XJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| O1 | C | sing | 1.35Å | 1.31Å | |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.43Å | |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.40Å | 1.38Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 123.6° | 120.0° |
| O | C | C1 | 121.5° | 120.0° |
| O1 | C | C1 | 114.9° | 119.9° |
| C | O1 | H | 109.5° | 117.0° |
| C | C1 | C2 | 120.6° | 120.1° |
| C | C1 | C4 | 120.7° | 120.1° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C2 | C1 | C4 | 118.7° | 119.8° |
| C1 | C2 | H1 | 119.6° | 120.1° |
| C2 | C3 | C6 | 120.1° | 120.1° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C4 | C5 | 120.8° | 120.0° |
| C1 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C3 | 119.6° | 120.2° |
| C5 | C6 | N | 120.0° | 119.9° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C3 | C6 | N | 120.4° | 119.9° |
| C6 | C3 | H2 | 120.0° | 120.0° |
| C6 | N | C7 | 130.1° | 126.2° |
| C6 | N | N2 | 118.3° | 126.2° |
| N | C7 | C8 | 125.8° | 126.3° |
| N | C7 | C14 | 106.2° | 107.3° |
| C7 | N | N2 | 111.6° | 107.7° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | C13 | 120.7° | 120.0° |
| C8 | C7 | C14 | 128.0° | 126.4° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C9 | C8 | C13 | 118.7° | 119.9° |
| C8 | C9 | H5 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H6 | 119.6° | 120.0° |
| C10 | C9 | H5 | 119.6° | 120.0° |
| C10 | C11 | N1 | 120.8° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.1° |
| C11 | C10 | H6 | 119.6° | 119.9° |
| N1 | C11 | C12 | 120.8° | 119.9° |
| C11 | N1 | H8 | 109.5° | 120.0° |
| C11 | N1 | H7 | 109.4° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | H9 | 119.6° | 120.0° |
| C12 | C13 | C8 | 120.8° | 119.9° |
| C12 | C13 | H10 | 119.6° | 120.0° |
| C13 | C12 | H9 | 119.7° | 120.0° |
| C8 | C13 | H10 | 119.6° | 120.1° |
| C7 | C14 | C15 | 105.3° | 107.9° |
| C7 | C14 | H11 | 127.4° | 126.0° |
| C14 | C15 | N2 | 112.8° | 108.6° |
| C15 | C14 | H11 | 127.4° | 126.1° |
| C14 | C15 | H12 | 123.6° | 125.7° |
| C15 | N2 | N | 104.1° | 108.6° |
| N2 | C15 | H12 | 123.6° | 125.7° |
| H8 | N1 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 179.7° | 180.0° |
| O | C | C1 | C2 | 2.0° | 180.0° |
| O | C | C1 | C4 | 177.4° | 0.0° |
| O | C | O1 | H | 0.0° | 0.0° |
| O1 | C | C1 | C2 | 178.3° | 0.0° |
| O1 | C | C1 | C4 | 2.3° | 180.0° |
| C | C1 | C2 | C4 | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 179.3° | 179.9° |
| C | C1 | C4 | C5 | 179.2° | 179.4° |
| C | C1 | C2 | H1 | 0.7° | 0.3° |
| C | C1 | C4 | H3 | 0.8° | 0.0° |
| C1 | C | O1 | H | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.8° |
| C2 | C1 | C4 | C5 | 0.2° | 0.6° |
| C1 | C2 | C3 | C6 | 0.1° | 0.2° |
| C2 | C1 | C4 | H3 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.7° |
| C3 | C2 | C1 | C4 | 0.1° | 0.0° |
| C2 | C3 | C6 | C5 | 0.2° | 0.0° |
| C2 | C3 | C6 | H2 | 180.0° | 179.9° |
| C2 | C3 | C6 | N | 179.5° | 180.0° |
| C1 | C4 | C5 | H3 | 180.0° | 179.4° |
| C1 | C4 | C5 | C6 | 0.2° | 0.9° |
| C4 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.1° |
| C4 | C5 | C6 | C3 | 0.0° | 0.6° |
| C4 | C5 | C6 | N | 179.4° | 179.4° |
| C5 | C6 | C3 | N | 179.4° | 180.0° |
| C5 | C6 | N | C7 | 139.4° | 134.5° |
| C5 | C6 | N | N2 | 39.7° | 45.4° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C5 | C6 | C3 | H2 | 179.9° | 180.0° |
| C3 | C6 | N | C7 | 41.2° | 45.4° |
| C3 | C6 | N | N2 | 139.7° | 134.6° |
| C6 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | N | C7 | N2 | 179.1° | 180.0° |
| C6 | N | C7 | C8 | 0.2° | 0.1° |
| C6 | N | C7 | C14 | 179.1° | 180.0° |
| C6 | N | N2 | C15 | 179.1° | 180.0° |
| N | C6 | C5 | H4 | 0.6° | 0.3° |
| N | C6 | C3 | H2 | 0.5° | 0.1° |
| N | C7 | C8 | C14 | 179.1° | 179.9° |
| N | C7 | C8 | C9 | 60.6° | 154.4° |
| N | C7 | C8 | C13 | 120.4° | 26.2° |
| N | C7 | C14 | C15 | 0.1° | 0.0° |
| C7 | N | N2 | C15 | 0.1° | 0.1° |
| N | C7 | C14 | H11 | 179.9° | 179.9° |
| C7 | C8 | C9 | C13 | 179.0° | 179.4° |
| C7 | C8 | C9 | C10 | 178.9° | 180.0° |
| C7 | C8 | C13 | C12 | 178.7° | 179.8° |
| C8 | C7 | C14 | C15 | 179.2° | 179.9° |
| C8 | C7 | N | N2 | 179.3° | 179.9° |
| C8 | C7 | C14 | H11 | 0.8° | 0.0° |
| C7 | C8 | C13 | H10 | 1.3° | 0.1° |
| C7 | C8 | C9 | H5 | 1.1° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.8° |
| C9 | C8 | C7 | C14 | 118.5° | 25.5° |
| C8 | C9 | C10 | H6 | 179.8° | 179.7° |
| C9 | C8 | C13 | H10 | 179.7° | 179.5° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | N1 | 179.2° | 179.8° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | C13 | 0.2° | 0.5° |
| C10 | C11 | N1 | C12 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | N1 | H8 | 180.0° | 0.1° |
| C10 | C11 | N1 | H7 | 60.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| N1 | C11 | C12 | C13 | 179.4° | 180.0° |
| C11 | N1 | H8 | H7 | 120.0° | 179.9° |
| N1 | C11 | C10 | H6 | 0.8° | 0.1° |
| N1 | C11 | C12 | H9 | 0.6° | 0.1° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.2° | 0.5° |
| C12 | C11 | N1 | H8 | 0.5° | 180.0° |
| C12 | C11 | N1 | H7 | 119.6° | 0.1° |
| C12 | C11 | C10 | H6 | 179.6° | 180.0° |
| C11 | C12 | C13 | H10 | 179.8° | 179.8° |
| C12 | C13 | C8 | H10 | 180.0° | 179.7° |
| C13 | C8 | C7 | C14 | 60.6° | 154.0° |
| C13 | C8 | C9 | H5 | 179.8° | 179.5° |
| C8 | C13 | C12 | H9 | 179.9° | 179.5° |
| C7 | C14 | C15 | H11 | 180.0° | 179.9° |
| C7 | C14 | C15 | N2 | 0.1° | 0.0° |
| C14 | C7 | N | N2 | 0.0° | 0.1° |
| C7 | C14 | C15 | H12 | 179.9° | 180.0° |
| C14 | C15 | N2 | H12 | 180.0° | 179.9° |
| C14 | C15 | N2 | N | 0.2° | 0.1° |
| N2 | C15 | C14 | H11 | 179.8° | 180.0° |
| N | N2 | C15 | H12 | 179.8° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.1° |
| H3 | C4 | C5 | H4 | 0.1° | 0.6° |
| H11 | C14 | C15 | H12 | 0.2° | 0.1° |
| H6 | C10 | C9 | H5 | 0.2° | 0.2° |
| H10 | C13 | C12 | H9 | 0.1° | 0.3° |
