A1JDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.31Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | C18 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C11 | C12 | 120.4° | 121.9° |
| C11 | N10 | C09 | 121.0° | 122.8° |
| N10 | C11 | H8 | 119.8° | 119.1° |
| C11 | C12 | C13 | 120.6° | 118.7° |
| C12 | C11 | H8 | 119.8° | 119.0° |
| C11 | C12 | H9 | 119.7° | 120.7° |
| C07 | C08 | C09 | 112.3° | 109.5° |
| C08 | C07 | H3 | 109.5° | 109.5° |
| C08 | C07 | H4 | 109.5° | 109.5° |
| C08 | C07 | H5 | 109.5° | 109.5° |
| C07 | C08 | H6 | 108.8° | 109.4° |
| C07 | C08 | H7 | 108.8° | 109.5° |
| N10 | C09 | C08 | 119.0° | 120.0° |
| N10 | C09 | C18 | 120.4° | 119.9° |
| C12 | C13 | C18 | 119.3° | 118.2° |
| C12 | C13 | C14 | 120.4° | 122.2° |
| C13 | C12 | H9 | 119.7° | 120.7° |
| C08 | C09 | C18 | 120.6° | 120.1° |
| C09 | C08 | H6 | 108.7° | 109.5° |
| C09 | C08 | H7 | 108.7° | 109.5° |
| C09 | C18 | C13 | 118.4° | 118.6° |
| C09 | C18 | C17 | 121.9° | 122.1° |
| C18 | C13 | C14 | 120.3° | 119.5° |
| C13 | C18 | C17 | 119.8° | 119.4° |
| C13 | C14 | C15 | 119.9° | 119.5° |
| C13 | C14 | H10 | 120.0° | 120.2° |
| C18 | C17 | C16 | 119.9° | 119.5° |
| C18 | C17 | H2 | 120.1° | 120.3° |
| C14 | C15 | C16 | 119.9° | 121.0° |
| C14 | C15 | H1 | 120.1° | 119.5° |
| C15 | C14 | H10 | 120.0° | 120.3° |
| C17 | C16 | C15 | 120.2° | 121.1° |
| C16 | C17 | H2 | 120.0° | 120.2° |
| C17 | C16 | H11 | 119.9° | 119.5° |
| C16 | C15 | H1 | 120.0° | 119.5° |
| C15 | C16 | H11 | 119.9° | 119.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.4° |
| H4 | C07 | H5 | 109.4° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C11 | C12 | H8 | 180.0° | 179.1° |
| N10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | N10 | C09 | C08 | 179.8° | 179.4° |
| C11 | N10 | C09 | C18 | 0.0° | 0.5° |
| N10 | C11 | C12 | H9 | 179.9° | 179.5° |
| C12 | C11 | N10 | C09 | 0.0° | 0.8° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C18 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 180.0° | 179.7° |
| C07 | C08 | C09 | N10 | 10.7° | 90.0° |
| C07 | C08 | C09 | H6 | 120.4° | 120.0° |
| C07 | C08 | C09 | H7 | 120.4° | 120.0° |
| C07 | C08 | C09 | C18 | 169.5° | 90.0° |
| C08 | C07 | H3 | H4 | 120.0° | 120.1° |
| C08 | C07 | H3 | H5 | 120.0° | 120.0° |
| C08 | C07 | H4 | H5 | 120.0° | 120.0° |
| C07 | C08 | H6 | H7 | 118.7° | 119.9° |
| N10 | C09 | C08 | C18 | 179.8° | 180.0° |
| N10 | C09 | C18 | C13 | 0.1° | 0.1° |
| N10 | C09 | C18 | C17 | 179.9° | 180.0° |
| N10 | C09 | C08 | H6 | 109.7° | 150.0° |
| N10 | C09 | C08 | H7 | 131.1° | 30.0° |
| C09 | N10 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | C18 | C09 | 0.1° | 0.3° |
| C12 | C13 | C18 | C14 | 179.9° | 179.7° |
| C12 | C13 | C18 | C17 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 179.9° | 179.7° |
| C13 | C12 | C11 | H8 | 179.9° | 179.6° |
| C12 | C13 | C14 | H10 | 0.1° | 0.4° |
| C08 | C09 | C18 | C13 | 179.8° | 180.0° |
| C08 | C09 | C18 | C17 | 0.1° | 0.0° |
| C09 | C08 | C07 | H3 | 180.0° | 60.0° |
| C09 | C08 | C07 | H4 | 60.0° | 180.0° |
| C09 | C08 | C07 | H5 | 60.0° | 59.9° |
| C09 | C08 | H6 | H7 | 118.7° | 120.0° |
| C09 | C18 | C13 | C17 | 180.0° | 179.9° |
| C09 | C18 | C13 | C14 | 180.0° | 180.0° |
| C09 | C18 | C17 | C16 | 180.0° | 180.0° |
| C09 | C18 | C17 | H2 | 0.0° | 0.0° |
| C18 | C09 | C08 | H6 | 70.1° | 30.0° |
| C18 | C09 | C08 | H7 | 49.1° | 150.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H2 | 179.9° | 180.0° |
| C18 | C13 | C12 | H9 | 179.9° | 180.0° |
| C18 | C13 | C14 | H10 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H9 | 0.0° | 0.3° |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H11 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C15 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| H1 | C15 | C14 | H10 | 0.0° | 0.1° |
| H1 | C15 | C16 | H11 | 0.0° | 0.0° |
| H2 | C17 | C16 | H11 | 0.1° | 0.1° |
| H3 | C07 | H4 | H5 | 120.0° | 119.9° |
| H3 | C07 | C08 | H6 | 59.6° | 180.0° |
| H3 | C07 | C08 | H7 | 59.6° | 60.1° |
| H4 | C07 | C08 | H6 | 60.4° | 60.0° |
| H4 | C07 | C08 | H7 | 179.6° | 60.0° |
| H5 | C07 | C08 | H6 | 179.6° | 60.1° |
| H5 | C07 | C08 | H7 | 60.4° | 180.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.4° |
