XL4
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 | 1.40Å | 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 |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| 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 | 121.5° | 120.5° |
| C9 | C8 | C7 | 121.5° | 120.7° |
| C9 | C8 | H13 | 119.3° | 119.6° |
| C8 | C9 | H14 | 119.3° | 119.8° |
| C9 | C10 | C11 | 118.8° | 119.8° |
| C10 | C9 | H14 | 119.3° | 119.7° |
| C9 | C10 | H15 | 120.6° | 120.1° |
| C8 | C7 | C6 | 117.2° | 119.8° |
| C8 | C7 | H12 | 121.4° | 120.1° |
| C7 | C8 | H13 | 119.3° | 119.7° |
| C10 | C11 | C6 | 118.6° | 119.9° |
| C10 | C11 | C4 | 134.1° | 134.1° |
| C11 | C10 | H15 | 120.6° | 120.1° |
| C7 | C6 | C11 | 122.5° | 119.3° |
| C7 | C6 | N2 | 130.0° | 133.5° |
| C6 | C7 | H12 | 121.4° | 120.1° |
| C6 | C11 | C4 | 107.3° | 106.0° |
| C11 | C6 | N2 | 107.5° | 107.2° |
| C11 | C4 | C2 | 126.8° | 126.5° |
| C11 | C4 | C5 | 105.5° | 107.0° |
| C6 | N2 | C5 | 108.8° | 109.8° |
| C6 | N2 | H11 | 125.6° | 125.0° |
| C1 | C2 | C4 | 113.6° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 106.3° | 109.5° |
| C2 | C4 | C5 | 127.7° | 126.5° |
| C4 | C2 | C3 | 112.1° | 109.4° |
| C4 | C2 | H4 | 106.5° | 109.5° |
| C4 | C5 | N2 | 110.9° | 110.0° |
| C4 | C5 | H10 | 124.6° | 125.0° |
| N2 | C5 | H10 | 124.6° | 125.0° |
| C5 | N2 | H11 | 125.6° | 125.1° |
| C2 | C3 | N1 | 110.4° | 109.4° |
| C3 | C2 | H4 | 106.3° | 109.4° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| N1 | C3 | H5 | 109.2° | 109.4° |
| N1 | C3 | H6 | 109.2° | 109.5° |
| C3 | N1 | H7 | 109.5° | 111.0° |
| C3 | N1 | H8 | 109.5° | 110.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H7 | N1 | H8 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C9 | C8 | C7 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C9 | C8 | C7 | H12 | 179.0° | 179.9° |
| C8 | C9 | C10 | H15 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H15 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.6° | 0.6° |
| C9 | C10 | C11 | C4 | 179.0° | 179.6° |
| C10 | C9 | C8 | H13 | 179.7° | 180.0° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.9° | 0.3° |
| C8 | C7 | C6 | N2 | 179.1° | 179.9° |
| C7 | C8 | C9 | H14 | 179.7° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.6° |
| C10 | C11 | C6 | C4 | 179.7° | 179.2° |
| C10 | C11 | C6 | N2 | 179.9° | 179.7° |
| C10 | C11 | C4 | C2 | 0.3° | 0.8° |
| C10 | C11 | C4 | C5 | 179.6° | 179.5° |
| C11 | C10 | C9 | H14 | 179.5° | 179.7° |
| C7 | C6 | C11 | N2 | 180.0° | 179.8° |
| C7 | C6 | C11 | C4 | 179.8° | 179.8° |
| C7 | C6 | N2 | C5 | 179.6° | 180.0° |
| C7 | C6 | N2 | H11 | 0.3° | 0.1° |
| C6 | C7 | C8 | H13 | 179.0° | 180.0° |
| C6 | C11 | C4 | C2 | 179.3° | 179.9° |
| C6 | C11 | C4 | C5 | 0.0° | 0.5° |
| C11 | C6 | N2 | C5 | 0.4° | 0.3° |
| C11 | C6 | N2 | H11 | 179.6° | 179.8° |
| C11 | C6 | C7 | H12 | 179.1° | 179.8° |
| C6 | C11 | C10 | H15 | 179.4° | 179.7° |
| C4 | C11 | C6 | N2 | 0.2° | 0.4° |
| C11 | C4 | C2 | C1 | 56.0° | 119.6° |
| C11 | C4 | C2 | C5 | 179.1° | 179.5° |
| C11 | C4 | C5 | N2 | 0.3° | 0.3° |
| C11 | C4 | C2 | C3 | 71.6° | 120.3° |
| C11 | C4 | C2 | H4 | 172.6° | 0.4° |
| C11 | C4 | C5 | H10 | 179.7° | 179.8° |
| C4 | C11 | C10 | H15 | 1.0° | 0.7° |
| C6 | N2 | C5 | C4 | 0.4° | 0.0° |
| C6 | N2 | C5 | H11 | 180.0° | 179.9° |
| C6 | N2 | C5 | H10 | 179.5° | 179.9° |
| N2 | C6 | C7 | H12 | 0.8° | 0.1° |
| C1 | C2 | C4 | C3 | 127.6° | 120.0° |
| C1 | C2 | C4 | H4 | 116.6° | 120.0° |
| C1 | C2 | C4 | C5 | 123.2° | 59.9° |
| C1 | C2 | C3 | H4 | 115.4° | 120.0° |
| C1 | C2 | C3 | N1 | 142.4° | 65.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 22.3° | 54.9° |
| C1 | C2 | C3 | H6 | 97.5° | 175.1° |
| C2 | C4 | C5 | N2 | 179.6° | 179.9° |
| C4 | C2 | C3 | H4 | 115.9° | 119.9° |
| C4 | C2 | C3 | N1 | 88.9° | 175.0° |
| C4 | C2 | C1 | H1 | 180.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.0° | 180.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H5 | 151.0° | 65.1° |
| C4 | C2 | C3 | H6 | 31.2° | 55.0° |
| C2 | C4 | C5 | H10 | 0.4° | 0.2° |
| C4 | C5 | N2 | H10 | 180.0° | 179.9° |
| C5 | C4 | C2 | C3 | 109.3° | 60.1° |
| C5 | C4 | C2 | H4 | 6.5° | 179.9° |
| C4 | C5 | N2 | H11 | 179.6° | 179.9° |
| C2 | C3 | N1 | H5 | 120.1° | 119.9° |
| C2 | C3 | N1 | H6 | 120.1° | 120.0° |
| C3 | C2 | C1 | H1 | 52.1° | 60.0° |
| C3 | C2 | C1 | H2 | 172.1° | 60.0° |
| C3 | C2 | C1 | H3 | 67.9° | 180.0° |
| C2 | C3 | H5 | H6 | 119.6° | 120.1° |
| C2 | C3 | N1 | H7 | 180.0° | 56.1° |
| C2 | C3 | N1 | H8 | 60.0° | 180.0° |
| N1 | C3 | C2 | H4 | 27.0° | 55.0° |
| N1 | C3 | H5 | H6 | 119.6° | 120.0° |
| C3 | N1 | H7 | H8 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.3° | 180.0° |
| H2 | C1 | C2 | H4 | 56.7° | 59.9° |
| H3 | C1 | C2 | H4 | 176.7° | 60.1° |
| H4 | C2 | C3 | H5 | 93.1° | 174.9° |
| H4 | C2 | C3 | H6 | 147.2° | 64.9° |
| H5 | C3 | N1 | H7 | 59.9° | 63.9° |
| H5 | C3 | N1 | H8 | 179.9° | 60.1° |
| H6 | C3 | N1 | H7 | 59.8° | 176.0° |
| H6 | C3 | N1 | H8 | 60.2° | 60.1° |
| H10 | C5 | N2 | H11 | 0.4° | 0.0° |
| H12 | C7 | C8 | H13 | 1.0° | 0.0° |
| H13 | C8 | C9 | H14 | 0.3° | 0.1° |
| H14 | C9 | C10 | H15 | 0.5° | 0.1° |
