205
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | N17 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C18 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | O17 | sing | 1.35Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | CL17 | sing | 1.74Å | 1.80Å | |
| C10 | C8 | sing | 1.48Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | O17 | sing | 1.35Å | 1.40Å | Aromatic |
| C8 | N17 | doub | 1.31Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C18 | O19 | sing | 1.22Å | 1.26Å | |
| C18 | O20 | doub | 1.35Å | 1.24Å | |
| O19 | H19 | sing | 5.54Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.7° | 120.1° |
| C2 | C1 | H1 | 117.5° | 120.0° |
| C1 | C2 | C3 | 118.5° | 119.9° |
| C1 | C2 | N17 | 137.9° | 133.5° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | C5 | 115.9° | 120.4° |
| C1 | C6 | H6 | 126.3° | 119.8° |
| C3 | C2 | N17 | 103.6° | 106.7° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C2 | C3 | O17 | 111.3° | 106.4° |
| C2 | N17 | C8 | 114.0° | 108.9° |
| C5 | C6 | H6 | 117.8° | 119.8° |
| C6 | C5 | C4 | 123.7° | 120.1° |
| C6 | C5 | C18 | 113.1° | 120.0° |
| C4 | C5 | C18 | 123.2° | 119.9° |
| C5 | C4 | C3 | 119.8° | 119.7° |
| C5 | C4 | H4 | 120.6° | 120.2° |
| C5 | C18 | O19 | 119.1° | 120.0° |
| C5 | C18 | O20 | 118.5° | 120.0° |
| C3 | C4 | H4 | 119.6° | 120.2° |
| C4 | C3 | O17 | 128.2° | 133.8° |
| C3 | O17 | C8 | 108.3° | 108.0° |
| C10 | C11 | C12 | 117.8° | 119.8° |
| C10 | C11 | CL17 | 119.8° | 120.1° |
| C11 | C10 | C8 | 119.3° | 120.2° |
| C11 | C10 | C15 | 123.2° | 119.7° |
| C12 | C11 | CL17 | 122.4° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C8 | C10 | C15 | 117.3° | 120.2° |
| C10 | C8 | O17 | 132.6° | 125.0° |
| C10 | C8 | N17 | 124.7° | 125.0° |
| C10 | C15 | C14 | 119.6° | 119.9° |
| C10 | C15 | CL16 | 121.3° | 120.1° |
| O17 | C8 | N17 | 102.7° | 110.0° |
| C13 | C12 | H12 | 120.4° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.3° |
| C12 | C13 | H13 | 120.0° | 119.8° |
| C13 | C14 | C15 | 119.3° | 120.2° |
| C13 | C14 | H14 | 121.4° | 119.9° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C15 | C14 | H14 | 119.3° | 119.9° |
| C14 | C15 | CL16 | 119.2° | 120.1° |
| O19 | C18 | O20 | 122.4° | 120.0° |
| C18 | O19 | H19 | 119.1° | 63.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N17 | 179.2° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C1 | C2 | C3 | O17 | 179.9° | 180.0° |
| C1 | C2 | N17 | C8 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | N17 | 179.6° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.3° |
| C1 | C6 | C5 | C18 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.2° | 179.9° |
| H1 | C1 | C2 | N17 | 0.3° | 0.0° |
| H1 | C1 | C6 | C5 | 179.1° | 180.0° |
| H1 | C1 | C6 | H6 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.7° |
| C2 | C3 | C4 | O17 | 179.3° | 179.5° |
| C2 | C3 | C4 | H4 | 179.1° | 179.6° |
| C2 | C3 | O17 | C8 | 0.7° | 0.0° |
| C3 | C2 | N17 | C8 | 0.4° | 0.0° |
| N17 | C2 | C3 | C4 | 180.0° | 179.7° |
| N17 | C2 | C3 | O17 | 0.6° | 0.0° |
| C2 | N17 | C8 | C10 | 179.7° | 180.0° |
| C2 | N17 | C8 | O17 | 0.0° | 0.0° |
| C6 | C5 | C4 | C18 | 178.8° | 179.7° |
| C6 | C5 | C4 | C3 | 1.0° | 0.6° |
| C6 | C5 | C4 | H4 | 179.0° | 179.6° |
| C6 | C5 | C18 | O19 | 26.9° | 180.0° |
| C6 | C5 | C18 | O20 | 152.5° | 0.0° |
| H6 | C6 | C5 | C4 | 179.0° | 179.7° |
| H6 | C6 | C5 | C18 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | O17 | 179.9° | 179.8° |
| C4 | C5 | C18 | O19 | 154.1° | 0.2° |
| C4 | C5 | C18 | O20 | 26.5° | 179.7° |
| C18 | C5 | C4 | C3 | 179.9° | 179.7° |
| C18 | C5 | C4 | H4 | 0.1° | 0.1° |
| C5 | C18 | O19 | O20 | 179.4° | 179.9° |
| C5 | C18 | O19 | H19 | 180.0° | 0.0° |
| C4 | C3 | O17 | C8 | 180.0° | 179.6° |
| H4 | C4 | C3 | O17 | 0.1° | 0.1° |
| C3 | O17 | C8 | C10 | 179.9° | 179.9° |
| C3 | O17 | C8 | N17 | 0.4° | 0.0° |
| C10 | C11 | C12 | CL17 | 178.6° | 179.9° |
| C11 | C10 | C8 | C15 | 175.7° | 179.8° |
| C11 | C10 | C8 | O17 | 115.4° | 179.9° |
| C11 | C10 | C8 | N17 | 65.0° | 0.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C11 | C10 | C15 | C14 | 1.0° | 0.5° |
| C11 | C10 | C15 | CL16 | 179.0° | 180.0° |
| C12 | C11 | C10 | C8 | 177.0° | 180.0° |
| C12 | C11 | C10 | C15 | 1.6° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| CL17 | C11 | C10 | C8 | 4.4° | 0.1° |
| CL17 | C11 | C10 | C15 | 179.8° | 179.7° |
| CL17 | C11 | C12 | C13 | 179.7° | 179.9° |
| CL17 | C11 | C12 | H12 | 0.3° | 0.1° |
| C10 | C8 | O17 | N17 | 179.6° | 180.0° |
| C8 | C10 | C15 | C14 | 176.5° | 179.7° |
| C8 | C10 | C15 | CL16 | 3.5° | 0.3° |
| C15 | C10 | C8 | O17 | 60.3° | 0.3° |
| C15 | C10 | C8 | N17 | 119.3° | 179.8° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C10 | C15 | C14 | CL16 | 180.0° | 179.4° |
| C10 | C15 | C14 | H14 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | CL16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.6° | 179.8° |
| H14 | C14 | C13 | H13 | 0.4° | 0.1° |
| H14 | C14 | C15 | CL16 | 0.0° | 0.3° |
| O20 | C18 | O19 | H19 | 0.6° | 179.9° |
