VFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C20 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C07 | C12 | sing | 1.53Å | 1.59Å | |
| C10 | N09 | sing | 1.47Å | 1.47Å | |
| C08 | N09 | sing | 1.47Å | 1.47Å | |
| C17 | C12 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| N09 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | O18 | sing | 1.43Å | 1.40Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | 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 | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| O18 | H26 | sing | 0.97Å | 0.95Å | |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.7° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | C20 | 118.2° | 120.1° |
| O02 | C03 | C04 | 122.0° | 120.0° |
| C03 | C20 | C19 | 120.5° | 119.9° |
| C20 | C03 | C04 | 119.7° | 119.9° |
| C03 | C20 | H28 | 119.7° | 120.0° |
| C20 | C19 | C06 | 120.8° | 120.0° |
| C20 | C19 | H27 | 119.6° | 120.0° |
| C19 | C20 | H28 | 119.7° | 120.0° |
| C03 | C04 | C05 | 119.1° | 119.9° |
| C03 | C04 | H4 | 120.5° | 120.0° |
| C19 | C06 | C05 | 118.4° | 120.1° |
| C19 | C06 | C07 | 117.4° | 119.9° |
| C06 | C19 | H27 | 119.6° | 120.0° |
| C04 | C05 | C06 | 121.4° | 120.1° |
| C05 | C04 | H4 | 120.4° | 120.1° |
| C04 | C05 | H5 | 119.3° | 120.0° |
| C05 | C06 | C07 | 124.2° | 120.0° |
| C06 | C05 | H5 | 119.3° | 119.9° |
| C06 | C07 | C08 | 113.3° | 109.5° |
| C06 | C07 | C12 | 111.5° | 109.5° |
| C06 | C07 | H6 | 105.6° | 109.5° |
| C08 | C07 | C12 | 114.6° | 109.5° |
| C07 | C08 | N09 | 112.1° | 109.5° |
| C08 | C07 | H6 | 105.8° | 109.5° |
| C07 | C08 | H7 | 108.8° | 109.5° |
| C07 | C08 | H8 | 108.8° | 109.4° |
| C07 | C12 | C17 | 113.1° | 109.5° |
| C07 | C12 | O18 | 108.6° | 109.4° |
| C07 | C12 | C13 | 114.9° | 109.5° |
| C12 | C07 | H6 | 105.2° | 109.4° |
| C10 | N09 | C08 | 112.2° | 111.0° |
| C10 | N09 | C11 | 112.7° | 111.0° |
| N09 | C10 | H10 | 109.5° | 109.5° |
| N09 | C10 | H11 | 109.5° | 109.5° |
| N09 | C10 | H12 | 109.5° | 109.4° |
| C08 | N09 | C11 | 111.3° | 111.0° |
| N09 | C08 | H7 | 108.8° | 109.5° |
| N09 | C08 | H8 | 108.8° | 109.5° |
| C12 | C17 | C16 | 112.3° | 109.4° |
| C17 | C12 | O18 | 102.6° | 109.5° |
| C17 | C12 | C13 | 112.2° | 109.5° |
| C12 | C17 | H24 | 108.7° | 109.5° |
| C12 | C17 | H25 | 108.8° | 109.5° |
| C17 | C16 | C15 | 111.3° | 109.5° |
| C17 | C16 | H22 | 109.0° | 109.5° |
| C17 | C16 | H23 | 109.0° | 109.5° |
| C16 | C17 | H24 | 108.8° | 109.5° |
| C16 | C17 | H25 | 108.8° | 109.5° |
| N09 | C11 | H13 | 109.5° | 109.5° |
| N09 | C11 | H14 | 109.5° | 109.5° |
| N09 | C11 | H15 | 109.5° | 109.5° |
| O18 | C12 | C13 | 104.2° | 109.5° |
| C12 | O18 | H26 | 109.5° | 113.9° |
| C12 | C13 | C14 | 114.6° | 109.5° |
| C12 | C13 | H16 | 108.1° | 109.4° |
| C12 | C13 | H17 | 108.2° | 109.5° |
| C16 | C15 | C14 | 112.1° | 109.4° |
| C16 | C15 | H20 | 108.8° | 109.5° |
| C16 | C15 | H21 | 108.8° | 109.5° |
| C15 | C16 | H22 | 109.0° | 109.4° |
| C15 | C16 | H23 | 109.0° | 109.5° |
| C13 | C14 | C15 | 108.4° | 109.5° |
| C14 | C13 | H16 | 108.2° | 109.5° |
| C14 | C13 | H17 | 108.2° | 109.5° |
| C13 | C14 | H18 | 109.7° | 109.5° |
| C13 | C14 | H19 | 109.7° | 109.4° |
| C15 | C14 | H18 | 109.7° | 109.5° |
| C15 | C14 | H19 | 109.7° | 109.5° |
| C14 | C15 | H20 | 108.8° | 109.5° |
| C14 | C15 | H21 | 108.8° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.4° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.4° |
| H24 | C17 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C20 | 5.2° | 0.3° |
| C01 | O02 | C03 | C04 | 178.1° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C20 | C04 | 176.7° | 179.7° |
| O02 | C03 | C20 | C19 | 176.9° | 179.8° |
| O02 | C03 | C04 | C05 | 177.4° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H4 | 2.6° | 0.0° |
| O02 | C03 | C20 | H28 | 3.1° | 0.0° |
| C03 | C20 | C19 | H28 | 180.0° | 179.8° |
| C03 | C20 | C19 | C06 | 1.1° | 0.4° |
| C20 | C03 | C04 | C05 | 0.8° | 0.3° |
| C20 | C03 | C04 | H4 | 179.2° | 179.8° |
| C03 | C20 | C19 | H27 | 178.9° | 179.7° |
| C19 | C20 | C03 | C04 | 0.2° | 0.5° |
| C20 | C19 | C06 | H27 | 180.0° | 179.9° |
| C20 | C19 | C06 | C05 | 1.6° | 0.2° |
| C20 | C19 | C06 | C07 | 176.2° | 179.8° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | H5 | 179.8° | 180.0° |
| C04 | C03 | C20 | H28 | 179.8° | 179.7° |
| C19 | C06 | C05 | C04 | 1.0° | 0.0° |
| C19 | C06 | C05 | C07 | 177.7° | 180.0° |
| C19 | C06 | C07 | C08 | 133.9° | 60.1° |
| C19 | C06 | C07 | C12 | 95.1° | 60.0° |
| C19 | C06 | C05 | H5 | 179.0° | 180.0° |
| C19 | C06 | C07 | H6 | 18.6° | 179.9° |
| C06 | C19 | C20 | H28 | 179.0° | 179.8° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 176.7° | 180.0° |
| C05 | C06 | C07 | C08 | 48.4° | 120.0° |
| C05 | C06 | C07 | C12 | 82.6° | 120.0° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | H6 | 163.7° | 0.0° |
| C05 | C06 | C19 | H27 | 178.4° | 179.9° |
| C06 | C07 | C08 | C12 | 129.5° | 120.0° |
| C06 | C07 | C08 | H6 | 115.2° | 120.0° |
| C06 | C07 | C12 | H6 | 113.9° | 120.0° |
| C06 | C07 | C08 | N09 | 169.8° | 65.0° |
| C06 | C07 | C12 | C17 | 64.0° | 180.0° |
| C06 | C07 | C12 | O18 | 177.3° | 60.0° |
| C06 | C07 | C12 | C13 | 66.5° | 60.0° |
| C07 | C06 | C05 | H5 | 3.3° | 0.0° |
| C06 | C07 | C08 | H7 | 69.7° | 175.0° |
| C06 | C07 | C08 | H8 | 49.4° | 55.0° |
| C07 | C06 | C19 | H27 | 3.8° | 0.1° |
| C08 | C07 | C12 | H6 | 115.7° | 120.0° |
| C07 | C08 | N09 | C10 | 84.3° | 66.1° |
| C07 | C08 | N09 | H7 | 120.4° | 120.0° |
| C07 | C08 | N09 | H8 | 120.4° | 120.0° |
| C08 | C07 | C12 | C17 | 165.6° | 60.0° |
| C07 | C08 | N09 | C11 | 148.4° | 170.0° |
| C08 | C07 | C12 | O18 | 52.3° | 60.0° |
| C08 | C07 | C12 | C13 | 63.9° | 180.0° |
| C07 | C08 | H7 | H8 | 118.8° | 119.9° |
| C12 | C07 | C08 | N09 | 60.7° | 175.0° |
| C07 | C12 | C17 | O18 | 116.9° | 119.9° |
| C07 | C12 | C17 | C13 | 131.9° | 120.0° |
| C07 | C12 | C17 | C16 | 178.5° | 180.0° |
| C07 | C12 | O18 | C13 | 122.9° | 120.0° |
| C07 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C07 | C08 | H7 | 59.8° | 55.0° |
| C12 | C07 | C08 | H8 | 178.9° | 65.0° |
| C07 | C12 | C13 | H16 | 59.7° | 60.0° |
| C07 | C12 | C13 | H17 | 58.8° | 60.0° |
| C07 | C12 | C17 | H24 | 61.1° | 60.0° |
| C07 | C12 | C17 | H25 | 58.1° | 60.1° |
| C07 | C12 | O18 | H26 | 180.0° | 180.0° |
| C10 | N09 | C08 | C11 | 127.4° | 123.9° |
| C10 | N09 | C08 | H7 | 155.3° | 53.9° |
| C10 | N09 | C08 | H8 | 36.1° | 173.9° |
| N09 | C10 | H10 | H11 | 120.0° | 120.0° |
| N09 | C10 | H10 | H12 | 120.0° | 120.0° |
| N09 | C10 | H11 | H12 | 120.0° | 119.9° |
| C10 | N09 | C11 | H13 | 180.0° | 176.0° |
| C10 | N09 | C11 | H14 | 60.0° | 56.1° |
| C10 | N09 | C11 | H15 | 60.0° | 63.9° |
| N09 | C08 | C07 | H6 | 54.7° | 55.0° |
| N09 | C08 | H7 | H8 | 118.8° | 120.0° |
| C08 | N09 | C10 | H10 | 180.0° | 60.0° |
| C08 | N09 | C10 | H11 | 60.0° | 180.0° |
| C08 | N09 | C10 | H12 | 60.0° | 60.0° |
| C08 | N09 | C11 | H13 | 52.9° | 60.0° |
| C08 | N09 | C11 | H14 | 67.1° | 180.0° |
| C08 | N09 | C11 | H15 | 172.9° | 60.0° |
| C12 | C17 | C16 | H24 | 120.4° | 120.0° |
| C12 | C17 | C16 | H25 | 120.4° | 120.0° |
| C17 | C12 | O18 | C13 | 117.1° | 120.1° |
| C12 | C17 | C16 | C15 | 51.9° | 60.0° |
| C17 | C12 | C13 | C14 | 49.4° | 60.0° |
| C17 | C12 | C07 | H6 | 49.9° | 60.0° |
| C17 | C12 | C13 | H16 | 71.3° | 60.0° |
| C17 | C12 | C13 | H17 | 170.1° | 180.0° |
| C12 | C17 | C16 | H22 | 68.4° | 180.0° |
| C12 | C17 | C16 | H23 | 172.1° | 60.0° |
| C12 | C17 | H24 | H25 | 118.7° | 120.1° |
| C17 | C12 | O18 | H26 | 60.0° | 60.1° |
| C16 | C17 | C12 | O18 | 64.6° | 60.0° |
| C16 | C17 | C12 | C13 | 46.6° | 60.0° |
| C17 | C16 | C15 | H22 | 120.3° | 120.0° |
| C17 | C16 | C15 | H23 | 120.3° | 120.1° |
| C17 | C16 | C15 | C14 | 59.1° | 60.0° |
| C17 | C16 | C15 | H20 | 179.5° | 59.9° |
| C17 | C16 | C15 | H21 | 61.3° | 180.0° |
| C17 | C16 | H22 | H23 | 119.1° | 120.0° |
| C16 | C17 | H24 | H25 | 118.7° | 120.0° |
| C11 | N09 | C08 | H7 | 27.9° | 70.0° |
| C11 | N09 | C08 | H8 | 91.2° | 50.0° |
| C11 | N09 | C10 | H10 | 53.3° | 63.9° |
| C11 | N09 | C10 | H11 | 66.6° | 56.1° |
| C11 | N09 | C10 | H12 | 173.4° | 176.0° |
| N09 | C11 | H13 | H14 | 120.0° | 120.0° |
| N09 | C11 | H13 | H15 | 120.0° | 120.0° |
| N09 | C11 | H14 | H15 | 120.0° | 120.0° |
| O18 | C12 | C13 | C14 | 60.9° | 60.0° |
| O18 | C12 | C07 | H6 | 63.3° | 180.0° |
| O18 | C12 | C13 | H16 | 178.4° | 179.9° |
| O18 | C12 | C13 | H17 | 59.9° | 60.0° |
| O18 | C12 | C17 | H24 | 55.8° | 59.9° |
| O18 | C12 | C17 | H25 | 175.0° | 180.0° |
| C12 | C13 | C14 | H16 | 120.7° | 120.0° |
| C12 | C13 | C14 | H17 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 54.5° | 60.0° |
| C13 | C12 | C07 | H6 | 179.5° | 60.0° |
| C12 | C13 | H16 | H17 | 117.7° | 120.0° |
| C12 | C13 | C14 | H18 | 174.3° | 180.0° |
| C12 | C13 | C14 | H19 | 65.4° | 60.0° |
| C13 | C12 | C17 | H24 | 167.0° | 180.0° |
| C13 | C12 | C17 | H25 | 73.8° | 60.0° |
| C13 | C12 | O18 | H26 | 57.1° | 60.0° |
| C16 | C15 | C14 | C13 | 59.1° | 60.0° |
| C16 | C15 | C14 | H20 | 120.4° | 119.9° |
| C16 | C15 | C14 | H21 | 120.4° | 120.0° |
| C16 | C15 | C14 | H18 | 178.9° | 180.0° |
| C16 | C15 | C14 | H19 | 60.8° | 60.0° |
| C16 | C15 | H20 | H21 | 118.8° | 120.0° |
| C15 | C16 | H22 | H23 | 119.1° | 120.0° |
| C15 | C16 | C17 | H24 | 172.2° | 180.0° |
| C15 | C16 | C17 | H25 | 68.6° | 60.0° |
| C13 | C14 | C15 | H18 | 119.8° | 120.0° |
| C13 | C14 | C15 | H19 | 119.8° | 120.0° |
| C14 | C13 | H16 | H17 | 117.7° | 120.0° |
| C13 | C14 | H18 | H19 | 120.5° | 120.0° |
| C13 | C14 | C15 | H20 | 179.5° | 59.9° |
| C13 | C14 | C15 | H21 | 61.3° | 180.0° |
| C15 | C14 | C13 | H16 | 66.2° | 60.0° |
| C15 | C14 | C13 | H17 | 175.2° | 180.0° |
| C15 | C14 | H18 | H19 | 120.5° | 120.0° |
| C14 | C15 | H20 | H21 | 118.8° | 120.0° |
| C14 | C15 | C16 | H22 | 61.1° | 180.0° |
| C14 | C15 | C16 | H23 | 179.4° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H6 | C07 | C08 | H7 | 175.1° | 65.0° |
| H6 | C07 | C08 | H8 | 65.7° | 175.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | C14 | H18 | 53.6° | 60.0° |
| H16 | C13 | C14 | H19 | 173.9° | 180.0° |
| H17 | C13 | C14 | H18 | 64.9° | 60.0° |
| H17 | C13 | C14 | H19 | 55.4° | 60.0° |
| H18 | C14 | C15 | H20 | 60.7° | 60.1° |
| H18 | C14 | C15 | H21 | 58.5° | 60.0° |
| H19 | C14 | C15 | H20 | 59.6° | 179.9° |
| H19 | C14 | C15 | H21 | 178.8° | 60.0° |
| H20 | C15 | C16 | H22 | 59.2° | 60.1° |
| H20 | C15 | C16 | H23 | 60.2° | 180.0° |
| H21 | C15 | C16 | H22 | 178.4° | 60.0° |
| H21 | C15 | C16 | H23 | 59.0° | 59.9° |
| H22 | C16 | C17 | H24 | 52.0° | 60.0° |
| H22 | C16 | C17 | H25 | 171.1° | 60.0° |
| H23 | C16 | C17 | H24 | 67.5° | 60.0° |
| H23 | C16 | C17 | H25 | 51.7° | 180.0° |
| H27 | C19 | C20 | H28 | 1.0° | 0.1° |
