XLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C4 | sing | 1.46Å | 1.44Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 121.3° | 120.5° |
| C9 | C8 | C7 | 121.6° | 120.6° |
| C9 | C8 | H13 | 119.2° | 119.7° |
| C8 | C9 | H14 | 119.3° | 119.7° |
| C9 | C10 | C11 | 118.8° | 119.8° |
| C10 | C9 | H14 | 119.3° | 119.8° |
| C9 | C10 | H15 | 120.6° | 120.1° |
| C8 | C7 | C6 | 117.1° | 119.8° |
| C8 | C7 | H12 | 121.5° | 120.1° |
| C7 | C8 | H13 | 119.2° | 119.7° |
| C10 | C11 | C6 | 118.6° | 119.9° |
| C10 | C11 | C4 | 134.0° | 134.0° |
| C11 | C10 | H15 | 120.6° | 120.1° |
| C7 | C6 | C11 | 122.5° | 119.4° |
| C7 | C6 | N2 | 130.1° | 133.5° |
| C6 | C7 | H12 | 121.4° | 120.1° |
| C6 | C11 | C4 | 107.3° | 106.1° |
| C11 | C6 | N2 | 107.4° | 107.1° |
| C11 | C4 | C2 | 126.0° | 126.5° |
| C11 | C4 | C5 | 105.6° | 107.0° |
| C6 | N2 | C5 | 109.1° | 109.9° |
| C6 | N2 | H11 | 125.5° | 125.1° |
| C4 | C2 | C1 | 112.4° | 109.5° |
| C4 | C2 | C3 | 113.8° | 109.4° |
| C2 | C4 | C5 | 128.4° | 126.5° |
| C4 | C2 | H4 | 106.6° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 106.4° | 109.5° |
| C2 | C3 | N1 | 114.3° | 109.4° |
| C3 | C2 | H4 | 106.3° | 109.5° |
| C2 | C3 | H5 | 108.2° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C4 | C5 | N2 | 110.6° | 110.0° |
| C4 | C5 | H10 | 124.7° | 125.0° |
| N1 | C3 | H5 | 108.3° | 109.5° |
| N1 | C3 | H6 | 108.3° | 109.5° |
| C3 | N1 | H7 | 109.5° | 111.1° |
| C3 | N1 | H8 | 109.5° | 111.0° |
| N2 | C5 | H10 | 124.7° | 125.1° |
| C5 | N2 | H11 | 125.5° | 125.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | N1 | H8 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.4° |
| C9 | C8 | C7 | C6 | 0.3° | 0.1° |
| C9 | C8 | C7 | H12 | 179.7° | 180.0° |
| C8 | C9 | C10 | H15 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C10 | C11 | H15 | 180.0° | 179.6° |
| C9 | C10 | C11 | C6 | 0.2° | 0.6° |
| C9 | C10 | C11 | C4 | 179.8° | 179.7° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | N2 | 179.6° | 180.0° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.6° |
| C10 | C11 | C6 | C4 | 180.0° | 179.3° |
| C10 | C11 | C6 | N2 | 179.9° | 179.7° |
| C10 | C11 | C4 | C2 | 0.6° | 0.7° |
| C10 | C11 | C4 | C5 | 179.6° | 179.5° |
| C11 | C10 | C9 | H14 | 179.7° | 179.7° |
| C7 | C6 | C11 | N2 | 179.9° | 179.7° |
| C7 | C6 | C11 | C4 | 179.9° | 179.9° |
| C7 | C6 | N2 | C5 | 179.8° | 179.9° |
| C7 | C6 | N2 | H11 | 0.2° | 0.1° |
| C6 | C7 | C8 | H13 | 179.7° | 180.0° |
| C6 | C11 | C4 | C2 | 179.4° | 179.9° |
| C6 | C11 | C4 | C5 | 0.4° | 0.4° |
| C11 | C6 | N2 | C5 | 0.2° | 0.3° |
| C11 | C6 | N2 | H11 | 179.8° | 179.8° |
| C11 | C6 | C7 | H12 | 179.7° | 179.8° |
| C6 | C11 | C10 | H15 | 179.8° | 179.8° |
| C4 | C11 | C6 | N2 | 0.2° | 0.4° |
| C11 | C4 | C2 | C5 | 178.7° | 179.7° |
| C11 | C4 | C2 | C1 | 119.3° | 120.3° |
| C11 | C4 | C2 | C3 | 113.9° | 119.7° |
| C11 | C4 | C5 | N2 | 0.6° | 0.2° |
| C11 | C4 | C2 | H4 | 3.0° | 0.3° |
| C11 | C4 | C5 | H10 | 179.5° | 179.8° |
| C4 | C11 | C10 | H15 | 0.2° | 0.7° |
| C6 | N2 | C5 | C4 | 0.5° | 0.0° |
| C6 | N2 | C5 | H11 | 180.0° | 179.9° |
| C6 | N2 | C5 | H10 | 179.5° | 180.0° |
| N2 | C6 | C7 | H12 | 0.4° | 0.1° |
| C4 | C2 | C1 | C3 | 128.5° | 120.0° |
| C4 | C2 | C1 | H4 | 116.4° | 120.0° |
| C4 | C2 | C3 | H4 | 117.1° | 120.0° |
| C4 | C2 | C3 | N1 | 3.5° | 175.0° |
| C2 | C4 | C5 | N2 | 179.5° | 180.0° |
| C4 | C2 | C1 | H1 | 180.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C4 | C2 | C3 | H5 | 124.2° | 55.0° |
| C4 | C2 | C3 | H6 | 117.2° | 65.0° |
| C2 | C4 | C5 | H10 | 0.6° | 0.1° |
| C1 | C2 | C3 | H4 | 115.2° | 120.0° |
| C1 | C2 | C4 | C5 | 59.4° | 60.0° |
| C1 | C2 | C3 | N1 | 124.2° | 65.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 3.5° | 175.0° |
| C1 | C2 | C3 | H6 | 115.1° | 55.0° |
| C3 | C2 | C4 | C5 | 67.4° | 60.0° |
| C2 | C3 | N1 | H5 | 120.7° | 120.0° |
| C2 | C3 | N1 | H6 | 120.7° | 120.0° |
| C3 | C2 | C1 | H1 | 51.5° | 60.0° |
| C3 | C2 | C1 | H2 | 68.5° | 180.0° |
| C3 | C2 | C1 | H3 | 171.5° | 60.0° |
| C2 | C3 | H5 | H6 | 117.8° | 120.0° |
| C2 | C3 | N1 | H7 | 180.0° | 56.0° |
| C2 | C3 | N1 | H8 | 60.0° | 180.0° |
| C4 | C5 | N2 | H10 | 180.0° | 180.0° |
| C5 | C4 | C2 | H4 | 175.7° | 180.0° |
| C4 | C5 | N2 | H11 | 179.5° | 179.9° |
| N1 | C3 | C2 | H4 | 120.6° | 55.0° |
| N1 | C3 | H5 | H6 | 117.8° | 120.0° |
| C3 | N1 | H7 | H8 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.6° | 180.0° |
| H2 | C1 | C2 | H4 | 176.4° | 60.0° |
| H3 | C1 | C2 | H4 | 56.4° | 60.0° |
| H4 | C2 | C3 | H5 | 118.7° | 65.0° |
| H4 | C2 | C3 | H6 | 0.1° | 175.0° |
| H5 | C3 | N1 | H7 | 59.3° | 63.9° |
| H5 | C3 | N1 | H8 | 179.3° | 60.0° |
| H6 | C3 | N1 | H7 | 59.3° | 176.1° |
| H6 | C3 | N1 | H8 | 60.8° | 60.0° |
| H10 | C5 | N2 | H11 | 0.5° | 0.0° |
| H12 | C7 | C8 | H13 | 0.3° | 0.1° |
| H13 | C8 | C9 | H14 | 0.0° | 0.1° |
| H14 | C9 | C10 | H15 | 0.2° | 0.1° |
