U6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C9 | N10 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.53Å | 1.54Å | |
| C13 | N10 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | sing | 1.41Å | 1.48Å | Aromatic |
| C6 | N12 | sing | 1.38Å | 1.35Å | |
| N10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | N21 | sing | 1.35Å | 1.33Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C11 | N7 | doub | 1.30Å | 1.35Å | Aromatic |
| N21 | C22 | sing | 1.40Å | 1.35Å | |
| C27 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | S1 | sing | 1.76Å | 1.63Å | |
| O28 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C29 | sing | 1.81Å | 1.72Å | |
| F31 | C29 | sing | 1.40Å | 1.34Å | |
| C29 | F32 | sing | 1.40Å | 1.34Å | |
| C29 | F30 | sing | 1.40Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | N3 | 121.2° | 122.4° |
| C4 | N5 | C9 | 123.5° | 120.7° |
| N5 | C4 | H1 | 119.4° | 118.8° |
| C4 | N3 | C6 | 119.8° | 121.2° |
| N3 | C4 | H1 | 119.4° | 118.7° |
| N5 | C9 | N10 | 133.9° | 135.0° |
| N5 | C9 | C8 | 118.8° | 119.1° |
| N3 | C6 | C8 | 119.2° | 118.5° |
| N3 | C6 | N12 | 122.2° | 120.8° |
| C16 | C17 | C18 | 113.7° | 109.5° |
| C17 | C16 | C15 | 110.3° | 109.4° |
| C17 | C16 | C19 | 107.7° | 109.5° |
| C17 | C16 | H11 | 108.7° | 109.5° |
| C16 | C17 | H14 | 108.4° | 109.5° |
| C16 | C17 | H15 | 108.4° | 109.5° |
| C17 | C18 | C13 | 110.3° | 109.5° |
| C18 | C17 | H14 | 108.4° | 109.4° |
| C18 | C17 | H15 | 108.4° | 109.5° |
| C17 | C18 | H16 | 109.3° | 109.4° |
| C17 | C18 | H17 | 109.3° | 109.5° |
| N10 | C9 | C8 | 107.3° | 105.9° |
| C9 | N10 | C13 | 125.6° | 126.2° |
| C9 | N10 | C11 | 108.4° | 107.5° |
| C9 | C8 | C6 | 117.5° | 118.1° |
| C9 | C8 | N7 | 108.2° | 107.2° |
| C18 | C13 | N10 | 109.2° | 109.4° |
| C18 | C13 | C14 | 108.7° | 109.5° |
| C18 | C13 | H3 | 109.4° | 109.5° |
| C13 | C18 | H16 | 109.3° | 109.5° |
| C13 | C18 | H17 | 109.3° | 109.5° |
| N10 | C13 | C14 | 109.9° | 109.5° |
| C13 | N10 | C11 | 126.0° | 126.3° |
| N10 | C13 | H3 | 110.2° | 109.5° |
| C13 | C14 | C15 | 112.2° | 109.5° |
| C14 | C13 | H3 | 109.5° | 109.5° |
| C13 | C14 | H4 | 108.8° | 109.5° |
| C13 | C14 | H5 | 108.8° | 109.5° |
| C16 | C15 | C14 | 116.0° | 109.4° |
| C15 | C16 | C19 | 112.5° | 109.5° |
| C15 | C16 | H11 | 108.5° | 109.5° |
| C16 | C15 | H12 | 107.8° | 109.5° |
| C16 | C15 | H13 | 107.8° | 109.4° |
| C15 | C14 | H4 | 108.8° | 109.4° |
| C15 | C14 | H5 | 108.8° | 109.5° |
| C14 | C15 | H12 | 107.8° | 109.5° |
| C14 | C15 | H13 | 107.8° | 109.5° |
| C16 | C19 | N21 | 115.0° | 120.0° |
| C16 | C19 | O20 | 121.7° | 120.0° |
| C19 | C16 | H11 | 109.0° | 109.5° |
| C8 | C6 | N12 | 118.6° | 120.8° |
| C6 | C8 | N7 | 134.3° | 134.7° |
| C6 | N12 | H18 | 109.5° | 120.0° |
| C6 | N12 | H19 | 109.5° | 120.0° |
| N10 | C11 | N7 | 109.1° | 110.0° |
| N10 | C11 | H2 | 125.4° | 125.0° |
| C8 | N7 | C11 | 107.0° | 109.4° |
| N21 | C19 | O20 | 123.2° | 120.0° |
| C19 | N21 | C22 | 125.3° | 120.0° |
| C19 | N21 | H10 | 117.3° | 120.0° |
| N7 | C11 | H2 | 125.5° | 125.0° |
| N21 | C22 | C27 | 120.1° | 120.1° |
| N21 | C22 | C23 | 120.2° | 120.1° |
| C22 | N21 | H10 | 117.4° | 120.0° |
| C22 | C27 | C26 | 120.2° | 119.9° |
| C27 | C22 | C23 | 119.6° | 119.9° |
| C22 | C27 | H9 | 119.9° | 120.1° |
| C27 | C26 | C25 | 120.1° | 120.1° |
| C27 | C26 | H8 | 120.0° | 119.9° |
| C26 | C27 | H9 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C22 | C23 | H7 | 119.9° | 120.0° |
| C26 | C25 | C24 | 118.8° | 120.2° |
| C26 | C25 | S1 | 122.5° | 119.9° |
| C25 | C26 | H8 | 120.0° | 120.0° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C23 | C24 | H6 | 119.5° | 120.0° |
| C24 | C23 | H7 | 119.9° | 120.0° |
| C24 | C25 | S1 | 118.7° | 119.9° |
| C25 | C24 | H6 | 119.5° | 120.0° |
| C25 | S1 | O28 | 110.5° | 104.3° |
| C25 | S1 | O2 | 109.8° | 104.3° |
| C25 | S1 | C29 | 108.2° | 104.5° |
| O28 | S1 | O2 | 106.1° | 121.0° |
| O28 | S1 | C29 | 109.4° | 110.5° |
| O2 | S1 | C29 | 112.9° | 110.6° |
| S1 | C29 | F31 | 110.6° | 109.5° |
| S1 | C29 | F32 | 114.6° | 109.5° |
| S1 | C29 | F30 | 109.6° | 109.4° |
| F31 | C29 | F32 | 105.7° | 109.5° |
| F31 | C29 | F30 | 111.0° | 109.4° |
| F32 | C29 | F30 | 105.2° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.4° |
| H16 | C18 | H17 | 109.4° | 109.4° |
| H18 | N12 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | N3 | H1 | 180.0° | 179.7° |
| N5 | C4 | N3 | C6 | 0.6° | 0.0° |
| C4 | N5 | C9 | N10 | 180.0° | 180.0° |
| C4 | N5 | C9 | C8 | 1.3° | 0.0° |
| N3 | C4 | N5 | C9 | 0.3° | 0.0° |
| C4 | N3 | C6 | C8 | 0.7° | 0.0° |
| C4 | N3 | C6 | N12 | 179.9° | 179.9° |
| N5 | C9 | N10 | C8 | 178.7° | 180.0° |
| N5 | C9 | N10 | C13 | 0.2° | 0.1° |
| N5 | C9 | C8 | C6 | 2.5° | 0.0° |
| N5 | C9 | N10 | C11 | 179.0° | 180.0° |
| N5 | C9 | C8 | N7 | 179.5° | 180.0° |
| C9 | N5 | C4 | H1 | 179.7° | 179.7° |
| N3 | C6 | C8 | C9 | 2.3° | 0.0° |
| N3 | C6 | C8 | N12 | 179.2° | 180.0° |
| N3 | C6 | C8 | N7 | 179.6° | 180.0° |
| C6 | N3 | C4 | H1 | 179.4° | 179.7° |
| N3 | C6 | N12 | H18 | 0.0° | 180.0° |
| N3 | C6 | N12 | H19 | 120.0° | 0.1° |
| C16 | C17 | C18 | H14 | 120.7° | 120.0° |
| C16 | C17 | C18 | H15 | 120.6° | 120.1° |
| C16 | C17 | C18 | C13 | 59.2° | 60.0° |
| C17 | C16 | C15 | C19 | 120.3° | 120.0° |
| C17 | C16 | C15 | H11 | 118.9° | 120.0° |
| C17 | C16 | C15 | C14 | 44.3° | 60.0° |
| C17 | C16 | C19 | H11 | 117.8° | 120.0° |
| C17 | C16 | C19 | N21 | 62.7° | 60.0° |
| C17 | C16 | C19 | O20 | 117.7° | 120.0° |
| C17 | C16 | C15 | H12 | 76.6° | 60.0° |
| C17 | C16 | C15 | H13 | 165.3° | 180.0° |
| C16 | C17 | H14 | H15 | 118.1° | 120.0° |
| C16 | C17 | C18 | H16 | 60.9° | 60.0° |
| C16 | C17 | C18 | H17 | 179.4° | 179.9° |
| C17 | C18 | C13 | H16 | 120.2° | 119.9° |
| C17 | C18 | C13 | H17 | 120.1° | 120.1° |
| C17 | C18 | C13 | N10 | 179.6° | 60.0° |
| C17 | C18 | C13 | C14 | 60.5° | 60.0° |
| C18 | C17 | C16 | C15 | 49.1° | 60.0° |
| C18 | C17 | C16 | C19 | 74.0° | 180.0° |
| C17 | C18 | C13 | H3 | 59.0° | 180.0° |
| C18 | C17 | C16 | H11 | 168.0° | 60.0° |
| C18 | C17 | H14 | H15 | 118.1° | 120.0° |
| C17 | C18 | H16 | H17 | 119.6° | 120.0° |
| C9 | N10 | C13 | C18 | 80.4° | 120.0° |
| C9 | N10 | C13 | C11 | 178.6° | 180.0° |
| C9 | N10 | C13 | C14 | 160.5° | 120.0° |
| N10 | C9 | C8 | C6 | 178.5° | 180.0° |
| N10 | C9 | C8 | N7 | 0.6° | 0.0° |
| C9 | N10 | C11 | N7 | 0.1° | 0.0° |
| C9 | N10 | C11 | H2 | 180.0° | 179.9° |
| C9 | N10 | C13 | H3 | 39.8° | 0.0° |
| C8 | C9 | N10 | C13 | 178.5° | 180.0° |
| C9 | C8 | C6 | N7 | 177.3° | 180.0° |
| C9 | C8 | C6 | N12 | 178.5° | 180.0° |
| C8 | C9 | N10 | C11 | 0.3° | 0.0° |
| C9 | C8 | N7 | C11 | 0.6° | 0.0° |
| C18 | C13 | N10 | C14 | 119.1° | 120.0° |
| C18 | C13 | N10 | H3 | 120.2° | 120.0° |
| C18 | C13 | C14 | H3 | 119.5° | 120.0° |
| C18 | C13 | C14 | C15 | 55.5° | 60.0° |
| C18 | C13 | N10 | C11 | 101.0° | 60.0° |
| C18 | C13 | C14 | H4 | 64.9° | 180.0° |
| C18 | C13 | C14 | H5 | 175.9° | 60.0° |
| C13 | C18 | C17 | H14 | 179.9° | 60.0° |
| C13 | C18 | C17 | H15 | 61.4° | 180.0° |
| C13 | C18 | H16 | H17 | 119.6° | 120.1° |
| N10 | C13 | C14 | H3 | 121.1° | 120.0° |
| N10 | C13 | C14 | C15 | 174.9° | 60.0° |
| C13 | N10 | C11 | N7 | 178.9° | 180.0° |
| C13 | N10 | C11 | H2 | 1.1° | 0.0° |
| N10 | C13 | C14 | H4 | 54.5° | 60.0° |
| N10 | C13 | C14 | H5 | 64.7° | 180.0° |
| N10 | C13 | C18 | H16 | 60.2° | 180.0° |
| N10 | C13 | C18 | H17 | 59.5° | 60.0° |
| C13 | C14 | C15 | C16 | 49.1° | 60.0° |
| C13 | C14 | C15 | H4 | 120.4° | 120.0° |
| C13 | C14 | C15 | H5 | 120.4° | 120.0° |
| C14 | C13 | N10 | C11 | 18.1° | 60.0° |
| C13 | C14 | H4 | H5 | 118.8° | 120.0° |
| C13 | C14 | C15 | H12 | 71.8° | 60.0° |
| C13 | C14 | C15 | H13 | 170.1° | 180.0° |
| C14 | C13 | C18 | H16 | 59.7° | 60.0° |
| C14 | C13 | C18 | H17 | 179.4° | 180.0° |
| C16 | C15 | C14 | H12 | 121.0° | 120.0° |
| C16 | C15 | C14 | H13 | 121.0° | 119.9° |
| C15 | C16 | C19 | H11 | 120.4° | 120.0° |
| C15 | C16 | C19 | N21 | 175.5° | 179.9° |
| C15 | C16 | C19 | O20 | 4.1° | 0.0° |
| C16 | C15 | C14 | H4 | 71.3° | 180.0° |
| C16 | C15 | C14 | H5 | 169.5° | 60.0° |
| C16 | C15 | H12 | H13 | 117.0° | 120.0° |
| C15 | C16 | C17 | H14 | 169.8° | 60.0° |
| C15 | C16 | C17 | H15 | 71.5° | 179.9° |
| C14 | C15 | C16 | C19 | 76.0° | 180.0° |
| C15 | C14 | C13 | H3 | 64.0° | 180.0° |
| C15 | C14 | H4 | H5 | 118.7° | 120.0° |
| C14 | C15 | C16 | H11 | 163.3° | 60.0° |
| C14 | C15 | H12 | H13 | 117.0° | 120.0° |
| C16 | C19 | N21 | O20 | 179.6° | 180.0° |
| C16 | C19 | N21 | C22 | 177.6° | 175.3° |
| C16 | C19 | N21 | H10 | 2.4° | 4.6° |
| C19 | C16 | C15 | H12 | 163.1° | 60.0° |
| C19 | C16 | C15 | H13 | 45.0° | 60.0° |
| C19 | C16 | C17 | H14 | 46.6° | 60.0° |
| C19 | C16 | C17 | H15 | 165.3° | 60.0° |
| C6 | C8 | N7 | C11 | 178.1° | 180.0° |
| C8 | C6 | N12 | H18 | 179.2° | 0.1° |
| C8 | C6 | N12 | H19 | 59.2° | 180.0° |
| N12 | C6 | C8 | N7 | 1.2° | 0.0° |
| C6 | N12 | H18 | H19 | 120.0° | 179.9° |
| N10 | C11 | N7 | C8 | 0.4° | 0.0° |
| N10 | C11 | N7 | H2 | 180.0° | 179.9° |
| C11 | N10 | C13 | H3 | 138.8° | 180.0° |
| C8 | N7 | C11 | H2 | 179.6° | 179.9° |
| C19 | N21 | C22 | H10 | 180.0° | 179.9° |
| C19 | N21 | C22 | C27 | 174.1° | 144.9° |
| C19 | N21 | C22 | C23 | 8.6° | 36.0° |
| N21 | C19 | C16 | H11 | 55.1° | 60.0° |
| O20 | C19 | N21 | C22 | 2.8° | 4.7° |
| O20 | C19 | N21 | H10 | 177.2° | 175.4° |
| O20 | C19 | C16 | H11 | 124.6° | 120.0° |
| N21 | C22 | C27 | C23 | 177.2° | 179.1° |
| N21 | C22 | C27 | C26 | 178.5° | 180.0° |
| N21 | C22 | C23 | C24 | 178.3° | 179.7° |
| N21 | C22 | C23 | H7 | 1.8° | 0.3° |
| N21 | C22 | C27 | H9 | 1.5° | 0.9° |
| C22 | C27 | C26 | H9 | 180.0° | 179.1° |
| C22 | C27 | C26 | C25 | 0.7° | 0.6° |
| C27 | C22 | C23 | C24 | 1.0° | 0.5° |
| C27 | C22 | C23 | H7 | 179.0° | 179.4° |
| C22 | C27 | C26 | H8 | 179.3° | 179.4° |
| C27 | C22 | N21 | H10 | 5.9° | 35.0° |
| C26 | C27 | C22 | C23 | 1.3° | 0.9° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | S1 | 179.4° | 179.8° |
| C22 | C23 | C24 | H7 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H6 | 179.8° | 180.0° |
| C23 | C22 | C27 | H9 | 178.7° | 179.9° |
| C23 | C22 | N21 | H10 | 171.3° | 144.1° |
| C26 | C25 | C24 | C23 | 0.4° | 0.4° |
| C26 | C25 | C24 | S1 | 179.6° | 179.8° |
| C26 | C25 | S1 | O28 | 1.0° | 25.8° |
| C26 | C25 | S1 | O2 | 117.7° | 153.7° |
| C26 | C25 | S1 | C29 | 118.8° | 90.2° |
| C26 | C25 | C24 | H6 | 179.6° | 179.7° |
| C25 | C26 | C27 | H9 | 179.3° | 179.7° |
| C23 | C24 | C25 | H6 | 180.0° | 179.9° |
| C23 | C24 | C25 | S1 | 179.2° | 179.9° |
| C24 | C25 | S1 | O28 | 179.4° | 153.9° |
| C24 | C25 | S1 | O2 | 62.8° | 26.1° |
| C24 | C25 | S1 | C29 | 60.8° | 90.0° |
| C25 | C24 | C23 | H7 | 179.8° | 180.0° |
| C24 | C25 | C26 | H8 | 179.9° | 180.0° |
| C25 | S1 | O28 | O2 | 118.9° | 116.8° |
| C25 | S1 | O28 | C29 | 119.0° | 111.8° |
| C25 | S1 | O2 | C29 | 120.8° | 111.8° |
| C25 | S1 | C29 | F31 | 67.5° | 180.0° |
| C25 | S1 | C29 | F32 | 51.9° | 60.0° |
| C25 | S1 | C29 | F30 | 169.9° | 60.0° |
| S1 | C25 | C24 | H6 | 0.8° | 0.0° |
| S1 | C25 | C26 | H8 | 0.6° | 0.3° |
| O28 | S1 | O2 | C29 | 119.8° | 131.5° |
| O28 | S1 | C29 | F31 | 53.0° | 68.4° |
| O28 | S1 | C29 | F32 | 172.4° | 51.7° |
| O28 | S1 | C29 | F30 | 69.7° | 171.6° |
| O2 | S1 | C29 | F31 | 170.9° | 68.3° |
| O2 | S1 | C29 | F32 | 69.8° | 171.6° |
| O2 | S1 | C29 | F30 | 48.2° | 51.6° |
| S1 | C29 | F31 | F32 | 124.6° | 120.0° |
| S1 | C29 | F31 | F30 | 121.8° | 120.0° |
| S1 | C29 | F32 | F30 | 120.4° | 120.0° |
| F31 | C29 | F32 | F30 | 117.5° | 120.0° |
| H3 | C13 | C14 | H4 | 175.6° | 60.0° |
| H3 | C13 | C14 | H5 | 56.4° | 60.0° |
| H3 | C13 | C18 | H16 | 179.1° | 60.0° |
| H3 | C13 | C18 | H17 | 61.2° | 60.0° |
| H4 | C14 | C15 | H12 | 167.8° | 60.0° |
| H4 | C14 | C15 | H13 | 49.7° | 60.0° |
| H5 | C14 | C15 | H12 | 48.6° | 180.0° |
| H5 | C14 | C15 | H13 | 69.5° | 60.0° |
| H6 | C24 | C23 | H7 | 0.2° | 0.1° |
| H8 | C26 | C27 | H9 | 0.7° | 0.3° |
| H11 | C16 | C15 | H12 | 42.3° | 180.0° |
| H11 | C16 | C15 | H13 | 75.8° | 60.0° |
| H11 | C16 | C17 | H14 | 71.4° | 180.0° |
| H11 | C16 | C17 | H15 | 47.3° | 60.0° |
| H14 | C17 | C18 | H16 | 59.7° | NaN° |
| H14 | C17 | C18 | H17 | 60.0° | 60.0° |
| H15 | C17 | C18 | H16 | 178.4° | 60.1° |
| H15 | C17 | C18 | H17 | 58.7° | 59.9° |
