A1EKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | C14 | sing | 1.77Å | 1.76Å | |
| S1 | N3 | sing | 1.67Å | 1.64Å | |
| C14 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C3 | doub | 1.30Å | 1.30Å | |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.33Å | |
| C1 | F1 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.42Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.37Å | |
| C6 | N2 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C10 | F2 | sing | 1.35Å | 1.35Å | |
| N2 | C9 | sing | 1.48Å | 1.46Å | |
| C7 | C8 | sing | 1.55Å | 1.50Å | |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 116.0° | 124.2° |
| O2 | S1 | C14 | 111.3° | 107.6° |
| O2 | S1 | N3 | 110.1° | 107.6° |
| O1 | S1 | C14 | 111.3° | 107.6° |
| O1 | S1 | N3 | 110.0° | 107.6° |
| C14 | C15 | C16 | 117.4° | 119.7° |
| C15 | C14 | S1 | 130.5° | 134.8° |
| C15 | C14 | C2 | 121.8° | 122.1° |
| C14 | C15 | H9 | 121.3° | 120.2° |
| C15 | C16 | C17 | 121.8° | 119.6° |
| C16 | C15 | H9 | 121.3° | 120.1° |
| C15 | C16 | H11 | 119.1° | 120.2° |
| C14 | S1 | N3 | 96.3° | 99.6° |
| S1 | C14 | C2 | 107.7° | 103.1° |
| S1 | N3 | C3 | 109.7° | 106.2° |
| C14 | C2 | C3 | 108.9° | 112.0° |
| C14 | C2 | C1 | 120.0° | 117.4° |
| C16 | C17 | C1 | 120.2° | 120.9° |
| C17 | C16 | H11 | 119.1° | 120.2° |
| C16 | C17 | H12 | 119.9° | 119.5° |
| N3 | C3 | C2 | 117.4° | 119.1° |
| N3 | C3 | N1 | 123.1° | 120.5° |
| C3 | C2 | C1 | 131.2° | 130.5° |
| C2 | C3 | N1 | 119.4° | 120.5° |
| C2 | C1 | C17 | 118.8° | 120.3° |
| C2 | C1 | F1 | 122.1° | 119.9° |
| C17 | C1 | F1 | 119.1° | 119.9° |
| C1 | C17 | H12 | 119.9° | 119.6° |
| C3 | N1 | C4 | 126.5° | 120.0° |
| C3 | N1 | H15 | 116.8° | 120.0° |
| C12 | C13 | C4 | 119.9° | 120.0° |
| C13 | C12 | C11 | 121.4° | 120.2° |
| C13 | C12 | H7 | 119.3° | 119.9° |
| C12 | C13 | H8 | 120.1° | 120.0° |
| C13 | C4 | N1 | 120.8° | 120.0° |
| C13 | C4 | C5 | 119.1° | 119.9° |
| C4 | C13 | H8 | 120.0° | 120.0° |
| N1 | C4 | C5 | 120.1° | 120.1° |
| C4 | N1 | H15 | 116.7° | 120.0° |
| C12 | C11 | C10 | 118.6° | 120.2° |
| C11 | C12 | H7 | 119.3° | 120.0° |
| C12 | C11 | H10 | 120.7° | 119.9° |
| C4 | C5 | C10 | 118.9° | 119.8° |
| C4 | C5 | N2 | 119.3° | 120.1° |
| C11 | C10 | C5 | 122.0° | 119.9° |
| C11 | C10 | F2 | 119.3° | 120.0° |
| C10 | C11 | H10 | 120.7° | 119.9° |
| C10 | C5 | N2 | 121.7° | 120.1° |
| C5 | C10 | F2 | 118.7° | 120.0° |
| C5 | N2 | C6 | 123.7° | 111.0° |
| C5 | N2 | C9 | 123.7° | 111.0° |
| N2 | C6 | C7 | 103.7° | 107.2° |
| C6 | N2 | C9 | 112.6° | 108.5° |
| N2 | C6 | H1 | 110.9° | 109.9° |
| N2 | C6 | H2 | 110.9° | 109.8° |
| C6 | C7 | C8 | 104.9° | 103.0° |
| C7 | C6 | H1 | 110.9° | 109.9° |
| C7 | C6 | H2 | 110.9° | 109.9° |
| C6 | C7 | H3 | 110.6° | 110.7° |
| C6 | C7 | H4 | 110.6° | 110.6° |
| N2 | C9 | C8 | 103.7° | 104.8° |
| N2 | C9 | H13 | 110.9° | 110.4° |
| N2 | C9 | H14 | 110.9° | 110.5° |
| C7 | C8 | C9 | 104.9° | 101.6° |
| C8 | C7 | H3 | 110.6° | 110.8° |
| C8 | C7 | H4 | 110.6° | 110.7° |
| C7 | C8 | H5 | 110.6° | 111.0° |
| C7 | C8 | H6 | 110.6° | 111.0° |
| C9 | C8 | H5 | 110.6° | 111.0° |
| C9 | C8 | H6 | 110.6° | 111.0° |
| C8 | C9 | H13 | 110.9° | 110.4° |
| C8 | C9 | H14 | 110.9° | 110.4° |
| H1 | C6 | H2 | 109.4° | 110.1° |
| H3 | C7 | H4 | 109.5° | 110.7° |
| H5 | C8 | H6 | 109.5° | 110.9° |
| H13 | C9 | H14 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | C14 | 128.7° | 126.7° |
| O2 | S1 | O1 | N3 | 125.7° | 126.8° |
| O2 | S1 | C14 | C15 | 64.6° | 68.1° |
| O2 | S1 | C14 | N3 | 114.4° | 112.1° |
| O2 | S1 | C14 | C2 | 115.4° | 112.0° |
| O2 | S1 | N3 | C3 | 117.2° | 111.8° |
| O1 | S1 | C14 | C15 | 66.5° | 67.8° |
| O1 | S1 | C14 | N3 | 114.4° | 112.0° |
| O1 | S1 | C14 | C2 | 113.4° | 112.1° |
| O1 | S1 | N3 | C3 | 113.7° | 112.2° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | S1 | C2 | 179.9° | 179.9° |
| C15 | C14 | S1 | N3 | 179.1° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C2 | C3 | 180.0° | 180.0° |
| C15 | C14 | C2 | C1 | 0.0° | 0.0° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | S1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C2 | 0.0° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C1 | 0.0° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C14 | S1 | N3 | C3 | 1.7° | 0.2° |
| S1 | C14 | C2 | C3 | 0.0° | 0.1° |
| S1 | C14 | C2 | C1 | 180.0° | 179.9° |
| S1 | C14 | C15 | H9 | 0.0° | 0.2° |
| N3 | S1 | C14 | C2 | 1.0° | 0.0° |
| S1 | N3 | C3 | C2 | 2.1° | 0.3° |
| S1 | N3 | C3 | N1 | 177.9° | 180.0° |
| C14 | C2 | C3 | N3 | 1.4° | 0.3° |
| C14 | C2 | C3 | C1 | 180.0° | 180.0° |
| C14 | C2 | C1 | C17 | 0.0° | 0.0° |
| C14 | C2 | C3 | N1 | 178.7° | 180.0° |
| C14 | C2 | C1 | F1 | 180.0° | 180.0° |
| C2 | C14 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C1 | C2 | 0.0° | 0.0° |
| C16 | C17 | C1 | H12 | 180.0° | 179.9° |
| C16 | C17 | C1 | F1 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| N3 | C3 | C2 | N1 | 180.0° | 179.7° |
| N3 | C3 | C2 | C1 | 178.7° | 179.7° |
| N3 | C3 | N1 | C4 | 32.7° | 5.6° |
| N3 | C3 | N1 | H15 | 147.3° | 174.3° |
| C3 | C2 | C1 | C17 | 180.0° | 180.0° |
| C3 | C2 | C1 | F1 | 0.0° | 0.0° |
| C2 | C3 | N1 | C4 | 147.3° | 174.1° |
| C2 | C3 | N1 | H15 | 32.7° | 6.0° |
| C2 | C1 | C17 | F1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 1.3° | 0.1° |
| C2 | C1 | C17 | H12 | 180.0° | 179.9° |
| C1 | C17 | C16 | H11 | 180.0° | 179.9° |
| C3 | N1 | C4 | C13 | 2.5° | 24.3° |
| C3 | N1 | C4 | H15 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 177.5° | 156.1° |
| F1 | C1 | C17 | H12 | 0.0° | 0.1° |
| C12 | C13 | C4 | H8 | 180.0° | 180.0° |
| C12 | C13 | C4 | N1 | 180.0° | 179.7° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C4 | C5 | 0.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C4 | N1 | C5 | 180.0° | 179.6° |
| C4 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C4 | C5 | C10 | 0.0° | 0.1° |
| C13 | C4 | C5 | N2 | 180.0° | 180.0° |
| C4 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C4 | N1 | H15 | 177.5° | 155.8° |
| N1 | C4 | C5 | C10 | 180.0° | 179.7° |
| N1 | C4 | C5 | N2 | 0.0° | 0.4° |
| N1 | C4 | C13 | H8 | 0.0° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C5 | 0.0° | 0.0° |
| C12 | C11 | C10 | F2 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C4 | C5 | C10 | C11 | 0.0° | 0.1° |
| C4 | C5 | C10 | N2 | 180.0° | 179.9° |
| C4 | C5 | N2 | C6 | 53.1° | 116.7° |
| C4 | C5 | C10 | F2 | 180.0° | 179.9° |
| C4 | C5 | N2 | C9 | 126.9° | 122.5° |
| C5 | C4 | C13 | H8 | 180.0° | 180.0° |
| C5 | C4 | N1 | H15 | 2.5° | 23.8° |
| C11 | C10 | C5 | F2 | 180.0° | 180.0° |
| C11 | C10 | C5 | N2 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C5 | N2 | C6 | 126.9° | 63.2° |
| C10 | C5 | N2 | C9 | 53.1° | 57.6° |
| C5 | C10 | C11 | H10 | 180.0° | 180.0° |
| C5 | N2 | C6 | C9 | 180.0° | 122.3° |
| C5 | N2 | C6 | C7 | 169.9° | 123.2° |
| N2 | C5 | C10 | F2 | 0.1° | 0.0° |
| C5 | N2 | C9 | C8 | 170.2° | 146.3° |
| C5 | N2 | C6 | H1 | 50.8° | 117.4° |
| C5 | N2 | C6 | H2 | 71.0° | 3.8° |
| C5 | N2 | C9 | H13 | 51.1° | 27.5° |
| C5 | N2 | C9 | H14 | 70.7° | 94.8° |
| N2 | C6 | C7 | H1 | 119.1° | 119.4° |
| N2 | C6 | C7 | H2 | 119.1° | 119.3° |
| N2 | C6 | C7 | C8 | 26.2° | 22.3° |
| C6 | N2 | C9 | C8 | 9.8° | 24.1° |
| N2 | C6 | H1 | H2 | 122.7° | 121.1° |
| N2 | C6 | C7 | H3 | 93.1° | 96.1° |
| N2 | C6 | C7 | H4 | 145.4° | 140.7° |
| C6 | N2 | C9 | H13 | 128.9° | 94.8° |
| C6 | N2 | C9 | H14 | 109.3° | 143.0° |
| C7 | C6 | N2 | C9 | 10.1° | 0.9° |
| C6 | C7 | C8 | H3 | 119.2° | 118.4° |
| C6 | C7 | C8 | H4 | 119.3° | 118.3° |
| C6 | C7 | C8 | C9 | 32.6° | 35.7° |
| C7 | C6 | H1 | H2 | 122.7° | 121.2° |
| C6 | C7 | H3 | H4 | 122.1° | 123.1° |
| C6 | C7 | C8 | H5 | 151.9° | 153.7° |
| C6 | C7 | C8 | H6 | 86.7° | 82.4° |
| F2 | C10 | C11 | H10 | 0.0° | 0.0° |
| N2 | C9 | C8 | C7 | 26.0° | 37.1° |
| N2 | C9 | C8 | H13 | 119.1° | 118.9° |
| N2 | C9 | C8 | H14 | 119.1° | 119.0° |
| C9 | N2 | C6 | H1 | 129.2° | 120.4° |
| C9 | N2 | C6 | H2 | 109.0° | 118.4° |
| N2 | C9 | C8 | H5 | 145.2° | 155.2° |
| N2 | C9 | C8 | H6 | 93.3° | 81.0° |
| N2 | C9 | H13 | H14 | 122.7° | 122.4° |
| C7 | C8 | C9 | H5 | 119.3° | 118.1° |
| C7 | C8 | C9 | H6 | 119.3° | 118.1° |
| C8 | C7 | C6 | H1 | 145.3° | 97.1° |
| C8 | C7 | C6 | H2 | 92.9° | 141.7° |
| C8 | C7 | H3 | H4 | 122.2° | 123.2° |
| C7 | C8 | H5 | H6 | 122.1° | 123.9° |
| C7 | C8 | C9 | H13 | 145.1° | 81.8° |
| C7 | C8 | C9 | H14 | 93.1° | 156.1° |
| C9 | C8 | C7 | H3 | 86.6° | 82.8° |
| C9 | C8 | C7 | H4 | 151.9° | 154.0° |
| C9 | C8 | H5 | H6 | 122.1° | 123.9° |
| C8 | C9 | H13 | H14 | 122.6° | 122.2° |
| H1 | C6 | C7 | H3 | 26.0° | 144.5° |
| H1 | C6 | C7 | H4 | 95.5° | 21.3° |
| H2 | C6 | C7 | H3 | 147.8° | 23.2° |
| H2 | C6 | C7 | H4 | 26.3° | 100.0° |
| H3 | C7 | C8 | H5 | 32.6° | 35.3° |
| H3 | C7 | C8 | H6 | 154.1° | 159.2° |
| H4 | C7 | C8 | H5 | 88.9° | 87.9° |
| H4 | C7 | C8 | H6 | 32.6° | 35.9° |
| H5 | C8 | C9 | H13 | 95.7° | 36.3° |
| H5 | C8 | C9 | H14 | 26.1° | 85.9° |
| H6 | C8 | C9 | H13 | 25.8° | 160.1° |
| H6 | C8 | C9 | H14 | 147.6° | 38.0° |
| H7 | C12 | C13 | H8 | 0.0° | 0.0° |
| H7 | C12 | C11 | H10 | 0.0° | 0.0° |
| H9 | C15 | C16 | H11 | 0.0° | 0.1° |
| H11 | C16 | C17 | H12 | 0.0° | 0.0° |
