5T1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | N6 | sing | 1.47Å | 1.48Å | |
| N5 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.25Å | Aromatic |
| C10 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| N6 | C12 | sing | 1.36Å | 1.42Å | |
| N6 | C16 | sing | 1.35Å | 1.38Å | |
| O1 | C16 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | doub | 1.34Å | 1.39Å | |
| C16 | C15 | sing | 1.47Å | 1.40Å | |
| N4 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.38Å | |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.49Å | 1.39Å | |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C8 | doub | 1.36Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.36Å | |
| N2 | N3 | sing | 1.40Å | 1.24Å | Aromatic |
| O2 | C21 | sing | 1.43Å | 1.44Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O3 | sing | 1.43Å | 1.45Å | |
| O3 | C23 | sing | 1.43Å | 1.45Å | |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C11 | C10 | 109.8° | 109.5° |
| C17 | C11 | N6 | 110.6° | 109.4° |
| C17 | C11 | H12 | 110.0° | 109.5° |
| C11 | C17 | H13 | 109.5° | 109.4° |
| C11 | C17 | H14 | 109.5° | 109.4° |
| C11 | C17 | H15 | 109.5° | 109.5° |
| C10 | C11 | N6 | 105.4° | 109.5° |
| C11 | C10 | N5 | 127.8° | 126.3° |
| C11 | C10 | N1 | 123.6° | 126.3° |
| C10 | C11 | H12 | 110.2° | 109.5° |
| C11 | N6 | C12 | 118.6° | 118.9° |
| C11 | N6 | C16 | 121.7° | 118.9° |
| N6 | C11 | H12 | 110.8° | 109.4° |
| C10 | N5 | N4 | 109.3° | 110.3° |
| N5 | C10 | N1 | 108.6° | 107.5° |
| N5 | N4 | C4 | 110.8° | 109.4° |
| C10 | N1 | C4 | 103.8° | 105.9° |
| C10 | N1 | C5 | 133.9° | 133.5° |
| C12 | N6 | C16 | 119.8° | 122.2° |
| N6 | C12 | C13 | 120.6° | 122.5° |
| N6 | C12 | H11 | 119.7° | 118.8° |
| N6 | C16 | O1 | 119.8° | 120.5° |
| N6 | C16 | C15 | 119.2° | 119.2° |
| O1 | C16 | C15 | 121.0° | 120.4° |
| C12 | C13 | C14 | 119.6° | 119.6° |
| C12 | C13 | H10 | 120.2° | 120.2° |
| C13 | C12 | H11 | 119.7° | 118.8° |
| C16 | C15 | C14 | 120.8° | 118.6° |
| C16 | C15 | C20 | 120.7° | 122.1° |
| N4 | C4 | N1 | 107.4° | 106.9° |
| N4 | C4 | C3 | 133.8° | 133.3° |
| C4 | N1 | C5 | 122.3° | 120.6° |
| N1 | C4 | C3 | 118.8° | 119.9° |
| N1 | C5 | C1 | 119.2° | 120.5° |
| N1 | C5 | H16 | 120.4° | 119.8° |
| C13 | C14 | C15 | 120.0° | 118.0° |
| C13 | C14 | N7 | 119.1° | 121.8° |
| C14 | C13 | H10 | 120.2° | 120.2° |
| C4 | C3 | F1 | 118.2° | 120.3° |
| C4 | C3 | C2 | 120.1° | 119.4° |
| C5 | C1 | C6 | 118.5° | 120.0° |
| C5 | C1 | C2 | 118.9° | 120.1° |
| C1 | C5 | H16 | 120.4° | 119.8° |
| C14 | C15 | C20 | 118.5° | 119.3° |
| C15 | C14 | N7 | 120.9° | 120.2° |
| C15 | C20 | C19 | 119.1° | 117.9° |
| C15 | C20 | H8 | 120.5° | 121.1° |
| C14 | N7 | C18 | 121.3° | 121.4° |
| C20 | C19 | C18 | 119.6° | 119.6° |
| C20 | C19 | O2 | 119.1° | 120.2° |
| C19 | C20 | H8 | 120.4° | 121.0° |
| F1 | C3 | C2 | 121.7° | 120.3° |
| C3 | C2 | C1 | 120.7° | 119.6° |
| C3 | C2 | H17 | 119.6° | 120.2° |
| C6 | C1 | C2 | 122.6° | 119.9° |
| C1 | C6 | C7 | 125.9° | 126.2° |
| C1 | C6 | C8 | 127.5° | 126.2° |
| C1 | C2 | H17 | 119.7° | 120.2° |
| C6 | C7 | N2 | 108.2° | 108.1° |
| C7 | C6 | C8 | 106.5° | 107.6° |
| C6 | C7 | H19 | 125.9° | 126.0° |
| C7 | N2 | N3 | 107.5° | 108.5° |
| N2 | C7 | H19 | 125.9° | 126.0° |
| N7 | C18 | C19 | 120.5° | 121.6° |
| N7 | C18 | H9 | 119.8° | 119.2° |
| C6 | C8 | N3 | 105.7° | 107.6° |
| C6 | C8 | H18 | 127.1° | 126.3° |
| C18 | C19 | O2 | 121.2° | 120.2° |
| C19 | C18 | H9 | 119.7° | 119.2° |
| C19 | O2 | C21 | 114.5° | 117.0° |
| N2 | N3 | C8 | 112.1° | 108.2° |
| N2 | N3 | C9 | 123.3° | 125.9° |
| O2 | C21 | C22 | 107.6° | 109.4° |
| O2 | C21 | H6 | 109.9° | 109.5° |
| O2 | C21 | H7 | 109.9° | 109.5° |
| C8 | N3 | C9 | 124.6° | 125.9° |
| N3 | C8 | H18 | 127.2° | 126.2° |
| N3 | C9 | H20 | 109.5° | 109.4° |
| N3 | C9 | H21 | 109.5° | 109.5° |
| N3 | C9 | H22 | 109.5° | 109.4° |
| C21 | C22 | O3 | 108.9° | 109.5° |
| C21 | C22 | H4 | 109.6° | 109.5° |
| C21 | C22 | H5 | 109.6° | 109.5° |
| C22 | C21 | H6 | 109.9° | 109.5° |
| C22 | C21 | H7 | 109.9° | 109.5° |
| C22 | O3 | C23 | 110.2° | 114.0° |
| O3 | C22 | H4 | 109.6° | 109.5° |
| O3 | C22 | H5 | 109.6° | 109.5° |
| O3 | C23 | H1 | 109.5° | 109.4° |
| O3 | C23 | H2 | 109.5° | 109.5° |
| O3 | C23 | H3 | 109.5° | 109.5° |
| H1 | C23 | H2 | 109.5° | 109.5° |
| H1 | C23 | H3 | 109.5° | 109.5° |
| H2 | C23 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.5° |
| H20 | C9 | H22 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C11 | C10 | N6 | 119.1° | 120.0° |
| C17 | C11 | C10 | H12 | 121.3° | 120.1° |
| C17 | C11 | N6 | H12 | 122.2° | 120.0° |
| C17 | C11 | C10 | N5 | 17.9° | 75.3° |
| C17 | C11 | C10 | N1 | 164.3° | 105.0° |
| C17 | C11 | N6 | C12 | 48.3° | 60.0° |
| C17 | C11 | N6 | C16 | 131.4° | 120.0° |
| C11 | C17 | H13 | H14 | 120.0° | 119.9° |
| C11 | C17 | H13 | H15 | 120.0° | 120.0° |
| C11 | C17 | H14 | H15 | 120.0° | 120.1° |
| C10 | C11 | N6 | H12 | 119.2° | 120.0° |
| C11 | C10 | N5 | N1 | 178.1° | 179.8° |
| C11 | C10 | N5 | N4 | 179.1° | 180.0° |
| C10 | C11 | N6 | C12 | 70.4° | 60.0° |
| C10 | C11 | N6 | C16 | 110.0° | 120.0° |
| C11 | C10 | N1 | C4 | 179.3° | 180.0° |
| C11 | C10 | N1 | C5 | 2.5° | 0.1° |
| C10 | C11 | C17 | H13 | 180.0° | 60.0° |
| C10 | C11 | C17 | H14 | 60.0° | 59.9° |
| C10 | C11 | C17 | H15 | 60.0° | 180.0° |
| N6 | C11 | C10 | N5 | 101.2° | 44.7° |
| N6 | C11 | C10 | N1 | 76.6° | 135.0° |
| C11 | N6 | C12 | C16 | 179.7° | 180.0° |
| C11 | N6 | C16 | O1 | 0.7° | 0.0° |
| C11 | N6 | C12 | C13 | 179.9° | 179.9° |
| C11 | N6 | C16 | C15 | 179.7° | 179.9° |
| C11 | N6 | C12 | H11 | 0.1° | 0.0° |
| N6 | C11 | C17 | H13 | 64.1° | 180.0° |
| N6 | C11 | C17 | H14 | 175.9° | 60.1° |
| N6 | C11 | C17 | H15 | 55.9° | 60.0° |
| C10 | N5 | N4 | C4 | 0.5° | 0.1° |
| N5 | C10 | N1 | C4 | 1.1° | 0.2° |
| N5 | C10 | N1 | C5 | 179.3° | 179.7° |
| N5 | C10 | C11 | H12 | 139.1° | 164.7° |
| N4 | N5 | C10 | N1 | 1.0° | 0.2° |
| N5 | N4 | C4 | N1 | 0.3° | 0.0° |
| N5 | N4 | C4 | C3 | 179.7° | 179.8° |
| C10 | N1 | C4 | N4 | 0.8° | 0.1° |
| C10 | N1 | C4 | C5 | 178.5° | 179.9° |
| C10 | N1 | C4 | C3 | 179.7° | 180.0° |
| C10 | N1 | C5 | C1 | 179.2° | 180.0° |
| N1 | C10 | C11 | H12 | 43.0° | 15.0° |
| C10 | N1 | C5 | H16 | 0.9° | 0.1° |
| C12 | N6 | C16 | O1 | 179.7° | 180.0° |
| N6 | C12 | C13 | H11 | 180.0° | 179.9° |
| C12 | N6 | C16 | C15 | 0.6° | 0.0° |
| N6 | C12 | C13 | C14 | 0.1° | 0.0° |
| N6 | C12 | C13 | H10 | 179.9° | 180.0° |
| C12 | N6 | C11 | H12 | 170.4° | 180.0° |
| N6 | C16 | O1 | C15 | 179.0° | 179.9° |
| C16 | N6 | C12 | C13 | 0.2° | 0.0° |
| N6 | C16 | C15 | C14 | 0.7° | 0.0° |
| N6 | C16 | C15 | C20 | 179.7° | 180.0° |
| C16 | N6 | C12 | H11 | 179.8° | 180.0° |
| C16 | N6 | C11 | H12 | 9.2° | 0.0° |
| O1 | C16 | C15 | C14 | 179.7° | 179.9° |
| O1 | C16 | C15 | C20 | 0.7° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | N7 | 179.8° | 179.7° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | C20 | 179.6° | 180.0° |
| C16 | C15 | C14 | N7 | 179.8° | 179.7° |
| C16 | C15 | C20 | C19 | 179.8° | 179.9° |
| C16 | C15 | C20 | H8 | 0.2° | 0.0° |
| N4 | C4 | N1 | C3 | 179.5° | 179.8° |
| N4 | C4 | N1 | C5 | 179.3° | 179.8° |
| N4 | C4 | C3 | F1 | 0.2° | 0.3° |
| N4 | C4 | C3 | C2 | 179.8° | 179.8° |
| C4 | N1 | C5 | C1 | 1.2° | 0.1° |
| N1 | C4 | C3 | F1 | 179.2° | 179.9° |
| N1 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | N1 | C5 | H16 | 178.8° | 180.0° |
| C5 | N1 | C4 | C3 | 1.2° | 0.0° |
| N1 | C5 | C1 | H16 | 180.0° | 179.9° |
| N1 | C5 | C1 | C6 | 179.2° | 180.0° |
| N1 | C5 | C1 | C2 | 0.4° | 0.1° |
| C13 | C14 | C15 | N7 | 179.8° | 179.8° |
| C13 | C14 | C15 | C20 | 180.0° | 180.0° |
| C13 | C14 | N7 | C18 | 179.9° | 179.8° |
| C14 | C13 | C12 | H11 | 179.9° | 179.9° |
| C4 | C3 | F1 | C2 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H17 | 179.7° | 180.0° |
| C5 | C1 | C2 | C3 | 0.2° | 0.0° |
| C5 | C1 | C6 | C2 | 178.7° | 180.0° |
| C5 | C1 | C6 | C7 | 9.4° | 65.3° |
| C5 | C1 | C6 | C8 | 166.8° | 115.0° |
| C5 | C1 | C2 | H17 | 179.7° | 180.0° |
| C14 | C15 | C20 | C19 | 0.6° | 0.0° |
| C15 | C14 | N7 | C18 | 0.1° | 0.4° |
| C14 | C15 | C20 | H8 | 179.4° | 180.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C20 | C15 | C14 | N7 | 0.3° | 0.2° |
| C15 | C20 | C19 | H8 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.8° | 0.0° |
| C15 | C20 | C19 | O2 | 179.9° | 179.8° |
| C14 | N7 | C18 | C19 | 0.2° | 0.5° |
| C14 | N7 | C18 | H9 | 179.8° | 179.5° |
| N7 | C14 | C13 | H10 | 0.2° | 0.2° |
| C20 | C19 | C18 | N7 | 0.6° | 0.3° |
| C20 | C19 | C18 | O2 | 179.2° | 179.7° |
| C20 | C19 | O2 | C21 | 151.5° | 179.7° |
| C20 | C19 | C18 | H9 | 179.4° | 179.7° |
| F1 | C3 | C2 | C1 | 179.9° | 179.9° |
| F1 | C3 | C2 | H17 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 178.5° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C1 | C6 | C7 | C8 | 176.9° | 179.8° |
| C1 | C6 | C7 | N2 | 178.4° | 180.0° |
| C1 | C6 | C8 | N3 | 178.4° | 180.0° |
| C6 | C1 | C5 | H16 | 0.8° | 0.1° |
| C6 | C1 | C2 | H17 | 1.6° | 0.0° |
| C1 | C6 | C8 | H18 | 1.7° | 0.0° |
| C1 | C6 | C7 | H19 | 1.6° | 0.1° |
| C2 | C1 | C6 | C7 | 171.9° | 114.7° |
| C2 | C1 | C6 | C8 | 11.9° | 65.0° |
| C2 | C1 | C5 | H16 | 179.6° | 180.0° |
| C6 | C7 | N2 | H19 | 180.0° | 179.9° |
| C6 | C7 | N2 | N3 | 0.9° | 0.1° |
| C7 | C6 | C8 | N3 | 1.5° | 0.2° |
| C7 | C6 | C8 | H18 | 178.5° | 179.8° |
| N2 | C7 | C6 | C8 | 1.5° | 0.2° |
| C7 | N2 | N3 | C8 | 0.1° | 0.0° |
| C7 | N2 | N3 | C9 | 180.0° | 179.9° |
| N7 | C18 | C19 | H9 | 180.0° | 180.0° |
| N7 | C18 | C19 | O2 | 179.7° | 180.0° |
| C6 | C8 | N3 | N2 | 1.1° | 0.2° |
| C6 | C8 | N3 | H18 | 180.0° | 180.0° |
| C6 | C8 | N3 | C9 | 179.0° | 180.0° |
| C8 | C6 | C7 | H19 | 178.5° | 179.7° |
| C18 | C19 | O2 | C21 | 29.3° | 0.0° |
| C18 | C19 | C20 | H8 | 179.3° | 180.0° |
| C19 | O2 | C21 | C22 | 148.0° | 180.0° |
| C19 | O2 | C21 | H6 | 92.3° | 60.0° |
| C19 | O2 | C21 | H7 | 28.3° | 60.0° |
| O2 | C19 | C20 | H8 | 0.1° | 0.3° |
| O2 | C19 | C18 | H9 | 0.3° | 0.0° |
| N2 | N3 | C8 | C9 | 179.9° | 179.8° |
| N2 | N3 | C8 | H18 | 179.0° | 179.9° |
| N3 | N2 | C7 | H19 | 179.1° | 179.8° |
| N2 | N3 | C9 | H20 | 0.0° | 89.8° |
| N2 | N3 | C9 | H21 | 120.0° | 30.2° |
| N2 | N3 | C9 | H22 | 120.0° | 150.2° |
| O2 | C21 | C22 | H6 | 119.7° | 120.0° |
| O2 | C21 | C22 | H7 | 119.7° | 120.0° |
| O2 | C21 | C22 | O3 | 90.9° | 65.0° |
| O2 | C21 | C22 | H4 | 29.0° | 55.0° |
| O2 | C21 | C22 | H5 | 149.2° | 175.0° |
| O2 | C21 | H6 | H7 | 120.9° | 120.0° |
| C8 | N3 | C9 | H20 | 179.9° | 90.0° |
| C8 | N3 | C9 | H21 | 60.1° | 150.0° |
| C8 | N3 | C9 | H22 | 59.9° | 30.0° |
| C9 | N3 | C8 | H18 | 1.0° | 0.0° |
| N3 | C9 | H20 | H21 | 120.0° | 120.0° |
| N3 | C9 | H20 | H22 | 120.0° | 119.9° |
| N3 | C9 | H21 | H22 | 120.0° | 120.0° |
| C21 | C22 | O3 | H4 | 119.9° | 120.0° |
| C21 | C22 | O3 | H5 | 119.9° | 120.0° |
| C21 | C22 | O3 | C23 | 163.7° | 180.0° |
| C21 | C22 | H4 | H5 | 120.3° | 120.0° |
| C22 | C21 | H6 | H7 | 120.9° | 120.0° |
| C22 | O3 | C23 | H1 | 180.0° | 60.0° |
| C22 | O3 | C23 | H2 | 60.0° | 60.0° |
| C22 | O3 | C23 | H3 | 60.0° | 180.0° |
| O3 | C22 | H4 | H5 | 120.3° | 120.0° |
| O3 | C22 | C21 | H6 | 149.4° | 175.0° |
| O3 | C22 | C21 | H7 | 28.8° | 55.0° |
| O3 | C23 | H1 | H2 | 120.0° | 120.0° |
| O3 | C23 | H1 | H3 | 120.0° | 120.0° |
| O3 | C23 | H2 | H3 | 120.0° | 120.0° |
| C23 | O3 | C22 | H4 | 76.4° | 60.0° |
| C23 | O3 | C22 | H5 | 43.8° | 60.0° |
| H1 | C23 | H2 | H3 | 120.0° | 120.0° |
| H4 | C22 | C21 | H6 | 90.7° | 65.0° |
| H4 | C22 | C21 | H7 | 148.7° | 175.0° |
| H5 | C22 | C21 | H6 | 29.5° | 55.0° |
| H5 | C22 | C21 | H7 | 91.1° | 65.0° |
| H10 | C13 | C12 | H11 | 0.1° | 0.1° |
| H12 | C11 | C17 | H13 | 58.6° | 60.0° |
| H12 | C11 | C17 | H14 | 61.4° | 180.0° |
| H12 | C11 | C17 | H15 | 178.6° | 59.9° |
| H13 | C17 | H14 | H15 | 119.9° | 120.0° |
| H20 | C9 | H21 | H22 | 120.0° | 120.1° |
