6TT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C31 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.41Å | |
| N8 | C9 | sing | 1.39Å | 1.36Å | |
| N21 | C20 | sing | 1.40Å | 1.41Å | |
| N21 | C22 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | C22 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N26 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.35Å | Aromatic |
| N26 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| N10 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.42Å | |
| C13 | N14 | sing | 1.39Å | 1.36Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C27 | sing | 1.51Å | 1.54Å | |
| F29 | C27 | sing | 1.40Å | 1.34Å | |
| C27 | F30 | sing | 1.40Å | 1.34Å | |
| C27 | F28 | sing | 1.40Å | 1.34Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å | |
| C11 | H38 | sing | 1.08Å | 1.08Å | |
| C16 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.08Å | 1.08Å | |
| N21 | H44 | sing | 0.97Å | 1.00Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.08Å | 1.08Å | |
| N14 | H39 | sing | 0.97Å | 1.00Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| C4 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 118.4° | 117.0° |
| O2 | C1 | H33 | 109.5° | 109.4° |
| O2 | C1 | H34 | 109.5° | 109.5° |
| O2 | C1 | H32 | 109.5° | 109.4° |
| O2 | C3 | C4 | 117.2° | 120.4° |
| O2 | C3 | C31 | 123.7° | 120.4° |
| C3 | C4 | N5 | 122.8° | 120.8° |
| C4 | C3 | C31 | 119.2° | 119.2° |
| C3 | C4 | H35 | 118.6° | 119.6° |
| C4 | N5 | C6 | 118.3° | 121.9° |
| N5 | C4 | H35 | 118.6° | 119.6° |
| C3 | C31 | C7 | 118.5° | 118.3° |
| C3 | C31 | H48 | 120.7° | 120.9° |
| N5 | C6 | C7 | 122.8° | 120.8° |
| N5 | C6 | H36 | 118.6° | 119.6° |
| C31 | C7 | C6 | 118.4° | 119.0° |
| C31 | C7 | N8 | 121.8° | 120.5° |
| C7 | C31 | H48 | 120.8° | 120.8° |
| C6 | C7 | N8 | 119.7° | 120.5° |
| C7 | C6 | H36 | 118.6° | 119.6° |
| C7 | N8 | C9 | 130.7° | 120.0° |
| C7 | N8 | H37 | 114.6° | 120.0° |
| N8 | C9 | N26 | 117.4° | 119.2° |
| N8 | C9 | N10 | 116.9° | 119.2° |
| C9 | N8 | H37 | 114.7° | 120.0° |
| C20 | N21 | C22 | 129.8° | 120.0° |
| N21 | C20 | C19 | 119.3° | 120.1° |
| N21 | C20 | C15 | 120.9° | 120.1° |
| C20 | N21 | H44 | 115.1° | 120.0° |
| N21 | C22 | C24 | 115.8° | 120.0° |
| N21 | C22 | O23 | 123.3° | 120.0° |
| C22 | N21 | H44 | 115.1° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.2° |
| C18 | C19 | H43 | 119.7° | 120.0° |
| C19 | C18 | H42 | 119.9° | 119.9° |
| C19 | C20 | C15 | 119.8° | 119.8° |
| C20 | C19 | H43 | 119.7° | 120.0° |
| C25 | C24 | C22 | 113.1° | 109.5° |
| C25 | C24 | H45 | 108.6° | 109.5° |
| C25 | C24 | H49 | 108.6° | 109.5° |
| C24 | C25 | H47 | 109.5° | 109.4° |
| C24 | C25 | H46 | 109.5° | 109.5° |
| C24 | C25 | H1 | 109.4° | 109.5° |
| C24 | C22 | O23 | 120.9° | 120.0° |
| C22 | C24 | H45 | 108.5° | 109.4° |
| C22 | C24 | H49 | 108.5° | 109.5° |
| C18 | C17 | C16 | 120.4° | 120.2° |
| C17 | C18 | H42 | 119.9° | 119.9° |
| C18 | C17 | H41 | 119.8° | 119.9° |
| C20 | C15 | C16 | 118.4° | 119.8° |
| C20 | C15 | N14 | 120.8° | 120.1° |
| N26 | C9 | N10 | 125.6° | 121.6° |
| C9 | N26 | C13 | 118.2° | 120.7° |
| C9 | N10 | C11 | 116.1° | 121.0° |
| N26 | C13 | N14 | 118.1° | 120.5° |
| N26 | C13 | C12 | 119.7° | 119.0° |
| N10 | C11 | C12 | 123.0° | 119.3° |
| N10 | C11 | H38 | 118.5° | 120.3° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C17 | C16 | H40 | 119.6° | 120.0° |
| C16 | C17 | H41 | 119.8° | 119.8° |
| C16 | C15 | N14 | 120.8° | 120.1° |
| C15 | C16 | H40 | 119.6° | 120.0° |
| C15 | N14 | C13 | 128.7° | 120.0° |
| C15 | N14 | H39 | 115.6° | 120.0° |
| N14 | C13 | C12 | 122.2° | 120.5° |
| C13 | N14 | H39 | 115.7° | 120.0° |
| C13 | C12 | C11 | 117.4° | 118.5° |
| C13 | C12 | C27 | 124.9° | 120.7° |
| C11 | C12 | C27 | 117.8° | 120.7° |
| C12 | C11 | H38 | 118.5° | 120.4° |
| C12 | C27 | F29 | 113.2° | 109.4° |
| C12 | C27 | F30 | 111.9° | 109.4° |
| C12 | C27 | F28 | 111.8° | 109.5° |
| F29 | C27 | F30 | 106.3° | 109.5° |
| F29 | C27 | F28 | 106.1° | 109.5° |
| F30 | C27 | F28 | 107.0° | 109.5° |
| H33 | C1 | H34 | 109.4° | 109.5° |
| H33 | C1 | H32 | 109.5° | 109.5° |
| H34 | C1 | H32 | 109.5° | 109.5° |
| H45 | C24 | H49 | 109.4° | 109.4° |
| H47 | C25 | H46 | 109.4° | 109.5° |
| H47 | C25 | H1 | 109.5° | 109.5° |
| H46 | C25 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 168.2° | 0.4° |
| C1 | O2 | C3 | C31 | 11.8° | 180.0° |
| O2 | C1 | H33 | H34 | 120.0° | 120.0° |
| O2 | C1 | H33 | H32 | 120.0° | 119.9° |
| O2 | C1 | H34 | H32 | 120.0° | 120.0° |
| O2 | C3 | C4 | C31 | 180.0° | 179.6° |
| O2 | C3 | C4 | N5 | 179.9° | 179.7° |
| O2 | C3 | C31 | C7 | 180.0° | 179.7° |
| C3 | O2 | C1 | H33 | 180.0° | 180.0° |
| C3 | O2 | C1 | H34 | 60.0° | 60.0° |
| C3 | O2 | C1 | H32 | 60.0° | 60.1° |
| O2 | C3 | C31 | H48 | 0.0° | 0.4° |
| O2 | C3 | C4 | H35 | 0.1° | 0.4° |
| C3 | C4 | N5 | H35 | 180.0° | 179.9° |
| C3 | C4 | N5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C31 | C7 | 0.0° | 0.1° |
| C4 | C3 | C31 | H48 | 180.0° | 180.0° |
| N5 | C4 | C3 | C31 | 0.0° | 0.1° |
| C4 | N5 | C6 | C7 | 0.1° | 0.0° |
| C4 | N5 | C6 | H36 | 179.9° | 180.0° |
| C3 | C31 | C7 | H48 | 180.0° | 179.9° |
| C3 | C31 | C7 | C6 | 0.0° | 0.1° |
| C3 | C31 | C7 | N8 | 180.0° | 180.0° |
| C31 | C3 | C4 | H35 | 180.0° | 180.0° |
| N5 | C6 | C7 | C31 | 0.1° | 0.1° |
| N5 | C6 | C7 | H36 | 180.0° | 179.9° |
| N5 | C6 | C7 | N8 | 179.9° | 180.0° |
| C6 | N5 | C4 | H35 | 179.9° | 180.0° |
| C31 | C7 | C6 | N8 | 180.0° | 179.9° |
| C31 | C7 | N8 | C9 | 31.1° | 35.3° |
| C31 | C7 | C6 | H36 | 179.9° | 180.0° |
| C31 | C7 | N8 | H37 | 148.9° | 144.7° |
| C6 | C7 | N8 | C9 | 148.9° | 144.8° |
| C6 | C7 | C31 | H48 | 180.0° | 180.0° |
| C6 | C7 | N8 | H37 | 31.1° | 35.3° |
| C7 | N8 | C9 | H37 | 180.0° | 180.0° |
| C7 | N8 | C9 | N26 | 3.6° | 176.4° |
| C7 | N8 | C9 | N10 | 176.3° | 3.9° |
| N8 | C7 | C6 | H36 | 0.1° | 0.1° |
| N8 | C7 | C31 | H48 | 0.0° | 0.1° |
| N8 | C9 | N26 | N10 | 179.9° | 179.7° |
| N8 | C9 | N26 | C13 | 180.0° | 180.0° |
| N8 | C9 | N10 | C11 | 180.0° | 179.8° |
| C20 | N21 | C22 | H44 | 180.0° | 180.0° |
| N21 | C20 | C19 | C18 | 180.0° | 179.5° |
| N21 | C20 | C19 | C15 | 180.0° | 180.0° |
| C20 | N21 | C22 | C24 | 169.0° | 176.3° |
| C20 | N21 | C22 | O23 | 11.3° | 3.7° |
| N21 | C20 | C15 | C16 | 180.0° | 180.0° |
| N21 | C20 | C15 | N14 | 0.1° | 0.3° |
| N21 | C20 | C19 | H43 | 0.0° | 0.2° |
| C22 | N21 | C20 | C19 | 128.1° | 34.1° |
| N21 | C22 | C24 | C25 | 137.7° | 180.0° |
| N21 | C22 | C24 | O23 | 179.8° | 180.0° |
| C22 | N21 | C20 | C15 | 51.9° | 145.9° |
| N21 | C22 | C24 | H45 | 17.1° | 60.0° |
| N21 | C22 | C24 | H49 | 101.7° | 59.9° |
| C18 | C19 | C20 | H43 | 180.0° | 179.2° |
| C19 | C18 | C17 | H42 | 180.0° | 179.2° |
| C18 | C19 | C20 | C15 | 0.0° | 0.5° |
| C19 | C18 | C17 | C16 | 0.0° | 0.5° |
| C19 | C18 | C17 | H41 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.8° |
| C19 | C20 | C15 | C16 | 0.0° | 0.0° |
| C19 | C20 | C15 | N14 | 179.9° | 179.7° |
| C19 | C20 | N21 | H44 | 51.9° | 145.8° |
| C20 | C19 | C18 | H42 | 180.0° | 180.0° |
| C25 | C24 | C22 | H45 | 120.6° | 120.0° |
| C25 | C24 | C22 | H49 | 120.6° | 120.1° |
| C25 | C24 | C22 | O23 | 42.1° | 0.0° |
| C25 | C24 | H45 | H49 | 118.3° | 120.0° |
| C24 | C25 | H47 | H46 | 120.0° | 120.0° |
| C24 | C25 | H47 | H1 | 120.0° | 120.0° |
| C24 | C25 | H46 | H1 | 120.0° | 120.0° |
| C22 | C24 | H45 | H49 | 118.3° | 120.0° |
| C22 | C24 | C25 | H47 | 180.0° | 60.0° |
| C22 | C24 | C25 | H46 | 60.0° | 59.9° |
| C22 | C24 | C25 | H1 | 60.0° | 180.0° |
| C24 | C22 | N21 | H44 | 11.0° | 3.7° |
| C18 | C17 | C16 | H41 | 180.0° | 179.4° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H40 | 179.9° | 180.0° |
| C17 | C18 | C19 | H43 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C20 | C15 | C16 | N14 | 180.0° | 179.7° |
| C20 | C15 | N14 | C13 | 125.7° | 147.5° |
| C20 | C15 | C16 | H40 | 179.9° | 179.8° |
| C15 | C20 | C19 | H43 | 180.0° | 179.7° |
| C15 | C20 | N21 | H44 | 128.1° | 34.2° |
| C20 | C15 | N14 | H39 | 54.3° | 32.6° |
| N26 | C9 | N10 | C11 | 0.0° | 0.5° |
| C9 | N26 | C13 | N14 | 180.0° | 180.0° |
| C9 | N26 | C13 | C12 | 0.0° | 0.0° |
| N26 | C9 | N8 | H37 | 176.4° | 3.7° |
| N10 | C9 | N26 | C13 | 0.1° | 0.3° |
| C9 | N10 | C11 | C12 | 0.0° | 0.5° |
| C9 | N10 | C11 | H38 | 180.0° | 179.7° |
| N10 | C9 | N8 | H37 | 3.7° | 176.0° |
| N26 | C13 | N14 | C15 | 4.4° | 6.3° |
| N26 | C13 | N14 | C12 | 180.0° | 179.9° |
| N26 | C13 | C12 | C11 | 0.0° | 0.0° |
| N26 | C13 | C12 | C27 | 180.0° | 180.0° |
| N26 | C13 | N14 | H39 | 175.6° | 173.8° |
| O23 | C22 | C24 | H45 | 162.7° | 120.0° |
| O23 | C22 | C24 | H49 | 78.5° | 120.1° |
| O23 | C22 | N21 | H44 | 168.7° | 176.3° |
| N10 | C11 | C12 | C13 | 0.0° | 0.2° |
| N10 | C11 | C12 | H38 | 180.0° | 179.8° |
| N10 | C11 | C12 | C27 | 179.9° | 179.8° |
| C17 | C16 | C15 | H40 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 179.9° | 180.0° |
| C16 | C17 | C18 | H42 | 180.0° | 179.7° |
| C16 | C15 | N14 | C13 | 54.4° | 32.8° |
| C15 | C16 | C17 | H41 | 179.9° | 179.4° |
| C16 | C15 | N14 | H39 | 125.6° | 147.2° |
| C15 | N14 | C13 | H39 | 180.0° | 179.9° |
| C15 | N14 | C13 | C12 | 175.6° | 173.8° |
| N14 | C15 | C16 | H40 | 0.1° | 0.0° |
| N14 | C13 | C12 | C11 | 180.0° | 179.9° |
| N14 | C13 | C12 | C27 | 0.0° | 0.1° |
| C13 | C12 | C11 | C27 | 179.9° | 180.0° |
| C13 | C12 | C27 | F29 | 51.4° | 60.0° |
| C13 | C12 | C27 | F30 | 171.6° | 180.0° |
| C13 | C12 | C27 | F28 | 68.3° | 60.0° |
| C13 | C12 | C11 | H38 | 180.0° | 180.0° |
| C12 | C13 | N14 | H39 | 4.4° | 6.1° |
| C11 | C12 | C27 | F29 | 128.6° | 120.0° |
| C11 | C12 | C27 | F30 | 8.4° | 0.0° |
| C11 | C12 | C27 | F28 | 111.6° | 120.0° |
| C12 | C27 | F29 | F30 | 123.3° | 120.0° |
| C12 | C27 | F29 | F28 | 123.0° | 120.0° |
| C12 | C27 | F30 | F28 | 122.8° | 120.0° |
| C27 | C12 | C11 | H38 | 0.1° | 0.0° |
| F29 | C27 | F30 | F28 | 113.1° | 120.0° |
| H33 | C1 | H34 | H32 | 120.0° | 120.0° |
| H40 | C16 | C17 | H41 | 0.1° | 0.5° |
| H43 | C19 | C18 | H42 | 0.0° | 0.8° |
| H45 | C24 | C25 | H47 | 59.4° | 180.0° |
| H45 | C24 | C25 | H46 | 60.5° | 60.0° |
| H45 | C24 | C25 | H1 | 179.4° | 60.0° |
| H49 | C24 | C25 | H47 | 59.5° | 60.0° |
| H49 | C24 | C25 | H46 | 179.4° | 180.0° |
| H49 | C24 | C25 | H1 | 60.5° | 59.9° |
| H47 | C25 | H46 | H1 | 120.0° | 120.1° |
| H42 | C18 | C17 | H41 | 0.1° | 0.8° |
