9 | 110.8° | 111.0° |
| C7 | C8 | C9 | 103.3° | 103.0° |
| C8 | C7 | H10 | 110.8° | 111.0° |
| C8 | C7 | H9 | 110.8° | 111.0° |
| C7 | C8 | H12 | 111.0° | 110.7° |
| C7 | C8 | H11 | 111.0° | 110.8° |
| N | C9 | C8 | 102.3° | 107.2° |
| N | C9 | C10 | 113.6° | 109.9° |
| N | C9 | H | 109.7° | 110.1° |
| C8 | C9 | C10 | 112.9° | 109.9° |
| C9 | C8 | H12 | 111.0° | 110.7° |
| C9 | C8 | H11 | 111.0° | 110.7° |
| C8 | C9 | H | 108.9° | 109.9° |
| C9 | C10 | C11 | 118.2° | 120.0° |
| C9 | C10 | C15 | 122.8° | 120.0° |
| C10 | C9 | H | 109.2° | 109.9° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C11 | C10 | C15 | 118.6° | 120.0° |
| C10 | C11 | H13 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H14 | 119.8° | 120.0° |
| C12 | C11 | H13 | 119.7° | 119.9° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C12 | C13 | H15 | 120.7° | 120.0° |
| C13 | C12 | H14 | 119.8° | 120.0° |
| C13 | C14 | CL | 119.0° | 120.0° |
| C13 | C14 | C15 | 121.6° | 119.9° |
| C14 | C13 | H15 | 120.7° | 120.0° |
| CL | C14 | C15 | 119.2° | 120.0° |
| C14 | C15 | C10 | 119.6° | 120.0° |
| C14 | C15 | H16 | 120.2° | 120.0° |
| C10 | C15 | H16 | 120.2° | 120.0° |
| C3 | C16 | N1 | 123.7° | 120.7° |
| C3 | C16 | H17 | 118.1° | 119.6° |
| C16 | N1 | C17 | 117.6° | 121.7° |
| N1 | C16 | H17 | 118.2° | 119.6° |
| N1 | C17 | C1 | 123.8° | 120.8° |
| N1 | C17 | H18 | 118.1° | 119.6° |
| C1 | C17 | H18 | 118.1° | 119.6° |
| H5 | C4 | H6 | 109.4° | 109.4° |
| H8 | C6 | H7 | 109.5° | 110.3° |
| H10 | C7 | H9 | 109.5° | 110.9° |
| H12 | C8 | H11 | 109.5° | 110.8° |
| H3 | C | H1 | 109.5° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C17 | 178.5° | 179.9° |
| C | C1 | C2 | C3 | 178.9° | 180.0° |
| C | C1 | C17 | N1 | 177.6° | 179.9° |
| C | C1 | C17 | H18 | 2.4° | 0.0° |
| C | C1 | C2 | H4 | 1.1° | 0.1° |
| C1 | C | H3 | H1 | 120.0° | 119.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 174.2° | 180.0° |
| C1 | C2 | C3 | C16 | 1.0° | 0.1° |
| C2 | C1 | C17 | N1 | 0.9° | 0.0° |
| C2 | C1 | C17 | H18 | 179.1° | 180.0° |
| C2 | C1 | C | H3 | 89.2° | 90.0° |
| C2 | C1 | C | H1 | 150.7° | 150.1° |
| C2 | C1 | C | H2 | 30.8° | 30.0° |
| C2 | C3 | C4 | C16 | 172.9° | 179.9° |
| C2 | C3 | C4 | C5 | 70.2° | 90.0° |
| C2 | C3 | C16 | N1 | 3.9° | 0.1° |
| C3 | C2 | C1 | C17 | 0.4° | 0.1° |
| C2 | C3 | C4 | H5 | 50.3° | 30.0° |
| C2 | C3 | C4 | H6 | 169.3° | 150.0° |
| C2 | C3 | C16 | H17 | 176.1° | 179.9° |
| C3 | C4 | C5 | H5 | 120.5° | 120.0° |
| C3 | C4 | C5 | H6 | 120.5° | 120.0° |
| C3 | C4 | C5 | N | 164.2° | 180.0° |
| C3 | C4 | C5 | O | 16.7° | 0.0° |
| C4 | C3 | C16 | N1 | 177.1° | 180.0° |
| C3 | C4 | H5 | H6 | 118.5° | 120.0° |
| C4 | C3 | C2 | H4 | 5.7° | 0.1° |
| C4 | C3 | C16 | H17 | 2.9° | 0.0° |
| C4 | C5 | N | O | 179.1° | 180.0° |
| C4 | C5 | N | C6 | 1.5° | 0.0° |
| C4 | C5 | N | C9 | 177.2° | 180.0° |
| C5 | C4 | C3 | C16 | 116.9° | 90.1° |
| C5 | C4 | H5 | H6 | 118.6° | 120.0° |
| C5 | N | C6 | C9 | 176.1° | 180.0° |
| C5 | N | C6 | C7 | 177.8° | 155.8° |
| C5 | N | C9 | C8 | 159.1° | 178.9° |
| C5 | N | C9 | C10 | 79.0° | 61.7° |
| N | C5 | C4 | H5 | 43.7° | 59.9° |
| N | C5 | C4 | H6 | 75.3° | 60.0° |
| C5 | N | C6 | H8 | 63.1° | 85.3° |
| C5 | N | C6 | H7 | 58.8° | 37.0° |
| C5 | N | C9 | H | 43.6° | 59.4° |
| N | C6 | C7 | H8 | 119.1° | 118.9° |
| N | C6 | C7 | H7 | 119.1° | 118.9° |
| N | C6 | C7 | C8 | 27.1° | 37.0° |
| C6 | N | C9 | C8 | 17.2° | 1.0° |
| C6 | N | C9 | C10 | 104.8° | 118.3° |
| C6 | N | C5 | O | 179.4° | 180.0° |
| N | C6 | H8 | H7 | 122.6° | 122.4° |
| N | C6 | C7 | H10 | 146.3° | 81.1° |
| N | C6 | C7 | H9 | 92.0° | 155.0° |
| C6 | N | C9 | H | 132.6° | 120.5° |
| C6 | C7 | C8 | H10 | 119.2° | 118.1° |
| C6 | C7 | C8 | H9 | 119.1° | 118.0° |
| C7 | C6 | N | C9 | 6.1° | 24.1° |
| C6 | C7 | C8 | C9 | 37.9° | 35.5° |
| C7 | C6 | H8 | H7 | 122.6° | 122.2° |
| C6 | C7 | H10 | H9 | 122.5° | 123.9° |
| C6 | C7 | C8 | H12 | 81.1° | 153.9° |
| C6 | C7 | C8 | H11 | 157.0° | 82.8° |
| C7 | C8 | C9 | N | 33.3° | 22.2° |
| C7 | C8 | C9 | H12 | 119.0° | 118.4° |
| C7 | C8 | C9 | H11 | 119.0° | 118.4° |
| C7 | C8 | C9 | C10 | 89.2° | 141.6° |
| C8 | C7 | C6 | H8 | 92.0° | 81.9° |
| C8 | C7 | C6 | H7 | 146.2° | 156.0° |
| C8 | C7 | H10 | H9 | 122.4° | 123.9° |
| C7 | C8 | H12 | H11 | 122.8° | 123.3° |
| C7 | C8 | C9 | H | 149.4° | 97.4° |
| N | C9 | C8 | C10 | 122.5° | 119.4° |
| N | C9 | C8 | H | 116.1° | 119.6° |
| N | C9 | C10 | H | 122.8° | 121.2° |
| N | C9 | C10 | C11 | 161.6° | 140.8° |
| N | C9 | C10 | C15 | 25.5° | 39.5° |
| C9 | N | C5 | O | 3.7° | 0.1° |
| C9 | N | C6 | H8 | 113.0° | 94.7° |
| C9 | N | C6 | H7 | 125.1° | 143.0° |
| N | C9 | C8 | H12 | 85.7° | 140.6° |
| N | C9 | C8 | H11 | 152.3° | 96.2° |
| C8 | C9 | C10 | H | 121.2° | 121.0° |
| C8 | C9 | C10 | C11 | 82.4° | 101.5° |
| C8 | C9 | C10 | C15 | 90.4° | 78.3° |
| C9 | C8 | C7 | H10 | 157.1° | 82.6° |
| C9 | C8 | C7 | H9 | 81.2° | 153.6° |
| C9 | C8 | H12 | H11 | 122.9° | 123.2° |
| C9 | C10 | C11 | C15 | 173.1° | 179.8° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C9 | C10 | C15 | C14 | 179.4° | 180.0° |
| C10 | C9 | C8 | H12 | 151.8° | 100.0° |
| C10 | C9 | C8 | H11 | 29.8° | 23.2° |
| C9 | C10 | C15 | H16 | 0.6° | 0.1° |
| C9 | C10 | C11 | H13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 5.1° | 0.0° |
| C11 | C10 | C15 | C14 | 6.6° | 0.2° |
| C11 | C10 | C15 | H16 | 173.4° | 179.7° |
| C11 | C10 | C9 | H | 38.8° | 19.5° |
| C10 | C11 | C12 | H14 | 174.9° | 179.7° |
| C11 | C12 | C13 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 4.8° | 0.3° |
| C12 | C11 | C10 | C15 | 6.0° | 0.2° |
| C11 | C12 | C13 | H15 | 175.2° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 179.6° |
| C12 | C13 | C14 | CL | 179.2° | 179.8° |
| C12 | C13 | C14 | C15 | 5.6° | 0.4° |
| C13 | C12 | C11 | H13 | 174.9° | 180.0° |
| C13 | C14 | CL | C15 | 175.3° | 179.9° |
| C13 | C14 | C15 | C10 | 6.6° | 0.1° |
| C13 | C14 | C15 | H16 | 173.4° | 180.0° |
| C14 | C13 | C12 | H14 | 175.2° | 180.0° |
| CL | C14 | C15 | C10 | 178.2° | 180.0° |
| CL | C14 | C13 | H15 | 0.8° | 0.2° |
| CL | C14 | C15 | H16 | 1.8° | 0.1° |
| C14 | C15 | C10 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | H15 | 174.4° | 179.9° |
| C15 | C10 | C9 | H | 148.4° | 160.7° |
| C15 | C10 | C11 | H13 | 174.1° | 179.8° |
| O | C5 | C4 | H5 | 137.2° | 120.0° |
| O | C5 | C4 | H6 | 103.8° | 120.0° |
| C3 | C16 | N1 | H17 | 180.0° | 180.0° |
| C3 | C16 | N1 | C17 | 5.1° | 0.0° |
| C16 | C3 | C4 | H5 | 122.6° | 149.9° |
| C16 | C3 | C4 | H6 | 3.6° | 29.9° |
| C16 | C3 | C2 | H4 | 178.9° | 180.0° |
| C16 | N1 | C17 | C1 | 3.5° | 0.0° |
| C16 | N1 | C17 | H18 | 176.5° | 180.0° |
| N1 | C17 | C1 | H18 | 180.0° | 180.0° |
| C17 | N1 | C16 | H17 | 174.9° | 180.0° |
| C17 | C1 | C2 | H4 | 179.7° | 180.0° |
| C17 | C1 | C | H3 | 89.2° | 89.9° |
| C17 | C1 | C | H1 | 30.8° | 30.0° |
| C17 | C1 | C | H2 | 150.8° | 150.0° |
| H8 | C6 | C7 | H10 | 27.2° | 160.1° |
| H8 | C6 | C7 | H9 | 148.9° | 36.2° |
| H7 | C6 | C7 | H10 | 94.7° | 37.9° |
| H7 | C6 | C7 | H9 | 27.0° | 86.0° |
| H10 | C7 | C8 | H12 | 38.1° | 35.8° |
| H10 | C7 | C8 | H11 | 83.9° | 159.1° |
| H9 | C7 | C8 | H12 | 159.8° | 88.1° |
| H9 | C7 | C8 | H11 | 37.8° | 35.2° |
| H12 | C8 | C9 | H | 30.3° | 21.0° |
| H11 | C8 | C9 | H | 91.6° | 144.2° |
| H15 | C13 | C12 | H14 | 4.8° | 0.4° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
| H14 | C12 | C11 | H13 | 5.1° | 0.3° |
