XJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C7 | sing | 1.74Å | 1.73Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| O1 | C18 | doub | 1.21Å | 1.23Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | N3 | sing | 1.35Å | 1.32Å | |
| C10 | C17 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.46Å | 1.46Å | |
| C | N2 | sing | 1.35Å | 1.34Å | |
| C | C1 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.35Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C2 | N | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C7 | C6 | 119.1° | 119.8° |
| CL | C7 | C8 | 118.9° | 119.9° |
| C6 | C7 | C8 | 122.0° | 120.3° |
| C7 | C6 | C5 | 117.3° | 120.1° |
| C7 | C6 | H5 | 121.3° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.2° |
| C7 | C8 | H2 | 120.4° | 119.9° |
| C6 | C5 | F | 117.8° | 120.1° |
| C6 | C5 | C4 | 123.2° | 119.8° |
| C5 | C6 | H5 | 121.3° | 119.9° |
| C8 | C9 | C4 | 121.1° | 119.9° |
| C9 | C8 | H2 | 120.4° | 119.9° |
| C8 | C9 | H4 | 119.4° | 120.1° |
| F | C5 | C4 | 118.9° | 120.1° |
| C5 | C4 | C9 | 117.1° | 119.8° |
| C5 | C4 | C3 | 123.0° | 120.1° |
| O1 | C18 | C17 | 120.1° | 120.0° |
| O1 | C18 | N3 | 123.6° | 120.0° |
| O | C | N2 | 122.3° | 120.0° |
| O | C | C1 | 120.6° | 120.0° |
| C9 | C4 | C3 | 119.9° | 120.1° |
| C4 | C9 | H4 | 119.4° | 120.0° |
| C4 | C3 | C1 | 129.4° | 126.5° |
| C4 | C3 | N1 | 119.0° | 126.5° |
| C15 | C16 | C11 | 121.1° | 120.0° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C15 | C16 | H12 | 119.5° | 120.0° |
| C16 | C15 | H13 | 120.6° | 120.0° |
| C16 | C11 | C10 | 119.9° | 120.0° |
| C16 | C11 | C12 | 119.1° | 120.1° |
| C11 | C16 | H12 | 119.5° | 120.0° |
| C15 | C14 | F1 | 118.9° | 120.0° |
| C15 | C14 | C13 | 121.3° | 120.0° |
| C14 | C15 | H13 | 120.6° | 120.0° |
| C17 | C18 | N3 | 115.9° | 120.0° |
| C18 | C17 | C10 | 109.3° | 109.5° |
| C18 | C17 | H9 | 109.5° | 109.5° |
| C18 | C17 | H10 | 109.5° | 109.5° |
| C18 | N3 | H6 | 120.0° | 120.0° |
| C18 | N3 | H7 | 120.0° | 120.0° |
| C17 | C10 | C11 | 108.2° | 109.5° |
| C17 | C10 | N2 | 110.2° | 109.5° |
| C10 | C17 | H9 | 109.5° | 109.4° |
| C10 | C17 | H10 | 109.5° | 109.4° |
| C17 | C10 | H11 | 107.9° | 109.4° |
| C11 | C10 | N2 | 113.6° | 109.5° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C11 | C10 | H11 | 108.1° | 109.5° |
| C10 | N2 | C | 120.4° | 120.0° |
| C10 | N2 | H3 | 119.8° | 120.0° |
| N2 | C10 | H11 | 108.7° | 109.4° |
| N2 | C | C1 | 117.1° | 120.0° |
| C | N2 | H3 | 119.8° | 120.0° |
| C | C1 | C3 | 127.8° | 126.8° |
| C | C1 | C2 | 127.8° | 126.8° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| C1 | C3 | N1 | 111.6° | 107.0° |
| C3 | C1 | C2 | 104.3° | 106.4° |
| C3 | N1 | N | 103.6° | 109.0° |
| F1 | C14 | C13 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.6° | 119.9° |
| C14 | C13 | CL1 | 120.9° | 120.0° |
| C1 | C2 | N | 107.0° | 107.8° |
| C1 | C2 | H8 | 126.5° | 126.0° |
| C12 | C13 | CL1 | 119.4° | 120.0° |
| C13 | C12 | H14 | 120.0° | 120.0° |
| N1 | N | C2 | 113.5° | 109.7° |
| N1 | N | H1 | 123.3° | 125.2° |
| N | C2 | H8 | 126.5° | 126.1° |
| C2 | N | H1 | 123.2° | 125.1° |
| H6 | N3 | H7 | 120.0° | 120.0° |
| H9 | C17 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C7 | C6 | C8 | 179.8° | 179.8° |
| CL | C7 | C6 | C5 | 179.3° | 179.8° |
| CL | C7 | C8 | C9 | 179.1° | 179.7° |
| CL | C7 | C8 | H2 | 1.0° | 0.3° |
| CL | C7 | C6 | H5 | 0.7° | 0.3° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C6 | C5 | F | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | C7 | C8 | H2 | 179.2° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 179.5° | 179.9° |
| C6 | C5 | F | C4 | 179.4° | 179.9° |
| C6 | C5 | C4 | C9 | 1.3° | 0.1° |
| C6 | C5 | C4 | C3 | 177.3° | 180.0° |
| C8 | C9 | C4 | C5 | 1.0° | 0.0° |
| C8 | C9 | C4 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 177.7° | 180.0° |
| F | C5 | C4 | C9 | 179.3° | 180.0° |
| F | C5 | C4 | C3 | 2.1° | 0.0° |
| F | C5 | C6 | H5 | 0.0° | 0.1° |
| C5 | C4 | C9 | C3 | 178.7° | 180.0° |
| C5 | C4 | C3 | C1 | 59.1° | 131.0° |
| C5 | C4 | C3 | N1 | 120.6° | 49.1° |
| C5 | C4 | C9 | H4 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.4° | 180.0° |
| O1 | C18 | C17 | N3 | 172.8° | 180.0° |
| O1 | C18 | C17 | C10 | 59.0° | 4.3° |
| O1 | C18 | N3 | H6 | 0.0° | 0.0° |
| O1 | C18 | N3 | H7 | 180.0° | 180.0° |
| O1 | C18 | C17 | H9 | 61.0° | 124.3° |
| O1 | C18 | C17 | H10 | 178.9° | 115.6° |
| O | C | N2 | C10 | 10.0° | 5.1° |
| O | C | N2 | C1 | 178.3° | 179.9° |
| O | C | C1 | C3 | 2.9° | 5.5° |
| O | C | C1 | C2 | 171.9° | 174.6° |
| O | C | N2 | H3 | 170.0° | 174.7° |
| C9 | C4 | C3 | C1 | 119.6° | 49.1° |
| C9 | C4 | C3 | N1 | 60.7° | 130.9° |
| C4 | C9 | C8 | H2 | 180.0° | 180.0° |
| C4 | C3 | C1 | C | 5.6° | 0.0° |
| C4 | C3 | C1 | N1 | 179.7° | 180.0° |
| C4 | C3 | C1 | C2 | 178.7° | 180.0° |
| C4 | C3 | N1 | N | 178.8° | 179.9° |
| C3 | C4 | C9 | H4 | 2.3° | 0.0° |
| C15 | C16 | C11 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 172.5° | 180.0° |
| C15 | C16 | C11 | C12 | 1.6° | 0.2° |
| C16 | C15 | C14 | F1 | 173.2° | 180.0° |
| C16 | C15 | C14 | C13 | 2.2° | 0.1° |
| C11 | C16 | C15 | C14 | 0.6° | 0.1° |
| C16 | C11 | C10 | C17 | 78.6° | 80.3° |
| C16 | C11 | C10 | C12 | 173.9° | 179.7° |
| C16 | C11 | C10 | N2 | 158.7° | 39.8° |
| C16 | C11 | C12 | C13 | 2.2° | 0.5° |
| C16 | C11 | C10 | H11 | 38.0° | 159.7° |
| C11 | C16 | C15 | H13 | 179.4° | 180.0° |
| C16 | C11 | C12 | H14 | 177.8° | 179.8° |
| C15 | C14 | F1 | C13 | 175.5° | 179.9° |
| C15 | C14 | C13 | C12 | 1.6° | 0.2° |
| C15 | C14 | C13 | CL1 | 177.6° | 179.9° |
| C14 | C15 | C16 | H12 | 179.4° | 180.0° |
| C18 | C17 | C10 | H9 | 120.0° | 120.0° |
| C18 | C17 | C10 | H10 | 120.0° | 120.0° |
| C18 | C17 | C10 | C11 | 179.8° | 174.4° |
| C18 | C17 | C10 | N2 | 55.4° | 65.6° |
| C17 | C18 | N3 | H6 | 172.5° | 180.0° |
| C17 | C18 | N3 | H7 | 7.4° | 0.1° |
| C18 | C17 | H9 | H10 | 120.1° | 120.0° |
| C18 | C17 | C10 | H11 | 63.1° | 54.4° |
| N3 | C18 | C17 | C10 | 113.8° | 175.6° |
| C18 | N3 | H6 | H7 | 180.0° | 179.9° |
| N3 | C18 | C17 | H9 | 126.2° | 55.6° |
| N3 | C18 | C17 | H10 | 6.1° | 64.4° |
| C17 | C10 | C11 | N2 | 122.7° | 120.0° |
| C17 | C10 | C11 | H11 | 116.6° | 120.0° |
| C17 | C10 | N2 | H11 | 118.0° | 119.9° |
| C17 | C10 | N2 | C | 147.6° | 152.9° |
| C17 | C10 | C11 | C12 | 95.3° | 100.0° |
| C17 | C10 | N2 | H3 | 32.4° | 27.3° |
| C10 | C17 | H9 | H10 | 120.0° | 119.9° |
| C11 | C10 | N2 | H11 | 120.4° | 120.0° |
| C11 | C10 | N2 | C | 90.8° | 87.1° |
| C10 | C11 | C12 | C13 | 171.8° | 179.7° |
| C11 | C10 | N2 | H3 | 89.2° | 92.8° |
| C11 | C10 | C17 | H9 | 59.9° | 54.4° |
| C11 | C10 | C17 | H10 | 60.2° | 65.6° |
| C10 | C11 | C16 | H12 | 7.6° | 0.0° |
| C10 | C11 | C12 | H14 | 8.2° | 0.0° |
| C10 | N2 | C | H3 | 180.0° | 179.8° |
| C10 | N2 | C | C1 | 168.3° | 174.8° |
| N2 | C10 | C11 | C12 | 27.4° | 140.0° |
| N2 | C10 | C17 | H9 | 175.4° | 174.4° |
| N2 | C10 | C17 | H10 | 64.6° | 54.5° |
| N2 | C | C1 | C3 | 178.8° | 174.6° |
| N2 | C | C1 | C2 | 6.4° | 5.3° |
| C | N2 | C10 | H11 | 29.5° | 32.9° |
| C | C1 | C3 | C2 | 175.7° | 180.0° |
| C | C1 | C3 | N1 | 174.7° | 179.9° |
| C | C1 | C2 | N | 175.1° | 179.9° |
| C1 | C | N2 | H3 | 11.7° | 5.4° |
| C | C1 | C2 | H8 | 4.9° | 0.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.5° |
| C11 | C12 | C13 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | CL1 | 179.8° | 179.8° |
| C12 | C11 | C10 | H11 | 148.1° | 20.0° |
| C12 | C11 | C16 | H12 | 178.4° | 179.7° |
| C1 | C3 | N1 | N | 0.9° | 0.0° |
| C3 | C1 | C2 | N | 0.6° | 0.0° |
| C3 | C1 | C2 | H8 | 179.4° | 180.0° |
| N1 | C3 | C1 | C2 | 1.0° | 0.0° |
| C3 | N1 | N | C2 | 0.6° | 0.0° |
| C3 | N1 | N | H1 | 179.4° | 180.0° |
| F1 | C14 | C13 | C12 | 173.8° | 179.7° |
| F1 | C14 | C13 | CL1 | 7.0° | 0.0° |
| F1 | C14 | C15 | H13 | 6.8° | 0.1° |
| C14 | C13 | C12 | CL1 | 179.2° | 179.7° |
| C13 | C14 | C15 | H13 | 177.8° | 180.0° |
| C14 | C13 | C12 | H14 | 179.4° | 179.8° |
| C1 | C2 | N | N1 | 0.1° | 0.0° |
| C1 | C2 | N | H8 | 180.0° | 179.9° |
| C1 | C2 | N | H1 | 180.0° | 180.0° |
| N1 | N | C2 | H1 | 180.0° | 180.0° |
| N1 | N | C2 | H8 | 179.9° | 180.0° |
| CL1 | C13 | C12 | H14 | 0.2° | 0.1° |
| H2 | C8 | C9 | H4 | 0.0° | 0.0° |
| H3 | N2 | C10 | H11 | 150.5° | 147.2° |
| H8 | C2 | N | H1 | 0.0° | 0.1° |
| H9 | C17 | C10 | H11 | 56.9° | 65.6° |
| H10 | C17 | C10 | H11 | 176.9° | 174.4° |
| H12 | C16 | C15 | H13 | 0.6° | 0.1° |
