PJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| CL19 | C18 | sing | 1.74Å | 1.75Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C18 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | N20 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N9 | sing | 1.47Å | 1.47Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| N9 | C11 | sing | 1.46Å | 1.47Å | |
| C13 | F14 | sing | 1.35Å | 1.33Å | |
| C2 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C17 | C16 | C15 | 119.3° | 120.0° |
| C17 | C16 | H7 | 120.3° | 120.0° |
| C16 | C17 | H8 | 119.8° | 120.0° |
| C17 | C18 | CL19 | 118.2° | 120.0° |
| C17 | C18 | C12 | 120.5° | 120.0° |
| C18 | C17 | H8 | 119.8° | 120.0° |
| CL19 | C18 | C12 | 121.3° | 120.0° |
| C16 | C15 | C13 | 120.2° | 120.1° |
| C16 | C15 | H6 | 119.9° | 120.0° |
| C15 | C16 | H7 | 120.3° | 120.1° |
| C5 | C4 | N3 | 120.1° | 119.2° |
| C4 | C5 | C6 | 118.9° | 118.3° |
| C5 | C4 | H12 | 119.9° | 120.4° |
| C4 | C5 | H13 | 120.6° | 120.9° |
| C4 | N3 | C2 | 120.3° | 121.0° |
| N3 | C4 | H12 | 119.9° | 120.4° |
| C18 | C12 | C13 | 118.6° | 120.0° |
| C18 | C12 | C11 | 122.0° | 120.0° |
| C5 | C6 | C7 | 122.1° | 120.5° |
| C5 | C6 | N20 | 118.0° | 118.9° |
| C6 | C5 | H13 | 120.5° | 120.8° |
| N3 | C2 | N20 | 120.4° | 122.0° |
| N3 | C2 | C1 | 120.0° | 119.1° |
| C15 | C13 | C12 | 121.0° | 119.9° |
| C15 | C13 | F14 | 118.5° | 120.0° |
| C13 | C15 | H6 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.0° |
| C12 | C13 | F14 | 120.5° | 120.1° |
| C12 | C11 | N9 | 116.1° | 109.5° |
| C12 | C11 | H4 | 107.8° | 109.5° |
| C12 | C11 | H5 | 107.8° | 109.5° |
| C7 | C6 | N20 | 119.9° | 120.6° |
| C6 | C7 | N9 | 124.0° | 120.0° |
| C6 | C7 | O8 | 115.0° | 120.0° |
| C6 | N20 | C2 | 122.3° | 120.7° |
| C10 | N9 | C7 | 120.8° | 120.0° |
| C10 | N9 | C11 | 120.3° | 120.0° |
| N9 | C10 | H9 | 109.5° | 109.4° |
| N9 | C10 | H10 | 109.5° | 109.5° |
| N9 | C10 | H11 | 109.5° | 109.5° |
| N9 | C7 | O8 | 120.9° | 120.0° |
| C7 | N9 | C11 | 118.9° | 120.0° |
| N9 | C11 | H4 | 107.8° | 109.5° |
| N9 | C11 | H5 | 107.8° | 109.5° |
| N20 | C2 | C1 | 119.6° | 119.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H8 | 180.0° | 179.8° |
| C16 | C17 | C18 | CL19 | 179.9° | 180.0° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C12 | 0.3° | 0.5° |
| C17 | C16 | C15 | C13 | 0.3° | 0.0° |
| C17 | C16 | C15 | H6 | 179.7° | 180.0° |
| C17 | C18 | CL19 | C12 | 179.8° | 179.4° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C17 | C18 | C12 | C13 | 0.7° | 0.6° |
| C17 | C18 | C12 | C11 | 179.2° | 179.7° |
| C18 | C17 | C16 | H7 | 179.9° | 179.8° |
| CL19 | C18 | C12 | C13 | 179.6° | 180.0° |
| CL19 | C18 | C12 | C11 | 1.1° | 0.3° |
| CL19 | C18 | C17 | H8 | 0.1° | 0.2° |
| C16 | C15 | C13 | H6 | 180.0° | 180.0° |
| C16 | C15 | C13 | C12 | 0.0° | 0.0° |
| C16 | C15 | C13 | F14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H8 | 179.9° | 179.9° |
| C5 | C4 | N3 | H12 | 180.0° | 179.8° |
| C4 | C5 | C6 | H13 | 180.0° | 179.7° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | N20 | 0.1° | 0.5° |
| N3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | N3 | C2 | N20 | 0.0° | 0.0° |
| C4 | N3 | C2 | C1 | 180.0° | 179.7° |
| N3 | C4 | C5 | H13 | 179.9° | 180.0° |
| C18 | C12 | C13 | C15 | 0.5° | 0.3° |
| C18 | C12 | C13 | C11 | 178.5° | 179.7° |
| C18 | C12 | C11 | N9 | 61.2° | 90.3° |
| C18 | C12 | C13 | F14 | 179.6° | 179.8° |
| C18 | C12 | C11 | H4 | 59.7° | 29.7° |
| C18 | C12 | C11 | H5 | 177.8° | 149.7° |
| C12 | C18 | C17 | H8 | 179.7° | 179.6° |
| C5 | C6 | C7 | N20 | 179.7° | 179.5° |
| C5 | C6 | C7 | N9 | 55.4° | 172.9° |
| C5 | C6 | C7 | O8 | 127.9° | 7.1° |
| C5 | C6 | N20 | C2 | 0.2° | 0.5° |
| C6 | C5 | C4 | H12 | 179.9° | 179.9° |
| N3 | C2 | N20 | C6 | 0.1° | 0.3° |
| N3 | C2 | N20 | C1 | 180.0° | 179.7° |
| N3 | C2 | C1 | H1 | 0.0° | 90.2° |
| N3 | C2 | C1 | H2 | 120.0° | 29.7° |
| N3 | C2 | C1 | H3 | 120.0° | 149.7° |
| C2 | N3 | C4 | H12 | 179.8° | 179.8° |
| C15 | C13 | C12 | F14 | 179.9° | 179.9° |
| C15 | C13 | C12 | C11 | 179.1° | 180.0° |
| C13 | C15 | C16 | H7 | 179.7° | 180.0° |
| C13 | C12 | C11 | N9 | 120.3° | 90.0° |
| C13 | C12 | C11 | H4 | 118.8° | 150.0° |
| C13 | C12 | C11 | H5 | 0.7° | 30.0° |
| C12 | C13 | C15 | H6 | 179.9° | 180.0° |
| C12 | C11 | N9 | C10 | 113.4° | 90.0° |
| C12 | C11 | N9 | C7 | 65.7° | 90.1° |
| C12 | C11 | N9 | H4 | 121.0° | 120.0° |
| C12 | C11 | N9 | H5 | 121.0° | 120.0° |
| C11 | C12 | C13 | F14 | 1.1° | 0.0° |
| C12 | C11 | H4 | H5 | 117.0° | 120.0° |
| C6 | C7 | N9 | C10 | 2.7° | 1.7° |
| C6 | C7 | N9 | O8 | 176.5° | 180.0° |
| C6 | C7 | N9 | C11 | 178.2° | 178.2° |
| C7 | C6 | N20 | C2 | 179.9° | 180.0° |
| C7 | C6 | C5 | H13 | 0.3° | 0.3° |
| N20 | C6 | C7 | N9 | 124.3° | 7.6° |
| N20 | C6 | C7 | O8 | 52.5° | 172.4° |
| C6 | N20 | C2 | C1 | 179.8° | 180.0° |
| N20 | C6 | C5 | H13 | 179.9° | 179.8° |
| C10 | N9 | C7 | C11 | 179.0° | 179.9° |
| C10 | N9 | C7 | O8 | 179.3° | 178.2° |
| C10 | N9 | C11 | H4 | 7.6° | 29.9° |
| C10 | N9 | C11 | H5 | 125.7° | 149.9° |
| N9 | C10 | H9 | H10 | 120.0° | 120.0° |
| N9 | C10 | H9 | H11 | 120.0° | 120.0° |
| N9 | C10 | H10 | H11 | 120.0° | 120.1° |
| C7 | N9 | C11 | H4 | 173.4° | 150.0° |
| C7 | N9 | C11 | H5 | 55.3° | 30.0° |
| C7 | N9 | C10 | H9 | 180.0° | 84.1° |
| C7 | N9 | C10 | H10 | 60.0° | 156.0° |
| C7 | N9 | C10 | H11 | 60.0° | 35.9° |
| O8 | C7 | N9 | C11 | 1.7° | 1.9° |
| N9 | C11 | H4 | H5 | 117.0° | 120.0° |
| C11 | N9 | C10 | H9 | 1.0° | 96.0° |
| C11 | N9 | C10 | H10 | 121.0° | 23.9° |
| C11 | N9 | C10 | H11 | 119.0° | 144.0° |
| F14 | C13 | C15 | H6 | 0.1° | 0.1° |
| N20 | C2 | C1 | H1 | 180.0° | 90.0° |
| N20 | C2 | C1 | H2 | 60.0° | 150.1° |
| N20 | C2 | C1 | H3 | 60.0° | 30.1° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H6 | C15 | C16 | H7 | 0.3° | 0.1° |
| H7 | C16 | C17 | H8 | 0.1° | 0.1° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H12 | C4 | C5 | H13 | 0.1° | 0.2° |
