A1CKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.76Å | 1.53Å | Aromatic |
| S02 | C03 | sing | 1.76Å | 1.60Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.36Å | 1.57Å | Aromatic |
| C05 | C01 | doub | 1.37Å | 1.43Å | Aromatic |
| C03 | C06 | sing | 1.40Å | 1.51Å | |
| C06 | C07 | doub | 1.38Å | 1.32Å | |
| C07 | C08 | sing | 1.40Å | 1.52Å | |
| C06 | C11 | sing | 1.51Å | 1.48Å | |
| C12 | C13 | doub | 1.35Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.50Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.50Å | Aromatic |
| S16 | C12 | sing | 1.76Å | 1.53Å | Aromatic |
| C15 | C01 | sing | 1.46Å | 1.36Å | |
| C12 | N17 | sing | 1.39Å | 1.38Å | |
| N17 | C18 | sing | 1.46Å | 1.43Å | |
| N17 | C19 | sing | 1.47Å | 1.37Å | |
| C04 | H20 | sing | 1.08Å | 1.08Å | |
| C05 | H21 | sing | 1.08Å | 1.08Å | |
| C07 | H22 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C08 | O1 | doub | 1.22Å | 1.27Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | C03 | 102.4° | 91.2° |
| S02 | C01 | C05 | 110.7° | 109.7° |
| S02 | C01 | C15 | 130.2° | 125.2° |
| S02 | C03 | C04 | 110.7° | 109.7° |
| S02 | C03 | C06 | 130.6° | 125.2° |
| C03 | C04 | C05 | 107.4° | 114.7° |
| C04 | C03 | C06 | 118.6° | 125.1° |
| C03 | C04 | H20 | 126.3° | 122.7° |
| C04 | C05 | C01 | 108.7° | 114.7° |
| C05 | C04 | H20 | 126.3° | 122.6° |
| C04 | C05 | H21 | 125.7° | 122.6° |
| C05 | C01 | C15 | 119.1° | 125.1° |
| C01 | C05 | H21 | 125.6° | 122.7° |
| C03 | C06 | C07 | 122.2° | 120.0° |
| C03 | C06 | C11 | 115.2° | 120.0° |
| C06 | C07 | C08 | 122.9° | 120.0° |
| C07 | C06 | C11 | 122.5° | 120.0° |
| C06 | C07 | H22 | 118.5° | 120.0° |
| C08 | C07 | H22 | 118.6° | 120.0° |
| C07 | C08 | H10 | 120.8° | 120.0° |
| C07 | C08 | O1 | 118.3° | 120.0° |
| C06 | C11 | H24 | 109.5° | 109.4° |
| C06 | C11 | H23 | 109.5° | 109.5° |
| C06 | C11 | H25 | 109.5° | 109.5° |
| C12 | C13 | C14 | 105.3° | 115.0° |
| C13 | C12 | S16 | 112.1° | 109.9° |
| C13 | C12 | N17 | 118.9° | 125.0° |
| C12 | C13 | H26 | 127.4° | 122.5° |
| C13 | C14 | C15 | 110.2° | 114.5° |
| C14 | C13 | H26 | 127.4° | 122.5° |
| C13 | C14 | H27 | 124.9° | 122.7° |
| C14 | C15 | S16 | 110.2° | 109.5° |
| C14 | C15 | C01 | 121.5° | 125.3° |
| C15 | C14 | H27 | 124.9° | 122.8° |
| C15 | S16 | C12 | 102.2° | 91.1° |
| S16 | C15 | C01 | 128.3° | 125.3° |
| S16 | C12 | N17 | 128.9° | 125.0° |
| C12 | N17 | C18 | 119.2° | 120.0° |
| C12 | N17 | C19 | 117.8° | 120.0° |
| C18 | N17 | C19 | 123.0° | 120.0° |
| N17 | C18 | H29 | 109.5° | 109.5° |
| N17 | C18 | H28 | 109.5° | 109.4° |
| N17 | C18 | H30 | 109.4° | 109.5° |
| N17 | C19 | H31 | 109.5° | 109.4° |
| N17 | C19 | H33 | 109.5° | 109.5° |
| N17 | C19 | H32 | 109.5° | 109.5° |
| H10 | C08 | O1 | 120.8° | 120.0° |
| H24 | C11 | H23 | 109.5° | 109.4° |
| H24 | C11 | H25 | 109.5° | 109.5° |
| H23 | C11 | H25 | 109.5° | 109.5° |
| H29 | C18 | H28 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.5° | 109.5° |
| H31 | C19 | H33 | 109.4° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| H33 | C19 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | C03 | C04 | 1.8° | 0.0° |
| S02 | C01 | C05 | C04 | 0.4° | 0.0° |
| S02 | C01 | C05 | C15 | 179.2° | 179.7° |
| C01 | S02 | C03 | C06 | 179.3° | 180.0° |
| S02 | C01 | C15 | C14 | 165.4° | 0.1° |
| S02 | C01 | C15 | S16 | 15.3° | 179.7° |
| S02 | C01 | C05 | H21 | 179.6° | 179.9° |
| S02 | C03 | C04 | C06 | 177.8° | 180.0° |
| S02 | C03 | C04 | C05 | 2.1° | 0.1° |
| C03 | S02 | C01 | C05 | 0.8° | 0.0° |
| S02 | C03 | C06 | C07 | 176.0° | 115.0° |
| S02 | C03 | C06 | C11 | 5.3° | 65.0° |
| C03 | S02 | C01 | C15 | 179.8° | 179.7° |
| S02 | C03 | C04 | H20 | 177.9° | 180.0° |
| C03 | C04 | C05 | H20 | 180.0° | 179.9° |
| C03 | C04 | C05 | C01 | 1.6° | 0.0° |
| C04 | C03 | C06 | C07 | 1.3° | 65.0° |
| C04 | C03 | C06 | C11 | 177.4° | 115.0° |
| C03 | C04 | C05 | H21 | 178.4° | 180.0° |
| C04 | C05 | C01 | H21 | 180.0° | 180.0° |
| C05 | C04 | C03 | C06 | 179.9° | 180.0° |
| C04 | C05 | C01 | C15 | 178.8° | 179.7° |
| C05 | C01 | C15 | C14 | 15.6° | 179.7° |
| C05 | C01 | C15 | S16 | 163.7° | 0.6° |
| C01 | C05 | C04 | H20 | 178.4° | 180.0° |
| C03 | C06 | C07 | C11 | 178.6° | 180.0° |
| C03 | C06 | C07 | C08 | 179.0° | 180.0° |
| C06 | C03 | C04 | H20 | 0.1° | 0.0° |
| C03 | C06 | C07 | H22 | 1.0° | 0.0° |
| C03 | C06 | C11 | H24 | 180.0° | 90.1° |
| C03 | C06 | C11 | H23 | 60.0° | 150.0° |
| C03 | C06 | C11 | H25 | 60.0° | 29.9° |
| C06 | C07 | C08 | H22 | 180.0° | 180.0° |
| C06 | C07 | C08 | H10 | 12.0° | 0.1° |
| C07 | C06 | C11 | H24 | 1.3° | 90.0° |
| C07 | C06 | C11 | H23 | 121.3° | 29.9° |
| C07 | C06 | C11 | H25 | 118.8° | 150.0° |
| C06 | C07 | C08 | O1 | 168.0° | 180.0° |
| C08 | C07 | C06 | C11 | 2.4° | 0.0° |
| C07 | C08 | H10 | O1 | 180.0° | 179.9° |
| C11 | C06 | C07 | H22 | 177.6° | 180.0° |
| C06 | C11 | H24 | H23 | 120.0° | 120.0° |
| C06 | C11 | H24 | H25 | 120.0° | 120.0° |
| C06 | C11 | H23 | H25 | 120.0° | 120.1° |
| C12 | C13 | C14 | H26 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.0° | 0.0° |
| C13 | C12 | S16 | C15 | 1.7° | 0.4° |
| C13 | C12 | S16 | N17 | 176.3° | 179.7° |
| C13 | C12 | N17 | C18 | 5.4° | 0.0° |
| C13 | C12 | N17 | C19 | 173.5° | 180.0° |
| C12 | C13 | C14 | H27 | 178.0° | 180.0° |
| C13 | C14 | C15 | H27 | 180.0° | 180.0° |
| C13 | C14 | C15 | S16 | 1.0° | 0.3° |
| C14 | C13 | C12 | S16 | 2.3° | 0.3° |
| C13 | C14 | C15 | C01 | 179.7° | 180.0° |
| C14 | C13 | C12 | N17 | 179.0° | 180.0° |
| C14 | C15 | S16 | C01 | 179.3° | 179.7° |
| C14 | C15 | S16 | C12 | 0.4° | 0.4° |
| C15 | C14 | C13 | H26 | 178.0° | 180.0° |
| C15 | S16 | C12 | N17 | 178.0° | 179.9° |
| S16 | C15 | C14 | H27 | 179.0° | 179.7° |
| C12 | S16 | C15 | C01 | 178.9° | 179.9° |
| S16 | C12 | N17 | C18 | 170.7° | 179.7° |
| S16 | C12 | N17 | C19 | 10.4° | 0.3° |
| S16 | C12 | C13 | H26 | 177.7° | 179.7° |
| C15 | C01 | C05 | H21 | 1.2° | 0.3° |
| C01 | C15 | C14 | H27 | 0.3° | 0.0° |
| C12 | N17 | C18 | C19 | 178.8° | 180.0° |
| N17 | C12 | C13 | H26 | 1.0° | 0.0° |
| C12 | N17 | C18 | H29 | 180.0° | 90.0° |
| C12 | N17 | C18 | H28 | 60.0° | 150.0° |
| C12 | N17 | C18 | H30 | 60.0° | 30.0° |
| C12 | N17 | C19 | H31 | 180.0° | 0.0° |
| C12 | N17 | C19 | H33 | 60.0° | 120.0° |
| C12 | N17 | C19 | H32 | 60.0° | 120.0° |
| N17 | C18 | H29 | H28 | 120.0° | 120.0° |
| N17 | C18 | H29 | H30 | 120.0° | 120.0° |
| N17 | C18 | H28 | H30 | 120.0° | 120.0° |
| C18 | N17 | C19 | H31 | 1.1° | 180.0° |
| C18 | N17 | C19 | H33 | 121.1° | 60.0° |
| C18 | N17 | C19 | H32 | 118.9° | 60.1° |
| C19 | N17 | C18 | H29 | 1.1° | 90.0° |
| C19 | N17 | C18 | H28 | 118.8° | 30.0° |
| C19 | N17 | C18 | H30 | 121.2° | 150.0° |
| N17 | C19 | H31 | H33 | 120.0° | 120.0° |
| N17 | C19 | H31 | H32 | 120.0° | 120.0° |
| N17 | C19 | H33 | H32 | 120.0° | 120.0° |
| H20 | C04 | C05 | H21 | 1.6° | 0.1° |
| H22 | C07 | C08 | H10 | 168.0° | 179.9° |
| H22 | C07 | C08 | O1 | 12.0° | 0.0° |
| H24 | C11 | H23 | H25 | 120.0° | 120.0° |
| H26 | C13 | C14 | H27 | 2.0° | 0.0° |
| H29 | C18 | H28 | H30 | 120.0° | 120.0° |
| H31 | C19 | H33 | H32 | 120.0° | 120.0° |
