FTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | C13 | sing | 1.53Å | 1.55Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C12 | O3 | doub | 1.21Å | 1.21Å | |
| C14 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C17 | sing | 1.47Å | 1.45Å | Aromatic |
| C15 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | 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 | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | C2 | 116.9° | 117.0° |
| O1 | C10 | H10 | 109.5° | 109.5° |
| O1 | C10 | H11 | 109.5° | 109.5° |
| O1 | C10 | H12 | 109.5° | 109.5° |
| O1 | C2 | C3 | 115.4° | 120.1° |
| O1 | C2 | C1 | 125.5° | 120.1° |
| C11 | O2 | C3 | 115.6° | 117.0° |
| O2 | C11 | H2 | 109.5° | 109.5° |
| O2 | C11 | H3 | 109.5° | 109.4° |
| O2 | C11 | H4 | 109.5° | 109.4° |
| O2 | C3 | C2 | 113.3° | 120.2° |
| O2 | C3 | C4 | 126.1° | 120.2° |
| C3 | C2 | C1 | 118.9° | 119.7° |
| C2 | C3 | C4 | 120.3° | 119.5° |
| C2 | C1 | C6 | 121.4° | 120.6° |
| C2 | C1 | H17 | 119.3° | 119.7° |
| C3 | C4 | C5 | 120.5° | 120.6° |
| C3 | C4 | H1 | 119.8° | 119.7° |
| C1 | C6 | C5 | 120.0° | 119.6° |
| C1 | C6 | C9 | 118.5° | 117.5° |
| C6 | C1 | H17 | 119.3° | 119.7° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | C7 | 119.9° | 117.7° |
| C5 | C4 | H1 | 119.7° | 119.7° |
| C5 | C6 | C9 | 121.5° | 122.8° |
| C6 | C5 | C7 | 121.4° | 122.3° |
| C6 | C9 | C8 | 111.6° | 110.9° |
| C6 | C9 | H8 | 108.9° | 109.2° |
| C6 | C9 | H9 | 109.0° | 109.2° |
| C5 | C7 | N1 | 110.4° | 109.7° |
| C5 | C7 | C13 | 107.4° | 109.5° |
| C5 | C7 | H5 | 110.0° | 109.5° |
| C9 | C8 | N1 | 108.7° | 107.9° |
| C9 | C8 | H6 | 109.7° | 109.8° |
| C9 | C8 | H7 | 109.7° | 109.8° |
| C8 | C9 | H8 | 108.9° | 109.2° |
| C8 | C9 | H9 | 108.9° | 109.2° |
| N1 | C7 | C13 | 108.7° | 109.4° |
| C7 | N1 | C8 | 113.7° | 117.3° |
| C7 | N1 | C12 | 122.4° | 121.3° |
| N1 | C7 | H5 | 110.7° | 109.5° |
| C7 | C13 | C14 | 117.4° | 109.5° |
| C13 | C7 | H5 | 109.6° | 109.4° |
| C7 | C13 | H14 | 107.5° | 109.5° |
| C7 | C13 | H15 | 107.5° | 109.5° |
| C8 | N1 | C12 | 123.8° | 121.3° |
| N1 | C8 | H6 | 109.7° | 109.8° |
| N1 | C8 | H7 | 109.7° | 109.8° |
| N1 | C12 | O3 | 122.5° | 120.0° |
| N1 | C12 | H13 | 118.7° | 120.0° |
| C13 | C14 | C15 | 127.5° | 126.5° |
| C13 | C14 | C17 | 126.0° | 126.5° |
| C14 | C13 | H14 | 107.5° | 109.4° |
| C14 | C13 | H15 | 107.5° | 109.5° |
| O3 | C12 | H13 | 118.7° | 120.0° |
| C15 | C14 | C17 | 106.5° | 107.0° |
| C14 | C15 | N2 | 110.0° | 109.9° |
| C14 | C15 | H18 | 125.0° | 125.0° |
| C14 | C17 | C21 | 133.7° | 134.0° |
| C14 | C17 | C16 | 106.7° | 106.0° |
| C15 | N2 | C16 | 109.1° | 109.9° |
| C15 | N2 | H16 | 125.4° | 125.1° |
| N2 | C15 | H18 | 125.0° | 125.0° |
| C17 | C21 | C20 | 119.1° | 119.8° |
| C21 | C17 | C16 | 119.6° | 120.0° |
| C17 | C21 | H21 | 120.4° | 120.2° |
| C21 | C20 | C19 | 121.3° | 120.6° |
| C21 | C20 | H20 | 119.4° | 119.8° |
| C20 | C21 | H21 | 120.4° | 120.1° |
| C17 | C16 | N2 | 107.7° | 107.1° |
| C17 | C16 | C18 | 120.1° | 119.3° |
| N2 | C16 | C18 | 132.2° | 133.5° |
| C16 | N2 | H16 | 125.5° | 125.0° |
| C20 | C19 | C18 | 120.5° | 120.6° |
| C20 | C19 | H19 | 119.7° | 119.7° |
| C19 | C20 | H20 | 119.3° | 119.7° |
| C16 | C18 | C19 | 119.3° | 119.8° |
| C16 | C18 | CL1 | 120.8° | 120.2° |
| C19 | C18 | CL1 | 119.9° | 120.1° |
| C18 | C19 | H19 | 119.8° | 119.7° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.8° |
| H8 | C9 | H9 | 109.4° | 109.2° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O1 | C2 | C3 | 178.6° | 180.0° |
| C10 | O1 | C2 | C1 | 6.1° | 0.6° |
| O1 | C10 | H10 | H11 | 120.0° | 120.0° |
| O1 | C10 | H10 | H12 | 120.0° | 120.0° |
| O1 | C10 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | C3 | O2 | 4.3° | 0.2° |
| O1 | C2 | C3 | C1 | 175.6° | 179.5° |
| O1 | C2 | C3 | C4 | 178.8° | 179.8° |
| O1 | C2 | C1 | C6 | 178.8° | 179.6° |
| C2 | O1 | C10 | H10 | 180.0° | 60.0° |
| C2 | O1 | C10 | H11 | 60.0° | 60.0° |
| C2 | O1 | C10 | H12 | 60.0° | 180.0° |
| O1 | C2 | C1 | H17 | 1.2° | 0.2° |
| C11 | O2 | C3 | C2 | 177.6° | 180.0° |
| C11 | O2 | C3 | C4 | 8.3° | 0.0° |
| O2 | C11 | H2 | H3 | 120.0° | 120.0° |
| O2 | C11 | H2 | H4 | 120.0° | 119.9° |
| O2 | C11 | H3 | H4 | 120.0° | 119.9° |
| O2 | C3 | C2 | C4 | 174.5° | 180.0° |
| O2 | C3 | C2 | C1 | 179.9° | 179.7° |
| O2 | C3 | C4 | C5 | 178.5° | 179.8° |
| O2 | C3 | C4 | H1 | 1.5° | 0.1° |
| C3 | O2 | C11 | H2 | 180.0° | 60.0° |
| C3 | O2 | C11 | H3 | 60.0° | 60.0° |
| C3 | O2 | C11 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | C6 | 3.7° | 0.9° |
| C2 | C3 | C4 | C5 | 4.7° | 0.2° |
| C2 | C3 | C4 | H1 | 175.3° | 179.9° |
| C3 | C2 | C1 | H17 | 176.3° | 179.6° |
| C1 | C2 | C3 | C4 | 5.6° | 0.3° |
| C2 | C1 | C6 | H17 | 180.0° | 179.5° |
| C2 | C1 | C6 | C5 | 1.0° | 1.0° |
| C2 | C1 | C6 | C9 | 179.0° | 178.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.0° | 0.2° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | C9 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 179.9° | 179.1° |
| C1 | C6 | C9 | C8 | 162.6° | 160.3° |
| C1 | C6 | C9 | H8 | 77.1° | 79.3° |
| C1 | C6 | C9 | H9 | 42.2° | 40.0° |
| C4 | C5 | C6 | C7 | 179.8° | 179.6° |
| C4 | C5 | C6 | C9 | 179.9° | 179.2° |
| C4 | C5 | C7 | N1 | 165.6° | 169.1° |
| C4 | C5 | C7 | C13 | 76.1° | 70.9° |
| C4 | C5 | C7 | H5 | 43.2° | 49.0° |
| C5 | C6 | C9 | C8 | 17.5° | 20.0° |
| C6 | C5 | C7 | N1 | 14.2° | 11.4° |
| C6 | C5 | C7 | C13 | 104.1° | 108.6° |
| C6 | C5 | C4 | H1 | 178.0° | 179.8° |
| C6 | C5 | C7 | H5 | 136.7° | 131.5° |
| C5 | C6 | C9 | H8 | 102.9° | 100.4° |
| C5 | C6 | C9 | H9 | 137.8° | 140.4° |
| C5 | C6 | C1 | H17 | 179.0° | 179.6° |
| C9 | C6 | C5 | C7 | 0.0° | 1.2° |
| C6 | C9 | C8 | H8 | 120.4° | 120.3° |
| C6 | C9 | C8 | H9 | 120.3° | 120.3° |
| C6 | C9 | C8 | N1 | 48.7° | 47.5° |
| C6 | C9 | C8 | H6 | 168.6° | 167.1° |
| C6 | C9 | C8 | H7 | 71.2° | 72.1° |
| C6 | C9 | H8 | H9 | 119.0° | 119.3° |
| C9 | C6 | C1 | H17 | 1.0° | 0.8° |
| C5 | C7 | N1 | C13 | 117.5° | 120.1° |
| C5 | C7 | N1 | H5 | 122.0° | 120.1° |
| C5 | C7 | C13 | H5 | 119.5° | 119.9° |
| C5 | C7 | N1 | C8 | 48.6° | 44.4° |
| C5 | C7 | N1 | C12 | 128.2° | 135.6° |
| C5 | C7 | C13 | C14 | 150.5° | 175.0° |
| C7 | C5 | C4 | H1 | 1.8° | 0.6° |
| C5 | C7 | C13 | H14 | 88.4° | 55.0° |
| C5 | C7 | C13 | H15 | 29.3° | 64.9° |
| C9 | C8 | N1 | C7 | 67.8° | 64.3° |
| C9 | C8 | N1 | H6 | 119.9° | 119.6° |
| C9 | C8 | N1 | H7 | 119.9° | 119.7° |
| C9 | C8 | N1 | C12 | 109.0° | 115.7° |
| C9 | C8 | H6 | H7 | 120.4° | 120.8° |
| C8 | C9 | H8 | H9 | 119.0° | 119.3° |
| N1 | C7 | C13 | H5 | 121.1° | 119.9° |
| C7 | N1 | C8 | C12 | 176.7° | 180.0° |
| N1 | C7 | C13 | C14 | 90.1° | 64.8° |
| C7 | N1 | C12 | O3 | 10.4° | 179.9° |
| C7 | N1 | C8 | H6 | 172.3° | 176.1° |
| C7 | N1 | C8 | H7 | 52.1° | 55.4° |
| C7 | N1 | C12 | H13 | 169.6° | 0.0° |
| N1 | C7 | C13 | H14 | 31.0° | 175.2° |
| N1 | C7 | C13 | H15 | 148.7° | 55.2° |
| C13 | C7 | N1 | C8 | 68.9° | 75.7° |
| C13 | C7 | N1 | C12 | 114.3° | 104.3° |
| C7 | C13 | C14 | H14 | 121.1° | 120.0° |
| C7 | C13 | C14 | H15 | 121.1° | 120.1° |
| C7 | C13 | C14 | C15 | 11.4° | 94.9° |
| C7 | C13 | C14 | C17 | 170.2° | 84.8° |
| C7 | C13 | H14 | H15 | 116.4° | 120.0° |
| C8 | N1 | C12 | O3 | 173.1° | 0.1° |
| C8 | N1 | C7 | H5 | 170.6° | 164.5° |
| N1 | C8 | H6 | H7 | 120.3° | 120.7° |
| N1 | C8 | C9 | H8 | 71.6° | 72.9° |
| N1 | C8 | C9 | H9 | 169.1° | 167.8° |
| C8 | N1 | C12 | H13 | 6.9° | 180.0° |
| N1 | C12 | O3 | H13 | 180.0° | 179.9° |
| C12 | N1 | C7 | H5 | 6.2° | 15.5° |
| C12 | N1 | C8 | H6 | 10.9° | 3.9° |
| C12 | N1 | C8 | H7 | 131.2° | 124.6° |
| C13 | C14 | C15 | C17 | 178.6° | 179.7° |
| C13 | C14 | C15 | N2 | 179.0° | 179.7° |
| C13 | C14 | C17 | C21 | 1.4° | 0.3° |
| C13 | C14 | C17 | C16 | 178.9° | 179.7° |
| C14 | C13 | C7 | H5 | 31.0° | 55.1° |
| C14 | C13 | H14 | H15 | 116.4° | 120.0° |
| C13 | C14 | C15 | H18 | 0.9° | 0.3° |
| C14 | C15 | N2 | H18 | 180.0° | 180.0° |
| C15 | C14 | C17 | C21 | 180.0° | 180.0° |
| C15 | C14 | C17 | C16 | 0.3° | 0.0° |
| C14 | C15 | N2 | C16 | 0.4° | 0.0° |
| C15 | C14 | C13 | H14 | 132.5° | 25.1° |
| C15 | C14 | C13 | H15 | 109.7° | 145.0° |
| C14 | C15 | N2 | H16 | 179.7° | 180.0° |
| C17 | C14 | C15 | N2 | 0.4° | 0.0° |
| C14 | C17 | C21 | C16 | 179.7° | 180.0° |
| C14 | C17 | C21 | C20 | 179.5° | 180.0° |
| C14 | C17 | C16 | N2 | 0.1° | 0.0° |
| C14 | C17 | C16 | C18 | 179.9° | 180.0° |
| C17 | C14 | C13 | H14 | 49.1° | 155.2° |
| C17 | C14 | C13 | H15 | 68.7° | 35.3° |
| C17 | C14 | C15 | H18 | 179.6° | 180.0° |
| C14 | C17 | C21 | H21 | 0.5° | 0.0° |
| C15 | N2 | C16 | C17 | 0.2° | 0.0° |
| C15 | N2 | C16 | H16 | 180.0° | 180.0° |
| C15 | N2 | C16 | C18 | 179.8° | 180.0° |
| C17 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C17 | C16 | N2 | 179.8° | 180.0° |
| C17 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C17 | C16 | C18 | 0.2° | 0.0° |
| C17 | C21 | C20 | H20 | 179.4° | 180.0° |
| C20 | C21 | C17 | C16 | 0.2° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.7° | 0.0° |
| C21 | C20 | C19 | H19 | 179.3° | 180.0° |
| C17 | C16 | N2 | C18 | 180.0° | 180.0° |
| C17 | C16 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C18 | CL1 | 180.0° | 180.0° |
| C17 | C16 | N2 | H16 | 179.8° | 180.0° |
| C16 | C17 | C21 | H21 | 179.8° | 180.0° |
| N2 | C16 | C18 | C19 | 179.9° | 180.0° |
| N2 | C16 | C18 | CL1 | 0.0° | 0.0° |
| C16 | N2 | C15 | H18 | 179.6° | 180.0° |
| C20 | C19 | C18 | C16 | 0.3° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | CL1 | 179.5° | 180.0° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C16 | C18 | C19 | CL1 | 179.8° | 180.0° |
| C18 | C16 | N2 | H16 | 0.2° | 0.0° |
| C16 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H20 | 179.3° | 180.0° |
| CL1 | C18 | C19 | H19 | 0.5° | 0.1° |
| H2 | C11 | H3 | H4 | 120.0° | 120.1° |
| H5 | C7 | C13 | H14 | 152.1° | 64.9° |
| H5 | C7 | C13 | H15 | 90.1° | 175.1° |
| H6 | C8 | C9 | H8 | 48.2° | 46.7° |
| H6 | C8 | C9 | H9 | 71.1° | 72.6° |
| H7 | C8 | C9 | H8 | 168.5° | 167.5° |
| H7 | C8 | C9 | H9 | 49.2° | 48.2° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H16 | N2 | C15 | H18 | 0.4° | 0.0° |
| H19 | C19 | C20 | H20 | 0.7° | 0.1° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
