VKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | sing | 1.53Å | 1.48Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C24 | N29 | sing | 1.47Å | 1.48Å | |
| C24 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.54Å | 1.48Å | |
| C21 | N20 | sing | 1.48Å | 1.48Å | |
| N29 | C28 | sing | 1.47Å | 1.48Å | |
| C22 | O23 | sing | 1.43Å | 1.39Å | |
| C22 | C30 | sing | 1.54Å | 1.46Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| N20 | C02 | sing | 1.35Å | 1.45Å | |
| N20 | C30 | sing | 1.48Å | 1.49Å | |
| C02 | C03 | sing | 1.47Å | 1.54Å | |
| F19 | C18 | sing | 1.35Å | 1.37Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.46Å | |
| N11 | C12 | sing | 1.40Å | 1.46Å | |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | F09 | sing | 1.35Å | 1.37Å | |
| C06 | F07 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | I16 | sing | 2.09Å | 2.12Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| N29 | H7 | sing | 1.01Å | 1.00Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| N11 | H21 | sing | 0.97Å | 1.00Å | |
| O23 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 112.5° | 109.2° |
| C25 | C26 | C27 | 113.4° | 109.2° |
| C26 | C25 | H1 | 108.7° | 109.5° |
| C26 | C25 | H2 | 108.7° | 109.5° |
| C25 | C26 | H3 | 108.5° | 109.5° |
| C25 | C26 | H4 | 108.5° | 109.4° |
| C25 | C24 | N29 | 113.7° | 109.5° |
| C25 | C24 | C22 | 111.5° | 109.5° |
| C24 | C25 | H1 | 108.7° | 109.5° |
| C24 | C25 | H2 | 108.7° | 109.5° |
| C25 | C24 | H18 | 107.7° | 109.5° |
| C26 | C27 | C28 | 113.2° | 109.3° |
| C27 | C26 | H3 | 108.5° | 109.5° |
| C27 | C26 | H4 | 108.5° | 109.5° |
| C26 | C27 | H5 | 108.5° | 109.5° |
| C26 | C27 | H6 | 108.5° | 109.5° |
| C27 | C28 | N29 | 111.4° | 109.5° |
| C28 | C27 | H5 | 108.5° | 109.5° |
| C28 | C27 | H6 | 108.5° | 109.5° |
| C27 | C28 | H19 | 109.0° | 109.4° |
| C27 | C28 | H20 | 109.0° | 109.4° |
| N29 | C24 | C22 | 107.5° | 109.5° |
| C24 | N29 | C28 | 113.9° | 111.2° |
| C24 | N29 | H7 | 108.3° | 111.0° |
| N29 | C24 | H18 | 108.4° | 109.5° |
| C24 | C22 | C21 | 114.2° | 113.7° |
| C24 | C22 | O23 | 116.3° | 113.0° |
| C24 | C22 | C30 | 110.6° | 113.9° |
| C22 | C24 | H18 | 107.9° | 109.4° |
| C22 | C21 | N20 | 88.4° | 86.1° |
| C21 | C22 | O23 | 111.6° | 113.8° |
| C21 | C22 | C30 | 90.7° | 86.3° |
| C22 | C21 | H16 | 114.4° | 113.8° |
| C22 | C21 | H17 | 114.5° | 113.8° |
| C21 | N20 | C02 | 135.2° | 134.5° |
| C21 | N20 | C30 | 89.7° | 90.9° |
| N20 | C21 | H16 | 114.4° | 113.7° |
| N20 | C21 | H17 | 114.5° | 113.8° |
| C28 | N29 | H7 | 108.3° | 111.1° |
| N29 | C28 | H19 | 109.0° | 109.5° |
| N29 | C28 | H20 | 109.0° | 109.5° |
| O23 | C22 | C30 | 110.7° | 113.7° |
| C22 | O23 | H22 | 109.5° | 114.0° |
| C22 | C30 | N20 | 89.1° | 86.3° |
| C22 | C30 | H9 | 114.3° | 113.7° |
| C22 | C30 | H10 | 114.3° | 113.8° |
| O01 | C02 | N20 | 117.5° | 120.0° |
| O01 | C02 | C03 | 120.8° | 120.0° |
| C02 | N20 | C30 | 135.1° | 134.6° |
| N20 | C02 | C03 | 121.7° | 120.0° |
| N20 | C30 | H9 | 114.3° | 113.8° |
| N20 | C30 | H10 | 114.3° | 113.8° |
| C02 | C03 | C04 | 119.8° | 120.2° |
| C02 | C03 | C10 | 120.7° | 120.2° |
| F19 | C18 | C12 | 119.9° | 120.1° |
| F19 | C18 | C17 | 120.4° | 120.0° |
| C04 | C03 | C10 | 119.6° | 119.7° |
| C03 | C04 | C05 | 121.5° | 120.0° |
| C03 | C04 | H14 | 119.2° | 120.0° |
| C03 | C10 | N11 | 118.8° | 120.2° |
| C03 | C10 | C08 | 118.8° | 119.6° |
| C10 | N11 | C12 | 123.4° | 119.9° |
| N11 | C10 | C08 | 122.3° | 120.2° |
| C10 | N11 | H21 | 118.3° | 120.0° |
| N11 | C12 | C18 | 120.9° | 120.1° |
| N11 | C12 | C13 | 120.0° | 120.1° |
| C12 | N11 | H21 | 118.3° | 120.0° |
| C04 | C05 | C06 | 119.4° | 120.4° |
| C05 | C04 | H14 | 119.2° | 120.0° |
| C04 | C05 | H15 | 120.3° | 119.8° |
| C12 | C18 | C17 | 119.8° | 119.9° |
| C18 | C12 | C13 | 119.1° | 119.8° |
| C18 | C17 | C15 | 120.2° | 120.0° |
| C18 | C17 | H13 | 119.9° | 120.0° |
| C10 | C08 | C06 | 120.8° | 120.0° |
| C10 | C08 | F09 | 121.2° | 120.0° |
| C12 | C13 | C14 | 121.7° | 120.0° |
| C12 | C13 | H11 | 119.2° | 120.0° |
| C17 | C15 | C14 | 119.7° | 120.2° |
| C17 | C15 | I16 | 123.0° | 119.9° |
| C15 | C17 | H13 | 119.9° | 120.0° |
| C05 | C06 | C08 | 119.9° | 120.4° |
| C05 | C06 | F07 | 119.2° | 119.9° |
| C06 | C05 | H15 | 120.3° | 119.8° |
| C06 | C08 | F09 | 118.0° | 120.0° |
| C08 | C06 | F07 | 120.9° | 119.8° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C14 | C13 | H11 | 119.2° | 120.0° |
| C13 | C14 | H12 | 120.2° | 119.9° |
| C14 | C15 | I16 | 117.3° | 119.9° |
| C15 | C14 | H12 | 120.2° | 120.0° |
| H1 | C25 | H2 | 109.4° | 109.6° |
| H3 | C26 | H4 | 109.5° | 109.6° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.5° | 113.0° |
| H16 | C21 | H17 | 109.4° | 113.0° |
| H19 | C28 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H1 | 120.5° | 119.9° |
| C26 | C25 | C24 | H2 | 120.5° | 119.9° |
| C25 | C26 | C27 | H3 | 120.6° | 119.9° |
| C25 | C26 | C27 | H4 | 120.6° | 119.8° |
| C25 | C26 | C27 | C28 | 51.3° | 57.7° |
| C26 | C25 | C24 | N29 | 47.5° | 59.2° |
| C26 | C25 | C24 | C22 | 74.2° | 179.2° |
| C26 | C25 | H1 | H2 | 118.6° | 120.1° |
| C25 | C26 | H3 | H4 | 118.2° | 120.1° |
| C25 | C26 | C27 | H5 | 69.3° | 177.6° |
| C25 | C26 | C27 | H6 | 171.9° | 62.2° |
| C26 | C25 | C24 | H18 | 167.6° | 60.8° |
| C24 | C25 | C26 | C27 | 48.1° | 57.7° |
| C25 | C24 | N29 | C22 | 123.9° | 120.0° |
| C25 | C24 | N29 | H18 | 119.7° | 120.0° |
| C25 | C24 | C22 | H18 | 118.1° | 120.0° |
| C25 | C24 | C22 | C21 | 80.4° | 65.0° |
| C25 | C24 | N29 | C28 | 49.8° | 61.8° |
| C25 | C24 | C22 | O23 | 51.7° | 66.6° |
| C25 | C24 | C22 | C30 | 179.1° | 161.7° |
| C24 | C25 | H1 | H2 | 118.6° | 120.1° |
| C24 | C25 | C26 | H3 | 168.7° | 62.3° |
| C24 | C25 | C26 | H4 | 72.5° | 177.5° |
| C25 | C24 | N29 | H7 | 170.5° | 62.4° |
| C26 | C27 | C28 | H5 | 120.5° | 120.0° |
| C26 | C27 | C28 | H6 | 120.6° | 119.9° |
| C26 | C27 | C28 | N29 | 51.9° | 59.2° |
| C27 | C26 | C25 | H1 | 168.6° | 62.3° |
| C27 | C26 | C25 | H2 | 72.3° | 177.6° |
| C27 | C26 | H3 | H4 | 118.2° | 120.2° |
| C26 | C27 | H5 | H6 | 118.3° | 120.1° |
| C26 | C27 | C28 | H19 | 172.2° | 60.8° |
| C26 | C27 | C28 | H20 | 68.4° | 179.2° |
| C27 | C28 | N29 | C24 | 51.5° | 61.8° |
| C27 | C28 | N29 | H19 | 120.3° | 120.0° |
| C27 | C28 | N29 | H20 | 120.3° | 120.0° |
| C28 | C27 | C26 | H3 | 171.9° | 62.3° |
| C28 | C27 | C26 | H4 | 69.3° | 177.5° |
| C28 | C27 | H5 | H6 | 118.3° | 120.1° |
| C27 | C28 | N29 | H7 | 172.1° | 62.4° |
| C27 | C28 | H19 | H20 | 119.1° | 119.9° |
| N29 | C24 | C22 | H18 | 116.7° | 120.0° |
| N29 | C24 | C22 | C21 | 154.4° | 175.0° |
| C24 | N29 | C28 | H7 | 120.7° | 124.1° |
| N29 | C24 | C22 | O23 | 73.5° | 53.4° |
| N29 | C24 | C22 | C30 | 53.9° | 78.3° |
| N29 | C24 | C25 | H1 | 167.9° | 60.8° |
| N29 | C24 | C25 | H2 | 73.0° | 179.1° |
| C24 | N29 | C28 | H19 | 171.7° | 58.2° |
| C24 | N29 | C28 | H20 | 68.8° | 178.2° |
| C24 | C22 | C21 | O23 | 134.4° | 131.2° |
| C24 | C22 | C21 | C30 | 113.0° | 114.5° |
| C24 | C22 | C21 | N20 | 101.9° | 138.1° |
| C22 | C24 | N29 | C28 | 74.0° | 178.2° |
| C24 | C22 | O23 | C30 | 127.3° | 131.8° |
| C24 | C22 | C30 | N20 | 105.2° | 138.0° |
| C22 | C24 | C25 | H1 | 46.2° | 59.3° |
| C22 | C24 | C25 | H2 | 165.3° | 60.9° |
| C22 | C24 | N29 | H7 | 46.6° | 57.6° |
| C24 | C22 | C30 | H9 | 11.2° | 23.6° |
| C24 | C22 | C30 | H10 | 138.4° | 107.6° |
| C24 | C22 | C21 | H16 | 141.9° | 107.6° |
| C24 | C22 | C21 | H17 | 14.4° | 23.8° |
| C24 | C22 | O23 | H22 | 180.0° | 178.1° |
| C22 | C21 | N20 | H16 | 116.2° | 114.3° |
| C22 | C21 | N20 | H17 | 116.3° | 114.4° |
| C21 | C22 | O23 | C30 | 99.4° | 96.7° |
| C22 | C21 | N20 | C02 | 168.9° | 155.4° |
| C22 | C21 | N20 | C30 | 10.9° | 24.7° |
| C21 | C22 | C30 | H9 | 127.4° | 90.7° |
| C21 | C22 | C30 | H10 | 105.3° | 138.0° |
| C22 | C21 | H16 | H17 | 130.0° | 131.8° |
| C21 | C22 | C24 | H18 | 37.7° | 55.0° |
| C21 | C22 | O23 | H22 | 46.7° | 50.4° |
| N20 | C21 | C22 | O23 | 123.8° | 90.7° |
| C21 | N20 | C02 | O01 | 0.3° | 5.2° |
| C21 | N20 | C02 | C30 | 179.7° | 179.9° |
| C21 | N20 | C02 | C03 | 179.6° | 174.9° |
| C21 | N20 | C30 | H9 | 127.4° | 89.7° |
| C21 | N20 | C30 | H10 | 105.3° | 139.0° |
| N20 | C21 | H16 | H17 | 130.0° | 131.7° |
| N29 | C28 | C27 | H5 | 68.7° | 179.2° |
| N29 | C28 | C27 | H6 | 172.4° | 60.8° |
| C28 | N29 | C24 | H18 | 169.6° | 58.2° |
| N29 | C28 | H19 | H20 | 119.2° | 120.1° |
| O23 | C22 | C30 | N20 | 124.5° | 90.7° |
| O23 | C22 | C30 | H9 | 119.2° | 154.9° |
| O23 | C22 | C30 | H10 | 8.1° | 23.7° |
| O23 | C22 | C21 | H16 | 7.5° | 23.5° |
| O23 | C22 | C21 | H17 | 120.0° | 155.0° |
| O23 | C22 | C24 | H18 | 169.8° | 173.4° |
| C22 | C30 | N20 | C02 | 168.7° | 155.4° |
| C22 | C30 | N20 | H9 | 116.4° | 114.3° |
| C22 | C30 | N20 | H10 | 116.4° | 114.4° |
| C22 | C30 | H9 | H10 | 129.7° | 131.7° |
| C30 | C22 | C21 | H16 | 105.1° | 137.9° |
| C30 | C22 | C21 | H17 | 127.4° | 90.7° |
| C30 | C22 | C24 | H18 | 62.8° | 41.7° |
| C30 | C22 | O23 | H22 | 52.7° | 46.3° |
| O01 | C02 | N20 | C03 | 179.9° | 179.9° |
| O01 | C02 | N20 | C30 | 180.0° | 174.9° |
| O01 | C02 | C03 | C04 | 150.8° | 173.0° |
| O01 | C02 | C03 | C10 | 29.2° | 7.0° |
| N20 | C02 | C03 | C04 | 29.1° | 7.1° |
| N20 | C02 | C03 | C10 | 150.9° | 172.9° |
| C02 | N20 | C30 | H9 | 52.4° | 90.3° |
| C02 | N20 | C30 | H10 | 74.9° | 41.0° |
| C02 | N20 | C21 | H16 | 74.8° | 41.1° |
| C02 | N20 | C21 | H17 | 52.7° | 90.2° |
| C30 | N20 | C02 | C03 | 0.1° | 5.1° |
| N20 | C30 | H9 | H10 | 129.7° | 131.7° |
| C30 | N20 | C21 | H16 | 105.3° | 138.9° |
| C30 | N20 | C21 | H17 | 127.2° | 89.7° |
| C02 | C03 | C04 | C10 | 179.9° | 180.0° |
| C02 | C03 | C10 | N11 | 0.2° | 0.4° |
| C02 | C03 | C04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C10 | C08 | 179.7° | 180.0° |
| C02 | C03 | C04 | H14 | 0.2° | 0.0° |
| F19 | C18 | C12 | N11 | 0.7° | 0.2° |
| F19 | C18 | C12 | C17 | 179.7° | 179.9° |
| F19 | C18 | C12 | C13 | 179.1° | 180.0° |
| F19 | C18 | C17 | C15 | 179.8° | 179.9° |
| F19 | C18 | C17 | H13 | 0.2° | 0.1° |
| C04 | C03 | C10 | N11 | 179.7° | 179.7° |
| C03 | C04 | C05 | H14 | 180.0° | 179.9° |
| C04 | C03 | C10 | C08 | 0.3° | 0.1° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C05 | H15 | 179.7° | 180.0° |
| C03 | C10 | N11 | C08 | 179.4° | 179.6° |
| C03 | C10 | N11 | C12 | 132.4° | 100.8° |
| C10 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C10 | C08 | C06 | 0.8° | 0.1° |
| C03 | C10 | C08 | F09 | 179.9° | 180.0° |
| C10 | C03 | C04 | H14 | 179.7° | 180.0° |
| C03 | C10 | N11 | H21 | 47.6° | 79.3° |
| C10 | N11 | C12 | H21 | 180.0° | 179.9° |
| C10 | N11 | C12 | C18 | 177.2° | 178.1° |
| C10 | N11 | C12 | C13 | 3.0° | 2.0° |
| N11 | C10 | C08 | C06 | 179.7° | 179.7° |
| N11 | C10 | C08 | F09 | 0.4° | 0.4° |
| N11 | C12 | C18 | C13 | 179.8° | 179.8° |
| N11 | C12 | C18 | C17 | 179.5° | 179.7° |
| C12 | N11 | C10 | C08 | 48.2° | 79.6° |
| N11 | C12 | C13 | C14 | 178.7° | 179.7° |
| N11 | C12 | C13 | H11 | 1.3° | 0.2° |
| C04 | C05 | C06 | H15 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 0.3° | 0.1° |
| C04 | C05 | C06 | F07 | 179.8° | 179.9° |
| C12 | C18 | C17 | C15 | 0.1° | 0.1° |
| C18 | C12 | C13 | C14 | 1.5° | 0.1° |
| C18 | C12 | C13 | H11 | 178.5° | 180.0° |
| C12 | C18 | C17 | H13 | 179.9° | 180.0° |
| C18 | C12 | N11 | H21 | 2.8° | 2.0° |
| C17 | C18 | C12 | C13 | 0.6° | 0.1° |
| C18 | C17 | C15 | H13 | 180.0° | 179.9° |
| C18 | C17 | C15 | C14 | 0.1° | 0.1° |
| C18 | C17 | C15 | I16 | 180.0° | 179.9° |
| C10 | C08 | C06 | C05 | 0.9° | 0.1° |
| C10 | C08 | C06 | F09 | 179.3° | 180.0° |
| C10 | C08 | C06 | F07 | 179.7° | 179.9° |
| C08 | C10 | N11 | H21 | 131.8° | 100.3° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C12 | C13 | C14 | H12 | 178.5° | 180.0° |
| C13 | C12 | N11 | H21 | 177.0° | 177.9° |
| C17 | C15 | C14 | C13 | 0.7° | 0.1° |
| C17 | C15 | C14 | I16 | 180.0° | 179.9° |
| C17 | C15 | C14 | H12 | 179.3° | 179.9° |
| C05 | C06 | C08 | F07 | 179.4° | 180.0° |
| C05 | C06 | C08 | F09 | 179.8° | 180.0° |
| C06 | C05 | C04 | H14 | 179.8° | 180.0° |
| C08 | C06 | C05 | H15 | 179.7° | 180.0° |
| F09 | C08 | C06 | F07 | 0.4° | 0.0° |
| F07 | C06 | C05 | H15 | 0.2° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | I16 | 179.2° | 180.0° |
| C15 | C14 | C13 | H11 | 178.5° | 180.0° |
| C14 | C15 | C17 | H13 | 179.9° | 180.0° |
| I16 | C15 | C14 | H12 | 0.8° | 0.0° |
| I16 | C15 | C17 | H13 | 0.0° | 0.1° |
| H1 | C25 | C26 | H3 | 70.8° | 177.8° |
| H1 | C25 | C26 | H4 | 48.0° | 57.6° |
| H1 | C25 | C24 | H18 | 72.0° | 179.2° |
| H2 | C25 | C26 | H3 | 48.3° | 57.7° |
| H2 | C25 | C26 | H4 | 167.1° | 62.5° |
| H2 | C25 | C24 | H18 | 47.1° | 59.1° |
| H3 | C26 | C27 | H5 | 51.3° | 57.7° |
| H3 | C26 | C27 | H6 | 67.5° | 177.8° |
| H4 | C26 | C27 | H5 | 170.1° | 62.5° |
| H4 | C26 | C27 | H6 | 51.3° | 57.6° |
| H5 | C27 | C28 | H19 | 51.6° | 59.1° |
| H5 | C27 | C28 | H20 | 171.0° | 60.8° |
| H6 | C27 | C28 | H19 | 67.3° | 179.2° |
| H6 | C27 | C28 | H20 | 52.2° | 59.3° |
| H7 | N29 | C24 | H18 | 69.8° | 177.6° |
| H7 | N29 | C28 | H19 | 67.6° | 177.7° |
| H7 | N29 | C28 | H20 | 51.9° | 57.6° |
| H11 | C13 | C14 | H12 | 1.5° | 0.0° |
| H14 | C04 | C05 | H15 | 0.2° | 0.1° |
