PM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | C23 | sing | 1.48Å | 1.52Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.37Å | 1.44Å | Aromatic |
| N3 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C13 | sing | 1.41Å | 1.48Å | |
| C11 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N35 | sing | 1.39Å | 1.46Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | O34 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | doub | 1.40Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.47Å | 1.54Å | |
| C23 | O33 | doub | 1.22Å | 1.26Å | |
| C24 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.49Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | F36 | sing | 1.35Å | 1.33Å | |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.44Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | F39 | sing | 1.35Å | 1.34Å | |
| N35 | H351 | sing | 0.97Å | 1.02Å | |
| N35 | H352 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.2° | 119.6° |
| C2 | C1 | C23 | 123.6° | 120.2° |
| C1 | C2 | N3 | 123.7° | 120.5° |
| C1 | C2 | H2 | 120.4° | 119.8° |
| C6 | C1 | C23 | 120.1° | 120.2° |
| C1 | C6 | C5 | 121.1° | 119.4° |
| C1 | C6 | H6 | 119.5° | 120.2° |
| C1 | C23 | C24 | 119.0° | 120.0° |
| C1 | C23 | O33 | 120.3° | 120.0° |
| N3 | C2 | H2 | 115.9° | 119.7° |
| C2 | N3 | C4 | 119.1° | 120.9° |
| C2 | N3 | C10 | 134.4° | 132.0° |
| C4 | N3 | C10 | 106.5° | 107.1° |
| N3 | C4 | C5 | 120.5° | 119.9° |
| N3 | C4 | N12 | 109.0° | 108.8° |
| N3 | C10 | C11 | 105.1° | 106.2° |
| N3 | C10 | C13 | 133.4° | 126.9° |
| C5 | C4 | N12 | 130.5° | 131.3° |
| C4 | C5 | C6 | 119.3° | 119.7° |
| C4 | C5 | H5 | 119.1° | 120.1° |
| C4 | N12 | C11 | 108.2° | 110.0° |
| C6 | C5 | H5 | 121.6° | 120.1° |
| C5 | C6 | H6 | 119.3° | 120.4° |
| C11 | C10 | C13 | 121.5° | 126.9° |
| C10 | C11 | N12 | 111.2° | 107.9° |
| C10 | C11 | N35 | 125.5° | 126.1° |
| C10 | C13 | C14 | 125.4° | 120.0° |
| C10 | C13 | O34 | 117.0° | 120.0° |
| N12 | C11 | N35 | 123.2° | 126.0° |
| C11 | N35 | H351 | 106.6° | 120.0° |
| C11 | N35 | H352 | 125.5° | 120.0° |
| C14 | C13 | O34 | 117.6° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | C19 | 120.4° | 120.2° |
| C15 | C14 | C19 | 119.7° | 119.7° |
| C14 | C15 | C16 | 120.1° | 119.8° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C14 | C19 | C18 | 119.7° | 119.9° |
| C14 | C19 | H19 | 120.2° | 120.1° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | C17 | 119.5° | 120.2° |
| C15 | C16 | H16 | 120.8° | 119.9° |
| C17 | C16 | H16 | 119.7° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.3° |
| C16 | C17 | H17 | 119.7° | 119.9° |
| C18 | C17 | H17 | 119.8° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C24 | C23 | O33 | 120.7° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.2° |
| C23 | C24 | C29 | 125.2° | 120.2° |
| C25 | C24 | C29 | 115.5° | 119.6° |
| C24 | C25 | C26 | 122.9° | 119.8° |
| C24 | C25 | F36 | 120.6° | 120.1° |
| C24 | C29 | C28 | 122.1° | 119.8° |
| C24 | C29 | F39 | 122.5° | 120.1° |
| C26 | C25 | F36 | 116.5° | 120.1° |
| C25 | C26 | C27 | 119.7° | 120.2° |
| C25 | C26 | H26 | 120.2° | 119.9° |
| C27 | C26 | H26 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.3° | 120.4° |
| C26 | C27 | H27 | 119.9° | 119.8° |
| C28 | C27 | H27 | 119.7° | 119.8° |
| C27 | C28 | C29 | 119.4° | 120.2° |
| C27 | C28 | H28 | 120.1° | 119.9° |
| C29 | C28 | H28 | 120.5° | 119.9° |
| C28 | C29 | F39 | 115.4° | 120.1° |
| H351 | N35 | H352 | 106.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C23 | 179.6° | 179.9° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 1.4° | 0.1° |
| C1 | C2 | N3 | C10 | 178.9° | 179.6° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C2 | C1 | C6 | H6 | 179.0° | 180.0° |
| C2 | C1 | C23 | C24 | 0.6° | 174.9° |
| C2 | C1 | C23 | O33 | 179.6° | 5.1° |
| C6 | C1 | C2 | N3 | 1.1° | 0.1° |
| C6 | C1 | C2 | H2 | 178.9° | 179.9° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.7° | 180.0° |
| C6 | C1 | C23 | C24 | 179.8° | 5.2° |
| C6 | C1 | C23 | O33 | 0.0° | 174.8° |
| C23 | C1 | C2 | N3 | 179.3° | 180.0° |
| C23 | C1 | C2 | H2 | 0.7° | 0.1° |
| C23 | C1 | C6 | C5 | 179.4° | 180.0° |
| C23 | C1 | C6 | H6 | 0.6° | 0.1° |
| C1 | C23 | C24 | O33 | 179.8° | 180.0° |
| C1 | C23 | C24 | C25 | 111.5° | 85.9° |
| C1 | C23 | C24 | C29 | 69.6° | 94.4° |
| C2 | N3 | C4 | C10 | 178.1° | 179.8° |
| C2 | N3 | C4 | C5 | 1.7° | 0.0° |
| C2 | N3 | C4 | N12 | 179.8° | 180.0° |
| C2 | N3 | C10 | C11 | 179.8° | 179.9° |
| C2 | N3 | C10 | C13 | 2.5° | 0.0° |
| H2 | C2 | N3 | C4 | 178.5° | 179.9° |
| H2 | C2 | N3 | C10 | 1.1° | 0.4° |
| N3 | C4 | C5 | N12 | 178.2° | 179.9° |
| N3 | C4 | C5 | C6 | 1.6° | 0.0° |
| N3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C4 | N3 | C10 | C11 | 2.1° | 0.4° |
| C4 | N3 | C10 | C13 | 179.8° | 179.7° |
| N3 | C4 | N12 | C11 | 0.5° | 0.0° |
| C10 | N3 | C4 | C5 | 179.8° | 179.7° |
| C10 | N3 | C4 | N12 | 1.7° | 0.2° |
| N3 | C10 | C11 | C13 | 178.0° | 179.9° |
| N3 | C10 | C11 | N12 | 1.9° | 0.4° |
| N3 | C10 | C11 | N35 | 179.3° | 179.9° |
| N3 | C10 | C13 | C14 | 2.1° | 94.7° |
| N3 | C10 | C13 | O34 | 179.3° | 85.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | N12 | C11 | 178.9° | 180.0° |
| N12 | C4 | C5 | C6 | 179.7° | 180.0° |
| N12 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | N12 | C11 | C10 | 0.9° | 0.3° |
| C4 | N12 | C11 | N35 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| C10 | C11 | N12 | N35 | 178.8° | 179.7° |
| C11 | C10 | C13 | C14 | 179.5° | 85.4° |
| C11 | C10 | C13 | O34 | 2.0° | 94.5° |
| C10 | C11 | N35 | H351 | 54.7° | 174.6° |
| C10 | C11 | N35 | H352 | 180.0° | 5.6° |
| C13 | C10 | C11 | N12 | 180.0° | 179.7° |
| C13 | C10 | C11 | N35 | 1.3° | 0.0° |
| C10 | C13 | C14 | O34 | 178.5° | 179.9° |
| C10 | C13 | C14 | C15 | 81.5° | 174.4° |
| C10 | C13 | C14 | C19 | 98.3° | 5.9° |
| N12 | C11 | N35 | H351 | 126.7° | 5.0° |
| N12 | C11 | N35 | H352 | 1.4° | 174.7° |
| C11 | N35 | H351 | H352 | 136.1° | 179.7° |
| C13 | C14 | C15 | C19 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 0.1° | 0.0° |
| C13 | C14 | C19 | C18 | 179.9° | 179.7° |
| C13 | C14 | C19 | H19 | 0.1° | 0.4° |
| O34 | C13 | C14 | C15 | 100.0° | 5.5° |
| O34 | C13 | C14 | C19 | 80.2° | 174.2° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.6° |
| C15 | C14 | C19 | H19 | 179.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | H15 | 179.8° | 179.7° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.4° |
| C14 | C19 | C18 | H18 | 179.9° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.4° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| H16 | C16 | C17 | C18 | 179.6° | 179.9° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.6° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.6° | 179.7° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.3° |
| C23 | C24 | C25 | C29 | 179.1° | 179.7° |
| C23 | C24 | C25 | C26 | 179.9° | 179.8° |
| C23 | C24 | C25 | F36 | 0.9° | 0.3° |
| C23 | C24 | C29 | C28 | 179.9° | 180.0° |
| C23 | C24 | C29 | F39 | 1.3° | 0.0° |
| O33 | C23 | C24 | C25 | 68.3° | 94.1° |
| O33 | C23 | C24 | C29 | 110.6° | 85.6° |
| C24 | C25 | C26 | F36 | 179.3° | 179.5° |
| C24 | C25 | C26 | C27 | 0.7° | 0.5° |
| C24 | C25 | C26 | H26 | 179.3° | 179.7° |
| C25 | C24 | C29 | C28 | 0.9° | 0.2° |
| C25 | C24 | C29 | F39 | 179.7° | 179.7° |
| C29 | C24 | C25 | C26 | 0.8° | 0.5° |
| C29 | C24 | C25 | F36 | 179.9° | 180.0° |
| C24 | C29 | C28 | C27 | 0.9° | 0.0° |
| C24 | C29 | C28 | F39 | 178.9° | 180.0° |
| C24 | C29 | C28 | H28 | 179.1° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.6° | 0.2° |
| C25 | C26 | C27 | H27 | 179.4° | 179.8° |
| F36 | C25 | C26 | C27 | 180.0° | 180.0° |
| F36 | C25 | C26 | H26 | 0.0° | 0.2° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.7° | 0.0° |
| C26 | C27 | C28 | H28 | 179.3° | 179.9° |
| H26 | C26 | C27 | C28 | 179.4° | 180.0° |
| H26 | C26 | C27 | H27 | 0.6° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | F39 | 179.8° | 180.0° |
| H27 | C27 | C28 | C29 | 179.2° | 179.9° |
| H27 | C27 | C28 | H28 | 0.7° | 0.0° |
| H28 | C28 | C29 | F39 | 0.2° | 0.1° |
