VVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C | sing | 1.48Å | 1.45Å | |
| N1 | C | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | CL7 | sing | 1.74Å | 1.80Å | |
| N16 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.3° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C10 | C11 | H8 | 120.2° | 119.9° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C9 | C6 | 119.7° | 119.8° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C10 | C9 | H10 | 120.1° | 120.1° |
| C11 | C12 | C13 | 120.5° | 120.1° |
| C11 | C12 | H7 | 119.7° | 119.9° |
| C12 | C11 | H8 | 120.2° | 119.9° |
| C9 | C6 | C13 | 121.0° | 119.8° |
| C9 | C6 | C | 117.4° | 120.1° |
| C6 | C9 | H10 | 120.1° | 120.1° |
| C12 | C13 | C6 | 118.7° | 119.8° |
| C12 | C13 | H6 | 120.6° | 120.1° |
| C13 | C12 | H7 | 119.8° | 120.0° |
| C13 | C6 | C | 121.3° | 120.1° |
| C6 | C13 | H6 | 120.7° | 120.1° |
| C6 | C | N1 | 112.0° | 120.2° |
| C6 | C | C5 | 128.4° | 120.3° |
| C | N1 | N2 | 122.3° | 122.2° |
| N1 | C | C5 | 119.6° | 119.5° |
| N1 | N2 | C3 | 119.4° | 122.6° |
| C | C5 | C8 | 127.3° | 121.2° |
| C | C5 | C4 | 117.4° | 117.7° |
| N2 | C3 | C4 | 119.6° | 120.2° |
| N2 | C3 | CL7 | 119.8° | 119.9° |
| C15 | C14 | C8 | 119.0° | 119.0° |
| C14 | C15 | N16 | 120.9° | 120.9° |
| C14 | C15 | H4 | 119.5° | 119.5° |
| C15 | C14 | H5 | 120.5° | 120.5° |
| C14 | C8 | C5 | 119.8° | 120.9° |
| C14 | C8 | C18 | 118.8° | 118.2° |
| C8 | C14 | H5 | 120.5° | 120.5° |
| C15 | N16 | C17 | 121.2° | 122.0° |
| N16 | C15 | H4 | 119.5° | 119.5° |
| C8 | C5 | C4 | 115.0° | 121.1° |
| C5 | C8 | C18 | 121.0° | 120.9° |
| C5 | C4 | C3 | 121.6° | 117.9° |
| C5 | C4 | H1 | 119.2° | 121.1° |
| C8 | C18 | C17 | 120.0° | 119.0° |
| C8 | C18 | H2 | 120.0° | 120.5° |
| C4 | C3 | CL7 | 120.5° | 119.9° |
| C3 | C4 | H1 | 119.2° | 121.0° |
| N16 | C17 | C18 | 120.0° | 120.9° |
| N16 | C17 | H3 | 120.0° | 119.6° |
| C17 | C18 | H2 | 120.0° | 120.5° |
| C18 | C17 | H3 | 120.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C6 | 0.5° | 0.5° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H7 | 179.3° | 180.0° |
| C11 | C10 | C9 | H10 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 1.4° | 0.2° |
| C10 | C9 | C6 | H10 | 180.0° | 179.5° |
| C10 | C9 | C6 | C13 | 3.1° | 0.5° |
| C10 | C9 | C6 | C | 176.6° | 179.7° |
| C9 | C10 | C11 | H8 | 178.6° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C6 | 1.9° | 0.0° |
| C11 | C12 | C13 | H6 | 178.1° | 179.9° |
| C12 | C11 | C10 | H9 | 178.6° | 180.0° |
| C9 | C6 | C13 | C12 | 3.8° | 0.3° |
| C9 | C6 | C13 | C | 173.2° | 179.7° |
| C9 | C6 | C | N1 | 46.8° | 144.7° |
| C9 | C6 | C | C5 | 135.4° | 35.6° |
| C9 | C6 | C13 | H6 | 176.1° | 179.8° |
| C6 | C9 | C10 | H9 | 179.5° | 179.7° |
| C12 | C13 | C6 | H6 | 180.0° | 179.9° |
| C12 | C13 | C6 | C | 177.0° | 180.0° |
| C13 | C12 | C11 | H8 | 179.3° | 180.0° |
| C13 | C6 | C | N1 | 126.7° | 35.0° |
| C13 | C6 | C | C5 | 51.1° | 144.7° |
| C6 | C13 | C12 | H7 | 178.1° | 180.0° |
| C13 | C6 | C9 | H10 | 176.9° | 180.0° |
| C6 | C | N1 | C5 | 178.0° | 179.7° |
| C6 | C | N1 | N2 | 178.9° | 180.0° |
| C6 | C | C5 | C8 | 6.1° | 0.3° |
| C6 | C | C5 | C4 | 179.8° | 179.8° |
| C | C6 | C13 | H6 | 2.9° | 0.1° |
| C | C6 | C9 | H10 | 3.4° | 0.2° |
| C | N1 | N2 | C3 | 0.1° | 0.0° |
| N1 | C | C5 | C8 | 176.2° | 180.0° |
| N1 | C | C5 | C4 | 2.5° | 0.5° |
| N2 | N1 | C | C5 | 0.8° | 0.3° |
| N1 | N2 | C3 | C4 | 0.7° | 0.0° |
| N1 | N2 | C3 | CL7 | 179.3° | 179.7° |
| C | C5 | C8 | C14 | 45.6° | 50.8° |
| C | C5 | C8 | C4 | 173.9° | 179.5° |
| C | C5 | C8 | C18 | 141.5° | 129.5° |
| C | C5 | C4 | C3 | 3.3° | 0.5° |
| C | C5 | C4 | H1 | 176.7° | 179.4° |
| N2 | C3 | C4 | C5 | 2.4° | 0.3° |
| N2 | C3 | C4 | CL7 | 178.7° | 179.6° |
| N2 | C3 | C4 | H1 | 177.6° | 179.7° |
| C15 | C14 | C8 | H5 | 180.0° | 179.4° |
| C14 | C15 | N16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C8 | C5 | 176.6° | 179.8° |
| C15 | C14 | C8 | C18 | 3.6° | 0.5° |
| C14 | C15 | N16 | C17 | 0.0° | 0.2° |
| C8 | C14 | C15 | N16 | 1.8° | 0.5° |
| C14 | C8 | C5 | C18 | 172.8° | 179.7° |
| C14 | C8 | C5 | C4 | 128.2° | 129.7° |
| C14 | C8 | C18 | C17 | 3.6° | 0.3° |
| C14 | C8 | C18 | H2 | 176.3° | 179.8° |
| C8 | C14 | C15 | H4 | 178.2° | 179.7° |
| C15 | N16 | C17 | C18 | 0.0° | 0.1° |
| C15 | N16 | C17 | H3 | 180.0° | 180.0° |
| N16 | C15 | C14 | H5 | 178.2° | 179.9° |
| C8 | C5 | C4 | C3 | 177.9° | 180.0° |
| C5 | C8 | C18 | C17 | 176.6° | 180.0° |
| C8 | C5 | C4 | H1 | 2.1° | 0.0° |
| C5 | C8 | C18 | H2 | 3.4° | 0.1° |
| C5 | C8 | C14 | H5 | 3.4° | 0.3° |
| C4 | C5 | C8 | C18 | 44.6° | 50.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | CL7 | 178.9° | 179.9° |
| C8 | C18 | C17 | N16 | 1.9° | 0.0° |
| C8 | C18 | C17 | H2 | 180.0° | 179.9° |
| C8 | C18 | C17 | H3 | 178.1° | 180.0° |
| C18 | C8 | C14 | H5 | 176.4° | 180.0° |
| CL7 | C3 | C4 | H1 | 1.1° | 0.0° |
| N16 | C17 | C18 | H3 | 180.0° | 179.9° |
| N16 | C17 | C18 | H2 | 178.1° | 179.9° |
| C17 | N16 | C15 | H4 | 180.0° | 180.0° |
| H2 | C18 | C17 | H3 | 1.9° | 0.0° |
| H4 | C15 | C14 | H5 | 1.8° | 0.2° |
| H6 | C13 | C12 | H7 | 1.9° | 0.1° |
| H7 | C12 | C11 | H8 | 0.7° | 0.0° |
| H8 | C11 | C10 | H9 | 1.4° | 0.1° |
| H9 | C10 | C9 | H10 | 0.4° | 0.2° |
