AA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 0.00Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 0.00Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 0.00Å | |
| C2 | C3 | sing | 1.39Å | 0.00Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 0.00Å | |
| C3 | C4 | doub | 1.36Å | 0.00Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 0.00Å | |
| C4 | C14 | sing | 1.41Å | 0.00Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 0.00Å | |
| C5 | C6 | doub | 1.36Å | 0.00Å | Aromatic |
| C5 | C11 | sing | 1.41Å | 0.00Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 0.00Å | |
| C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 0.00Å | |
| C7 | C8 | doub | 1.36Å | 0.00Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 0.00Å | |
| C8 | C12 | sing | 1.41Å | 0.00Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 0.00Å | |
| C9 | C12 | doub | 1.41Å | 0.00Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 0.00Å | Aromatic |
| C9 | N9 | sing | 1.38Å | 0.00Å | |
| N10 | C11 | doub | 1.33Å | 0.00Å | Aromatic |
| N10 | C14 | sing | 1.33Å | 0.00Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 0.00Å | |
| C11 | C12 | sing | 1.42Å | 0.00Å | Aromatic |
| C13 | C14 | doub | 1.42Å | 0.00Å | Aromatic |
| N9 | H91 | sing | 0.97Å | 0.00Å | |
| N9 | H92 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 90.0° | 119.7° |
| C2 | C1 | H1 | 90.0° | 120.1° |
| C1 | C2 | C3 | 90.0° | 120.9° |
| C1 | C2 | H2 | 90.0° | 119.5° |
| C13 | C1 | H1 | 90.0° | 120.2° |
| C1 | C13 | C9 | 90.0° | 120.9° |
| C1 | C13 | C14 | 90.0° | 119.7° |
| C3 | C2 | H2 | 90.0° | 119.6° |
| C2 | C3 | C4 | 90.0° | 121.2° |
| C2 | C3 | H3 | 90.0° | 119.4° |
| C4 | C3 | H3 | 90.0° | 119.5° |
| C3 | C4 | C14 | 90.0° | 119.8° |
| C3 | C4 | H4 | 90.0° | 120.1° |
| C14 | C4 | H4 | 90.0° | 120.0° |
| C4 | C14 | N10 | 90.0° | 120.4° |
| C4 | C14 | C13 | 90.0° | 118.8° |
| C6 | C5 | C11 | 90.0° | 119.8° |
| C6 | C5 | H5 | 90.0° | 120.1° |
| C5 | C6 | C7 | 90.0° | 121.2° |
| C5 | C6 | H6 | 90.0° | 119.5° |
| C11 | C5 | H5 | 90.0° | 120.0° |
| C5 | C11 | N10 | 90.0° | 120.4° |
| C5 | C11 | C12 | 90.0° | 118.8° |
| C7 | C6 | H6 | 90.0° | 119.4° |
| C6 | C7 | C8 | 90.0° | 120.9° |
| C6 | C7 | H7 | 90.0° | 119.6° |
| C8 | C7 | H7 | 90.0° | 119.5° |
| C7 | C8 | C12 | 90.0° | 119.7° |
| C7 | C8 | H8 | 90.0° | 120.1° |
| C12 | C8 | H8 | 90.0° | 120.2° |
| C8 | C12 | C9 | 90.0° | 120.9° |
| C8 | C12 | C11 | 90.0° | 119.7° |
| C12 | C9 | C13 | 90.0° | 117.8° |
| C12 | C9 | N9 | 90.0° | 121.1° |
| C9 | C12 | C11 | 90.0° | 119.4° |
| C13 | C9 | N9 | 90.0° | 121.1° |
| C9 | C13 | C14 | 90.0° | 119.4° |
| C9 | N9 | H91 | 90.0° | 120.0° |
| C9 | N9 | H92 | 90.0° | 120.0° |
| C11 | N10 | C14 | 90.0° | 121.9° |
| C11 | N10 | H10 | 90.0° | 119.1° |
| N10 | C11 | C12 | 90.0° | 120.8° |
| C14 | N10 | H10 | 90.0° | 119.1° |
| N10 | C14 | C13 | 90.0° | 120.8° |
| H91 | N9 | H92 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | H1 | 90.0° | 179.9° |
| C1 | C2 | C3 | H2 | 90.0° | 180.0° |
| C1 | C2 | C3 | C4 | 90.0° | 0.0° |
| C1 | C2 | C3 | H3 | 90.0° | 180.0° |
| C2 | C1 | C13 | C9 | 90.0° | 179.7° |
| C2 | C1 | C13 | C14 | 90.0° | 0.3° |
| C13 | C1 | C2 | C3 | 90.0° | 0.1° |
| C13 | C1 | C2 | H2 | 90.0° | 179.9° |
| C1 | C13 | C14 | C4 | 90.0° | 0.3° |
| C1 | C13 | C9 | C12 | 90.0° | 179.9° |
| C1 | C13 | C9 | C14 | 90.0° | 179.4° |
| C1 | C13 | C9 | N9 | 90.0° | 0.4° |
| C1 | C13 | C14 | N10 | 90.0° | 179.8° |
| H1 | C1 | C2 | C3 | 90.0° | 180.0° |
| H1 | C1 | C2 | H2 | 90.0° | 0.0° |
| H1 | C1 | C13 | C9 | 90.0° | 0.4° |
| H1 | C1 | C13 | C14 | 90.0° | 179.8° |
| C2 | C3 | C4 | H3 | 90.0° | 180.0° |
| C2 | C3 | C4 | C14 | 90.0° | 0.0° |
| C2 | C3 | C4 | H4 | 90.0° | 180.0° |
| H2 | C2 | C3 | C4 | 90.0° | 180.0° |
| H2 | C2 | C3 | H3 | 90.0° | 0.0° |
| C3 | C4 | C14 | H4 | 90.0° | 180.0° |
| C3 | C4 | C14 | N10 | 90.0° | 179.9° |
| C3 | C4 | C14 | C13 | 90.0° | 0.1° |
| H3 | C3 | C4 | C14 | 90.0° | 180.0° |
| H3 | C3 | C4 | H4 | 90.0° | 0.1° |
| C4 | C14 | C13 | C9 | 90.0° | 179.7° |
| C4 | C14 | N10 | C11 | 90.0° | 180.0° |
| C4 | C14 | N10 | C13 | 90.0° | 179.9° |
| C4 | C14 | N10 | H10 | 90.0° | 0.0° |
| H4 | C4 | C14 | N10 | 90.0° | 0.0° |
| H4 | C4 | C14 | C13 | 90.0° | 179.9° |
| C6 | C5 | C11 | H5 | 90.0° | 179.9° |
| C5 | C6 | C7 | H6 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 0.0° |
| C5 | C6 | C7 | H7 | 90.0° | 180.0° |
| C6 | C5 | C11 | N10 | 90.0° | 180.0° |
| C6 | C5 | C11 | C12 | 90.0° | 0.0° |
| C11 | C5 | C6 | C7 | 90.0° | 0.0° |
| C11 | C5 | C6 | H6 | 90.0° | 180.0° |
| C5 | C11 | C12 | C8 | 90.0° | 0.0° |
| C5 | C11 | C12 | C9 | 90.0° | 180.0° |
| C5 | C11 | N10 | C12 | 90.0° | 179.9° |
| C5 | C11 | N10 | C14 | 90.0° | 179.9° |
| C5 | C11 | N10 | H10 | 90.0° | 0.0° |
| H5 | C5 | C6 | C7 | 90.0° | 179.9° |
| H5 | C5 | C6 | H6 | 90.0° | 0.1° |
| H5 | C5 | C11 | N10 | 90.0° | 0.0° |
| H5 | C5 | C11 | C12 | 90.0° | 179.9° |
| C6 | C7 | C8 | H7 | 90.0° | 180.0° |
| C6 | C7 | C8 | C12 | 90.0° | 0.0° |
| C6 | C7 | C8 | H8 | 90.0° | 179.9° |
| H6 | C6 | C7 | C8 | 90.0° | 180.0° |
| H6 | C6 | C7 | H7 | 90.0° | 0.0° |
| C7 | C8 | C12 | H8 | 90.0° | 179.9° |
| C7 | C8 | C12 | C9 | 90.0° | 180.0° |
| C7 | C8 | C12 | C11 | 90.0° | 0.0° |
| H7 | C7 | C8 | C12 | 90.0° | 180.0° |
| H7 | C7 | C8 | H8 | 90.0° | 0.1° |
| C8 | C12 | C9 | C11 | 90.0° | 180.0° |
| C8 | C12 | C9 | C13 | 90.0° | 179.8° |
| C8 | C12 | C9 | N9 | 90.0° | 0.0° |
| C8 | C12 | C11 | N10 | 90.0° | 179.9° |
| H8 | C8 | C12 | C9 | 90.0° | 0.0° |
| H8 | C8 | C12 | C11 | 90.0° | 179.9° |
| C12 | C9 | C13 | N9 | 90.0° | 179.7° |
| C9 | C12 | C11 | N10 | 90.0° | 0.0° |
| C12 | C9 | C13 | C14 | 90.0° | 0.5° |
| C12 | C9 | N9 | H91 | 90.0° | 0.0° |
| C12 | C9 | N9 | H92 | 90.0° | 179.7° |
| C9 | C13 | C14 | N10 | 90.0° | 0.4° |
| C13 | C9 | C12 | C11 | 90.0° | 0.3° |
| C13 | C9 | N9 | H91 | 90.0° | 179.8° |
| C13 | C9 | N9 | H92 | 90.0° | 0.6° |
| N9 | C9 | C12 | C11 | 90.0° | 180.0° |
| N9 | C9 | C13 | C14 | 90.0° | 179.8° |
| C9 | N9 | H91 | H92 | 90.0° | 179.7° |
| C11 | N10 | C14 | H10 | 90.0° | 180.0° |
| C11 | N10 | C14 | C13 | 90.0° | 0.1° |
| C14 | N10 | C11 | C12 | 90.0° | 0.1° |
| H10 | N10 | C11 | C12 | 90.0° | 179.9° |
| H10 | N10 | C14 | C13 | 90.0° | 179.9° |
