1AK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | CL1 | sing | 1.74Å | 1.71Å | |
| C02 | C01 | doub | 1.38Å | 1.46Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.39Å | 1.44Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | N08 | sing | 1.40Å | 1.50Å | |
| N08 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
| N08 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C28 | C09 | sing | 1.48Å | 1.55Å | |
| C09 | N10 | doub | 1.32Å | 1.36Å | Aromatic |
| N10 | N11 | sing | 1.28Å | 1.37Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.51Å | |
| C13 | C14 | doub | 1.35Å | 1.33Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.46Å | 1.49Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O27 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | N16 | sing | 1.29Å | 1.38Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.52Å | |
| O27 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C24 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | C22 | sing | 1.43Å | 1.50Å | |
| C23 | C22 | doub | 1.40Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N26 | C25 | trip | 1.14Å | 1.13Å | |
| C29 | C28 | doub | 1.40Å | 1.35Å | Aromatic |
| C28 | N33 | sing | 1.33Å | 1.34Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| S34 | C31 | sing | 1.76Å | 1.77Å | |
| C31 | C32 | sing | 1.38Å | 1.36Å | Aromatic |
| C32 | N33 | doub | 1.32Å | 1.34Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C37 | S34 | sing | 1.81Å | 1.79Å | |
| O35 | S34 | doub | 1.42Å | 1.47Å | |
| S34 | O36 | doub | 1.42Å | 1.40Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C06 | C01 | 120.1° | 120.1° |
| CL1 | C06 | C05 | 120.0° | 120.0° |
| C02 | C01 | C06 | 120.2° | 120.1° |
| C02 | C01 | H01 | 119.9° | 120.0° |
| C01 | C02 | C03 | 119.5° | 120.2° |
| C01 | C02 | H02 | 120.3° | 120.0° |
| C06 | C01 | H01 | 119.9° | 119.9° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C03 | C02 | H02 | 120.3° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H03 | 120.0° | 120.0° |
| C04 | C03 | H03 | 120.0° | 119.9° |
| C03 | C04 | C05 | 120.3° | 120.0° |
| C03 | C04 | H04 | 119.9° | 120.0° |
| C05 | C04 | H04 | 119.8° | 120.0° |
| C04 | C05 | C06 | 120.1° | 119.8° |
| C04 | C05 | N08 | 119.5° | 120.1° |
| C06 | C05 | N08 | 120.5° | 120.1° |
| C05 | N08 | C09 | 125.9° | 127.2° |
| C05 | N08 | C12 | 127.9° | 127.2° |
| C09 | N08 | C12 | 106.2° | 105.7° |
| N08 | C09 | C28 | 128.0° | 126.4° |
| N08 | C09 | N10 | 108.3° | 107.3° |
| N08 | C12 | N11 | 108.3° | 107.1° |
| N08 | C12 | C13 | 127.7° | 126.5° |
| C28 | C09 | N10 | 123.7° | 126.4° |
| C09 | C28 | C29 | 119.6° | 119.7° |
| C09 | C28 | N33 | 118.5° | 119.7° |
| C09 | N10 | N11 | 108.7° | 110.1° |
| N10 | N11 | C12 | 108.6° | 109.9° |
| N11 | C12 | C13 | 124.0° | 126.5° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C14 | C13 | H13 | 120.3° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | O27 | 124.4° | 126.3° |
| C14 | C15 | N16 | 127.4° | 126.3° |
| O27 | C15 | N16 | 108.1° | 107.4° |
| C15 | O27 | C18 | 108.0° | 106.3° |
| C15 | N16 | N17 | 107.8° | 109.3° |
| N16 | N17 | C18 | 108.1° | 109.4° |
| N17 | C18 | C19 | 127.8° | 126.2° |
| N17 | C18 | O27 | 108.0° | 107.5° |
| C19 | C18 | O27 | 124.1° | 126.3° |
| C18 | C19 | C24 | 118.7° | 119.9° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C24 | C19 | C20 | 119.9° | 120.0° |
| C19 | C24 | C23 | 120.3° | 120.0° |
| C19 | C24 | H24 | 119.9° | 120.1° |
| C19 | C20 | C21 | 119.5° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| C20 | C21 | C22 | 120.2° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C25 | 120.5° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C25 | C22 | C23 | 119.2° | 120.0° |
| C22 | C25 | N26 | 179.7° | 179.9° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | H24 | 119.9° | 119.9° |
| C29 | C28 | N33 | 121.8° | 120.5° |
| C28 | C29 | C30 | 118.3° | 119.0° |
| C28 | C29 | H29 | 120.8° | 120.5° |
| C28 | N33 | C32 | 120.8° | 121.6° |
| C30 | C29 | H29 | 120.8° | 120.4° |
| C29 | C30 | C31 | 118.2° | 118.6° |
| C29 | C30 | H30 | 120.9° | 120.7° |
| C31 | C30 | H30 | 120.9° | 120.7° |
| C30 | C31 | S34 | 120.2° | 120.3° |
| C30 | C31 | C32 | 120.7° | 119.4° |
| S34 | C31 | C32 | 119.1° | 120.3° |
| C31 | S34 | C37 | 112.0° | 104.4° |
| C31 | S34 | O35 | 111.1° | 104.3° |
| C31 | S34 | O36 | 110.1° | 104.2° |
| C31 | C32 | N33 | 120.2° | 120.9° |
| C31 | C32 | H32 | 119.9° | 119.5° |
| N33 | C32 | H32 | 119.9° | 119.5° |
| C37 | S34 | O35 | 111.5° | 110.6° |
| C37 | S34 | O36 | 111.0° | 110.5° |
| S34 | C37 | H37 | 109.5° | 109.5° |
| S34 | C37 | H37A | 109.5° | 109.4° |
| S34 | C37 | H37B | 109.4° | 109.5° |
| O35 | S34 | O36 | 100.8° | 121.1° |
| H37 | C37 | H37A | 109.5° | 109.5° |
| H37 | C37 | H37B | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C06 | C01 | C02 | 180.0° | 179.7° |
| CL1 | C06 | C01 | C05 | 179.9° | 179.6° |
| CL1 | C06 | C01 | H01 | 0.0° | 0.0° |
| CL1 | C06 | C05 | C04 | 179.8° | 179.7° |
| CL1 | C06 | C05 | N08 | 0.5° | 0.4° |
| C02 | C01 | C06 | H01 | 180.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H03 | 179.9° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C06 | C01 | C02 | H02 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C01 | C06 | C05 | N08 | 179.6° | 180.0° |
| H01 | C01 | C02 | C03 | 180.0° | 179.7° |
| H01 | C01 | C02 | H02 | 0.0° | 0.3° |
| H01 | C01 | C06 | C05 | 179.9° | 179.7° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H04 | 179.8° | 180.0° |
| H02 | C02 | C03 | C04 | 179.9° | 180.0° |
| H02 | C02 | C03 | H03 | 0.1° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | C05 | N08 | 179.7° | 180.0° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| H03 | C03 | C04 | H04 | 0.2° | 0.1° |
| C04 | C05 | C06 | N08 | 179.4° | 179.9° |
| C04 | C05 | N08 | C09 | 106.5° | 90.0° |
| C04 | C05 | N08 | C12 | 73.4° | 90.3° |
| H04 | C04 | C05 | C06 | 179.7° | 179.9° |
| H04 | C04 | C05 | N08 | 0.3° | 0.1° |
| C06 | C05 | N08 | C09 | 72.9° | 90.1° |
| C06 | C05 | N08 | C12 | 107.2° | 89.6° |
| C05 | N08 | C09 | C12 | 179.9° | 179.8° |
| C05 | N08 | C09 | C28 | 0.3° | 0.0° |
| C05 | N08 | C09 | N10 | 179.8° | 180.0° |
| C05 | N08 | C12 | N11 | 179.8° | 179.9° |
| C05 | N08 | C12 | C13 | 0.2° | 0.0° |
| N08 | C09 | C28 | N10 | 179.4° | 180.0° |
| N08 | C09 | N10 | N11 | 0.1° | 0.1° |
| C09 | N08 | C12 | N11 | 0.2° | 0.3° |
| C09 | N08 | C12 | C13 | 179.8° | 179.8° |
| N08 | C09 | C28 | C29 | 57.3° | 179.8° |
| N08 | C09 | C28 | N33 | 124.1° | 0.1° |
| C12 | N08 | C09 | C28 | 179.7° | 179.8° |
| C12 | N08 | C09 | N10 | 0.2° | 0.2° |
| N08 | C12 | N11 | N10 | 0.1° | 0.4° |
| N08 | C12 | N11 | C13 | 179.6° | 179.9° |
| N08 | C12 | C13 | C14 | 135.9° | 180.0° |
| N08 | C12 | C13 | H13 | 44.1° | 0.0° |
| C28 | C09 | N10 | N11 | 179.6° | 179.9° |
| C09 | C28 | C29 | N33 | 178.5° | 179.7° |
| C09 | C28 | C29 | C30 | 179.3° | 180.0° |
| C09 | C28 | C29 | H29 | 0.7° | 0.0° |
| C09 | C28 | N33 | C32 | 179.0° | 179.7° |
| C09 | N10 | N11 | C12 | 0.0° | 0.3° |
| N10 | C09 | C28 | C29 | 122.1° | 0.3° |
| N10 | C09 | C28 | N33 | 56.5° | 180.0° |
| N10 | N11 | C12 | C13 | 179.7° | 179.7° |
| N11 | C12 | C13 | C14 | 43.7° | 0.1° |
| N11 | C12 | C13 | H13 | 136.3° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 173.6° | 180.0° |
| C12 | C13 | C14 | H14 | 6.4° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | O27 | 44.0° | 179.7° |
| C13 | C14 | C15 | N16 | 135.8° | 0.0° |
| H13 | C13 | C14 | C15 | 6.4° | 0.0° |
| H13 | C13 | C14 | H14 | 173.6° | 179.9° |
| C14 | C15 | O27 | N16 | 179.8° | 179.7° |
| C14 | C15 | N16 | N17 | 179.9° | 180.0° |
| C14 | C15 | O27 | C18 | 179.5° | 179.8° |
| H14 | C14 | C15 | O27 | 136.0° | 0.3° |
| H14 | C14 | C15 | N16 | 44.2° | 180.0° |
| O27 | C15 | N16 | N17 | 0.1° | 0.3° |
| C15 | O27 | C18 | N17 | 0.6° | 0.4° |
| C15 | O27 | C18 | C19 | 179.2° | 179.8° |
| C15 | N16 | N17 | C18 | 0.5° | 0.0° |
| N16 | C15 | O27 | C18 | 0.3° | 0.4° |
| N16 | N17 | C18 | C19 | 179.2° | 180.0° |
| N16 | N17 | C18 | O27 | 0.7° | 0.3° |
| N17 | C18 | C19 | O27 | 178.3° | 179.7° |
| N17 | C18 | C19 | C24 | 178.3° | 179.7° |
| N17 | C18 | C19 | C20 | 2.6° | 0.0° |
| C18 | C19 | C24 | C20 | 179.1° | 179.6° |
| C18 | C19 | C20 | C21 | 179.3° | 180.0° |
| C18 | C19 | C20 | H20 | 0.7° | 0.1° |
| C18 | C19 | C24 | C23 | 179.3° | 179.7° |
| C18 | C19 | C24 | H24 | 0.7° | 0.3° |
| O27 | C18 | C19 | C24 | 3.4° | 0.0° |
| O27 | C18 | C19 | C20 | 175.6° | 179.6° |
| C24 | C19 | C20 | C21 | 0.2° | 0.4° |
| C24 | C19 | C20 | H20 | 179.8° | 179.8° |
| C19 | C24 | C23 | C22 | 0.1° | 0.7° |
| C19 | C24 | C23 | H24 | 180.0° | 179.4° |
| C19 | C24 | C23 | H23 | 179.9° | 179.6° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 0.3° | 0.7° |
| C20 | C19 | C24 | H24 | 179.7° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C25 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| H20 | C20 | C21 | C22 | 180.0° | 179.9° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C25 | C23 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.4° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C21 | C22 | C25 | N26 | 176.7° | 173.2° |
| H21 | C21 | C22 | C25 | 0.1° | 0.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.9° |
| C25 | C22 | C23 | C24 | 180.0° | 179.7° |
| C25 | C22 | C23 | H23 | 0.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | C25 | N26 | 3.3° | 6.8° |
| H23 | C23 | C24 | H24 | 0.1° | 0.3° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.4° | 0.0° |
| C28 | C29 | C30 | H30 | 179.6° | 180.0° |
| C29 | C28 | N33 | C32 | 0.5° | 0.6° |
| N33 | C28 | C29 | C30 | 0.8° | 0.3° |
| N33 | C28 | C29 | H29 | 179.2° | 179.7° |
| C28 | N33 | C32 | C31 | 0.1° | 0.6° |
| C28 | N33 | C32 | H32 | 179.9° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | S34 | 179.5° | 180.0° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| H29 | C29 | C30 | C31 | 179.6° | 180.0° |
| H29 | C29 | C30 | H30 | 0.4° | 0.0° |
| C30 | C31 | S34 | C32 | 179.3° | 180.0° |
| C30 | C31 | C32 | N33 | 0.5° | 0.3° |
| C30 | C31 | C32 | H32 | 179.5° | 180.0° |
| C30 | C31 | S34 | C37 | 94.0° | 90.0° |
| C30 | C31 | S34 | O35 | 31.4° | 153.9° |
| C30 | C31 | S34 | O36 | 142.1° | 26.0° |
| H30 | C30 | C31 | S34 | 0.5° | 0.0° |
| H30 | C30 | C31 | C32 | 179.8° | 180.0° |
| S34 | C31 | C32 | N33 | 179.8° | 179.7° |
| S34 | C31 | C32 | H32 | 0.2° | 0.0° |
| C31 | S34 | C37 | O35 | 125.1° | 111.6° |
| C31 | S34 | C37 | O36 | 123.4° | 111.6° |
| C31 | S34 | O35 | O36 | 116.6° | 116.7° |
| C31 | S34 | C37 | H37 | 180.0° | 60.1° |
| C31 | S34 | C37 | H37A | 60.0° | 180.0° |
| C31 | S34 | C37 | H37B | 60.0° | 60.0° |
| C31 | C32 | N33 | H32 | 180.0° | 179.7° |
| C32 | C31 | S34 | C37 | 86.7° | 90.0° |
| C32 | C31 | S34 | O35 | 147.9° | 26.1° |
| C32 | C31 | S34 | O36 | 37.2° | 153.9° |
| C37 | S34 | O35 | O36 | 117.8° | 131.6° |
| S34 | C37 | H37 | H37A | 120.0° | 119.9° |
| S34 | C37 | H37 | H37B | 120.0° | 120.1° |
| S34 | C37 | H37A | H37B | 120.0° | 120.0° |
| O35 | S34 | C37 | H37 | 54.9° | 51.6° |
| O35 | S34 | C37 | H37A | 65.2° | 68.4° |
| O35 | S34 | C37 | H37B | 174.9° | 171.6° |
| O36 | S34 | C37 | H37 | 56.6° | 171.6° |
| O36 | S34 | C37 | H37A | 176.6° | 68.4° |
| O36 | S34 | C37 | H37B | 63.4° | 51.5° |
| H37 | C37 | H37A | H37B | 120.0° | 120.0° |
