LQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N12 | sing | 1.32Å | 1.49Å | Aromatic |
| C27 | C25 | doub | 1.38Å | 1.53Å | Aromatic |
| N12 | C26 | doub | 1.32Å | 1.49Å | Aromatic |
| C25 | C22 | sing | 1.40Å | 1.49Å | Aromatic |
| C26 | O06 | sing | 1.36Å | 1.40Å | |
| C26 | C24 | sing | 1.39Å | 1.52Å | Aromatic |
| O06 | C28 | sing | 1.43Å | 1.40Å | |
| N11 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| N11 | O04 | sing | 1.21Å | 1.34Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.48Å | Aromatic |
| C22 | C20 | sing | 1.48Å | 1.52Å | |
| C20 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
| O04 | C15 | sing | 1.34Å | 1.33Å | Aromatic |
| N10 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.52Å | |
| C17 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N07 | sing | 1.47Å | 1.45Å | |
| C21 | N08 | sing | 1.47Å | 1.45Å | |
| N07 | C16 | sing | 1.35Å | 1.45Å | |
| C16 | O05 | doub | 1.22Å | 1.19Å | |
| C16 | C14 | sing | 1.47Å | 1.53Å | |
| N08 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| N08 | N09 | sing | 1.28Å | 1.39Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| N09 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.53Å | |
| F02 | C23 | sing | 1.40Å | 1.36Å | |
| C23 | F01 | sing | 1.40Å | 1.36Å | |
| C23 | F03 | sing | 1.40Å | 1.37Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C27 | C25 | 119.7° | 121.0° |
| C27 | N12 | C26 | 120.2° | 121.9° |
| N12 | C27 | H15 | 120.1° | 119.5° |
| C27 | C25 | C22 | 119.7° | 119.1° |
| C27 | C25 | H14 | 120.2° | 120.5° |
| C25 | C27 | H15 | 120.1° | 119.5° |
| N12 | C26 | O06 | 120.4° | 119.6° |
| N12 | C26 | C24 | 119.9° | 120.7° |
| C25 | C22 | C24 | 120.2° | 118.2° |
| C25 | C22 | C20 | 120.4° | 120.9° |
| C22 | C25 | H14 | 120.2° | 120.4° |
| O06 | C26 | C24 | 119.6° | 119.7° |
| C26 | O06 | C28 | 113.5° | 117.1° |
| C26 | C24 | C22 | 120.3° | 119.0° |
| C26 | C24 | H8 | 119.8° | 120.5° |
| O06 | C28 | H9 | 109.5° | 109.5° |
| O06 | C28 | H10 | 109.5° | 109.4° |
| O06 | C28 | H11 | 109.4° | 109.5° |
| C20 | N11 | O04 | 107.8° | 110.1° |
| N11 | C20 | C22 | 126.3° | 126.4° |
| N11 | C20 | N10 | 108.3° | 107.2° |
| N11 | O04 | C15 | 108.0° | 110.0° |
| C24 | C22 | C20 | 119.4° | 120.9° |
| C22 | C24 | H8 | 119.9° | 120.5° |
| C22 | C20 | N10 | 125.4° | 126.4° |
| C20 | N10 | C15 | 107.9° | 105.6° |
| O04 | C15 | N10 | 108.1° | 107.1° |
| O04 | C15 | C13 | 126.2° | 126.5° |
| N10 | C15 | C13 | 125.7° | 126.5° |
| C15 | C13 | C17 | 109.6° | 109.4° |
| C15 | C13 | N07 | 108.8° | 109.5° |
| C15 | C13 | H1 | 109.2° | 109.5° |
| C17 | C13 | N07 | 109.6° | 109.5° |
| C17 | C13 | H1 | 109.3° | 109.5° |
| C13 | C17 | H2 | 109.5° | 109.5° |
| C13 | C17 | H3 | 109.5° | 109.4° |
| C13 | C17 | H4 | 109.5° | 109.4° |
| C13 | N07 | C16 | 119.5° | 120.0° |
| N07 | C13 | H1 | 110.3° | 109.5° |
| C13 | N07 | H12 | 120.3° | 120.0° |
| C21 | N08 | C14 | 126.0° | 125.1° |
| C21 | N08 | N09 | 126.1° | 125.2° |
| N08 | C21 | H5 | 109.5° | 109.5° |
| N08 | C21 | H6 | 109.5° | 109.5° |
| N08 | C21 | H7 | 109.5° | 109.5° |
| N07 | C16 | O05 | 120.1° | 120.0° |
| N07 | C16 | C14 | 119.7° | 120.0° |
| C16 | N07 | H12 | 120.2° | 120.0° |
| O05 | C16 | C14 | 120.2° | 120.0° |
| C16 | C14 | N08 | 126.0° | 126.9° |
| C16 | C14 | C18 | 125.9° | 126.9° |
| C14 | N08 | N09 | 107.9° | 109.6° |
| N08 | C14 | C18 | 108.1° | 106.2° |
| N08 | N09 | C19 | 108.0° | 111.0° |
| C14 | C18 | C19 | 107.9° | 105.3° |
| C14 | C18 | H13 | 126.1° | 127.3° |
| N09 | C19 | C18 | 108.1° | 107.9° |
| N09 | C19 | C23 | 126.0° | 126.1° |
| C18 | C19 | C23 | 126.0° | 126.0° |
| C19 | C18 | H13 | 126.0° | 127.3° |
| C19 | C23 | F02 | 109.4° | 109.4° |
| C19 | C23 | F01 | 109.4° | 109.5° |
| C19 | C23 | F03 | 109.6° | 109.5° |
| F02 | C23 | F01 | 109.6° | 109.5° |
| F02 | C23 | F03 | 109.5° | 109.5° |
| F01 | C23 | F03 | 109.4° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.4° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.4° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C27 | C25 | H15 | 180.0° | 180.0° |
| N12 | C27 | C25 | C22 | 0.1° | 0.0° |
| C27 | N12 | C26 | O06 | 180.0° | 180.0° |
| C27 | N12 | C26 | C24 | 0.1° | 0.0° |
| N12 | C27 | C25 | H14 | 179.9° | 180.0° |
| C25 | C27 | N12 | C26 | 0.1° | 0.0° |
| C27 | C25 | C22 | H14 | 180.0° | 180.0° |
| C27 | C25 | C22 | C24 | 0.1° | 0.0° |
| C27 | C25 | C22 | C20 | 180.0° | 180.0° |
| N12 | C26 | O06 | C24 | 179.9° | 180.0° |
| N12 | C26 | O06 | C28 | 167.8° | 0.0° |
| N12 | C26 | C24 | C22 | 0.1° | 0.0° |
| N12 | C26 | C24 | H8 | 179.9° | 180.0° |
| C26 | N12 | C27 | H15 | 180.0° | 180.0° |
| C25 | C22 | C24 | C26 | 0.1° | 0.1° |
| C25 | C22 | C20 | N11 | 53.0° | 179.8° |
| C25 | C22 | C24 | C20 | 179.9° | 180.0° |
| C25 | C22 | C20 | N10 | 127.4° | 0.0° |
| C25 | C22 | C24 | H8 | 179.9° | 179.9° |
| C22 | C25 | C27 | H15 | 180.0° | 180.0° |
| O06 | C26 | C24 | C22 | 180.0° | 180.0° |
| O06 | C26 | C24 | H8 | 0.0° | 0.0° |
| C26 | O06 | C28 | H9 | 180.0° | 60.0° |
| C26 | O06 | C28 | H10 | 60.0° | 60.0° |
| C26 | O06 | C28 | H11 | 60.0° | 180.0° |
| C24 | C26 | O06 | C28 | 12.1° | 180.0° |
| C26 | C24 | C22 | H8 | 180.0° | 180.0° |
| C26 | C24 | C22 | C20 | 180.0° | 180.0° |
| O06 | C28 | H9 | H10 | 120.0° | 120.0° |
| O06 | C28 | H9 | H11 | 120.0° | 120.1° |
| O06 | C28 | H10 | H11 | 119.9° | 120.0° |
| N11 | C20 | C22 | C24 | 127.1° | 0.2° |
| N11 | C20 | C22 | N10 | 179.7° | 179.8° |
| C20 | N11 | O04 | C15 | 0.2° | 0.2° |
| N11 | C20 | N10 | C15 | 0.1° | 0.2° |
| O04 | N11 | C20 | C22 | 179.9° | 179.8° |
| O04 | N11 | C20 | N10 | 0.2° | 0.0° |
| N11 | O04 | C15 | N10 | 0.1° | 0.3° |
| N11 | O04 | C15 | C13 | 180.0° | 179.9° |
| C24 | C22 | C20 | N10 | 52.5° | 180.0° |
| C24 | C22 | C25 | H14 | 179.9° | 180.0° |
| C22 | C20 | N10 | C15 | 179.8° | 180.0° |
| C20 | C22 | C24 | H8 | 0.0° | 0.0° |
| C20 | C22 | C25 | H14 | 0.0° | 0.0° |
| C20 | N10 | C15 | O04 | 0.0° | 0.3° |
| C20 | N10 | C15 | C13 | 179.8° | 179.9° |
| O04 | C15 | N10 | C13 | 179.8° | 179.7° |
| O04 | C15 | C13 | C17 | 43.5° | 75.0° |
| O04 | C15 | C13 | N07 | 76.4° | 44.9° |
| O04 | C15 | C13 | H1 | 163.2° | 165.0° |
| N10 | C15 | C13 | C17 | 136.8° | 105.4° |
| N10 | C15 | C13 | N07 | 103.4° | 134.7° |
| N10 | C15 | C13 | H1 | 17.1° | 14.6° |
| C15 | C13 | C17 | N07 | 119.4° | 119.9° |
| C15 | C13 | C17 | H1 | 119.7° | 120.0° |
| C15 | C13 | N07 | H1 | 119.8° | 120.0° |
| C15 | C13 | N07 | C16 | 93.0° | 155.0° |
| C15 | C13 | C17 | H2 | 180.0° | 60.0° |
| C15 | C13 | C17 | H3 | 60.0° | 60.1° |
| C15 | C13 | C17 | H4 | 60.0° | 180.0° |
| C15 | C13 | N07 | H12 | 87.0° | 24.9° |
| C17 | C13 | N07 | H1 | 120.3° | 120.0° |
| C17 | C13 | N07 | C16 | 147.2° | 85.1° |
| C13 | C17 | H2 | H3 | 120.0° | 120.0° |
| C13 | C17 | H2 | H4 | 120.0° | 119.9° |
| C13 | C17 | H3 | H4 | 120.0° | 119.9° |
| C17 | C13 | N07 | H12 | 32.9° | 95.0° |
| C13 | N07 | C16 | H12 | 180.0° | 179.9° |
| C13 | N07 | C16 | O05 | 0.2° | 5.1° |
| C13 | N07 | C16 | C14 | 179.9° | 174.9° |
| N07 | C13 | C17 | H2 | 60.6° | 60.0° |
| N07 | C13 | C17 | H3 | 59.4° | 180.0° |
| N07 | C13 | C17 | H4 | 179.4° | 60.0° |
| C21 | N08 | C14 | C16 | 0.0° | 0.1° |
| C21 | N08 | C14 | N09 | 179.9° | 179.7° |
| C21 | N08 | C14 | C18 | 180.0° | 180.0° |
| C21 | N08 | N09 | C19 | 180.0° | 180.0° |
| N08 | C21 | H5 | H6 | 120.0° | 120.0° |
| N08 | C21 | H5 | H7 | 120.0° | 120.0° |
| N08 | C21 | H6 | H7 | 120.0° | 120.0° |
| N07 | C16 | O05 | C14 | 179.9° | 180.0° |
| N07 | C16 | C14 | N08 | 90.3° | 175.1° |
| N07 | C16 | C14 | C18 | 89.7° | 5.0° |
| C16 | N07 | C13 | H1 | 26.8° | 35.0° |
| O05 | C16 | C14 | N08 | 89.8° | 4.9° |
| O05 | C16 | C14 | C18 | 90.2° | 175.0° |
| O05 | C16 | N07 | H12 | 179.8° | 174.9° |
| C16 | C14 | N08 | C18 | 180.0° | 179.9° |
| C16 | C14 | N08 | N09 | 180.0° | 179.8° |
| C16 | C14 | C18 | C19 | 180.0° | 179.9° |
| C14 | C16 | N07 | H12 | 0.0° | 5.2° |
| C16 | C14 | C18 | H13 | 0.0° | 0.1° |
| C14 | N08 | N09 | C19 | 0.0° | 0.3° |
| N08 | C14 | C18 | C19 | 0.1° | 0.2° |
| C14 | N08 | C21 | H5 | 179.9° | 84.5° |
| C14 | N08 | C21 | H6 | 59.9° | 155.6° |
| C14 | N08 | C21 | H7 | 60.1° | 35.5° |
| N08 | C14 | C18 | H13 | 180.0° | 180.0° |
| N09 | N08 | C14 | C18 | 0.1° | 0.3° |
| N08 | N09 | C19 | C18 | 0.0° | 0.2° |
| N08 | N09 | C19 | C23 | 179.9° | 180.0° |
| N09 | N08 | C21 | H5 | 0.0° | 95.1° |
| N09 | N08 | C21 | H6 | 120.0° | 24.8° |
| N09 | N08 | C21 | H7 | 120.0° | 144.8° |
| C14 | C18 | C19 | N09 | 0.0° | 0.0° |
| C14 | C18 | C19 | H13 | 180.0° | 179.8° |
| C14 | C18 | C19 | C23 | 180.0° | 179.8° |
| N09 | C19 | C18 | C23 | 179.9° | 179.8° |
| N09 | C19 | C23 | F02 | 86.8° | 4.9° |
| N09 | C19 | C23 | F01 | 33.2° | 124.9° |
| N09 | C19 | C23 | F03 | 153.1° | 115.0° |
| N09 | C19 | C18 | H13 | 180.0° | 179.8° |
| C18 | C19 | C23 | F02 | 93.1° | 174.8° |
| C18 | C19 | C23 | F01 | 146.9° | 54.8° |
| C18 | C19 | C23 | F03 | 27.0° | 65.2° |
| C19 | C23 | F02 | F01 | 119.9° | 120.0° |
| C19 | C23 | F02 | F03 | 120.1° | 120.0° |
| C19 | C23 | F01 | F03 | 120.0° | 120.0° |
| C23 | C19 | C18 | H13 | 0.1° | 0.0° |
| F02 | C23 | F01 | F03 | 120.1° | 120.0° |
| H1 | C13 | C17 | H2 | 60.3° | 180.0° |
| H1 | C13 | C17 | H3 | 179.7° | 59.9° |
| H1 | C13 | C17 | H4 | 59.7° | 60.0° |
| H1 | C13 | N07 | H12 | 153.2° | 145.0° |
| H2 | C17 | H3 | H4 | 120.0° | 120.1° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H14 | C25 | C27 | H15 | 0.0° | 0.0° |
