A1CDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.54Å | 1.49Å | |
| C28 | N25 | sing | 1.48Å | 1.50Å | |
| C27 | C26 | sing | 1.54Å | 1.49Å | |
| N25 | C26 | sing | 1.48Å | 1.49Å | |
| N25 | C24 | sing | 1.39Å | 1.45Å | |
| C29 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| O31 | C30 | sing | 1.35Å | 1.35Å | Aromatic |
| O31 | C18 | sing | 1.35Å | 1.31Å | Aromatic |
| C30 | C20 | doub | 1.41Å | 1.37Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C21 | doub | 1.37Å | 1.40Å | Aromatic |
| C18 | C02 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.41Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.44Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C13 | O14 | sing | 1.36Å | 1.39Å | |
| C13 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.42Å | |
| C05 | S04 | sing | 1.76Å | 1.83Å | |
| C21 | F22 | sing | 1.35Å | 1.35Å | |
| O07 | C08 | sing | 1.43Å | 1.41Å | |
| O17 | S04 | doub | 1.42Å | 1.44Å | |
| N03 | S04 | sing | 1.66Å | 1.64Å | |
| S04 | O16 | doub | 1.42Å | 1.46Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| N03 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | N25 | 89.7° | 86.2° |
| C28 | C27 | C26 | 88.1° | 86.4° |
| C28 | C27 | H16 | 114.5° | 113.7° |
| C28 | C27 | H17 | 114.5° | 113.8° |
| C27 | C28 | H18 | 114.1° | 113.8° |
| C27 | C28 | H19 | 114.2° | 113.7° |
| C28 | N25 | C26 | 87.5° | 90.7° |
| C28 | N25 | C24 | 128.1° | 111.0° |
| N25 | C28 | H18 | 114.1° | 113.7° |
| N25 | C28 | H19 | 114.1° | 113.8° |
| C27 | C26 | N25 | 90.3° | 86.3° |
| C27 | C26 | H14 | 114.0° | 113.8° |
| C27 | C26 | H15 | 114.0° | 113.7° |
| C26 | C27 | H16 | 114.5° | 113.8° |
| C26 | C27 | H17 | 114.5° | 113.7° |
| C26 | N25 | C24 | 127.8° | 111.1° |
| N25 | C26 | H14 | 114.1° | 113.7° |
| N25 | C26 | H15 | 114.0° | 113.8° |
| N25 | C24 | C29 | 117.8° | 119.7° |
| N25 | C24 | C23 | 120.9° | 119.8° |
| C24 | C29 | C30 | 118.8° | 119.8° |
| C29 | C24 | C23 | 121.3° | 120.5° |
| C24 | C29 | H20 | 120.6° | 120.1° |
| C29 | C30 | O31 | 128.1° | 133.1° |
| C29 | C30 | C20 | 121.6° | 119.4° |
| C30 | C29 | H20 | 120.6° | 120.0° |
| C24 | C23 | C21 | 118.8° | 120.4° |
| C24 | C23 | H13 | 120.6° | 119.8° |
| C30 | O31 | C18 | 108.5° | 109.8° |
| O31 | C30 | C20 | 110.3° | 107.5° |
| O31 | C18 | C02 | 123.3° | 125.3° |
| O31 | C18 | C19 | 111.1° | 109.4° |
| C30 | C20 | C21 | 118.9° | 120.0° |
| C30 | C20 | C19 | 105.2° | 106.3° |
| O01 | C02 | C18 | 123.5° | 120.1° |
| O01 | C02 | N03 | 123.2° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.1° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | H7 | 119.9° | 119.9° |
| C11 | C12 | H8 | 119.8° | 119.9° |
| C11 | C10 | C06 | 119.1° | 120.1° |
| C11 | C10 | H6 | 120.5° | 120.0° |
| C10 | C11 | H7 | 119.9° | 119.9° |
| C12 | C13 | O14 | 121.2° | 120.0° |
| C12 | C13 | C05 | 119.5° | 120.0° |
| C13 | C12 | H8 | 119.8° | 120.0° |
| C10 | C06 | C05 | 120.6° | 120.0° |
| C10 | C06 | O07 | 119.5° | 120.0° |
| C06 | C10 | H6 | 120.5° | 120.0° |
| C23 | C21 | C20 | 120.6° | 119.8° |
| C23 | C21 | F22 | 119.1° | 120.1° |
| C21 | C23 | H13 | 120.6° | 119.8° |
| C02 | C18 | C19 | 125.5° | 125.3° |
| C18 | C02 | N03 | 113.1° | 120.0° |
| C18 | C19 | C20 | 104.9° | 107.0° |
| C18 | C19 | H12 | 127.6° | 126.5° |
| C02 | N03 | S04 | 117.8° | 120.0° |
| C02 | N03 | H21 | 121.1° | 120.0° |
| C15 | O14 | C13 | 117.4° | 117.0° |
| O14 | C15 | H9 | 109.5° | 109.5° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| O14 | C15 | H11 | 109.5° | 109.5° |
| C21 | C20 | C19 | 135.9° | 133.7° |
| C20 | C21 | F22 | 120.3° | 120.1° |
| C20 | C19 | H12 | 127.6° | 126.5° |
| C09 | C08 | O07 | 107.2° | 109.5° |
| C09 | C08 | H1 | 110.0° | 109.5° |
| C09 | C08 | H2 | 110.0° | 109.5° |
| C08 | C09 | H3 | 109.5° | 109.4° |
| C08 | C09 | H4 | 109.4° | 109.4° |
| C08 | C09 | H5 | 109.4° | 109.5° |
| O14 | C13 | C05 | 119.3° | 120.0° |
| C13 | C05 | C06 | 120.2° | 119.9° |
| C13 | C05 | S04 | 120.1° | 120.1° |
| C05 | C06 | O07 | 119.9° | 120.0° |
| C06 | C05 | S04 | 119.7° | 120.1° |
| C06 | O07 | C08 | 114.1° | 117.0° |
| C05 | S04 | O17 | 108.9° | 106.4° |
| C05 | S04 | N03 | 113.2° | 107.2° |
| C05 | S04 | O16 | 106.5° | 106.4° |
| O07 | C08 | H1 | 110.0° | 109.5° |
| O07 | C08 | H2 | 110.0° | 109.5° |
| O17 | S04 | N03 | 114.0° | 106.4° |
| O17 | S04 | O16 | 107.7° | 123.2° |
| N03 | S04 | O16 | 106.2° | 106.5° |
| S04 | N03 | H21 | 121.1° | 120.0° |
| H1 | C08 | H2 | 109.5° | 109.4° |
| H3 | C09 | H4 | 109.5° | 109.5° |
| H3 | C09 | H5 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 113.0° |
| H16 | C27 | H17 | 109.5° | 112.9° |
| H18 | C28 | H19 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | N25 | H18 | 116.5° | 114.3° |
| C27 | C28 | N25 | H19 | 116.5° | 114.3° |
| C28 | C27 | C26 | H16 | 116.2° | 114.4° |
| C28 | C27 | C26 | H17 | 116.2° | 114.5° |
| C27 | C28 | N25 | C26 | 15.8° | 24.6° |
| C27 | C28 | N25 | C24 | 154.0° | 137.6° |
| C28 | C27 | C26 | H14 | 132.6° | 138.0° |
| C28 | C27 | C26 | H15 | 100.6° | 90.7° |
| C28 | C27 | H16 | H17 | 130.2° | 131.7° |
| C27 | C28 | H18 | H19 | 129.4° | 131.7° |
| C28 | N25 | C26 | C24 | 138.4° | 112.8° |
| C28 | N25 | C24 | C29 | 26.4° | 143.8° |
| C28 | N25 | C24 | C23 | 152.2° | 36.2° |
| C28 | N25 | C26 | H14 | 132.4° | 139.0° |
| C28 | N25 | C26 | H15 | 100.8° | 89.7° |
| N25 | C28 | C27 | H16 | 100.4° | 138.0° |
| N25 | C28 | C27 | H17 | 132.0° | 90.7° |
| N25 | C28 | H18 | H19 | 129.4° | 131.7° |
| C27 | C26 | N25 | H14 | 116.6° | 114.4° |
| C27 | C26 | N25 | H15 | 116.6° | 114.3° |
| C27 | C26 | N25 | C24 | 154.2° | 137.4° |
| C27 | C26 | H14 | H15 | 129.1° | 131.7° |
| C26 | C27 | H16 | H17 | 130.2° | 131.5° |
| C26 | C27 | C28 | H18 | 100.7° | 90.6° |
| C26 | C27 | C28 | H19 | 132.3° | 138.0° |
| C26 | N25 | C24 | C29 | 148.9° | 44.6° |
| C26 | N25 | C24 | C23 | 29.6° | 135.5° |
| N25 | C26 | H14 | H15 | 129.1° | 131.6° |
| N25 | C26 | C27 | H16 | 100.2° | 138.0° |
| N25 | C26 | C27 | H17 | 132.2° | 90.8° |
| C26 | N25 | C28 | H18 | 100.7° | 89.7° |
| C26 | N25 | C28 | H19 | 132.3° | 138.9° |
| N25 | C24 | C29 | C23 | 178.5° | 179.9° |
| N25 | C24 | C29 | C30 | 178.9° | 180.0° |
| N25 | C24 | C23 | C21 | 178.2° | 179.9° |
| N25 | C24 | C23 | H13 | 1.8° | 0.0° |
| C24 | N25 | C26 | H14 | 89.2° | 108.2° |
| C24 | N25 | C26 | H15 | 37.6° | 23.1° |
| C24 | N25 | C28 | H18 | 37.5° | 23.2° |
| C24 | N25 | C28 | H19 | 89.4° | 108.1° |
| N25 | C24 | C29 | H20 | 1.1° | 0.0° |
| C24 | C29 | C30 | H20 | 180.0° | 179.9° |
| C24 | C29 | C30 | O31 | 178.9° | 179.6° |
| C24 | C29 | C30 | C20 | 0.3° | 0.1° |
| C29 | C24 | C23 | C21 | 0.3° | 0.0° |
| C29 | C24 | C23 | H13 | 179.7° | 180.0° |
| C30 | C29 | C24 | C23 | 0.3° | 0.1° |
| C29 | C30 | O31 | C20 | 179.3° | 179.7° |
| C29 | C30 | O31 | C18 | 180.0° | 179.8° |
| C29 | C30 | C20 | C21 | 0.4° | 0.1° |
| C29 | C30 | C20 | C19 | 179.4° | 180.0° |
| C24 | C23 | C21 | H13 | 180.0° | 180.0° |
| C24 | C23 | C21 | C20 | 1.0° | 0.0° |
| C24 | C23 | C21 | F22 | 179.6° | 180.0° |
| C23 | C24 | C29 | H20 | 179.7° | 180.0° |
| C30 | O31 | C18 | C02 | 177.6° | 179.8° |
| C30 | O31 | C18 | C19 | 1.1° | 0.5° |
| O31 | C30 | C20 | C21 | 179.7° | 179.7° |
| O31 | C30 | C20 | C19 | 0.1° | 0.3° |
| O31 | C30 | C29 | H20 | 1.1° | 0.3° |
| C18 | O31 | C30 | C20 | 0.7° | 0.4° |
| O31 | C18 | C02 | O01 | 5.2° | 179.4° |
| O31 | C18 | C02 | C19 | 176.1° | 179.7° |
| O31 | C18 | C02 | N03 | 180.0° | 0.3° |
| O31 | C18 | C19 | C20 | 1.0° | 0.3° |
| O31 | C18 | C19 | H12 | 179.0° | 179.7° |
| C30 | C20 | C21 | C23 | 1.0° | 0.0° |
| C30 | C20 | C19 | C18 | 0.5° | 0.0° |
| C30 | C20 | C21 | C19 | 179.7° | 180.0° |
| C30 | C20 | C21 | F22 | 179.6° | 180.0° |
| C30 | C20 | C19 | H12 | 179.4° | 180.0° |
| C20 | C30 | C29 | H20 | 179.7° | 180.0° |
| O01 | C02 | C18 | N03 | 174.8° | 179.7° |
| O01 | C02 | C18 | C19 | 170.9° | 0.3° |
| O01 | C02 | N03 | S04 | 2.2° | 0.3° |
| O01 | C02 | N03 | H21 | 177.8° | 179.7° |
| C12 | C11 | C10 | H7 | 180.0° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | C06 | 0.7° | 0.0° |
| C11 | C12 | C13 | O14 | 179.9° | 179.9° |
| C11 | C12 | C13 | C05 | 0.2° | 0.5° |
| C12 | C11 | C10 | H6 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C11 | C10 | C06 | H6 | 180.0° | 180.0° |
| C11 | C10 | C06 | C05 | 0.7° | 0.0° |
| C11 | C10 | C06 | O07 | 179.5° | 180.0° |
| C10 | C11 | C12 | H8 | 179.7° | 180.0° |
| C12 | C13 | O14 | C15 | 3.6° | 0.1° |
| C12 | C13 | O14 | C05 | 179.7° | 179.6° |
| C12 | C13 | C05 | C06 | 0.3° | 0.5° |
| C12 | C13 | C05 | S04 | 179.8° | 179.7° |
| C13 | C12 | C11 | H7 | 179.7° | 180.0° |
| C10 | C06 | C05 | C13 | 0.2° | 0.2° |
| C10 | C06 | C05 | O07 | 178.8° | 180.0° |
| C10 | C06 | C05 | S04 | 179.7° | 180.0° |
| C10 | C06 | O07 | C08 | 32.7° | 0.0° |
| C06 | C10 | C11 | H7 | 179.3° | 179.7° |
| C23 | C21 | C20 | F22 | 178.6° | 180.0° |
| C23 | C21 | C20 | C19 | 178.7° | 180.0° |
| C02 | C18 | C19 | C20 | 177.5° | 180.0° |
| C18 | C02 | N03 | S04 | 177.0° | 180.0° |
| C02 | C18 | C19 | H12 | 2.5° | 0.0° |
| C18 | C02 | N03 | H21 | 3.0° | 0.0° |
| C19 | C18 | C02 | N03 | 3.9° | 180.0° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C02 | N03 | S04 | C05 | 61.2° | 65.0° |
| C02 | N03 | S04 | O17 | 63.9° | 178.5° |
| C02 | N03 | S04 | H21 | 180.0° | 179.9° |
| C02 | N03 | S04 | O16 | 177.6° | 48.5° |
| C15 | O14 | C13 | C05 | 176.0° | 179.5° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| O14 | C15 | H9 | H11 | 120.0° | 120.1° |
| O14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C21 | C20 | C19 | H12 | 0.3° | 0.0° |
| C20 | C21 | C23 | H13 | 179.0° | 180.0° |
| C19 | C20 | C21 | F22 | 0.1° | 0.0° |
| C09 | C08 | O07 | C06 | 113.3° | 180.0° |
| C09 | C08 | O07 | H1 | 119.6° | 120.0° |
| C09 | C08 | O07 | H2 | 119.7° | 120.0° |
| C09 | C08 | H1 | H2 | 121.1° | 120.0° |
| C08 | C09 | H3 | H4 | 120.0° | 120.0° |
| C08 | C09 | H3 | H5 | 120.0° | 120.0° |
| C08 | C09 | H4 | H5 | 120.0° | 119.9° |
| O14 | C13 | C05 | C06 | 180.0° | 179.9° |
| O14 | C13 | C05 | S04 | 0.1° | 0.2° |
| O14 | C13 | C12 | H8 | 0.1° | 0.2° |
| C13 | O14 | C15 | H9 | 180.0° | 59.9° |
| C13 | O14 | C15 | H10 | 60.0° | 60.1° |
| C13 | O14 | C15 | H11 | 60.0° | 180.0° |
| C13 | C05 | C06 | S04 | 179.9° | 179.8° |
| C13 | C05 | C06 | O07 | 179.0° | 179.8° |
| C13 | C05 | S04 | O17 | 149.7° | 156.2° |
| C13 | C05 | S04 | N03 | 21.9° | 90.3° |
| C13 | C05 | S04 | O16 | 94.4° | 23.3° |
| C05 | C13 | C12 | H8 | 179.8° | 179.7° |
| C05 | C06 | O07 | C08 | 146.1° | 180.0° |
| C06 | C05 | S04 | O17 | 30.3° | 23.6° |
| C06 | C05 | S04 | N03 | 158.2° | 90.0° |
| C06 | C05 | S04 | O16 | 85.5° | 156.4° |
| C05 | C06 | C10 | H6 | 179.3° | 180.0° |
| O07 | C06 | C05 | S04 | 0.9° | 0.0° |
| C06 | O07 | C08 | H1 | 6.4° | 60.0° |
| C06 | O07 | C08 | H2 | 127.1° | 60.0° |
| O07 | C06 | C10 | H6 | 0.5° | 0.0° |
| C05 | S04 | O17 | N03 | 127.4° | 114.1° |
| C05 | S04 | O17 | O16 | 115.1° | 122.9° |
| C05 | S04 | N03 | O16 | 116.5° | 113.5° |
| C05 | S04 | N03 | H21 | 118.8° | 115.0° |
| F22 | C21 | C23 | H13 | 0.4° | 0.0° |
| O07 | C08 | H1 | H2 | 121.0° | 120.0° |
| O07 | C08 | C09 | H3 | 180.0° | 180.0° |
| O07 | C08 | C09 | H4 | 60.0° | 60.0° |
| O07 | C08 | C09 | H5 | 60.0° | 60.0° |
| O17 | S04 | N03 | O16 | 118.4° | 133.0° |
| O17 | S04 | N03 | H21 | 116.1° | 1.5° |
| O16 | S04 | N03 | H21 | 2.4° | 131.4° |
| H1 | C08 | C09 | H3 | 60.4° | 60.0° |
| H1 | C08 | C09 | H4 | 59.6° | 60.1° |
| H1 | C08 | C09 | H5 | 179.6° | 180.0° |
| H2 | C08 | C09 | H3 | 60.4° | 60.0° |
| H2 | C08 | C09 | H4 | 179.6° | 180.0° |
| H2 | C08 | C09 | H5 | 59.7° | 60.0° |
| H3 | C09 | H4 | H5 | 120.0° | 120.1° |
| H6 | C10 | C11 | H7 | 0.8° | 0.3° |
| H7 | C11 | C12 | H8 | 0.3° | 0.3° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H14 | C26 | C27 | H16 | 16.4° | 107.6° |
| H14 | C26 | C27 | H17 | 111.2° | 23.5° |
| H15 | C26 | C27 | H16 | 143.2° | 23.7° |
| H15 | C26 | C27 | H17 | 15.6° | 154.8° |
| H16 | C27 | C28 | H18 | 143.1° | 23.8° |
| H16 | C27 | C28 | H19 | 16.2° | 107.6° |
| H17 | C27 | C28 | H18 | 15.5° | 155.1° |
| H17 | C27 | C28 | H19 | 111.5° | 23.7° |
