9WS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C9 | doub | 1.36Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.47Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C2 | sing | 1.40Å | 1.48Å | Aromatic |
| O11 | C3 | doub | 1.22Å | 1.22Å | |
| C18 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | CL15 | sing | 1.74Å | 1.75Å | |
| C12 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.40Å | 1.42Å | |
| C3 | N7 | sing | 1.35Å | 1.36Å | |
| C3 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | doub | 1.41Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.31Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.47Å | Aromatic |
| C10 | N4 | sing | 1.36Å | 1.30Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | N5 | doub | 1.31Å | 1.27Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C19 | C18 | 119.8° | 120.1° |
| C19 | C17 | C12 | 120.1° | 120.0° |
| C19 | C17 | H4 | 119.9° | 120.0° |
| C17 | C19 | H6 | 120.1° | 119.9° |
| C19 | C18 | C16 | 120.1° | 120.1° |
| C19 | C18 | H5 | 120.0° | 119.9° |
| C18 | C19 | H6 | 120.1° | 120.0° |
| C9 | C13 | C14 | 118.9° | 119.4° |
| C13 | C9 | C2 | 117.1° | 119.3° |
| C9 | C13 | H1 | 120.6° | 120.4° |
| C13 | C9 | H9 | 121.4° | 120.3° |
| C13 | C14 | C10 | 119.6° | 120.3° |
| C14 | C13 | H1 | 120.6° | 120.2° |
| C13 | C14 | H2 | 120.2° | 119.9° |
| C17 | C12 | CL15 | 119.4° | 120.0° |
| C17 | C12 | C8 | 120.2° | 119.9° |
| C12 | C17 | H4 | 119.9° | 120.0° |
| C9 | C2 | C1 | 130.2° | 132.9° |
| C9 | C2 | N4 | 119.8° | 120.3° |
| C2 | C9 | H9 | 121.5° | 120.4° |
| O11 | C3 | N7 | 121.4° | 120.0° |
| O11 | C3 | C1 | 117.7° | 120.0° |
| C18 | C16 | C8 | 120.4° | 119.9° |
| C18 | C16 | H3 | 119.8° | 120.1° |
| C16 | C18 | H5 | 120.0° | 120.0° |
| CL15 | C12 | C8 | 120.4° | 120.0° |
| C12 | C8 | C16 | 119.4° | 119.8° |
| C12 | C8 | N7 | 120.0° | 120.0° |
| C16 | C8 | N7 | 120.6° | 120.1° |
| C8 | C16 | H3 | 119.8° | 120.0° |
| C14 | C10 | N4 | 120.5° | 120.7° |
| C10 | C14 | H2 | 120.2° | 119.9° |
| C14 | C10 | H10 | 119.7° | 119.6° |
| C8 | N7 | C3 | 121.7° | 120.0° |
| C8 | N7 | H8 | 119.1° | 120.0° |
| N7 | C3 | C1 | 120.9° | 120.0° |
| C3 | N7 | H8 | 119.2° | 120.0° |
| C3 | C1 | C2 | 128.6° | 126.6° |
| C3 | C1 | C6 | 127.2° | 126.6° |
| C1 | C2 | N4 | 109.9° | 106.9° |
| C2 | C1 | C6 | 104.1° | 106.9° |
| C2 | N4 | C10 | 124.1° | 120.1° |
| C2 | N4 | N5 | 108.7° | 107.9° |
| C1 | C6 | N5 | 106.3° | 108.7° |
| C1 | C6 | H7 | 126.9° | 125.6° |
| C10 | N4 | N5 | 127.2° | 132.0° |
| N4 | C10 | H10 | 119.7° | 119.7° |
| N4 | N5 | C6 | 110.9° | 109.6° |
| N5 | C6 | H7 | 126.8° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C19 | C18 | H6 | 180.0° | 180.0° |
| C19 | C17 | C12 | H4 | 180.0° | 180.0° |
| C17 | C19 | C18 | C16 | 0.0° | 0.3° |
| C19 | C17 | C12 | CL15 | 180.0° | 180.0° |
| C19 | C17 | C12 | C8 | 0.0° | 0.2° |
| C17 | C19 | C18 | H5 | 180.0° | 180.0° |
| C18 | C19 | C17 | C12 | 0.0° | 0.0° |
| C19 | C18 | C16 | H5 | 180.0° | 179.7° |
| C19 | C18 | C16 | C8 | 0.0° | 0.3° |
| C19 | C18 | C16 | H3 | 180.0° | 179.7° |
| C18 | C19 | C17 | H4 | 180.0° | 180.0° |
| C9 | C13 | C14 | H1 | 180.0° | 179.9° |
| C13 | C9 | C2 | H9 | 180.0° | 180.0° |
| C9 | C13 | C14 | C10 | 0.1° | 0.1° |
| C13 | C9 | C2 | C1 | 180.0° | 179.9° |
| C13 | C9 | C2 | N4 | 0.1° | 0.0° |
| C9 | C13 | C14 | H2 | 179.9° | 180.0° |
| C14 | C13 | C9 | C2 | 0.1° | 0.1° |
| C13 | C14 | C10 | H2 | 180.0° | 179.9° |
| C13 | C14 | C10 | N4 | 0.0° | 0.1° |
| C14 | C13 | C9 | H9 | 179.9° | 179.9° |
| C13 | C14 | C10 | H10 | 179.9° | 180.0° |
| C17 | C12 | CL15 | C8 | 180.0° | 179.7° |
| C17 | C12 | C8 | C16 | 0.0° | 0.2° |
| C17 | C12 | C8 | N7 | 180.0° | 179.7° |
| C12 | C17 | C19 | H6 | 180.0° | 180.0° |
| C9 | C2 | C1 | C3 | 0.0° | 0.2° |
| C9 | C2 | C1 | N4 | 179.9° | 179.9° |
| C9 | C2 | C1 | C6 | 180.0° | 180.0° |
| C9 | C2 | N4 | C10 | 0.1° | 0.1° |
| C9 | C2 | N4 | N5 | 179.9° | 180.0° |
| C2 | C9 | C13 | H1 | 179.9° | 180.0° |
| O11 | C3 | N7 | C8 | 0.0° | 4.4° |
| O11 | C3 | N7 | C1 | 180.0° | 180.0° |
| O11 | C3 | C1 | C2 | 13.9° | 0.3° |
| O11 | C3 | C1 | C6 | 166.1° | 180.0° |
| O11 | C3 | N7 | H8 | 180.0° | 175.5° |
| C18 | C16 | C8 | C12 | 0.0° | 0.0° |
| C18 | C16 | C8 | H3 | 180.0° | 180.0° |
| C18 | C16 | C8 | N7 | 180.0° | 180.0° |
| C16 | C18 | C19 | H6 | 180.0° | 179.7° |
| CL15 | C12 | C8 | C16 | 180.0° | 180.0° |
| CL15 | C12 | C8 | N7 | 0.0° | 0.0° |
| CL15 | C12 | C17 | H4 | 0.0° | 0.0° |
| C12 | C8 | C16 | N7 | 180.0° | 180.0° |
| C12 | C8 | N7 | C3 | 130.1° | 145.3° |
| C12 | C8 | C16 | H3 | 180.0° | 180.0° |
| C8 | C12 | C17 | H4 | 180.0° | 179.7° |
| C12 | C8 | N7 | H8 | 49.9° | 34.8° |
| C16 | C8 | N7 | C3 | 49.9° | 34.7° |
| C8 | C16 | C18 | H5 | 180.0° | 180.0° |
| C16 | C8 | N7 | H8 | 130.1° | 145.3° |
| C14 | C10 | N4 | C2 | 0.0° | 0.0° |
| C14 | C10 | N4 | H10 | 180.0° | 179.9° |
| C14 | C10 | N4 | N5 | 180.0° | 180.0° |
| C10 | C14 | C13 | H1 | 179.9° | 180.0° |
| C8 | N7 | C3 | H8 | 180.0° | 179.9° |
| C8 | N7 | C3 | C1 | 180.0° | 175.5° |
| N7 | C8 | C16 | H3 | 0.0° | 0.0° |
| N7 | C3 | C1 | C2 | 166.1° | 179.7° |
| N7 | C3 | C1 | C6 | 13.9° | 0.0° |
| C3 | C1 | C2 | C6 | 180.0° | 179.7° |
| C3 | C1 | C2 | N4 | 180.0° | 179.7° |
| C3 | C1 | C6 | N5 | 180.0° | 179.7° |
| C3 | C1 | C6 | H7 | 0.0° | 0.3° |
| C1 | C3 | N7 | H8 | 0.0° | 4.5° |
| C1 | C2 | N4 | C10 | 180.0° | 180.0° |
| C1 | C2 | N4 | N5 | 0.0° | 0.0° |
| C2 | C1 | C6 | N5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C1 | C2 | C9 | H9 | 0.0° | 0.0° |
| N4 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | N4 | C10 | N5 | 180.0° | 179.9° |
| C2 | N4 | N5 | C6 | 0.0° | 0.0° |
| N4 | C2 | C9 | H9 | 179.9° | 180.0° |
| C2 | N4 | C10 | H10 | 179.9° | 179.9° |
| C1 | C6 | N5 | N4 | 0.0° | 0.0° |
| C1 | C6 | N5 | H7 | 180.0° | 180.0° |
| C10 | N4 | N5 | C6 | 180.0° | 180.0° |
| N4 | C10 | C14 | H2 | 179.9° | 180.0° |
| N4 | N5 | C6 | H7 | 180.0° | 180.0° |
| N5 | N4 | C10 | H10 | 0.1° | 0.0° |
| H1 | C13 | C14 | H2 | 0.1° | 0.1° |
| H1 | C13 | C9 | H9 | 0.1° | 0.1° |
| H2 | C14 | C10 | H10 | 0.1° | 0.1° |
| H3 | C16 | C18 | H5 | 0.0° | 0.0° |
| H4 | C17 | C19 | H6 | 0.0° | 0.0° |
| H5 | C18 | C19 | H6 | 0.0° | 0.0° |
