XDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O6 | sing | 1.43Å | 1.43Å | |
| O6 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.39Å | 1.37Å | |
| C9 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C10 | N11 | sing | 1.34Å | 1.37Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O6 | C5 | 118.2° | 117.0° |
| O6 | C7 | H2 | 109.5° | 109.5° |
| O6 | C7 | H3 | 109.5° | 109.4° |
| O6 | C7 | H4 | 109.5° | 109.4° |
| O6 | C5 | C8 | 120.9° | 119.7° |
| O6 | C5 | C4 | 118.0° | 119.7° |
| C8 | C5 | C4 | 121.1° | 120.6° |
| C5 | C8 | C9 | 120.3° | 119.6° |
| C5 | C8 | H5 | 119.8° | 120.2° |
| C5 | C4 | C3 | 120.3° | 120.9° |
| C5 | C4 | H1 | 119.9° | 119.6° |
| C8 | C9 | C15 | 123.2° | 121.2° |
| C8 | C9 | C10 | 119.4° | 119.8° |
| C9 | C8 | H5 | 119.8° | 120.2° |
| C4 | C3 | C10 | 120.5° | 119.9° |
| C4 | C3 | O2 | 123.9° | 120.1° |
| C3 | C4 | H1 | 119.8° | 119.5° |
| N16 | C15 | C9 | 119.7° | 121.0° |
| N16 | C15 | C14 | 121.5° | 121.1° |
| C15 | N16 | H13 | 109.5° | 120.0° |
| C15 | N16 | H14 | 109.4° | 120.0° |
| C15 | C9 | C10 | 117.4° | 119.0° |
| C9 | C15 | C14 | 118.7° | 117.9° |
| C9 | C10 | C3 | 118.4° | 119.2° |
| C9 | C10 | N11 | 122.5° | 119.9° |
| C15 | C14 | C12 | 120.2° | 119.7° |
| C15 | C14 | H12 | 119.9° | 120.2° |
| C10 | C3 | O2 | 114.9° | 120.1° |
| C3 | C10 | N11 | 119.1° | 120.9° |
| C3 | O2 | C1 | 117.9° | 117.0° |
| C10 | N11 | C12 | 118.9° | 121.7° |
| O2 | C1 | H9 | 109.5° | 109.5° |
| O2 | C1 | H10 | 109.5° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| C14 | C12 | N11 | 122.3° | 121.8° |
| C14 | C12 | C13 | 120.9° | 119.1° |
| C12 | C14 | H12 | 119.9° | 120.1° |
| N11 | C12 | C13 | 116.7° | 119.1° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H13 | N16 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O6 | C5 | C8 | 174.6° | 180.0° |
| C7 | O6 | C5 | C4 | 4.0° | 0.1° |
| O6 | C7 | H2 | H3 | 120.0° | 120.0° |
| O6 | C7 | H2 | H4 | 120.0° | 119.9° |
| O6 | C7 | H3 | H4 | 120.0° | 119.9° |
| O6 | C5 | C8 | C4 | 178.5° | 179.9° |
| O6 | C5 | C8 | C9 | 178.7° | 179.9° |
| O6 | C5 | C4 | C3 | 179.0° | 180.0° |
| O6 | C5 | C4 | H1 | 1.1° | 0.4° |
| C5 | O6 | C7 | H2 | 180.0° | 60.0° |
| C5 | O6 | C7 | H3 | 60.0° | 60.0° |
| C5 | O6 | C7 | H4 | 60.0° | 180.0° |
| O6 | C5 | C8 | H5 | 1.4° | 0.0° |
| C5 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C8 | C9 | C15 | 179.6° | 180.0° |
| C5 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C5 | C4 | H1 | 179.6° | 179.7° |
| C4 | C5 | C8 | C9 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C10 | 1.0° | 0.3° |
| C5 | C4 | C3 | O2 | 169.1° | 179.7° |
| C4 | C5 | C8 | H5 | 179.9° | 179.9° |
| C8 | C9 | C15 | N16 | 4.1° | 0.0° |
| C8 | C9 | C15 | C10 | 179.9° | 179.8° |
| C8 | C9 | C15 | C14 | 179.1° | 179.9° |
| C8 | C9 | C10 | C3 | 1.0° | 0.5° |
| C8 | C9 | C10 | N11 | 179.1° | 180.0° |
| C4 | C3 | C10 | C9 | 1.3° | 0.6° |
| C4 | C3 | C10 | O2 | 170.9° | 180.0° |
| C4 | C3 | C10 | N11 | 178.8° | 180.0° |
| C4 | C3 | O2 | C1 | 23.9° | 0.0° |
| N16 | C15 | C9 | C14 | 176.8° | 180.0° |
| N16 | C15 | C9 | C10 | 176.0° | 179.8° |
| N16 | C15 | C14 | C12 | 176.2° | 180.0° |
| N16 | C15 | C14 | H12 | 3.8° | 0.0° |
| C15 | N16 | H13 | H14 | 120.0° | 180.0° |
| C15 | C9 | C10 | C3 | 179.1° | 179.7° |
| C15 | C9 | C10 | N11 | 0.8° | 0.2° |
| C9 | C15 | C14 | C12 | 0.5° | 0.0° |
| C15 | C9 | C8 | H5 | 0.4° | 0.1° |
| C9 | C15 | C14 | H12 | 179.4° | 180.0° |
| C9 | C15 | N16 | H13 | 180.0° | 180.0° |
| C9 | C15 | N16 | H14 | 60.0° | 0.0° |
| C10 | C9 | C15 | C14 | 0.8° | 0.2° |
| C9 | C10 | C3 | N11 | 179.9° | 179.4° |
| C9 | C10 | C3 | O2 | 169.6° | 179.5° |
| C9 | C10 | N11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C8 | H5 | 179.6° | 179.7° |
| C15 | C14 | C12 | H12 | 180.0° | 180.0° |
| C15 | C14 | C12 | N11 | 0.3° | 0.3° |
| C15 | C14 | C12 | C13 | 179.3° | 180.0° |
| C14 | C15 | N16 | H13 | 3.3° | 0.0° |
| C14 | C15 | N16 | H14 | 116.7° | 180.0° |
| C10 | C3 | O2 | C1 | 146.7° | 180.0° |
| C3 | C10 | N11 | C12 | 179.3° | 179.4° |
| C10 | C3 | C4 | H1 | 179.0° | 180.0° |
| O2 | C3 | C10 | N11 | 10.3° | 0.0° |
| O2 | C3 | C4 | H1 | 10.9° | 0.0° |
| C3 | O2 | C1 | H9 | 180.0° | 60.0° |
| C3 | O2 | C1 | H10 | 60.0° | 60.0° |
| C3 | O2 | C1 | H11 | 60.0° | 180.0° |
| C10 | N11 | C12 | C14 | 0.3° | 0.3° |
| C10 | N11 | C12 | C13 | 179.3° | 180.0° |
| O2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O2 | C1 | H9 | H11 | 120.0° | 120.0° |
| O2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C14 | C12 | N11 | C13 | 179.6° | 179.7° |
| C14 | C12 | C13 | H6 | 179.6° | 90.0° |
| C14 | C12 | C13 | H7 | 59.6° | 150.0° |
| C14 | C12 | C13 | H8 | 60.4° | 30.0° |
| N11 | C12 | C13 | H6 | 0.0° | 90.2° |
| N11 | C12 | C13 | H7 | 120.0° | 29.7° |
| N11 | C12 | C13 | H8 | 120.0° | 149.8° |
| N11 | C12 | C14 | H12 | 179.7° | 179.7° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| C13 | C12 | C14 | H12 | 0.7° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
