A1EC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S16 | C17 | sing | 1.81Å | 1.81Å | |
| S16 | C13 | sing | 1.76Å | 1.79Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O07 | sing | 1.36Å | 1.39Å | |
| CL08 | C03 | sing | 1.74Å | 1.78Å | |
| N09 | C02 | sing | 1.40Å | 1.45Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| O07 | C04 | sing | 1.36Å | 1.39Å | |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | N18 | sing | 1.48Å | 1.45Å | |
| N18 | O20 | doub | 1.22Å | 1.37Å | |
| N18 | O19 | sing | 1.22Å | 1.19Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S16 | C13 | 106.7° | 103.0° |
| S16 | C17 | H2 | 109.5° | 109.5° |
| S16 | C17 | H3 | 109.5° | 109.5° |
| S16 | C17 | H4 | 109.5° | 109.5° |
| S16 | C13 | C12 | 119.3° | 120.0° |
| S16 | C13 | C14 | 118.3° | 120.1° |
| C13 | C12 | C11 | 119.1° | 120.0° |
| C12 | C13 | C14 | 122.4° | 119.9° |
| C13 | C12 | H8 | 120.4° | 119.9° |
| C12 | C11 | C10 | 118.4° | 120.0° |
| C12 | C11 | H7 | 120.8° | 120.0° |
| C11 | C12 | H8 | 120.5° | 120.1° |
| C13 | C14 | C15 | 118.4° | 120.0° |
| C13 | C14 | H9 | 120.8° | 120.0° |
| C11 | C10 | C15 | 123.1° | 120.1° |
| C11 | C10 | O07 | 119.4° | 120.0° |
| C10 | C11 | H7 | 120.8° | 120.0° |
| C14 | C15 | C10 | 118.6° | 120.0° |
| C14 | C15 | H1 | 120.7° | 120.0° |
| C15 | C14 | H9 | 120.8° | 120.0° |
| C15 | C10 | O07 | 117.3° | 119.9° |
| C10 | C15 | H1 | 120.7° | 120.0° |
| C10 | O07 | C04 | 121.2° | 118.0° |
| CL08 | C03 | C04 | 119.4° | 120.1° |
| CL08 | C03 | C02 | 120.0° | 120.1° |
| N09 | C02 | C03 | 118.5° | 120.0° |
| N09 | C02 | C01 | 122.7° | 120.1° |
| C02 | N09 | H10 | 109.5° | 119.9° |
| C02 | N09 | H11 | 109.5° | 120.0° |
| C04 | C03 | C02 | 120.6° | 119.8° |
| C03 | C04 | O07 | 115.0° | 120.0° |
| C03 | C04 | C05 | 121.3° | 120.0° |
| C03 | C02 | C01 | 118.8° | 119.9° |
| O07 | C04 | C05 | 123.5° | 120.0° |
| C04 | C05 | C06 | 118.0° | 120.1° |
| C04 | C05 | H5 | 121.0° | 120.0° |
| C02 | C01 | C06 | 119.9° | 120.1° |
| C02 | C01 | N18 | 122.9° | 119.9° |
| C05 | C06 | C01 | 121.4° | 120.1° |
| C06 | C05 | H5 | 121.0° | 119.9° |
| C05 | C06 | H6 | 119.3° | 120.0° |
| C06 | C01 | N18 | 117.1° | 120.0° |
| C01 | C06 | H6 | 119.3° | 119.9° |
| C01 | N18 | O20 | 120.5° | 120.0° |
| C01 | N18 | O19 | 121.2° | 120.0° |
| O20 | N18 | O19 | 118.0° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H10 | N09 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | S16 | C13 | C12 | 154.3° | 0.6° |
| C17 | S16 | C13 | C14 | 26.2° | 180.0° |
| S16 | C17 | H2 | H3 | 120.0° | 120.0° |
| S16 | C17 | H2 | H4 | 120.0° | 120.0° |
| S16 | C17 | H3 | H4 | 120.0° | 120.0° |
| S16 | C13 | C12 | C14 | 179.5° | 179.4° |
| S16 | C13 | C12 | C11 | 179.8° | 179.7° |
| S16 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | S16 | C17 | H2 | 180.0° | 60.0° |
| C13 | S16 | C17 | H3 | 60.0° | 180.0° |
| C13 | S16 | C17 | H4 | 60.0° | 60.0° |
| S16 | C13 | C12 | H8 | 0.2° | 0.5° |
| S16 | C13 | C14 | H9 | 0.1° | 0.6° |
| C13 | C12 | C11 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.6° |
| C13 | C12 | C11 | H7 | 178.9° | 180.0° |
| C12 | C13 | C14 | H9 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 1.9° | 0.0° |
| C12 | C11 | C10 | O07 | 177.5° | 179.7° |
| C13 | C14 | C15 | H9 | 180.0° | 179.4° |
| C13 | C14 | C15 | C10 | 1.1° | 0.6° |
| C13 | C14 | C15 | H1 | 178.9° | 179.5° |
| C14 | C13 | C12 | H8 | 179.7° | 179.9° |
| C11 | C10 | C15 | C14 | 1.9° | 0.3° |
| C11 | C10 | C15 | O07 | 175.7° | 179.7° |
| C11 | C10 | O07 | C04 | 52.5° | 104.3° |
| C11 | C10 | C15 | H1 | 178.1° | 179.8° |
| C10 | C11 | C12 | H8 | 178.9° | 179.8° |
| C14 | C15 | C10 | H1 | 180.0° | 179.9° |
| C14 | C15 | C10 | O07 | 177.6° | 180.0° |
| C15 | C10 | O07 | C04 | 131.6° | 76.0° |
| C15 | C10 | C11 | H7 | 178.1° | 179.9° |
| C10 | C15 | C14 | H9 | 178.9° | 180.0° |
| C10 | O07 | C04 | C03 | 139.6° | 174.8° |
| C10 | O07 | C04 | C05 | 44.7° | 5.2° |
| O07 | C10 | C15 | H1 | 2.4° | 0.1° |
| O07 | C10 | C11 | H7 | 2.5° | 0.3° |
| CL08 | C03 | C02 | N09 | 0.2° | 0.0° |
| CL08 | C03 | C04 | C02 | 178.8° | 179.9° |
| CL08 | C03 | C04 | O07 | 4.3° | 0.0° |
| CL08 | C03 | C04 | C05 | 179.9° | 180.0° |
| CL08 | C03 | C02 | C01 | 178.9° | 180.0° |
| N09 | C02 | C03 | C04 | 178.6° | 180.0° |
| N09 | C02 | C03 | C01 | 178.8° | 180.0° |
| N09 | C02 | C01 | C06 | 179.5° | 180.0° |
| N09 | C02 | C01 | N18 | 2.9° | 0.3° |
| C02 | N09 | H10 | H11 | 120.0° | 180.0° |
| C03 | C04 | O07 | C05 | 175.7° | 180.0° |
| C04 | C03 | C02 | C01 | 0.2° | 0.1° |
| C03 | C04 | C05 | C06 | 1.1° | 0.0° |
| C03 | C04 | C05 | H5 | 178.9° | 180.0° |
| C02 | C03 | C04 | O07 | 176.9° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.1° |
| C03 | C02 | C01 | C06 | 0.8° | 0.0° |
| C03 | C02 | C01 | N18 | 178.4° | 179.7° |
| C03 | C02 | N09 | H10 | 180.0° | 177.8° |
| C03 | C02 | N09 | H11 | 60.0° | 2.2° |
| O07 | C04 | C05 | C06 | 176.5° | 180.0° |
| O07 | C04 | C05 | H5 | 3.5° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.1° |
| C04 | C05 | C06 | H6 | 179.8° | 179.7° |
| C02 | C01 | C06 | C05 | 0.7° | 0.1° |
| C02 | C01 | C06 | N18 | 177.8° | 179.7° |
| C02 | C01 | N18 | O20 | 7.0° | 38.9° |
| C02 | C01 | N18 | O19 | 179.3° | 141.0° |
| C02 | C01 | C06 | H6 | 179.2° | 179.7° |
| C01 | C02 | N09 | H10 | 1.2° | 2.2° |
| C01 | C02 | N09 | H11 | 121.3° | 177.8° |
| C05 | C06 | C01 | H6 | 180.0° | 179.8° |
| C05 | C06 | C01 | N18 | 178.5° | 179.7° |
| C06 | C01 | N18 | O20 | 170.7° | 140.8° |
| C06 | C01 | N18 | O19 | 3.0° | 39.3° |
| C01 | C06 | C05 | H5 | 179.8° | 180.0° |
| C01 | N18 | O20 | O19 | 173.9° | 179.9° |
| N18 | C01 | C06 | H6 | 1.5° | 0.1° |
| H1 | C15 | C14 | H9 | 1.1° | 0.0° |
| H2 | C17 | H3 | H4 | 119.9° | 120.0° |
| H5 | C05 | C06 | H6 | 0.2° | 0.2° |
| H7 | C11 | C12 | H8 | 1.1° | 0.3° |
