9AC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C12 | sing | 1.41Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | doub | 1.41Å | 1.44Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.47Å | Aromatic |
| C9 | C15 | sing | 1.47Å | 1.46Å | |
| N10 | C11 | doub | 1.33Å | 1.32Å | Aromatic |
| N10 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | Aromatic |
| C13 | C14 | doub | 1.47Å | 1.46Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.22Å | |
| C15 | OXT | sing | 1.35Å | 99.40Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 119.2° | 119.5° |
| C2 | C1 | H1 | 120.4° | 120.2° |
| C1 | C2 | C3 | 122.0° | 121.5° |
| C1 | C2 | H2 | 119.0° | 119.2° |
| C13 | C1 | H1 | 120.4° | 120.2° |
| C1 | C13 | C9 | 121.9° | 121.3° |
| C1 | C13 | C14 | 119.3° | 119.1° |
| C3 | C2 | H2 | 119.0° | 119.2° |
| C2 | C3 | C4 | 120.3° | 121.8° |
| C2 | C3 | H3 | 119.9° | 119.0° |
| C4 | C3 | H3 | 119.8° | 119.1° |
| C3 | C4 | C14 | 119.6° | 119.6° |
| C3 | C4 | H4 | 120.2° | 120.2° |
| C14 | C4 | H4 | 120.2° | 120.2° |
| C4 | C14 | N10 | 118.8° | 120.8° |
| C4 | C14 | C13 | 119.6° | 118.4° |
| C6 | C5 | C11 | 118.0° | 119.6° |
| C6 | C5 | H5 | 121.0° | 120.1° |
| C5 | C6 | C7 | 122.6° | 121.8° |
| C5 | C6 | H6 | 118.7° | 119.1° |
| C11 | C5 | H5 | 121.0° | 120.2° |
| C5 | C11 | N10 | 118.7° | 120.8° |
| C5 | C11 | C12 | 118.9° | 118.4° |
| C7 | C6 | H6 | 118.7° | 119.1° |
| C6 | C7 | C8 | 122.1° | 121.6° |
| C6 | C7 | H7 | 119.0° | 119.2° |
| C8 | C7 | H7 | 119.0° | 119.2° |
| C7 | C8 | C12 | 116.6° | 119.5° |
| C7 | C8 | H8 | 121.7° | 120.2° |
| C12 | C8 | H8 | 121.7° | 120.2° |
| C8 | C12 | C9 | 119.1° | 121.3° |
| C8 | C12 | C11 | 121.9° | 119.1° |
| C12 | C9 | C13 | 116.5° | 117.4° |
| C12 | C9 | C15 | 120.2° | 121.3° |
| C9 | C12 | C11 | 119.0° | 119.5° |
| C13 | C9 | C15 | 123.3° | 121.3° |
| C9 | C13 | C14 | 118.8° | 119.5° |
| C9 | C15 | O16 | 120.6° | 120.0° |
| C9 | C15 | OXT | 49.5° | 120.0° |
| C11 | N10 | C14 | 121.7° | 121.8° |
| N10 | C11 | C12 | 122.4° | 120.8° |
| N10 | C14 | C13 | 121.6° | 120.8° |
| O16 | C15 | OXT | 82.0° | 120.0° |
| C15 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C2 | C1 | C13 | C9 | 179.1° | 180.0° |
| C2 | C1 | C13 | C14 | 0.3° | 0.0° |
| C13 | C1 | C2 | C3 | 0.4° | 0.0° |
| C13 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C13 | C14 | C4 | 0.4° | 0.0° |
| C1 | C13 | C9 | C12 | 178.5° | 180.0° |
| C1 | C13 | C9 | C14 | 178.9° | 180.0° |
| C1 | C13 | C9 | C15 | 1.7° | 0.0° |
| C1 | C13 | C14 | N10 | 178.3° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.8° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H1 | C1 | C13 | C9 | 0.9° | 0.3° |
| H1 | C1 | C13 | C14 | 179.7° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C14 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| C3 | C4 | C14 | H4 | 180.0° | 180.0° |
| C3 | C4 | C14 | N10 | 178.9° | 180.0° |
| C3 | C4 | C14 | C13 | 0.2° | 0.0° |
| H3 | C3 | C4 | C14 | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| C4 | C14 | C13 | C9 | 179.3° | 180.0° |
| C4 | C14 | N10 | C11 | 179.6° | 180.0° |
| C4 | C14 | N10 | C13 | 178.7° | 180.0° |
| H4 | C4 | C14 | N10 | 1.1° | 0.0° |
| H4 | C4 | C14 | C13 | 179.8° | 180.0° |
| C6 | C5 | C11 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.6° | 0.1° |
| C5 | C6 | C7 | H7 | 178.4° | 180.0° |
| C6 | C5 | C11 | N10 | 179.9° | 180.0° |
| C6 | C5 | C11 | C12 | 0.8° | 0.1° |
| C11 | C5 | C6 | C7 | 1.0° | 0.1° |
| C11 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C11 | C12 | C8 | 2.2° | 0.1° |
| C5 | C11 | C12 | C9 | 180.0° | 180.0° |
| C5 | C11 | N10 | C12 | 179.2° | 179.9° |
| C5 | C11 | N10 | C14 | 179.7° | 180.0° |
| H5 | C5 | C6 | C7 | 179.0° | 180.0° |
| H5 | C5 | C6 | H6 | 1.0° | 0.0° |
| H5 | C5 | C11 | N10 | 0.1° | 0.0° |
| H5 | C5 | C11 | C12 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 0.2° | 0.1° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| H6 | C6 | C7 | C8 | 178.4° | 179.9° |
| H6 | C6 | C7 | H7 | 1.6° | 0.1° |
| C7 | C8 | C12 | H8 | 180.0° | 179.9° |
| C7 | C8 | C12 | C9 | 179.4° | 179.9° |
| C7 | C8 | C12 | C11 | 1.7° | 0.1° |
| H7 | C7 | C8 | C12 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| C8 | C12 | C9 | C11 | 177.8° | 179.9° |
| C8 | C12 | C9 | C13 | 178.2° | 179.9° |
| C8 | C12 | C9 | C15 | 1.6° | 0.0° |
| C8 | C12 | C11 | N10 | 178.5° | 180.0° |
| H8 | C8 | C12 | C9 | 0.6° | 0.1° |
| H8 | C8 | C12 | C11 | 178.4° | 180.0° |
| C12 | C9 | C13 | C15 | 179.8° | 179.9° |
| C9 | C12 | C11 | N10 | 0.8° | 0.0° |
| C12 | C9 | C13 | C14 | 0.3° | 0.0° |
| C12 | C9 | C15 | O16 | 85.2° | 90.0° |
| C12 | C9 | C15 | OXT | 40.9° | 90.0° |
| C9 | C13 | C14 | N10 | 0.6° | 0.0° |
| C13 | C9 | C12 | C11 | 0.4° | 0.0° |
| C13 | C9 | C15 | O16 | 95.0° | 90.0° |
| C13 | C9 | C15 | OXT | 139.3° | 90.0° |
| C15 | C9 | C12 | C11 | 179.4° | 179.9° |
| C15 | C9 | C13 | C14 | 179.5° | 179.9° |
| C9 | C15 | O16 | OXT | 32.4° | 180.0° |
| C9 | C15 | OXT | HXT | 90.0° | 180.0° |
| C11 | N10 | C14 | C13 | 0.9° | 0.0° |
| C14 | N10 | C11 | C12 | 1.0° | 0.0° |
| O16 | C15 | OXT | HXT | 90.0° | 0.0° |
