QDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.50Å | 1.50Å | |
| C6 | C17 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.40Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H6 | 119.8° | 119.5° |
| C13 | C12 | H13 | 119.7° | 120.2° |
| C12 | C11 | C10 | 123.2° | 122.0° |
| C12 | C11 | C16 | 119.1° | 119.3° |
| C11 | C12 | H13 | 119.7° | 120.3° |
| C13 | C14 | C15 | 120.6° | 121.0° |
| C14 | C13 | H6 | 119.7° | 119.5° |
| C13 | C14 | H12 | 119.7° | 119.5° |
| C11 | C10 | N2 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.7° | 118.7° |
| C11 | C10 | H5 | 117.9° | 119.9° |
| C10 | N2 | C9 | 117.6° | 122.9° |
| N2 | C10 | H5 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.2° | 119.6° |
| C11 | C16 | C8 | 118.0° | 118.2° |
| N2 | C9 | C8 | 124.8° | 121.6° |
| N2 | C9 | H14 | 117.6° | 119.2° |
| C14 | C15 | C16 | 120.9° | 119.6° |
| C14 | C15 | H7 | 119.6° | 120.2° |
| C15 | C14 | H12 | 119.7° | 119.5° |
| C15 | C16 | C8 | 123.8° | 122.2° |
| C16 | C15 | H7 | 119.5° | 120.2° |
| C16 | C8 | C9 | 117.8° | 118.4° |
| C16 | C8 | N1 | 118.5° | 120.8° |
| C9 | C8 | N1 | 123.6° | 120.8° |
| C8 | C9 | H14 | 117.6° | 119.2° |
| C8 | N1 | C7 | 126.8° | 120.0° |
| C8 | N1 | H1 | 116.6° | 120.0° |
| N1 | C7 | C6 | 114.4° | 120.0° |
| N1 | C7 | O1 | 123.3° | 120.0° |
| C7 | N1 | H1 | 116.6° | 120.0° |
| C6 | C7 | O1 | 122.2° | 120.0° |
| C7 | C6 | C5 | 107.7° | 109.4° |
| C7 | C6 | C17 | 112.3° | 109.4° |
| C7 | C6 | H4 | 109.6° | 109.4° |
| C6 | C5 | C4 | 114.1° | 109.9° |
| C5 | C6 | C17 | 107.9° | 109.5° |
| C6 | C5 | H2 | 108.3° | 109.4° |
| C6 | C5 | H3 | 108.3° | 109.4° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C5 | C4 | O | 122.0° | 119.7° |
| C5 | C4 | N | 116.5° | 120.8° |
| C4 | C5 | H2 | 108.3° | 109.4° |
| C4 | C5 | H3 | 108.3° | 109.4° |
| C6 | C17 | C18 | 120.9° | 120.1° |
| C6 | C17 | C3 | 119.8° | 119.8° |
| C17 | C6 | H4 | 109.8° | 109.5° |
| O | C4 | N | 121.5° | 119.6° |
| C4 | N | C3 | 124.4° | 120.4° |
| C4 | N | H8 | 117.8° | 119.7° |
| C18 | C17 | C3 | 119.1° | 120.0° |
| C17 | C18 | C | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.2° | 120.0° |
| C17 | C3 | N | 119.5° | 120.0° |
| C17 | C3 | C2 | 120.1° | 119.9° |
| C18 | C | CL | 118.9° | 119.9° |
| C18 | C | C1 | 121.7° | 120.2° |
| C | C18 | H11 | 120.1° | 120.0° |
| N | C3 | C2 | 120.3° | 120.1° |
| C3 | N | H8 | 117.8° | 119.8° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H9 | 120.0° | 120.1° |
| CL | C | C1 | 119.4° | 119.9° |
| C | C1 | C2 | 119.3° | 120.0° |
| C | C1 | H10 | 120.3° | 120.0° |
| C1 | C2 | H9 | 120.0° | 120.0° |
| C2 | C1 | H10 | 120.4° | 119.9° |
| H2 | C5 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 178.2° | 179.9° |
| C13 | C12 | C11 | C16 | 0.3° | 0.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.1° |
| C12 | C13 | C14 | H12 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C10 | C16 | 177.9° | 179.9° |
| C12 | C11 | C10 | N2 | 177.3° | 179.7° |
| C12 | C11 | C16 | C15 | 1.1° | 0.1° |
| C12 | C11 | C16 | C8 | 177.6° | 180.0° |
| C12 | C11 | C10 | H5 | 2.7° | 0.1° |
| C11 | C12 | C13 | H6 | 179.3° | 179.9° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 179.3° | 180.0° |
| C11 | C10 | N2 | H5 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 0.3° | 0.2° |
| C10 | C11 | C16 | C15 | 179.1° | 180.0° |
| C10 | C11 | C16 | C8 | 0.4° | 0.1° |
| C10 | C11 | C12 | H13 | 1.8° | 0.0° |
| N2 | C10 | C11 | C16 | 0.7° | 0.2° |
| C10 | N2 | C9 | C8 | 0.2° | 0.0° |
| C10 | N2 | C9 | H14 | 179.8° | 179.9° |
| C11 | C16 | C15 | C14 | 0.9° | 0.0° |
| C11 | C16 | C15 | C8 | 178.6° | 179.9° |
| C11 | C16 | C8 | C9 | 0.0° | 0.3° |
| C11 | C16 | C8 | N1 | 176.1° | 180.0° |
| C16 | C11 | C10 | H5 | 179.3° | 179.9° |
| C11 | C16 | C15 | H7 | 179.1° | 179.9° |
| C16 | C11 | C12 | H13 | 179.7° | 179.9° |
| N2 | C9 | C8 | C16 | 0.4° | 0.3° |
| N2 | C9 | C8 | H14 | 180.0° | 180.0° |
| N2 | C9 | C8 | N1 | 175.5° | 180.0° |
| C9 | N2 | C10 | H5 | 179.7° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 177.7° | 180.0° |
| C15 | C14 | C13 | H6 | 179.1° | 180.0° |
| C15 | C16 | C8 | C9 | 178.6° | 179.7° |
| C15 | C16 | C8 | N1 | 5.3° | 0.0° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C16 | C8 | C9 | N1 | 175.9° | 179.7° |
| C16 | C8 | N1 | C7 | 93.7° | 145.1° |
| C16 | C8 | N1 | H1 | 86.3° | 35.1° |
| C8 | C16 | C15 | H7 | 2.3° | 0.0° |
| C16 | C8 | C9 | H14 | 179.6° | 179.6° |
| C9 | C8 | N1 | C7 | 82.1° | 34.6° |
| C9 | C8 | N1 | H1 | 97.9° | 145.2° |
| C8 | N1 | C7 | H1 | 180.0° | 179.8° |
| C8 | N1 | C7 | C6 | 177.0° | 175.9° |
| C8 | N1 | C7 | O1 | 2.9° | 4.2° |
| N1 | C8 | C9 | H14 | 4.5° | 0.0° |
| N1 | C7 | C6 | O1 | 179.8° | 179.9° |
| N1 | C7 | C6 | C5 | 82.2° | 60.1° |
| N1 | C7 | C6 | C17 | 159.0° | 179.9° |
| N1 | C7 | C6 | H4 | 36.7° | 59.9° |
| C7 | C6 | C5 | C17 | 121.5° | 120.0° |
| C7 | C6 | C5 | H4 | 119.1° | 119.9° |
| C7 | C6 | C5 | C4 | 73.4° | 71.4° |
| C7 | C6 | C17 | H4 | 122.2° | 120.0° |
| C7 | C6 | C17 | C18 | 91.9° | 94.0° |
| C7 | C6 | C17 | C3 | 82.8° | 86.1° |
| C6 | C7 | N1 | H1 | 3.1° | 4.3° |
| C7 | C6 | C5 | H2 | 47.3° | 168.5° |
| C7 | C6 | C5 | H3 | 166.0° | 48.7° |
| O1 | C7 | C6 | C5 | 97.9° | 120.1° |
| O1 | C7 | C6 | C17 | 20.8° | 0.0° |
| O1 | C7 | N1 | H1 | 177.1° | 175.5° |
| O1 | C7 | C6 | H4 | 143.1° | 120.0° |
| C6 | C5 | C4 | H2 | 120.7° | 120.1° |
| C6 | C5 | C4 | H3 | 120.7° | 120.1° |
| C5 | C6 | C17 | H4 | 119.2° | 120.1° |
| C6 | C5 | C4 | O | 144.1° | 145.0° |
| C6 | C5 | C4 | N | 35.9° | 35.2° |
| C5 | C6 | C17 | C18 | 149.5° | 146.0° |
| C5 | C6 | C17 | C3 | 35.8° | 33.9° |
| C6 | C5 | H2 | H3 | 117.9° | 119.7° |
| C4 | C5 | C6 | C17 | 48.1° | 48.6° |
| C5 | C4 | O | N | 180.0° | 179.8° |
| C5 | C4 | N | C3 | 6.4° | 0.8° |
| C4 | C5 | H2 | H3 | 117.9° | 119.8° |
| C4 | C5 | C6 | H4 | 167.6° | 168.7° |
| C5 | C4 | N | H8 | 173.6° | 179.2° |
| C6 | C17 | C18 | C3 | 174.7° | 179.9° |
| C6 | C17 | C18 | C | 173.2° | 180.0° |
| C6 | C17 | C3 | N | 9.1° | 0.1° |
| C6 | C17 | C3 | C2 | 174.3° | 180.0° |
| C17 | C6 | C5 | H2 | 168.8° | 71.6° |
| C17 | C6 | C5 | H3 | 72.5° | 168.7° |
| C6 | C17 | C18 | H11 | 6.8° | 0.1° |
| O | C4 | N | C3 | 173.6° | 179.5° |
| O | C4 | C5 | H2 | 23.4° | 94.8° |
| O | C4 | C5 | H3 | 95.2° | 25.0° |
| O | C4 | N | H8 | 6.4° | 0.6° |
| C4 | N | C3 | C17 | 7.8° | 18.6° |
| C4 | N | C3 | H8 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 168.8° | 161.5° |
| N | C4 | C5 | H2 | 156.6° | 84.9° |
| N | C4 | C5 | H3 | 84.8° | 155.3° |
| C17 | C18 | C | H11 | 180.0° | 179.9° |
| C18 | C17 | C3 | N | 176.1° | 180.0° |
| C18 | C17 | C3 | C2 | 0.5° | 0.1° |
| C17 | C18 | C | CL | 174.7° | 180.0° |
| C17 | C18 | C | C1 | 1.8° | 0.1° |
| C18 | C17 | C6 | H4 | 30.3° | 26.0° |
| C3 | C17 | C18 | C | 1.5° | 0.1° |
| C17 | C3 | N | C2 | 176.6° | 179.9° |
| C17 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C17 | C6 | H4 | 155.0° | 153.9° |
| C17 | C3 | N | H8 | 172.2° | 161.5° |
| C17 | C3 | C2 | H9 | 179.8° | 180.0° |
| C3 | C17 | C18 | H11 | 178.5° | 180.0° |
| C18 | C | CL | C1 | 176.6° | 179.9° |
| C18 | C | C1 | C2 | 1.1° | 0.1° |
| C18 | C | C1 | H10 | 178.9° | 180.0° |
| N | C3 | C2 | C1 | 176.8° | 180.0° |
| N | C3 | C2 | H9 | 3.2° | 0.1° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C2 | C3 | N | H8 | 11.2° | 18.4° |
| C3 | C2 | C1 | H10 | 179.9° | 180.0° |
| CL | C | C1 | C2 | 175.5° | 180.0° |
| CL | C | C1 | H10 | 4.6° | 0.1° |
| CL | C | C18 | H11 | 5.3° | 0.1° |
| C | C1 | C2 | H10 | 180.0° | 180.0° |
| C | C1 | C2 | H9 | 179.9° | 180.0° |
| C1 | C | C18 | H11 | 178.2° | 180.0° |
| H2 | C5 | C6 | H4 | 71.8° | 48.5° |
| H3 | C5 | C6 | H4 | 46.9° | 71.2° |
| H6 | C13 | C14 | H12 | 0.9° | 0.1° |
| H6 | C13 | C12 | H13 | 0.7° | 0.1° |
| H7 | C15 | C14 | H12 | 0.1° | 0.1° |
| H9 | C2 | C1 | H10 | 0.1° | 0.0° |
