XJ9
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 | 1.38Å | 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 | 1.34Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.71Å | |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.73Å | |
| C5 | O | doub | 1.21Å | 1.22Å | |
| C15 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.3° | 120.4° |
| C | C1 | C16 | 122.2° | 120.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C2 | C3 | 121.1° | 118.4° |
| C2 | C1 | C16 | 116.3° | 119.1° |
| C1 | C2 | H3 | 119.5° | 120.8° |
| C2 | C3 | C4 | 121.4° | 120.4° |
| C2 | C3 | C15 | 117.4° | 119.2° |
| C3 | C2 | H3 | 119.5° | 120.8° |
| C3 | C4 | C5 | 109.8° | 109.5° |
| C4 | C3 | C15 | 121.2° | 120.4° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C4 | C5 | N | 115.9° | 120.0° |
| C4 | C5 | O | 121.9° | 120.0° |
| C5 | C4 | H4 | 109.4° | 109.4° |
| C5 | C4 | H5 | 109.4° | 109.5° |
| C5 | N | C6 | 126.5° | 121.3° |
| C5 | N | C10 | 118.1° | 121.4° |
| N | C5 | O | 122.2° | 120.0° |
| N | C6 | C7 | 109.3° | 107.9° |
| C6 | N | C10 | 114.7° | 117.3° |
| N | C6 | H6 | 109.5° | 109.8° |
| N | C6 | H7 | 109.5° | 109.8° |
| C6 | C7 | C8 | 111.5° | 110.9° |
| C7 | C6 | H6 | 109.5° | 109.8° |
| C7 | C6 | H7 | 109.5° | 109.8° |
| C6 | C7 | H8 | 109.0° | 109.2° |
| C6 | C7 | H9 | 109.0° | 109.2° |
| C7 | C8 | C9 | 119.7° | 117.5° |
| C7 | C8 | C11 | 121.5° | 122.9° |
| C8 | C7 | H8 | 109.0° | 109.2° |
| C8 | C7 | H9 | 109.0° | 109.2° |
| C9 | C8 | C11 | 118.8° | 119.5° |
| C8 | C9 | C14 | 120.9° | 120.6° |
| C8 | C9 | H10 | 119.5° | 119.8° |
| N | C10 | C11 | 110.3° | 109.7° |
| N | C10 | H12 | 109.3° | 109.4° |
| N | C10 | H11 | 109.3° | 109.4° |
| C10 | C11 | C8 | 121.4° | 122.3° |
| C10 | C11 | C12 | 119.2° | 117.7° |
| C11 | C10 | H12 | 109.3° | 109.4° |
| C11 | C10 | H11 | 109.2° | 109.4° |
| C8 | C11 | C12 | 119.2° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.5° |
| C11 | C12 | H13 | 119.7° | 119.8° |
| C12 | C13 | CL | 118.6° | 120.2° |
| C12 | C13 | C14 | 120.4° | 119.7° |
| C13 | C12 | H13 | 119.7° | 119.7° |
| CL | C13 | C14 | 120.9° | 120.2° |
| C13 | C14 | C9 | 119.4° | 119.8° |
| C13 | C14 | CL1 | 120.7° | 120.1° |
| C9 | C14 | CL1 | 119.9° | 120.1° |
| C14 | C9 | H10 | 119.6° | 119.7° |
| C3 | C15 | N1 | 123.2° | 120.8° |
| C3 | C15 | H14 | 118.4° | 119.6° |
| C15 | N1 | C16 | 117.7° | 121.7° |
| N1 | C15 | H14 | 118.4° | 119.6° |
| N1 | C16 | C1 | 124.0° | 120.8° |
| N1 | C16 | H15 | 118.0° | 119.6° |
| C1 | C16 | H15 | 118.0° | 119.6° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.8° |
| H8 | C7 | H9 | 109.5° | 109.2° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C16 | 176.1° | 179.9° |
| C | C1 | C2 | C3 | 179.8° | 179.9° |
| C | C1 | C16 | N1 | 178.8° | 180.0° |
| C | C1 | C2 | H3 | 0.2° | 0.0° |
| C | C1 | C16 | H15 | 1.2° | 0.1° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.1° | 180.0° |
| C1 | C2 | C3 | C15 | 5.2° | 0.0° |
| C2 | C1 | C16 | N1 | 2.7° | 0.0° |
| C2 | C1 | C16 | H15 | 177.3° | 180.0° |
| C2 | C1 | C | H2 | 92.0° | 90.0° |
| C2 | C1 | C | H | 148.0° | 150.0° |
| C2 | C1 | C | H1 | 28.0° | 30.0° |
| C2 | C3 | C4 | C15 | 176.6° | 180.0° |
| C2 | C3 | C4 | C5 | 81.5° | 90.0° |
| C2 | C3 | C15 | N1 | 5.9° | 0.0° |
| C3 | C2 | C1 | C16 | 3.7° | 0.0° |
| C2 | C3 | C4 | H4 | 38.5° | 150.0° |
| C2 | C3 | C4 | H5 | 158.4° | 30.0° |
| C2 | C3 | C15 | H14 | 174.1° | 180.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | N | 172.1° | 180.0° |
| C3 | C4 | C5 | O | 6.8° | 0.0° |
| C4 | C3 | C15 | N1 | 177.4° | 180.0° |
| C3 | C4 | H4 | H5 | 119.8° | 120.0° |
| C4 | C3 | C15 | H14 | 2.6° | 0.0° |
| C4 | C3 | C2 | H3 | 1.9° | 0.1° |
| C4 | C5 | N | O | 178.9° | 179.9° |
| C4 | C5 | N | C6 | 6.0° | 180.0° |
| C4 | C5 | N | C10 | 175.8° | 0.0° |
| C5 | C4 | C3 | C15 | 101.8° | 90.0° |
| C5 | C4 | H4 | H5 | 119.9° | 120.0° |
| C5 | N | C6 | C10 | 170.1° | 180.0° |
| C5 | N | C6 | C7 | 104.2° | 115.7° |
| C5 | N | C10 | C11 | 120.4° | 135.6° |
| N | C5 | C4 | H4 | 52.1° | 60.0° |
| N | C5 | C4 | H5 | 67.8° | 60.0° |
| C5 | N | C6 | H6 | 135.8° | 3.9° |
| C5 | N | C6 | H7 | 15.8° | 124.7° |
| C5 | N | C10 | H12 | 0.3° | 15.6° |
| C5 | N | C10 | H11 | 119.5° | 104.4° |
| N | C6 | C7 | H6 | 120.0° | 119.6° |
| N | C6 | C7 | H7 | 120.0° | 119.6° |
| N | C6 | C7 | C8 | 46.1° | 47.4° |
| C6 | N | C10 | C11 | 50.5° | 44.4° |
| C6 | N | C5 | O | 175.1° | 0.0° |
| N | C6 | H6 | H7 | 120.0° | 120.8° |
| N | C6 | C7 | H8 | 166.4° | 167.8° |
| N | C6 | C7 | H9 | 74.3° | 73.0° |
| C6 | N | C10 | H12 | 170.7° | 164.4° |
| C6 | N | C10 | H11 | 69.5° | 75.6° |
| C6 | C7 | C8 | H8 | 120.3° | 120.3° |
| C6 | C7 | C8 | H9 | 120.3° | 120.3° |
| C6 | C7 | C8 | C9 | 162.5° | 160.3° |
| C7 | C6 | N | C10 | 65.9° | 64.3° |
| C6 | C7 | C8 | C11 | 18.9° | 19.8° |
| C7 | C6 | H6 | H7 | 120.1° | 120.7° |
| C6 | C7 | H8 | H9 | 119.1° | 119.3° |
| C7 | C8 | C9 | C11 | 178.6° | 179.9° |
| C7 | C8 | C11 | C10 | 5.6° | 0.9° |
| C7 | C8 | C11 | C12 | 179.7° | 179.4° |
| C7 | C8 | C9 | C14 | 179.6° | 179.6° |
| C8 | C7 | C6 | H6 | 73.9° | 167.0° |
| C8 | C7 | C6 | H7 | 166.0° | 72.2° |
| C8 | C7 | H8 | H9 | 119.1° | 119.3° |
| C7 | C8 | C9 | H10 | 0.4° | 0.4° |
| C9 | C8 | C11 | C10 | 175.8° | 179.2° |
| C9 | C8 | C11 | C12 | 1.1° | 0.5° |
| C8 | C9 | C14 | C13 | 4.8° | 0.1° |
| C8 | C9 | C14 | H10 | 180.0° | 180.0° |
| C8 | C9 | C14 | CL1 | 175.1° | 179.9° |
| C9 | C8 | C7 | H8 | 42.2° | 40.0° |
| C9 | C8 | C7 | H9 | 77.2° | 79.3° |
| N | C10 | C11 | H12 | 120.1° | 120.0° |
| N | C10 | C11 | H11 | 120.1° | 120.0° |
| N | C10 | C11 | C8 | 19.8° | 11.2° |
| N | C10 | C11 | C12 | 165.6° | 169.1° |
| C10 | N | C5 | O | 5.3° | 180.0° |
| C10 | N | C6 | H6 | 54.1° | 176.1° |
| C10 | N | C6 | H7 | 174.1° | 55.3° |
| N | C10 | H12 | H11 | 119.6° | 119.9° |
| C10 | C11 | C8 | C12 | 174.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 179.4° |
| C11 | C10 | H12 | H11 | 119.6° | 119.9° |
| C10 | C11 | C12 | H13 | 0.1° | 0.6° |
| C8 | C11 | C12 | C13 | 5.1° | 0.4° |
| C11 | C8 | C9 | C14 | 1.0° | 0.3° |
| C11 | C8 | C7 | H8 | 139.2° | 140.1° |
| C11 | C8 | C7 | H9 | 101.4° | 100.6° |
| C8 | C11 | C10 | H12 | 139.9° | 131.2° |
| C8 | C11 | C10 | H11 | 100.3° | 108.8° |
| C8 | C11 | C12 | H13 | 174.9° | 179.7° |
| C11 | C8 | C9 | H10 | 179.0° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | CL | 175.1° | 180.0° |
| C11 | C12 | C13 | C14 | 9.1° | 0.0° |
| C12 | C11 | C10 | H12 | 45.4° | 49.0° |
| C12 | C11 | C10 | H11 | 74.3° | 70.9° |
| C12 | C13 | CL | C14 | 175.8° | 180.0° |
| C12 | C13 | C14 | C9 | 8.8° | 0.2° |
| C12 | C13 | C14 | CL1 | 171.1° | 179.8° |
| CL | C13 | C14 | C9 | 175.5° | 179.8° |
| CL | C13 | C14 | CL1 | 4.6° | 0.2° |
| CL | C13 | C12 | H13 | 4.8° | 0.0° |
| C13 | C14 | C9 | CL1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 170.9° | 180.0° |
| C13 | C14 | C9 | H10 | 175.2° | 179.9° |
| CL1 | C14 | C9 | H10 | 4.9° | 0.0° |
| O | C5 | C4 | H4 | 126.8° | 120.0° |
| O | C5 | C4 | H5 | 113.3° | 120.0° |
| C3 | C15 | N1 | H14 | 180.0° | 180.0° |
| C3 | C15 | N1 | C16 | 4.9° | 0.0° |
| C15 | C3 | C4 | H4 | 138.1° | 30.0° |
| C15 | C3 | C4 | H5 | 18.2° | 150.0° |
| C15 | C3 | C2 | H3 | 174.8° | 179.9° |
| C15 | N1 | C16 | C1 | 3.3° | 0.1° |
| C15 | N1 | C16 | H15 | 176.7° | 180.0° |
| N1 | C16 | C1 | H15 | 180.0° | 180.0° |
| C16 | N1 | C15 | H14 | 175.1° | 180.0° |
| C16 | C1 | C2 | H3 | 176.4° | 179.9° |
| C16 | C1 | C | H2 | 92.1° | 90.1° |
| C16 | C1 | C | H | 27.9° | 29.9° |
| C16 | C1 | C | H1 | 147.9° | 150.0° |
| H6 | C6 | C7 | H8 | 46.4° | 72.6° |
| H6 | C6 | C7 | H9 | 165.8° | 46.7° |
| H7 | C6 | C7 | H8 | 73.7° | 48.1° |
| H7 | C6 | C7 | H9 | 45.7° | 167.4° |
| H2 | C | H | H1 | 120.0° | 119.9° |
