A1EJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C14 | sing | 1.77Å | 1.76Å | |
| S1 | N3 | sing | 1.67Å | 1.64Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C3 | doub | 1.30Å | 1.31Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.34Å | |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| N1 | C4 | sing | 1.40Å | 1.43Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.37Å | |
| C9 | N2 | sing | 1.49Å | 1.45Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| N2 | C6 | sing | 1.48Å | 1.45Å | |
| C8 | C7 | sing | 1.54Å | 1.49Å | |
| C6 | C7 | sing | 1.54Å | 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 | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 115.8° | 124.2° |
| O1 | S1 | C14 | 110.5° | 107.6° |
| O1 | S1 | N3 | 110.5° | 107.6° |
| O2 | S1 | C14 | 111.8° | 107.6° |
| O2 | S1 | N3 | 110.3° | 107.6° |
| C14 | S1 | N3 | 96.2° | 99.6° |
| S1 | C14 | C15 | 130.5° | 134.8° |
| S1 | C14 | C2 | 107.7° | 103.1° |
| S1 | N3 | C3 | 109.7° | 106.2° |
| C14 | C15 | C16 | 117.6° | 119.7° |
| C15 | C14 | C2 | 121.8° | 122.1° |
| C14 | C15 | H10 | 121.2° | 120.2° |
| C15 | C16 | C17 | 121.5° | 119.5° |
| C16 | C15 | H10 | 121.2° | 120.2° |
| C15 | C16 | H11 | 119.2° | 120.2° |
| C14 | C2 | C3 | 109.1° | 112.0° |
| C14 | C2 | C1 | 119.8° | 117.5° |
| C16 | C17 | C1 | 120.2° | 121.0° |
| C17 | C16 | H11 | 119.3° | 120.3° |
| C16 | C17 | H12 | 119.9° | 119.5° |
| N3 | C3 | C2 | 117.0° | 119.1° |
| N3 | C3 | N1 | 124.3° | 120.5° |
| C3 | C2 | C1 | 131.1° | 130.5° |
| C2 | C3 | N1 | 118.6° | 120.5° |
| C2 | C1 | C17 | 119.0° | 120.2° |
| C2 | C1 | CL1 | 121.5° | 119.9° |
| C17 | C1 | CL1 | 119.5° | 119.9° |
| C1 | C17 | H12 | 119.9° | 119.5° |
| C3 | N1 | C4 | 132.2° | 120.0° |
| C3 | N1 | H16 | 113.9° | 120.0° |
| N1 | C4 | C13 | 118.5° | 120.1° |
| N1 | C4 | C5 | 122.1° | 120.1° |
| C4 | N1 | H16 | 113.9° | 119.9° |
| C12 | C13 | C4 | 120.1° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | H8 | 119.7° | 119.9° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C13 | C4 | C5 | 119.5° | 119.8° |
| C4 | C13 | H9 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.2° |
| C12 | C11 | H7 | 119.8° | 119.9° |
| C11 | C12 | H8 | 119.7° | 119.9° |
| C4 | C5 | C10 | 119.0° | 119.8° |
| C4 | C5 | N2 | 121.2° | 120.1° |
| C11 | C10 | C5 | 120.4° | 120.0° |
| C10 | C11 | H7 | 119.8° | 119.9° |
| C11 | C10 | H13 | 119.8° | 120.0° |
| C10 | C5 | N2 | 119.8° | 120.1° |
| C5 | C10 | H13 | 119.8° | 120.0° |
| C5 | N2 | C9 | 124.7° | 111.0° |
| C5 | N2 | C6 | 123.2° | 111.0° |
| N2 | C9 | C8 | 102.6° | 104.6° |
| C9 | N2 | C6 | 111.9° | 104.2° |
| N2 | C9 | H5 | 111.2° | 110.4° |
| N2 | C9 | H6 | 111.1° | 110.4° |
| C9 | C8 | C7 | 104.3° | 105.1° |
| C8 | C9 | H5 | 111.2° | 110.4° |
| C8 | C9 | H6 | 111.2° | 110.4° |
| C9 | C8 | H14 | 110.7° | 110.3° |
| C9 | C8 | H15 | 110.8° | 110.3° |
| N2 | C6 | C7 | 104.2° | 104.6° |
| N2 | C6 | H1 | 110.8° | 110.4° |
| N2 | C6 | H2 | 110.8° | 110.5° |
| C8 | C7 | C6 | 105.5° | 105.0° |
| C8 | C7 | H3 | 110.5° | 110.3° |
| C8 | C7 | H4 | 110.5° | 110.4° |
| C7 | C8 | H14 | 110.8° | 110.3° |
| C7 | C8 | H15 | 110.7° | 110.3° |
| C7 | C6 | H1 | 110.8° | 110.4° |
| C7 | C6 | H2 | 110.8° | 110.4° |
| C6 | C7 | H3 | 110.5° | 110.3° |
| C6 | C7 | H4 | 110.5° | 110.4° |
| H1 | C6 | H2 | 109.5° | 110.4° |
| H3 | C7 | H4 | 109.5° | 110.3° |
| H5 | C9 | H6 | 109.5° | 110.5° |
| H14 | C8 | H15 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C14 | 127.7° | 126.7° |
| O1 | S1 | O2 | N3 | 126.5° | 126.8° |
| O1 | S1 | C14 | N3 | 114.7° | 112.0° |
| O1 | S1 | C14 | C15 | 62.6° | 68.0° |
| O1 | S1 | C14 | C2 | 116.1° | 112.0° |
| O1 | S1 | N3 | C3 | 119.0° | 112.0° |
| O2 | S1 | C14 | N3 | 114.8° | 112.1° |
| O2 | S1 | C14 | C15 | 67.9° | 67.9° |
| O2 | S1 | C14 | C2 | 113.4° | 112.0° |
| O2 | S1 | N3 | C3 | 111.7° | 112.1° |
| S1 | C14 | C15 | C2 | 178.5° | 179.9° |
| S1 | C14 | C15 | C16 | 179.2° | 180.0° |
| C14 | S1 | N3 | C3 | 4.3° | 0.0° |
| S1 | C14 | C2 | C3 | 1.5° | 0.1° |
| S1 | C14 | C2 | C1 | 179.8° | 180.0° |
| S1 | C14 | C15 | H10 | 0.8° | 0.0° |
| N3 | S1 | C14 | C15 | 177.2° | 180.0° |
| N3 | S1 | C14 | C2 | 1.4° | 0.0° |
| S1 | N3 | C3 | C2 | 6.1° | 0.1° |
| S1 | N3 | C3 | N1 | 171.2° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.4° |
| C15 | C14 | C2 | C3 | 179.7° | 180.0° |
| C15 | C14 | C2 | C1 | 1.0° | 0.1° |
| C14 | C15 | C16 | H11 | 179.5° | 180.0° |
| C16 | C15 | C14 | C2 | 0.6° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.6° |
| C15 | C16 | C17 | C1 | 0.7° | 0.7° |
| C15 | C16 | C17 | H12 | 179.3° | 179.9° |
| C14 | C2 | C3 | N3 | 5.1° | 0.1° |
| C14 | C2 | C3 | C1 | 178.5° | 179.9° |
| C14 | C2 | C1 | C17 | 1.1° | 0.2° |
| C14 | C2 | C3 | N1 | 172.4° | 180.0° |
| C14 | C2 | C1 | CL1 | 179.8° | 179.9° |
| C2 | C14 | C15 | H10 | 179.3° | 179.9° |
| C16 | C17 | C1 | C2 | 1.0° | 0.7° |
| C16 | C17 | C1 | H12 | 180.0° | 179.3° |
| C16 | C17 | C1 | CL1 | 179.9° | 179.7° |
| C17 | C16 | C15 | H10 | 179.5° | 179.7° |
| N3 | C3 | C2 | N1 | 177.5° | 180.0° |
| N3 | C3 | C2 | C1 | 176.4° | 180.0° |
| N3 | C3 | N1 | C4 | 25.9° | 6.3° |
| N3 | C3 | N1 | H16 | 154.0° | 173.8° |
| C3 | C2 | C1 | C17 | 179.5° | 179.6° |
| C3 | C2 | C1 | CL1 | 1.4° | 0.1° |
| C2 | C3 | N1 | C4 | 156.8° | 173.7° |
| C2 | C3 | N1 | H16 | 23.3° | 6.2° |
| C2 | C1 | C17 | CL1 | 179.1° | 179.7° |
| C1 | C2 | C3 | N1 | 6.1° | 0.1° |
| C2 | C1 | C17 | H12 | 179.0° | 180.0° |
| C1 | C17 | C16 | H11 | 179.3° | 179.7° |
| C3 | N1 | C4 | H16 | 180.0° | 179.9° |
| C3 | N1 | C4 | C13 | 5.6° | 19.4° |
| C3 | N1 | C4 | C5 | 174.3° | 160.8° |
| CL1 | C1 | C17 | H12 | 0.1° | 0.3° |
| N1 | C4 | C13 | C12 | 179.8° | 179.8° |
| N1 | C4 | C13 | C5 | 179.9° | 179.7° |
| N1 | C4 | C5 | C10 | 179.7° | 179.7° |
| N1 | C4 | C5 | N2 | 0.4° | 0.3° |
| N1 | C4 | C13 | H9 | 0.2° | 0.2° |
| C12 | C13 | C4 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C4 | C5 | 0.1° | 0.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H7 | 179.7° | 180.0° |
| C4 | C13 | C12 | C11 | 0.5° | 0.1° |
| C13 | C4 | C5 | C10 | 0.4° | 0.0° |
| C13 | C4 | C5 | N2 | 179.7° | 180.0° |
| C4 | C13 | C12 | H8 | 179.5° | 180.0° |
| C13 | C4 | N1 | H16 | 174.5° | 160.5° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C5 | 0.2° | 0.0° |
| C11 | C12 | C13 | H9 | 179.6° | 179.9° |
| C12 | C11 | C10 | H13 | 179.8° | 179.9° |
| C4 | C5 | C10 | C11 | 0.5° | 0.0° |
| C4 | C5 | C10 | N2 | 179.3° | 180.0° |
| C4 | C5 | N2 | C9 | 59.1° | 120.0° |
| C4 | C5 | N2 | C6 | 125.5° | 124.6° |
| C5 | C4 | C13 | H9 | 179.9° | 180.0° |
| C4 | C5 | C10 | H13 | 179.4° | 180.0° |
| C5 | C4 | N1 | H16 | 5.7° | 19.3° |
| C11 | C10 | C5 | H13 | 180.0° | 180.0° |
| C11 | C10 | C5 | N2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.6° | 180.0° |
| C10 | C5 | N2 | C9 | 121.6° | 60.0° |
| C10 | C5 | N2 | C6 | 53.9° | 55.5° |
| C5 | C10 | C11 | H7 | 179.8° | 180.0° |
| C5 | N2 | C9 | C6 | 175.9° | 119.6° |
| C5 | N2 | C9 | C8 | 153.2° | 159.1° |
| C5 | N2 | C6 | C7 | 172.8° | 159.1° |
| C5 | N2 | C6 | H1 | 68.0° | 40.3° |
| C5 | N2 | C6 | H2 | 53.6° | 82.1° |
| C5 | N2 | C9 | H5 | 34.3° | 82.2° |
| C5 | N2 | C9 | H6 | 87.9° | 40.3° |
| N2 | C5 | C10 | H13 | 0.1° | 0.0° |
| N2 | C9 | C8 | H5 | 118.9° | 118.7° |
| N2 | C9 | C8 | H6 | 118.9° | 118.8° |
| N2 | C9 | C8 | C7 | 33.0° | 23.9° |
| C9 | N2 | C6 | C7 | 3.2° | 39.5° |
| C9 | N2 | C6 | H1 | 116.0° | 79.3° |
| C9 | N2 | C6 | H2 | 122.3° | 158.3° |
| N2 | C9 | H5 | H6 | 123.2° | 122.4° |
| N2 | C9 | C8 | H14 | 86.2° | 95.0° |
| N2 | C9 | C8 | H15 | 152.1° | 142.7° |
| C8 | C9 | N2 | C6 | 22.7° | 39.5° |
| C9 | C8 | C7 | H14 | 119.2° | 118.9° |
| C9 | C8 | C7 | H15 | 119.2° | 118.9° |
| C9 | C8 | C7 | C6 | 32.0° | 0.0° |
| C9 | C8 | C7 | H3 | 151.3° | 118.9° |
| C9 | C8 | C7 | H4 | 87.4° | 118.9° |
| C8 | C9 | H5 | H6 | 123.2° | 122.4° |
| C9 | C8 | H14 | H15 | 122.4° | 122.2° |
| N2 | C6 | C7 | C8 | 18.1° | 23.8° |
| N2 | C6 | C7 | H1 | 119.2° | 118.8° |
| N2 | C6 | C7 | H2 | 119.1° | 118.9° |
| N2 | C6 | H1 | H2 | 122.4° | 122.5° |
| N2 | C6 | C7 | H3 | 137.5° | 95.0° |
| N2 | C6 | C7 | H4 | 101.3° | 142.8° |
| C6 | N2 | C9 | H5 | 141.6° | 158.2° |
| C6 | N2 | C9 | H6 | 96.2° | 79.3° |
| C8 | C7 | C6 | H3 | 119.4° | 118.8° |
| C8 | C7 | C6 | H4 | 119.4° | 119.0° |
| C8 | C7 | C6 | H1 | 137.3° | 95.0° |
| C8 | C7 | C6 | H2 | 101.0° | 142.7° |
| C8 | C7 | H3 | H4 | 121.8° | 122.2° |
| C7 | C8 | C9 | H5 | 151.9° | 142.6° |
| C7 | C8 | C9 | H6 | 85.9° | 94.9° |
| C7 | C8 | H14 | H15 | 122.4° | 122.2° |
| C7 | C6 | H1 | H2 | 122.5° | 122.3° |
| C6 | C7 | H3 | H4 | 121.8° | 122.2° |
| C6 | C7 | C8 | H14 | 87.2° | 118.9° |
| C6 | C7 | C8 | H15 | 151.1° | 118.9° |
| H1 | C6 | C7 | H3 | 103.3° | 146.2° |
| H1 | C6 | C7 | H4 | 17.9° | 24.0° |
| H2 | C6 | C7 | H3 | 18.3° | 23.9° |
| H2 | C6 | C7 | H4 | 139.6° | 98.2° |
| H3 | C7 | C8 | H14 | 32.2° | 0.0° |
| H3 | C7 | C8 | H15 | 89.5° | 122.2° |
| H4 | C7 | C8 | H14 | 153.4° | 122.2° |
| H4 | C7 | C8 | H15 | 31.7° | 0.1° |
| H5 | C9 | C8 | H14 | 32.7° | 23.7° |
| H5 | C9 | C8 | H15 | 89.0° | 98.6° |
| H6 | C9 | C8 | H14 | 154.9° | 146.2° |
| H6 | C9 | C8 | H15 | 33.3° | 23.9° |
| H7 | C11 | C12 | H8 | 0.3° | 0.0° |
| H7 | C11 | C10 | H13 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 0.5° | 0.0° |
| H10 | C15 | C16 | H11 | 0.5° | 0.1° |
| H11 | C16 | C17 | H12 | 0.7° | 0.3° |
