FTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | N5 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| N5 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N5 | C13 | sing | 1.34Å | 1.38Å | Aromatic |
| C18 | C3 | sing | 1.53Å | 1.54Å | |
| C10 | AU | sing | 2.15Å | 2.01Å | |
| C10 | N6 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.36Å | Aromatic |
| AU | C1 | sing | 2.15Å | 2.02Å | |
| N6 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C12 | sing | 1.46Å | 1.48Å | |
| C5 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 110.4° | 109.5° |
| C17 | C16 | H6 | 109.2° | 109.5° |
| C17 | C16 | H7 | 109.2° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.5° |
| C16 | C17 | H28 | 109.5° | 109.4° |
| C11 | N5 | C10 | 125.4° | 125.4° |
| C11 | N5 | C13 | 124.6° | 125.3° |
| N5 | C11 | H2 | 109.5° | 109.5° |
| N5 | C11 | H3 | 109.5° | 109.5° |
| N5 | C11 | H4 | 109.5° | 109.5° |
| C18 | C19 | C20 | 109.9° | 109.5° |
| C19 | C18 | C3 | 109.5° | 109.5° |
| C18 | C19 | H8 | 109.4° | 109.4° |
| C18 | C19 | H9 | 109.4° | 109.5° |
| C19 | C18 | H13 | 109.4° | 109.4° |
| C19 | C18 | H14 | 109.5° | 109.5° |
| C20 | C19 | H8 | 109.3° | 109.5° |
| C20 | C19 | H9 | 109.3° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C16 | C15 | C12 | 108.3° | 109.5° |
| C15 | C16 | H6 | 109.2° | 109.4° |
| C15 | C16 | H7 | 109.3° | 109.5° |
| C16 | C15 | H24 | 109.8° | 109.5° |
| C16 | C15 | H25 | 109.8° | 109.4° |
| C15 | C12 | N6 | 112.2° | 109.5° |
| C15 | C12 | H22 | 108.8° | 109.4° |
| C15 | C12 | H23 | 108.8° | 109.5° |
| C12 | C15 | H24 | 109.8° | 109.5° |
| C12 | C15 | H25 | 109.7° | 109.5° |
| C10 | N5 | C13 | 110.0° | 109.3° |
| N5 | C10 | AU | 129.9° | 125.7° |
| N5 | C10 | N6 | 106.4° | 108.7° |
| N5 | C13 | C14 | 107.3° | 108.0° |
| N5 | C13 | H1 | 126.4° | 126.0° |
| C18 | C3 | N2 | 110.0° | 109.5° |
| C3 | C18 | H13 | 109.5° | 109.5° |
| C3 | C18 | H14 | 109.5° | 109.5° |
| C18 | C3 | H15 | 109.3° | 109.5° |
| C18 | C3 | H16 | 109.3° | 109.5° |
| AU | C10 | N6 | 119.9° | 125.6° |
| C10 | AU | C1 | 170.7° | 180.0° |
| C10 | N6 | C14 | 109.5° | 107.2° |
| C10 | N6 | C12 | 122.3° | 126.4° |
| C2 | N1 | C4 | 127.3° | 125.4° |
| C2 | N1 | C1 | 122.1° | 125.3° |
| N1 | C2 | H19 | 109.5° | 109.4° |
| N1 | C2 | H20 | 109.5° | 109.4° |
| N1 | C2 | H21 | 109.5° | 109.5° |
| C13 | C14 | N6 | 106.9° | 106.8° |
| C14 | C13 | H1 | 126.4° | 126.0° |
| C13 | C14 | H5 | 126.5° | 126.6° |
| N1 | C4 | C5 | 106.8° | 108.0° |
| C4 | N1 | C1 | 110.6° | 109.2° |
| N1 | C4 | H18 | 126.6° | 125.9° |
| C4 | C5 | N2 | 106.3° | 106.8° |
| C4 | C5 | H17 | 126.8° | 126.6° |
| C5 | C4 | H18 | 126.6° | 126.0° |
| N1 | C1 | AU | 125.2° | 125.6° |
| N1 | C1 | N2 | 105.4° | 108.7° |
| AU | C1 | N2 | 125.9° | 125.6° |
| C14 | N6 | C12 | 128.2° | 126.4° |
| N6 | C14 | H5 | 126.6° | 126.6° |
| N6 | C12 | H22 | 108.8° | 109.5° |
| N6 | C12 | H23 | 108.8° | 109.5° |
| C5 | N2 | C1 | 110.9° | 107.2° |
| C5 | N2 | C3 | 123.7° | 126.4° |
| N2 | C5 | H17 | 126.8° | 126.6° |
| C1 | N2 | C3 | 125.4° | 126.4° |
| N2 | C3 | H15 | 109.4° | 109.4° |
| N2 | C3 | H16 | 109.3° | 109.5° |
| H2 | C11 | H3 | 109.4° | 109.4° |
| H2 | C11 | H4 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.4° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H19 | C2 | H20 | 109.5° | 109.4° |
| H19 | C2 | H21 | 109.5° | 109.4° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.4° | 109.4° |
| H26 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H6 | 120.1° | 120.0° |
| C17 | C16 | C15 | H7 | 120.1° | 120.0° |
| C17 | C16 | C15 | C12 | 175.8° | 180.0° |
| C17 | C16 | H6 | H7 | 119.6° | 120.0° |
| C17 | C16 | C15 | H24 | 55.9° | 60.0° |
| C17 | C16 | C15 | H25 | 64.4° | 60.0° |
| C16 | C17 | H26 | H27 | 120.0° | 120.0° |
| C16 | C17 | H26 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| C11 | N5 | C10 | C13 | 179.7° | 180.0° |
| C11 | N5 | C10 | AU | 23.1° | 0.0° |
| C11 | N5 | C10 | N6 | 179.5° | 179.7° |
| C11 | N5 | C13 | C14 | 179.7° | 179.8° |
| C11 | N5 | C13 | H1 | 0.2° | 0.3° |
| N5 | C11 | H2 | H3 | 120.0° | 120.1° |
| N5 | C11 | H2 | H4 | 120.0° | 120.0° |
| N5 | C11 | H3 | H4 | 120.0° | 120.1° |
| C18 | C19 | C20 | H8 | 120.1° | 120.0° |
| C18 | C19 | C20 | H9 | 120.1° | 120.1° |
| C19 | C18 | C3 | H13 | 120.0° | 120.0° |
| C19 | C18 | C3 | H14 | 120.0° | 120.1° |
| C19 | C18 | C3 | N2 | 74.2° | 180.0° |
| C18 | C19 | H8 | H9 | 119.8° | 120.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 60.0° | 59.9° |
| C18 | C19 | C20 | H12 | 60.0° | 60.0° |
| C19 | C18 | H13 | H14 | 120.0° | 120.0° |
| C19 | C18 | C3 | H15 | 165.7° | 60.0° |
| C19 | C18 | C3 | H16 | 45.9° | 59.9° |
| C20 | C19 | C18 | C3 | 66.4° | 180.0° |
| C20 | C19 | H8 | H9 | 119.8° | 120.0° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H12 | 120.0° | 120.0° |
| C20 | C19 | C18 | H13 | 173.6° | 60.0° |
| C20 | C19 | C18 | H14 | 53.7° | 59.9° |
| C16 | C15 | C12 | H24 | 119.8° | 120.0° |
| C16 | C15 | C12 | H25 | 119.8° | 120.0° |
| C16 | C15 | C12 | N6 | 161.4° | 180.0° |
| C15 | C16 | H6 | H7 | 119.6° | 120.0° |
| C16 | C15 | C12 | H22 | 41.0° | 60.0° |
| C16 | C15 | C12 | H23 | 78.2° | 60.0° |
| C16 | C15 | H24 | H25 | 120.6° | 120.0° |
| C15 | C16 | C17 | H26 | 180.0° | 60.0° |
| C15 | C16 | C17 | H27 | 60.0° | 60.0° |
| C15 | C16 | C17 | H28 | 60.0° | 180.0° |
| C15 | C12 | N6 | C10 | 82.0° | 85.0° |
| C15 | C12 | N6 | C14 | 99.0° | 95.0° |
| C15 | C12 | N6 | H22 | 120.4° | 120.0° |
| C15 | C12 | N6 | H23 | 120.4° | 120.0° |
| C12 | C15 | C16 | H6 | 64.1° | 60.0° |
| C12 | C15 | C16 | H7 | 55.6° | 60.0° |
| C15 | C12 | H22 | H23 | 118.8° | 120.0° |
| C12 | C15 | H24 | H25 | 120.5° | 120.0° |
| N5 | C10 | AU | N6 | 154.9° | 179.7° |
| C10 | N5 | C13 | C14 | 0.1° | 0.2° |
| N5 | C10 | AU | C1 | 167.7° | 52.2° |
| N5 | C10 | N6 | C14 | 0.3° | 0.3° |
| N5 | C10 | N6 | C12 | 179.5° | 179.8° |
| C10 | N5 | C13 | H1 | 179.9° | 179.7° |
| C10 | N5 | C11 | H2 | 180.0° | 90.0° |
| C10 | N5 | C11 | H3 | 60.0° | 150.0° |
| C10 | N5 | C11 | H4 | 60.0° | 30.0° |
| C13 | N5 | C10 | AU | 157.3° | 180.0° |
| C13 | N5 | C10 | N6 | 0.2° | 0.3° |
| N5 | C13 | C14 | H1 | 180.0° | 179.9° |
| N5 | C13 | C14 | N6 | 0.3° | 0.0° |
| C13 | N5 | C11 | H2 | 0.4° | 90.0° |
| C13 | N5 | C11 | H3 | 120.4° | 30.0° |
| C13 | N5 | C11 | H4 | 119.6° | 150.0° |
| N5 | C13 | C14 | H5 | 179.7° | 180.0° |
| C18 | C3 | N2 | C5 | 77.9° | 95.0° |
| C18 | C3 | N2 | C1 | 102.0° | 84.7° |
| C18 | C3 | N2 | H15 | 120.1° | 120.0° |
| C18 | C3 | N2 | H16 | 120.1° | 120.1° |
| C3 | C18 | C19 | H8 | 173.6° | 60.0° |
| C3 | C18 | C19 | H9 | 53.7° | 60.0° |
| C3 | C18 | H13 | H14 | 120.0° | 120.0° |
| C18 | C3 | H15 | H16 | 119.7° | 120.0° |
| C10 | AU | C1 | N1 | 144.1° | 127.5° |
| AU | C10 | N6 | C14 | 159.8° | 180.0° |
| AU | C10 | N6 | C12 | 19.4° | 0.0° |
| C10 | AU | C1 | N2 | 11.9° | 52.5° |
| C10 | N6 | C14 | C13 | 0.4° | 0.2° |
| N6 | C10 | AU | C1 | 37.5° | 127.5° |
| C10 | N6 | C14 | C12 | 179.1° | 180.0° |
| C10 | N6 | C14 | H5 | 179.6° | 179.8° |
| C10 | N6 | C12 | H22 | 157.6° | 155.0° |
| C10 | N6 | C12 | H23 | 38.5° | 35.0° |
| C2 | N1 | C4 | C1 | 179.7° | 179.8° |
| C2 | N1 | C4 | C5 | 179.9° | 179.8° |
| C2 | N1 | C1 | AU | 20.0° | 0.1° |
| C2 | N1 | C1 | N2 | 180.0° | 180.0° |
| C2 | N1 | C4 | H18 | 0.1° | 0.2° |
| N1 | C2 | H19 | H20 | 120.0° | 119.9° |
| N1 | C2 | H19 | H21 | 120.0° | 120.0° |
| N1 | C2 | H20 | H21 | 120.0° | 120.1° |
| C13 | C14 | N6 | H5 | 180.0° | 180.0° |
| C13 | C14 | N6 | C12 | 179.5° | 179.9° |
| N1 | C4 | C5 | H18 | 180.0° | 180.0° |
| C4 | N1 | C1 | AU | 160.2° | 179.8° |
| N1 | C4 | C5 | N2 | 0.1° | 0.1° |
| C4 | N1 | C1 | N2 | 0.2° | 0.2° |
| N1 | C4 | C5 | H17 | 179.9° | 179.8° |
| C4 | N1 | C2 | H19 | 180.0° | 90.2° |
| C4 | N1 | C2 | H20 | 60.0° | 29.7° |
| C4 | N1 | C2 | H21 | 60.0° | 149.8° |
| C5 | C4 | N1 | C1 | 0.2° | 0.1° |
| C4 | C5 | N2 | H17 | 180.0° | 179.9° |
| C4 | C5 | N2 | C1 | 0.1° | 0.2° |
| C4 | C5 | N2 | C3 | 179.8° | 180.0° |
| N1 | C1 | AU | N2 | 156.0° | 180.0° |
| N1 | C1 | N2 | C5 | 0.2° | 0.3° |
| N1 | C1 | N2 | C3 | 179.7° | 180.0° |
| C1 | N1 | C4 | H18 | 179.8° | 180.0° |
| C1 | N1 | C2 | H19 | 0.3° | 90.1° |
| C1 | N1 | C2 | H20 | 119.7° | 150.0° |
| C1 | N1 | C2 | H21 | 120.3° | 29.9° |
| AU | C1 | N2 | C5 | 160.0° | 179.8° |
| AU | C1 | N2 | C3 | 19.9° | 0.0° |
| N6 | C14 | C13 | H1 | 179.7° | 179.9° |
| C14 | N6 | C12 | H22 | 21.4° | 24.9° |
| C14 | N6 | C12 | H23 | 140.6° | 145.0° |
| C12 | N6 | C14 | H5 | 0.5° | 0.1° |
| N6 | C12 | H22 | H23 | 118.8° | 120.0° |
| N6 | C12 | C15 | H24 | 78.8° | 60.0° |
| N6 | C12 | C15 | H25 | 41.6° | 60.0° |
| C5 | N2 | C1 | C3 | 179.9° | 179.7° |
| C5 | N2 | C3 | H15 | 162.0° | 145.0° |
| C5 | N2 | C3 | H16 | 42.2° | 25.1° |
| N2 | C5 | C4 | H18 | 179.9° | 179.8° |
| C1 | N2 | C3 | H15 | 18.1° | 35.3° |
| C1 | N2 | C3 | H16 | 137.9° | 155.2° |
| C1 | N2 | C5 | H17 | 179.9° | 179.7° |
| N2 | C3 | C18 | H13 | 45.8° | 60.0° |
| N2 | C3 | C18 | H14 | 165.8° | 59.9° |
| N2 | C3 | H15 | H16 | 119.8° | 120.0° |
| C3 | N2 | C5 | H17 | 0.2° | 0.1° |
| H1 | C13 | C14 | H5 | 0.3° | 0.1° |
| H2 | C11 | H3 | H4 | 119.9° | 119.9° |
| H6 | C16 | C15 | H24 | 176.0° | 60.0° |
| H6 | C16 | C15 | H25 | 55.7° | NaN° |
| H6 | C16 | C17 | H26 | 59.8° | 180.0° |
| H6 | C16 | C17 | H27 | 60.1° | 60.0° |
| H6 | C16 | C17 | H28 | 179.9° | 60.0° |
| H7 | C16 | C15 | H24 | 64.2° | 180.0° |
| H7 | C16 | C15 | H25 | 175.4° | 60.0° |
| H7 | C16 | C17 | H26 | 59.9° | 60.0° |
| H7 | C16 | C17 | H27 | 179.9° | 180.0° |
| H7 | C16 | C17 | H28 | 60.2° | 60.0° |
| H8 | C19 | C20 | H10 | 60.0° | 60.0° |
| H8 | C19 | C20 | H11 | 179.9° | 60.0° |
| H8 | C19 | C20 | H12 | 60.1° | NaN° |
| H8 | C19 | C18 | H13 | 53.6° | 180.0° |
| H8 | C19 | C18 | H14 | 66.4° | 60.1° |
| H9 | C19 | C20 | H10 | 59.9° | 59.9° |
| H9 | C19 | C20 | H11 | 60.1° | NaN° |
| H9 | C19 | C20 | H12 | 179.9° | 60.0° |
| H9 | C19 | C18 | H13 | 66.3° | 60.0° |
| H9 | C19 | C18 | H14 | 173.7° | 179.9° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | C3 | H15 | 74.3° | 180.0° |
| H13 | C18 | C3 | H16 | 165.9° | 60.1° |
| H14 | C18 | C3 | H15 | 45.7° | 60.1° |
| H14 | C18 | C3 | H16 | 74.1° | 180.0° |
| H17 | C5 | C4 | H18 | 0.0° | 0.3° |
| H19 | C2 | H20 | H21 | 120.0° | 120.0° |
| H22 | C12 | C15 | H24 | 160.9° | 60.0° |
| H22 | C12 | C15 | H25 | 78.8° | 180.0° |
| H23 | C12 | C15 | H24 | 41.7° | 180.0° |
| H23 | C12 | C15 | H25 | 162.0° | 60.0° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
