A1EKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.54Å | 1.51Å | |
| C15 | C16 | sing | 1.55Å | 1.50Å | |
| C14 | N2 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.55Å | 1.51Å | |
| N2 | C17 | sing | 1.49Å | 1.46Å | |
| N2 | C13 | sing | 1.40Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.42Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.34Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C7 | N3 | doub | 1.30Å | 1.31Å | |
| C4 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | S1 | sing | 1.67Å | 1.65Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | S1 | sing | 1.77Å | 1.76Å | |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 104.9° | 105.2° |
| C15 | C14 | N2 | 103.8° | 107.1° |
| C14 | C15 | H5 | 110.6° | 110.3° |
| C14 | C15 | H6 | 110.6° | 110.3° |
| C15 | C14 | H8 | 110.8° | 109.9° |
| C15 | C14 | H9 | 110.9° | 109.9° |
| C15 | C16 | C17 | 104.9° | 102.9° |
| C16 | C15 | H5 | 110.6° | 110.2° |
| C16 | C15 | H6 | 110.6° | 110.4° |
| C15 | C16 | H10 | 110.6° | 110.8° |
| C15 | C16 | H11 | 110.6° | 110.7° |
| C14 | N2 | C17 | 112.6° | 105.8° |
| C14 | N2 | C13 | 123.8° | 111.0° |
| N2 | C14 | H8 | 110.9° | 109.9° |
| N2 | C14 | H9 | 110.9° | 109.9° |
| C16 | C17 | N2 | 103.8° | 103.2° |
| C17 | C16 | H10 | 110.6° | 110.7° |
| C17 | C16 | H11 | 110.6° | 110.7° |
| C16 | C17 | H12 | 110.9° | 110.7° |
| C16 | C17 | H13 | 110.9° | 110.7° |
| C17 | N2 | C13 | 123.7° | 111.0° |
| N2 | C17 | H12 | 110.9° | 110.6° |
| N2 | C17 | H13 | 110.9° | 110.8° |
| N2 | C13 | C12 | 121.6° | 120.1° |
| N2 | C13 | C8 | 119.2° | 120.1° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C12 | C13 | C8 | 119.2° | 119.8° |
| C13 | C12 | H4 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C11 | C12 | H4 | 119.8° | 120.0° |
| C12 | C11 | H7 | 119.8° | 119.9° |
| C13 | C8 | N1 | 119.9° | 120.1° |
| C13 | C8 | C9 | 119.7° | 119.8° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C11 | C10 | H3 | 119.8° | 119.9° |
| C10 | C11 | H7 | 119.8° | 119.9° |
| N1 | C8 | C9 | 120.4° | 120.1° |
| C8 | N1 | C7 | 126.5° | 120.0° |
| C8 | N1 | H16 | 116.8° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H15 | 120.1° | 120.0° |
| C9 | C10 | H3 | 119.8° | 119.9° |
| C10 | C9 | H15 | 120.0° | 120.0° |
| N1 | C7 | C6 | 119.5° | 120.5° |
| N1 | C7 | N3 | 123.2° | 120.5° |
| C7 | N1 | H16 | 116.7° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.3° |
| C5 | C4 | C1 | 119.9° | 120.9° |
| C5 | C4 | H1 | 120.0° | 119.5° |
| C4 | C5 | H2 | 120.4° | 119.9° |
| C5 | C6 | C7 | 131.5° | 130.5° |
| C5 | C6 | C3 | 119.8° | 117.5° |
| C6 | C5 | H2 | 120.4° | 119.8° |
| C6 | C7 | N3 | 117.4° | 119.0° |
| C7 | C6 | C3 | 108.7° | 112.0° |
| C7 | N3 | S1 | 109.7° | 106.2° |
| C4 | C1 | C2 | 121.6° | 119.5° |
| C4 | C1 | CL1 | 119.2° | 120.2° |
| C1 | C4 | H1 | 120.0° | 119.6° |
| C6 | C3 | S1 | 108.0° | 103.2° |
| C6 | C3 | C2 | 121.4° | 122.1° |
| N3 | S1 | C3 | 96.1° | 99.6° |
| N3 | S1 | O2 | 110.1° | 107.4° |
| N3 | S1 | O1 | 110.1° | 107.8° |
| C2 | C1 | CL1 | 119.2° | 120.3° |
| C1 | C2 | C3 | 118.1° | 119.6° |
| C1 | C2 | H14 | 121.0° | 120.2° |
| S1 | C3 | C2 | 130.6° | 134.7° |
| C3 | S1 | O2 | 111.4° | 107.6° |
| C3 | S1 | O1 | 111.3° | 107.6° |
| C3 | C2 | H14 | 121.0° | 120.2° |
| O2 | S1 | O1 | 116.0° | 124.2° |
| H5 | C15 | H6 | 109.5° | 110.3° |
| H8 | C14 | H9 | 109.5° | 110.1° |
| H10 | C16 | H11 | 109.5° | 110.8° |
| H12 | C17 | H13 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H5 | 119.3° | 118.9° |
| C14 | C15 | C16 | H6 | 119.3° | 119.0° |
| C15 | C14 | N2 | H8 | 119.1° | 119.3° |
| C15 | C14 | N2 | H9 | 119.1° | 119.4° |
| C14 | C15 | C16 | C17 | 32.5° | 22.0° |
| C15 | C14 | N2 | C17 | 10.0° | 25.3° |
| C15 | C14 | N2 | C13 | 170.0° | 145.8° |
| C14 | C15 | H5 | H6 | 122.1° | 122.2° |
| C15 | C14 | H8 | H9 | 122.7° | 121.2° |
| C14 | C15 | C16 | H10 | 151.7° | 96.4° |
| C14 | C15 | C16 | H11 | 86.8° | 140.3° |
| C16 | C15 | C14 | N2 | 26.0° | 1.2° |
| C15 | C16 | C17 | H10 | 119.2° | 118.4° |
| C15 | C16 | C17 | H11 | 119.2° | 118.3° |
| C15 | C16 | C17 | N2 | 25.9° | 37.4° |
| C16 | C15 | H5 | H6 | 122.1° | 122.1° |
| C16 | C15 | C14 | H8 | 93.1° | 118.2° |
| C16 | C15 | C14 | H9 | 145.1° | 120.5° |
| C15 | C16 | H10 | H11 | 122.1° | 123.3° |
| C15 | C16 | C17 | H12 | 93.2° | 155.9° |
| C15 | C16 | C17 | H13 | 145.0° | 81.1° |
| C14 | N2 | C17 | C16 | 9.8° | 39.2° |
| C14 | N2 | C17 | C13 | 180.0° | 120.5° |
| C14 | N2 | C13 | C12 | 42.3° | 60.0° |
| C14 | N2 | C13 | C8 | 137.6° | 120.0° |
| N2 | C14 | C15 | H5 | 93.3° | 117.7° |
| N2 | C14 | C15 | H6 | 145.3° | 120.2° |
| N2 | C14 | H8 | H9 | 122.6° | 121.2° |
| C14 | N2 | C17 | H12 | 109.3° | 157.7° |
| C14 | N2 | C17 | H13 | 128.9° | 79.3° |
| C16 | C17 | N2 | H12 | 119.1° | 118.5° |
| C16 | C17 | N2 | H13 | 119.1° | 118.5° |
| C16 | C17 | N2 | C13 | 170.1° | 159.7° |
| C17 | C16 | C15 | H5 | 86.8° | 140.9° |
| C17 | C16 | C15 | H6 | 151.7° | 97.0° |
| C17 | C16 | H10 | H11 | 122.2° | 123.2° |
| C16 | C17 | H12 | H13 | 122.6° | 123.0° |
| C17 | N2 | C13 | C12 | 137.6° | 57.4° |
| C17 | N2 | C13 | C8 | 42.4° | 122.6° |
| C17 | N2 | C14 | H8 | 109.0° | 94.0° |
| C17 | N2 | C14 | H9 | 129.1° | 144.7° |
| N2 | C17 | C16 | H10 | 145.1° | 81.0° |
| N2 | C17 | C16 | H11 | 93.4° | 155.7° |
| N2 | C17 | H12 | H13 | 122.6° | 123.1° |
| N2 | C13 | C12 | C8 | 179.9° | 180.0° |
| N2 | C13 | C12 | C11 | 180.0° | 180.0° |
| N2 | C13 | C8 | N1 | 0.0° | 0.0° |
| N2 | C13 | C8 | C9 | 180.0° | 179.8° |
| N2 | C13 | C12 | H4 | 0.0° | 0.1° |
| C13 | N2 | C14 | H8 | 70.9° | 26.5° |
| C13 | N2 | C14 | H9 | 50.9° | 94.8° |
| C13 | N2 | C17 | H12 | 70.8° | 81.8° |
| C13 | N2 | C17 | H13 | 51.0° | 41.2° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C12 | C13 | C8 | N1 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.0° | 0.3° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C12 | C11 | C10 | H3 | 179.9° | 179.7° |
| C13 | C8 | N1 | C9 | 180.0° | 179.7° |
| C13 | C8 | C9 | C10 | 0.0° | 0.2° |
| C13 | C8 | N1 | C7 | 166.3° | 157.4° |
| C8 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C8 | C9 | H15 | 180.0° | 179.7° |
| C13 | C8 | N1 | H16 | 13.7° | 22.6° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 180.0° | 180.0° |
| C8 | N1 | C7 | H16 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 169.8° | 173.4° |
| C8 | N1 | C7 | N3 | 10.1° | 6.7° |
| N1 | C8 | C9 | H15 | 0.0° | 0.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | N1 | C7 | 13.7° | 22.3° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C9 | C8 | N1 | H16 | 166.3° | 157.6° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| N1 | C7 | C6 | C5 | 3.0° | 0.1° |
| N1 | C7 | C6 | N3 | 179.9° | 179.9° |
| N1 | C7 | C6 | C3 | 177.0° | 179.9° |
| N1 | C7 | N3 | S1 | 175.3° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C3 | 0.0° | 0.0° |
| C5 | C4 | C1 | C2 | 0.0° | 0.1° |
| C5 | C4 | C1 | CL1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N3 | 176.8° | 180.0° |
| C6 | C5 | C4 | C1 | 0.0° | 0.2° |
| C5 | C6 | C3 | S1 | 180.0° | 180.0° |
| C5 | C6 | C3 | C2 | 0.0° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C7 | N3 | S1 | 4.8° | 0.0° |
| C7 | C6 | C3 | S1 | 0.0° | 0.0° |
| C7 | C6 | C3 | C2 | 180.0° | 179.7° |
| C7 | C6 | C5 | H2 | 0.0° | 0.2° |
| C6 | C7 | N1 | H16 | 10.2° | 6.5° |
| N3 | C7 | C6 | C3 | 3.2° | 0.0° |
| C7 | N3 | S1 | C3 | 4.0° | 0.0° |
| C7 | N3 | S1 | O2 | 111.4° | 111.9° |
| C7 | N3 | S1 | O1 | 119.4° | 112.1° |
| N3 | C7 | N1 | H16 | 169.9° | 173.4° |
| C4 | C1 | C2 | CL1 | 180.0° | 179.9° |
| C4 | C1 | C2 | C3 | 0.0° | 0.2° |
| C1 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C1 | C2 | H14 | 180.0° | 179.9° |
| C6 | C3 | S1 | N3 | 2.3° | 0.0° |
| C6 | C3 | C2 | C1 | 0.0° | 0.4° |
| C6 | C3 | S1 | C2 | 180.0° | 179.6° |
| C6 | C3 | S1 | O2 | 112.2° | 111.8° |
| C6 | C3 | S1 | O1 | 116.6° | 112.3° |
| C3 | C6 | C5 | H2 | 180.0° | 179.8° |
| C6 | C3 | C2 | H14 | 180.0° | 179.7° |
| N3 | S1 | C3 | O2 | 114.4° | 111.8° |
| N3 | S1 | C3 | O1 | 114.4° | 112.2° |
| N3 | S1 | C3 | C2 | 177.8° | 179.7° |
| N3 | S1 | O2 | O1 | 125.8° | 126.8° |
| C1 | C2 | C3 | S1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C2 | C1 | C4 | H1 | 180.0° | 180.0° |
| CL1 | C1 | C2 | C3 | 180.0° | 179.7° |
| CL1 | C1 | C4 | H1 | 0.0° | 0.1° |
| CL1 | C1 | C2 | H14 | 0.0° | 0.2° |
| C3 | S1 | O2 | O1 | 128.8° | 126.8° |
| S1 | C3 | C2 | H14 | 0.0° | 0.1° |
| C2 | C3 | S1 | O2 | 67.8° | 67.9° |
| C2 | C3 | S1 | O1 | 63.4° | 68.1° |
| H1 | C4 | C5 | H2 | 0.0° | 0.2° |
| H3 | C10 | C11 | H7 | 0.1° | 0.0° |
| H3 | C10 | C9 | H15 | 0.1° | 0.0° |
| H4 | C12 | C11 | H7 | 0.0° | 0.0° |
| H5 | C15 | C14 | H8 | 147.6° | 123.0° |
| H5 | C15 | C14 | H9 | 25.8° | 1.7° |
| H5 | C15 | C16 | H10 | 32.4° | 22.6° |
| H5 | C15 | C16 | H11 | 153.9° | 100.8° |
| H6 | C15 | C14 | H8 | 26.2° | 0.8° |
| H6 | C15 | C14 | H9 | 95.7° | 120.5° |
| H6 | C15 | C16 | H10 | 89.0° | 144.6° |
| H6 | C15 | C16 | H11 | 32.4° | 21.3° |
| H10 | C16 | C17 | H12 | 26.0° | 37.5° |
| H10 | C16 | C17 | H13 | 95.8° | 160.5° |
| H11 | C16 | C17 | H12 | 147.5° | 85.8° |
| H11 | C16 | C17 | H13 | 25.7° | 37.2° |
