XIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.38Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| O | C10 | sing | 1.35Å | 1.31Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 121.0° | 120.1° |
| N | C | C14 | 120.8° | 120.1° |
| C | N | H | 109.5° | 120.0° |
| C | N | H1 | 109.5° | 120.0° |
| C | C1 | C2 | 120.5° | 119.9° |
| C1 | C | C14 | 118.2° | 119.8° |
| C | C1 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H3 | 119.4° | 119.9° |
| C2 | C1 | H2 | 119.8° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | C13 | 118.2° | 120.1° |
| C3 | C2 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 112.1° | 109.4° |
| C4 | C3 | C13 | 120.6° | 119.9° |
| C3 | C4 | H5 | 108.8° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.4° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C4 | C5 | H7 | 108.5° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C5 | C6 | C12 | 120.9° | 119.8° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H7 | 108.6° | 109.4° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C7 | C6 | C12 | 118.5° | 120.3° |
| C6 | C7 | H8 | 119.5° | 119.9° |
| C7 | C8 | C9 | 120.7° | 119.9° |
| C8 | C7 | H8 | 119.5° | 119.9° |
| C7 | C8 | H9 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.0° | 120.2° |
| C8 | C9 | C11 | 118.3° | 119.7° |
| C9 | C8 | H9 | 119.7° | 120.1° |
| C9 | C10 | O | 115.6° | 120.0° |
| C9 | C10 | O1 | 120.8° | 120.0° |
| C10 | C9 | C11 | 121.7° | 120.1° |
| O | C10 | O1 | 123.6° | 120.0° |
| C10 | O | H10 | 109.5° | 117.0° |
| C9 | C11 | C12 | 120.8° | 119.8° |
| C9 | C11 | H11 | 119.5° | 120.1° |
| C11 | C12 | C6 | 120.6° | 120.2° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C6 | C12 | H12 | 119.7° | 120.0° |
| C3 | C13 | C14 | 121.2° | 120.1° |
| C3 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | C | 120.6° | 120.0° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C | C14 | H14 | 119.7° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H | N | H1 | 109.5° | 120.1° |
| H5 | C4 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C14 | 179.7° | 179.5° |
| N | C | C1 | C2 | 179.3° | 180.0° |
| N | C | C14 | C13 | 179.4° | 179.7° |
| N | C | C14 | H14 | 0.6° | 0.3° |
| C | N | H | H1 | 120.0° | 179.9° |
| N | C | C1 | H2 | 0.7° | 0.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C | C14 | C13 | 0.3° | 0.8° |
| C | C1 | C2 | H3 | 179.7° | 179.7° |
| C1 | C | C14 | H14 | 179.7° | 179.7° |
| C1 | C | N | H | 180.0° | 0.1° |
| C1 | C | N | H1 | 60.0° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 178.5° | 179.7° |
| C1 | C2 | C3 | C13 | 0.1° | 0.1° |
| C2 | C1 | C | C14 | 0.3° | 0.6° |
| C2 | C3 | C4 | C13 | 178.6° | 179.9° |
| C2 | C3 | C4 | C5 | 109.9° | 90.0° |
| C2 | C3 | C13 | C14 | 0.0° | 0.1° |
| C2 | C3 | C13 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 179.7° | 179.9° |
| C2 | C3 | C4 | H5 | 10.4° | 29.9° |
| C2 | C3 | C4 | H4 | 129.7° | 150.0° |
| C3 | C4 | C5 | H5 | 120.4° | 120.0° |
| C3 | C4 | C5 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 169.1° | 180.0° |
| C4 | C3 | C13 | C14 | 178.6° | 180.0° |
| C4 | C3 | C2 | H3 | 1.5° | 0.1° |
| C3 | C4 | C5 | H6 | 48.6° | 60.0° |
| C3 | C4 | C5 | H7 | 70.4° | 60.0° |
| C4 | C3 | C13 | H13 | 1.4° | 0.1° |
| C3 | C4 | H5 | H4 | 118.8° | 120.0° |
| C4 | C5 | C6 | H6 | 120.5° | 120.0° |
| C4 | C5 | C6 | H7 | 120.5° | 119.9° |
| C4 | C5 | C6 | C7 | 90.7° | 90.0° |
| C4 | C5 | C6 | C12 | 89.3° | 90.3° |
| C5 | C4 | C3 | C13 | 68.7° | 90.1° |
| C4 | C5 | H6 | H7 | 118.3° | 120.0° |
| C5 | C4 | H5 | H4 | 118.8° | 120.0° |
| C5 | C6 | C7 | C12 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C12 | C11 | 179.9° | 179.7° |
| C6 | C5 | H6 | H7 | 118.4° | 120.0° |
| C5 | C6 | C7 | H8 | 0.2° | 0.1° |
| C5 | C6 | C12 | H12 | 0.1° | 0.1° |
| C6 | C5 | C4 | H5 | 70.5° | 60.0° |
| C6 | C5 | C4 | H4 | 48.7° | 60.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C12 | C11 | 0.1° | 0.7° |
| C7 | C6 | C5 | H6 | 29.8° | 149.9° |
| C7 | C6 | C5 | H7 | 148.8° | 29.9° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C7 | C6 | C12 | H12 | 179.9° | 179.7° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C9 | C11 | 0.3° | 0.1° |
| C8 | C7 | C6 | C12 | 0.1° | 0.4° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| C8 | C9 | C10 | O | 176.2° | 180.0° |
| C8 | C9 | C10 | O1 | 3.6° | 0.1° |
| C8 | C9 | C11 | C12 | 0.2° | 0.4° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C8 | C9 | C11 | H11 | 179.8° | 180.0° |
| C9 | C10 | O | O1 | 179.8° | 179.9° |
| C10 | C9 | C11 | C12 | 179.8° | 179.7° |
| C10 | C9 | C8 | H9 | 0.1° | 0.0° |
| C9 | C10 | O | H10 | 179.8° | 180.0° |
| C10 | C9 | C11 | H11 | 0.1° | 0.1° |
| O | C10 | C9 | C11 | 4.2° | 0.1° |
| O1 | C10 | C9 | C11 | 176.0° | 180.0° |
| O1 | C10 | O | H10 | 0.0° | 0.0° |
| C9 | C11 | C12 | H11 | 180.0° | 179.6° |
| C9 | C11 | C12 | C6 | 0.1° | 0.7° |
| C11 | C9 | C8 | H9 | 179.7° | 180.0° |
| C9 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C12 | C6 | H12 | 180.0° | 179.6° |
| C12 | C6 | C5 | H6 | 150.2° | 29.7° |
| C12 | C6 | C5 | H7 | 31.2° | 149.7° |
| C12 | C6 | C7 | H8 | 179.8° | 179.7° |
| C6 | C12 | C11 | H11 | 179.8° | 179.7° |
| C3 | C13 | C14 | H13 | 180.0° | 179.9° |
| C3 | C13 | C14 | C | 0.1° | 0.6° |
| C13 | C3 | C2 | H3 | 179.8° | 179.9° |
| C3 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C3 | C4 | H5 | 171.0° | 149.9° |
| C13 | C3 | C4 | H4 | 51.7° | 29.9° |
| C13 | C14 | C | H14 | 180.0° | 179.4° |
| C | C14 | C13 | H13 | 179.9° | 179.5° |
| C14 | C | N | H | 0.3° | 179.5° |
| C14 | C | N | H1 | 119.7° | 0.6° |
| C14 | C | C1 | H2 | 179.7° | 179.5° |
| H3 | C2 | C1 | H2 | 0.3° | 0.3° |
| H6 | C5 | C4 | H5 | 169.0° | 180.0° |
| H6 | C5 | C4 | H4 | 71.8° | 60.0° |
| H7 | C5 | C4 | H5 | 50.0° | 59.9° |
| H7 | C5 | C4 | H4 | 169.2° | 180.0° |
| H8 | C7 | C8 | H9 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
