CNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.42Å | 1.47Å | Aromatic |
| C3 | N7 | doub | 1.34Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C4 | N10 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.49Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N7 | C8 | sing | 1.31Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N10 | sing | 1.32Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.48Å | 1.50Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.35Å | |
| C11 | O13 | doub | 1.22Å | 1.22Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | CL24 | sing | 1.74Å | 1.71Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 121.1° |
| C2 | C1 | H1 | 119.4° | 119.4° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C6 | C1 | H1 | 120.3° | 119.4° |
| C1 | C6 | C5 | 121.2° | 120.6° |
| C1 | C6 | H6 | 119.0° | 119.7° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.3° | 119.5° |
| C2 | C3 | N7 | 120.6° | 120.9° |
| C4 | C3 | N7 | 119.0° | 119.7° |
| C3 | C4 | C5 | 119.2° | 119.2° |
| C3 | C4 | N10 | 117.4° | 119.7° |
| C3 | N7 | C8 | 122.0° | 119.9° |
| C5 | C4 | N10 | 123.4° | 121.0° |
| C4 | C5 | C6 | 118.6° | 119.3° |
| C4 | C5 | C11 | 122.8° | 120.3° |
| C4 | N10 | C9 | 122.2° | 119.7° |
| C6 | C5 | C11 | 118.7° | 120.3° |
| C5 | C6 | H6 | 119.8° | 119.7° |
| C5 | C11 | N12 | 114.8° | 120.0° |
| C5 | C11 | O13 | 126.8° | 120.0° |
| N7 | C8 | C9 | 120.6° | 120.6° |
| N7 | C8 | H8 | 117.7° | 119.7° |
| C9 | C8 | H8 | 121.7° | 119.8° |
| C8 | C9 | N10 | 118.8° | 120.4° |
| C8 | C9 | C14 | 124.9° | 119.8° |
| N10 | C9 | C14 | 116.4° | 119.8° |
| C9 | C14 | C15 | 118.8° | 120.1° |
| C9 | C14 | C19 | 122.2° | 120.1° |
| N12 | C11 | O13 | 118.4° | 120.0° |
| C11 | N12 | H121 | 114.8° | 120.0° |
| C11 | N12 | H122 | 118.4° | 120.0° |
| H121 | N12 | H122 | 126.8° | 120.0° |
| C15 | C14 | C19 | 119.0° | 119.7° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C14 | C15 | H15 | 119.4° | 120.1° |
| C14 | C19 | C18 | 120.9° | 119.9° |
| C14 | C19 | H19 | 119.3° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | C17 | 118.8° | 120.1° |
| C15 | C16 | H16 | 120.7° | 119.9° |
| C17 | C16 | H16 | 120.5° | 119.9° |
| C16 | C17 | C18 | 121.2° | 120.2° |
| C16 | C17 | CL24 | 119.5° | 119.9° |
| C18 | C17 | CL24 | 119.3° | 119.9° |
| C17 | C18 | C19 | 119.0° | 120.1° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C19 | C18 | H18 | 120.7° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C1 | C2 | C3 | N7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C11 | 179.8° | 179.9° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | N7 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | N10 | 179.9° | 179.6° |
| C2 | C3 | N7 | C8 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.7° |
| H2 | C2 | C3 | N7 | 0.0° | 0.0° |
| C3 | C4 | C5 | N10 | 179.9° | 179.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | C11 | 179.7° | 179.7° |
| C4 | C3 | N7 | C8 | 0.0° | 0.3° |
| C3 | C4 | N10 | C9 | 0.1° | 0.8° |
| N7 | C3 | C4 | C5 | 180.0° | 179.7° |
| N7 | C3 | C4 | N10 | 0.1° | 0.7° |
| C3 | N7 | C8 | C9 | 0.1° | 0.0° |
| C3 | N7 | C8 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 179.8° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | N10 | C9 | 180.0° | 179.7° |
| C4 | C5 | C11 | N12 | 36.8° | 179.7° |
| C4 | C5 | C11 | O13 | 142.0° | 0.3° |
| N10 | C4 | C5 | C6 | 179.9° | 179.5° |
| N10 | C4 | C5 | C11 | 0.1° | 0.8° |
| C4 | N10 | C9 | C8 | 0.0° | 0.5° |
| C4 | N10 | C9 | C14 | 179.9° | 179.6° |
| C6 | C5 | C11 | N12 | 143.4° | 0.0° |
| C6 | C5 | C11 | O13 | 37.8° | 180.0° |
| C11 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C11 | N12 | O13 | 178.9° | 180.0° |
| C5 | C11 | N12 | H121 | 180.0° | 180.0° |
| C5 | C11 | N12 | H122 | 1.1° | 0.3° |
| N7 | C8 | C9 | H8 | 180.0° | 180.0° |
| N7 | C8 | C9 | N10 | 0.1° | 0.1° |
| N7 | C8 | C9 | C14 | 179.8° | 179.9° |
| C8 | C9 | N10 | C14 | 179.9° | 179.9° |
| C8 | C9 | C14 | C15 | 41.4° | 140.3° |
| C8 | C9 | C14 | C19 | 138.8° | 40.0° |
| H8 | C8 | C9 | N10 | 179.9° | 179.9° |
| H8 | C8 | C9 | C14 | 0.2° | 0.1° |
| N10 | C9 | C14 | C15 | 138.5° | 39.6° |
| N10 | C9 | C14 | C19 | 41.3° | 140.1° |
| C9 | C14 | C15 | C19 | 179.9° | 179.7° |
| C9 | C14 | C15 | C16 | 180.0° | 179.7° |
| C9 | C14 | C15 | H15 | 0.0° | 0.3° |
| C9 | C14 | C19 | C18 | 179.9° | 180.0° |
| C9 | C14 | C19 | H19 | 0.1° | 0.0° |
| C11 | N12 | H121 | H122 | 178.8° | 179.7° |
| O13 | C11 | N12 | H121 | 1.1° | 0.1° |
| O13 | C11 | N12 | H122 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.6° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | C19 | C18 | 0.1° | 0.3° |
| C15 | C14 | C19 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.1° | 0.5° |
| C19 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | H18 | 179.9° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C15 | C16 | C17 | CL24 | 179.8° | 179.8° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| C16 | C17 | C18 | CL24 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | CL24 | 0.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| CL24 | C17 | C18 | C19 | 179.8° | 179.9° |
| CL24 | C17 | C18 | H18 | 0.2° | 0.2° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
