25Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N13 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.50Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.47Å | 1.49Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | Aromatic |
| C14 | N11 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O30 | sing | 1.36Å | 1.37Å | |
| O30 | C35 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C9 | C22 | sing | 1.46Å | 1.48Å | |
| C10 | N21 | sing | 1.37Å | 1.36Å | |
| N24 | C22 | sing | 1.35Å | 1.33Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N24 | H5 | sing | 0.97Å | 1.00Å | |
| N24 | H6 | sing | 0.97Å | 1.00Å | |
| N21 | H7 | sing | 0.97Å | 1.00Å | |
| N21 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| C35 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.3° | 121.0° |
| C2 | C1 | C6 | 121.2° | 120.9° |
| C2 | C1 | H1 | 119.4° | 119.6° |
| C1 | C2 | H2 | 119.3° | 119.5° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C3 | C2 | H2 | 119.3° | 119.5° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C1 | C6 | C5 | 119.7° | 119.8° |
| C6 | C1 | H1 | 119.4° | 119.6° |
| C1 | C6 | H4 | 120.1° | 120.1° |
| C3 | C4 | N13 | 119.7° | 120.2° |
| C3 | C4 | C5 | 118.8° | 119.2° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C6 | C5 | C4 | 119.1° | 119.3° |
| C6 | C5 | N7 | 120.0° | 120.4° |
| C5 | C6 | H4 | 120.2° | 120.1° |
| N13 | C4 | C5 | 121.5° | 120.6° |
| C4 | N13 | C12 | 118.3° | 119.9° |
| C4 | C5 | N7 | 120.9° | 120.3° |
| N13 | C12 | C8 | 118.8° | 119.5° |
| N13 | C12 | N11 | 135.0° | 133.6° |
| C5 | N7 | C8 | 116.2° | 119.6° |
| C19 | C18 | C17 | 121.0° | 120.1° |
| C18 | C19 | C14 | 121.8° | 120.1° |
| C18 | C19 | H9 | 119.1° | 119.9° |
| C19 | C18 | H10 | 119.5° | 119.9° |
| C18 | C17 | C16 | 118.5° | 120.1° |
| C17 | C18 | H10 | 119.5° | 119.9° |
| C18 | C17 | H11 | 120.7° | 120.0° |
| C19 | C14 | N11 | 126.4° | 120.1° |
| C19 | C14 | C15 | 115.6° | 119.9° |
| C14 | C19 | H9 | 119.1° | 120.0° |
| C8 | C12 | N11 | 106.2° | 107.0° |
| C12 | C8 | N7 | 124.2° | 120.2° |
| C12 | C8 | C9 | 105.6° | 105.4° |
| C12 | N11 | C14 | 122.8° | 124.7° |
| C12 | N11 | C10 | 114.5° | 110.7° |
| N7 | C8 | C9 | 130.2° | 134.4° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | O30 | 121.2° | 120.0° |
| C16 | C17 | H11 | 120.7° | 119.9° |
| C8 | C9 | C10 | 105.2° | 106.5° |
| C8 | C9 | C22 | 125.6° | 126.7° |
| N11 | C14 | C15 | 118.0° | 120.0° |
| C14 | N11 | C10 | 122.3° | 124.7° |
| C14 | C15 | C16 | 123.5° | 119.9° |
| C14 | C15 | H12 | 118.2° | 120.0° |
| N11 | C10 | C9 | 108.4° | 110.4° |
| N11 | C10 | N21 | 127.0° | 124.7° |
| C15 | C16 | O30 | 119.3° | 120.0° |
| C16 | C15 | H12 | 118.2° | 120.1° |
| C16 | O30 | C35 | 119.5° | 117.0° |
| O30 | C35 | H13 | 109.5° | 109.5° |
| O30 | C35 | H14 | 109.5° | 109.5° |
| O30 | C35 | H15 | 109.4° | 109.5° |
| C10 | C9 | C22 | 129.2° | 126.7° |
| C9 | C10 | N21 | 124.5° | 124.8° |
| C9 | C22 | N24 | 119.3° | 120.0° |
| C9 | C22 | O23 | 116.9° | 120.0° |
| C10 | N21 | H7 | 109.5° | 120.0° |
| C10 | N21 | H8 | 109.5° | 120.0° |
| N24 | C22 | O23 | 123.8° | 120.0° |
| C22 | N24 | H5 | 120.0° | 120.1° |
| C22 | N24 | H6 | 120.0° | 120.0° |
| H5 | N24 | H6 | 120.0° | 119.9° |
| H7 | N21 | H8 | 109.4° | 120.0° |
| H13 | C35 | H14 | 109.4° | 109.5° |
| H13 | C35 | H15 | 109.5° | 109.4° |
| H14 | C35 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | H4 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N13 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.6° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | N13 | C5 | 179.8° | 179.9° |
| C3 | C4 | N13 | C12 | 179.9° | 180.0° |
| C3 | C4 | C5 | N7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | N13 | 179.9° | 180.0° |
| C6 | C5 | C4 | N7 | 179.9° | 179.9° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| N13 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N13 | C12 | C8 | 0.0° | 0.1° |
| C4 | N13 | C12 | N11 | 178.0° | 180.0° |
| N13 | C4 | C3 | H3 | 0.1° | 0.1° |
| C5 | C4 | N13 | C12 | 0.1° | 0.1° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.7° |
| N13 | C12 | C8 | N11 | 178.5° | 179.9° |
| N13 | C12 | C8 | N7 | 0.1° | 0.1° |
| N13 | C12 | C8 | C9 | 179.9° | 180.0° |
| N13 | C12 | N11 | C14 | 5.6° | 0.0° |
| N13 | C12 | N11 | C10 | 178.4° | 179.9° |
| C5 | N7 | C8 | C12 | 0.1° | 0.0° |
| C5 | N7 | C8 | C9 | 179.9° | 180.0° |
| N7 | C5 | C6 | H4 | 0.1° | 0.3° |
| C19 | C18 | C17 | H10 | 180.0° | 179.9° |
| C18 | C19 | C14 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C18 | C19 | C14 | N11 | 179.6° | 180.0° |
| C18 | C19 | C14 | C15 | 1.7° | 0.3° |
| C19 | C18 | C17 | H11 | 179.5° | 180.0° |
| C17 | C18 | C19 | C14 | 1.2° | 0.1° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.2° |
| C18 | C17 | C16 | O30 | 179.7° | 179.9° |
| C17 | C18 | C19 | H9 | 178.8° | 180.0° |
| C19 | C14 | N11 | C12 | 72.4° | 65.3° |
| C19 | C14 | N11 | C15 | 177.9° | 179.7° |
| C19 | C14 | N11 | C10 | 115.3° | 114.7° |
| C19 | C14 | C15 | C16 | 1.7° | 0.5° |
| C14 | C19 | C18 | H10 | 178.8° | 180.0° |
| C19 | C14 | C15 | H12 | 178.3° | 179.7° |
| C12 | C8 | N7 | C9 | 180.0° | 179.9° |
| C8 | C12 | N11 | C14 | 176.2° | 179.9° |
| C8 | C12 | N11 | C10 | 3.4° | 0.0° |
| C12 | C8 | C9 | C10 | 0.5° | 0.0° |
| C12 | C8 | C9 | C22 | 179.6° | 179.9° |
| N11 | C12 | C8 | N7 | 178.4° | 180.0° |
| N11 | C12 | C8 | C9 | 1.6° | 0.0° |
| C12 | N11 | C14 | C10 | 172.2° | 179.9° |
| C12 | N11 | C14 | C15 | 105.4° | 115.0° |
| C12 | N11 | C10 | C9 | 3.8° | 0.0° |
| C12 | N11 | C10 | N21 | 179.8° | 180.0° |
| N7 | C8 | C9 | C10 | 179.5° | 180.0° |
| N7 | C8 | C9 | C22 | 0.4° | 0.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.4° |
| C17 | C16 | C15 | O30 | 179.2° | 179.9° |
| C17 | C16 | O30 | C35 | 167.9° | 0.0° |
| C16 | C17 | C18 | H10 | 179.4° | 179.9° |
| C17 | C16 | C15 | H12 | 178.9° | 179.8° |
| C8 | C9 | C10 | N11 | 2.5° | 0.0° |
| C8 | C9 | C10 | C22 | 179.1° | 180.0° |
| C8 | C9 | C10 | N21 | 179.0° | 180.0° |
| C8 | C9 | C22 | N24 | 6.6° | 90.0° |
| C8 | C9 | C22 | O23 | 172.5° | 90.0° |
| N11 | C14 | C15 | C16 | 179.8° | 179.8° |
| C14 | N11 | C10 | C9 | 176.7° | 180.0° |
| C14 | N11 | C10 | N21 | 7.0° | 0.1° |
| N11 | C14 | C19 | H9 | 0.4° | 0.0° |
| N11 | C14 | C15 | H12 | 0.2° | 0.0° |
| C15 | C14 | N11 | C10 | 66.8° | 65.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C14 | C15 | C16 | O30 | 179.7° | 179.7° |
| C15 | C14 | C19 | H9 | 178.3° | 179.8° |
| N11 | C10 | C9 | N21 | 176.5° | 180.0° |
| N11 | C10 | C9 | C22 | 178.4° | 179.9° |
| N11 | C10 | N21 | H7 | 180.0° | 180.0° |
| N11 | C10 | N21 | H8 | 60.0° | 0.0° |
| C15 | C16 | O30 | C35 | 12.9° | 179.8° |
| C15 | C16 | C17 | H11 | 179.5° | 179.8° |
| O30 | C16 | C17 | H11 | 0.4° | 0.0° |
| O30 | C16 | C15 | H12 | 0.3° | 0.1° |
| C16 | O30 | C35 | H13 | 180.0° | 60.0° |
| C16 | O30 | C35 | H14 | 60.0° | 60.0° |
| C16 | O30 | C35 | H15 | 60.0° | 180.0° |
| O30 | C35 | H13 | H14 | 120.0° | 120.0° |
| O30 | C35 | H13 | H15 | 120.0° | 120.0° |
| O30 | C35 | H14 | H15 | 120.0° | 120.0° |
| C10 | C9 | C22 | N24 | 174.5° | 90.0° |
| C10 | C9 | C22 | O23 | 6.4° | 90.0° |
| C9 | C10 | N21 | H7 | 4.2° | 0.0° |
| C9 | C10 | N21 | H8 | 124.1° | 180.0° |
| C22 | C9 | C10 | N21 | 1.9° | 0.0° |
| C9 | C22 | N24 | O23 | 179.1° | 180.0° |
| C9 | C22 | N24 | H5 | 179.1° | 180.0° |
| C9 | C22 | N24 | H6 | 0.9° | 0.0° |
| C10 | N21 | H7 | H8 | 120.0° | 180.0° |
| C22 | N24 | H5 | H6 | 180.0° | 180.0° |
| O23 | C22 | N24 | H5 | 0.0° | 0.1° |
| O23 | C22 | N24 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H4 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H9 | C19 | C18 | H10 | 1.2° | 0.1° |
| H10 | C18 | C17 | H11 | 0.5° | 0.1° |
| H13 | C35 | H14 | H15 | 120.0° | 119.9° |
