PWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C13 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C | sing | 1.36Å | 1.33Å | Aromatic |
| N | C | doub | 1.31Å | 1.31Å | Aromatic |
| C | N12 | sing | 1.38Å | 1.31Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C13 | 121.5° | 120.4° |
| C17 | C16 | C15 | 120.3° | 120.5° |
| C16 | C17 | H1 | 119.3° | 119.8° |
| C17 | C16 | H2 | 119.8° | 119.7° |
| C17 | C13 | CL | 117.8° | 120.1° |
| C17 | C13 | C1 | 118.1° | 119.8° |
| C13 | C17 | H1 | 119.3° | 119.8° |
| C16 | C15 | C12 | 117.8° | 119.8° |
| C15 | C16 | H2 | 119.8° | 119.8° |
| C16 | C15 | H6 | 121.1° | 120.1° |
| CL | C13 | C1 | 124.1° | 120.1° |
| C13 | C1 | C12 | 119.3° | 120.0° |
| C13 | C1 | N1 | 135.3° | 133.9° |
| C15 | C12 | C1 | 123.0° | 119.5° |
| C15 | C12 | N | 129.5° | 133.4° |
| C12 | C15 | H6 | 121.1° | 120.1° |
| C12 | C1 | N1 | 105.4° | 106.1° |
| C1 | C12 | N | 107.5° | 107.1° |
| C1 | N1 | C14 | 126.8° | 126.4° |
| C1 | N1 | C | 107.5° | 107.3° |
| C12 | N | C | 108.7° | 109.6° |
| C14 | N1 | C | 125.6° | 126.3° |
| N1 | C14 | H3 | 109.5° | 109.5° |
| N1 | C14 | H4 | 109.5° | 109.5° |
| N1 | C14 | H5 | 109.5° | 109.4° |
| N1 | C | N | 111.0° | 109.9° |
| N1 | C | N12 | 125.8° | 125.1° |
| N | C | N12 | 123.2° | 125.1° |
| C | N12 | H7 | 109.5° | 120.0° |
| C | N12 | H8 | 109.5° | 120.0° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H7 | N12 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C13 | H1 | 180.0° | 179.3° |
| C17 | C16 | C15 | H2 | 180.0° | 179.3° |
| C16 | C17 | C13 | CL | 180.0° | 179.5° |
| C16 | C17 | C13 | C1 | 0.2° | 0.4° |
| C17 | C16 | C15 | C12 | 0.0° | 0.5° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C13 | C17 | C16 | C15 | 0.2° | 0.7° |
| C17 | C13 | CL | C1 | 179.8° | 179.9° |
| C17 | C13 | C1 | C12 | 0.2° | 0.0° |
| C17 | C13 | C1 | N1 | 179.8° | 179.7° |
| C13 | C17 | C16 | H2 | 179.9° | 180.0° |
| C16 | C15 | C12 | H6 | 180.0° | 179.5° |
| C16 | C15 | C12 | C1 | 0.1° | 0.0° |
| C16 | C15 | C12 | N | 179.9° | 180.0° |
| C15 | C16 | C17 | H1 | 179.9° | 180.0° |
| CL | C13 | C1 | C12 | 180.0° | 180.0° |
| CL | C13 | C1 | N1 | 0.1° | 0.4° |
| CL | C13 | C17 | H1 | 0.0° | 0.2° |
| C13 | C1 | C12 | C15 | 0.0° | 0.2° |
| C13 | C1 | C12 | N1 | 180.0° | 179.7° |
| C13 | C1 | C12 | N | 180.0° | 179.7° |
| C13 | C1 | N1 | C14 | 0.0° | 0.3° |
| C13 | C1 | N1 | C | 180.0° | 179.7° |
| C1 | C13 | C17 | H1 | 179.8° | 179.7° |
| C15 | C12 | C1 | N | 180.0° | 179.9° |
| C15 | C12 | C1 | N1 | 180.0° | 180.0° |
| C15 | C12 | N | C | 180.0° | 180.0° |
| C12 | C15 | C16 | H2 | 180.0° | 179.8° |
| C12 | C1 | N1 | C14 | 179.9° | 180.0° |
| C12 | C1 | N1 | C | 0.0° | 0.0° |
| C1 | C12 | N | C | 0.0° | 0.0° |
| C1 | C12 | C15 | H6 | 179.9° | 179.5° |
| N1 | C1 | C12 | N | 0.0° | 0.0° |
| C1 | N1 | C14 | C | 179.9° | 180.0° |
| C1 | N1 | C | N | 0.0° | 0.0° |
| C1 | N1 | C | N12 | 179.9° | 180.0° |
| C1 | N1 | C14 | H3 | 180.0° | 89.9° |
| C1 | N1 | C14 | H4 | 60.0° | 150.0° |
| C1 | N1 | C14 | H5 | 60.0° | 30.0° |
| C12 | N | C | N1 | 0.0° | 0.0° |
| C12 | N | C | N12 | 179.9° | 180.0° |
| N | C12 | C15 | H6 | 0.1° | 0.5° |
| C14 | N1 | C | N | 180.0° | 180.0° |
| C14 | N1 | C | N12 | 0.0° | 0.0° |
| N1 | C14 | H3 | H4 | 120.0° | 120.1° |
| N1 | C14 | H3 | H5 | 120.0° | 119.9° |
| N1 | C14 | H4 | H5 | 120.0° | 120.0° |
| N1 | C | N | N12 | 179.9° | 180.0° |
| C | N1 | C14 | H3 | 0.1° | 90.1° |
| C | N1 | C14 | H4 | 120.1° | 30.0° |
| C | N1 | C14 | H5 | 119.9° | 150.0° |
| N1 | C | N12 | H7 | 179.9° | 0.1° |
| N1 | C | N12 | H8 | 60.1° | 180.0° |
| N | C | N12 | H7 | 0.0° | 179.9° |
| N | C | N12 | H8 | 120.0° | 0.0° |
| C | N12 | H7 | H8 | 120.0° | 179.9° |
| H1 | C17 | C16 | H2 | 0.1° | 0.7° |
| H2 | C16 | C15 | H6 | 0.0° | 0.7° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
