6AE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.52Å | |
| C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C8 | sing | 1.40Å | 1.33Å | |
| N11 | C12 | sing | 1.38Å | 1.35Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.75Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | N4 | sing | 1.66Å | 1.61Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N18 | sing | 1.39Å | 1.36Å | |
| C23 | C19 | sing | 1.53Å | 1.53Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| O21 | C20 | sing | 1.43Å | 1.48Å | |
| C20 | C22 | sing | 1.53Å | 1.44Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| O21 | H9 | sing | 0.97Å | 0.95Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 124.3° | 120.0° |
| C9 | C10 | C5 | 115.6° | 120.1° |
| C9 | C10 | H3 | 122.2° | 120.0° |
| C10 | C9 | H17 | 117.9° | 120.0° |
| C9 | C8 | N11 | 117.3° | 120.1° |
| C9 | C8 | C7 | 118.6° | 119.8° |
| C8 | C9 | H17 | 117.8° | 120.0° |
| O3 | S1 | C5 | 108.0° | 106.4° |
| O3 | S1 | N4 | 108.1° | 106.4° |
| O3 | S1 | O2 | 111.6° | 123.1° |
| C10 | C5 | S1 | 117.2° | 120.0° |
| C10 | C5 | C6 | 120.7° | 120.1° |
| C5 | C10 | H3 | 122.2° | 119.9° |
| C8 | N11 | C12 | 130.7° | 120.0° |
| N11 | C8 | C7 | 123.7° | 120.1° |
| C8 | N11 | H16 | 114.6° | 120.0° |
| N11 | C12 | N17 | 118.7° | 119.2° |
| N11 | C12 | N13 | 121.2° | 119.1° |
| C12 | N11 | H16 | 114.6° | 120.0° |
| C8 | C7 | C6 | 117.3° | 119.9° |
| C8 | C7 | H2 | 121.4° | 120.0° |
| C12 | N17 | C16 | 120.0° | 121.0° |
| N17 | C12 | N13 | 119.9° | 121.6° |
| N17 | C16 | C15 | 120.0° | 119.3° |
| N17 | C16 | H15 | 120.0° | 120.3° |
| C12 | N13 | C14 | 123.1° | 120.6° |
| S1 | C5 | C6 | 122.0° | 119.9° |
| C5 | S1 | N4 | 113.2° | 107.2° |
| C5 | S1 | O2 | 103.4° | 106.4° |
| C5 | C6 | C7 | 123.2° | 120.1° |
| C5 | C6 | H1 | 118.3° | 119.9° |
| C16 | C15 | C14 | 118.2° | 118.5° |
| C16 | C15 | H4 | 120.9° | 120.7° |
| C15 | C16 | H15 | 120.0° | 120.4° |
| N4 | S1 | O2 | 112.5° | 106.4° |
| S1 | N4 | H18 | 109.5° | 120.0° |
| S1 | N4 | H19 | 109.5° | 120.0° |
| C7 | C6 | H1 | 118.4° | 120.0° |
| C6 | C7 | H2 | 121.3° | 120.1° |
| N13 | C14 | C15 | 118.7° | 119.0° |
| N13 | C14 | N18 | 118.7° | 120.5° |
| C15 | C14 | N18 | 122.6° | 120.5° |
| C14 | C15 | H4 | 120.9° | 120.7° |
| C14 | N18 | C19 | 121.2° | 120.0° |
| C14 | N18 | H14 | 106.5° | 120.1° |
| C23 | C19 | N18 | 112.3° | 109.5° |
| C23 | C19 | C20 | 104.9° | 109.4° |
| C23 | C19 | H10 | 110.2° | 109.4° |
| C19 | C23 | H11 | 109.5° | 109.5° |
| C19 | C23 | H12 | 109.5° | 109.5° |
| C19 | C23 | H13 | 109.5° | 109.5° |
| N18 | C19 | C20 | 108.5° | 109.5° |
| N18 | C19 | H10 | 110.9° | 109.5° |
| C19 | N18 | H14 | 106.5° | 120.0° |
| C19 | C20 | O21 | 107.6° | 109.5° |
| C19 | C20 | C22 | 103.4° | 109.5° |
| C19 | C20 | H5 | 110.9° | 109.5° |
| C20 | C19 | H10 | 109.8° | 109.4° |
| O21 | C20 | C22 | 109.7° | 109.4° |
| O21 | C20 | H5 | 112.2° | 109.5° |
| C20 | O21 | H9 | 109.5° | 114.0° |
| C22 | C20 | H5 | 112.7° | 109.5° |
| C20 | C22 | H6 | 109.5° | 109.4° |
| C20 | C22 | H7 | 109.5° | 109.5° |
| C20 | C22 | H8 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.4° | 109.4° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H18 | N4 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H17 | 180.0° | 179.5° |
| C9 | C10 | C5 | H3 | 180.0° | 179.6° |
| C10 | C9 | C8 | N11 | 177.4° | 179.7° |
| C10 | C9 | C8 | C7 | 5.0° | 0.2° |
| C9 | C10 | C5 | S1 | 177.4° | 179.7° |
| C9 | C10 | C5 | C6 | 2.4° | 0.6° |
| C8 | C9 | C10 | C5 | 5.3° | 0.6° |
| C9 | C8 | N11 | C7 | 171.9° | 179.9° |
| C9 | C8 | N11 | C12 | 173.5° | 33.7° |
| C9 | C8 | C7 | C6 | 1.6° | 0.0° |
| C9 | C8 | C7 | H2 | 178.4° | 180.0° |
| C8 | C9 | C10 | H3 | 174.8° | 179.8° |
| C9 | C8 | N11 | H16 | 6.5° | 146.4° |
| O3 | S1 | C5 | C10 | 37.0° | 156.1° |
| O3 | S1 | C5 | N4 | 119.6° | 113.6° |
| O3 | S1 | C5 | O2 | 118.4° | 132.9° |
| O3 | S1 | C5 | C6 | 143.2° | 23.5° |
| O3 | S1 | N4 | O2 | 123.6° | 132.9° |
| O3 | S1 | N4 | H18 | 180.0° | 113.6° |
| O3 | S1 | N4 | H19 | 60.0° | 66.5° |
| C10 | C5 | S1 | C6 | 179.8° | 179.6° |
| C10 | C5 | S1 | N4 | 156.7° | 90.3° |
| C10 | C5 | S1 | O2 | 81.3° | 23.2° |
| C10 | C5 | C6 | C7 | 0.7° | 0.4° |
| C10 | C5 | C6 | H1 | 179.3° | 179.7° |
| C5 | C10 | C9 | H17 | 174.7° | 179.9° |
| C8 | N11 | C12 | H16 | 180.0° | 179.9° |
| C8 | N11 | C12 | N17 | 169.4° | 5.4° |
| C8 | N11 | C12 | N13 | 16.2° | 175.3° |
| N11 | C8 | C7 | C6 | 173.4° | 179.9° |
| N11 | C8 | C7 | H2 | 6.6° | 0.0° |
| N11 | C8 | C9 | H17 | 2.6° | 0.2° |
| C12 | N11 | C8 | C7 | 1.6° | 146.4° |
| N11 | C12 | N17 | N13 | 174.5° | 179.2° |
| N11 | C12 | N17 | C16 | 177.1° | 180.0° |
| N11 | C12 | N13 | C14 | 179.2° | 179.8° |
| C8 | C7 | C6 | C5 | 1.1° | 0.1° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 178.9° | 180.0° |
| C7 | C8 | N11 | H16 | 178.4° | 33.5° |
| C7 | C8 | C9 | H17 | 175.0° | 179.7° |
| C12 | N17 | C16 | C15 | 0.3° | 0.5° |
| N17 | C12 | N13 | C14 | 4.9° | 0.6° |
| C12 | N17 | C16 | H15 | 179.8° | 179.5° |
| N17 | C12 | N11 | H16 | 10.6° | 174.5° |
| C16 | N17 | C12 | N13 | 2.6° | 0.8° |
| N17 | C16 | C15 | H15 | 180.0° | 180.0° |
| N17 | C16 | C15 | C14 | 1.0° | 0.0° |
| N17 | C16 | C15 | H4 | 179.0° | 179.7° |
| C12 | N13 | C14 | C15 | 4.0° | 0.0° |
| C12 | N13 | C14 | N18 | 177.7° | 179.9° |
| N13 | C12 | N11 | H16 | 163.8° | 4.8° |
| C5 | S1 | N4 | O2 | 116.8° | 113.5° |
| S1 | C5 | C6 | C7 | 179.5° | 180.0° |
| S1 | C5 | C6 | H1 | 0.4° | 0.1° |
| S1 | C5 | C10 | H3 | 2.5° | 0.1° |
| C5 | S1 | N4 | H18 | 60.5° | 0.1° |
| C5 | S1 | N4 | H19 | 59.6° | 180.0° |
| C6 | C5 | S1 | N4 | 23.6° | 90.0° |
| C6 | C5 | S1 | O2 | 98.4° | 156.4° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 178.9° | 180.0° |
| C6 | C5 | C10 | H3 | 177.7° | 179.7° |
| C16 | C15 | C14 | N13 | 1.1° | 0.3° |
| C16 | C15 | C14 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | N18 | 179.3° | 179.6° |
| S1 | N4 | H18 | H19 | 120.0° | 179.9° |
| O2 | S1 | N4 | H18 | 56.4° | 113.4° |
| O2 | S1 | N4 | H19 | 176.4° | 66.5° |
| N13 | C14 | C15 | N18 | 178.2° | 179.9° |
| N13 | C14 | N18 | C19 | 17.5° | 180.0° |
| N13 | C14 | C15 | H4 | 178.9° | 180.0° |
| N13 | C14 | N18 | H14 | 139.1° | 0.0° |
| C15 | C14 | N18 | C19 | 164.3° | 0.0° |
| C15 | C14 | N18 | H14 | 42.7° | 180.0° |
| C14 | C15 | C16 | H15 | 179.0° | 180.0° |
| C14 | N18 | C19 | C23 | 94.1° | 85.0° |
| C14 | N18 | C19 | H14 | 121.6° | 180.0° |
| C14 | N18 | C19 | C20 | 150.4° | 155.0° |
| N18 | C14 | C15 | H4 | 0.7° | 0.0° |
| C14 | N18 | C19 | H10 | 29.7° | 35.0° |
| C23 | C19 | N18 | C20 | 115.5° | 120.0° |
| C23 | C19 | N18 | H10 | 123.8° | 120.0° |
| C23 | C19 | C20 | H10 | 118.4° | 119.9° |
| C23 | C19 | C20 | O21 | 59.7° | 55.1° |
| C23 | C19 | C20 | C22 | 175.7° | 175.0° |
| C23 | C19 | C20 | H5 | 63.3° | 64.9° |
| C19 | C23 | H11 | H12 | 120.0° | 119.9° |
| C19 | C23 | H11 | H13 | 120.0° | 120.1° |
| C19 | C23 | H12 | H13 | 120.0° | 120.1° |
| C23 | C19 | N18 | H14 | 144.3° | 95.0° |
| N18 | C19 | C20 | H10 | 121.3° | 120.0° |
| N18 | C19 | C20 | O21 | 60.5° | 65.0° |
| N18 | C19 | C20 | C22 | 55.4° | 55.0° |
| N18 | C19 | C20 | H5 | 176.5° | 175.0° |
| N18 | C19 | C23 | H11 | 180.0° | 59.9° |
| N18 | C19 | C23 | H12 | 60.0° | 59.9° |
| N18 | C19 | C23 | H13 | 60.0° | 180.0° |
| C19 | C20 | O21 | C22 | 111.8° | 120.0° |
| C19 | C20 | O21 | H5 | 122.2° | 120.0° |
| C19 | C20 | C22 | H5 | 119.8° | 120.0° |
| C19 | C20 | C22 | H6 | 180.0° | 180.0° |
| C19 | C20 | C22 | H7 | 60.0° | 60.0° |
| C19 | C20 | C22 | H8 | 60.0° | 60.0° |
| C19 | C20 | O21 | H9 | 180.0° | 60.0° |
| C20 | C19 | C23 | H11 | 62.3° | 60.1° |
| C20 | C19 | C23 | H12 | 57.7° | 180.0° |
| C20 | C19 | C23 | H13 | 177.7° | 60.0° |
| C20 | C19 | N18 | H14 | 28.8° | 25.0° |
| O21 | C20 | C22 | H5 | 125.7° | 120.0° |
| O21 | C20 | C22 | H6 | 65.5° | 60.0° |
| O21 | C20 | C22 | H7 | 174.5° | 180.0° |
| O21 | C20 | C22 | H8 | 54.5° | 60.0° |
| O21 | C20 | C19 | H10 | 178.1° | 175.0° |
| C20 | C22 | H6 | H7 | 120.0° | 120.0° |
| C20 | C22 | H6 | H8 | 120.0° | 120.0° |
| C20 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C20 | O21 | H9 | 68.2° | 60.0° |
| C22 | C20 | C19 | H10 | 65.9° | 65.1° |
| H1 | C6 | C7 | H2 | 1.1° | 0.0° |
| H3 | C10 | C9 | H17 | 5.3° | 0.3° |
| H4 | C15 | C16 | H15 | 1.0° | 0.3° |
| H5 | C20 | C22 | H6 | 60.2° | 60.0° |
| H5 | C20 | C22 | H7 | 59.8° | 60.0° |
| H5 | C20 | C22 | H8 | 179.8° | 180.0° |
| H5 | C20 | O21 | H9 | 57.8° | 180.0° |
| H5 | C20 | C19 | H10 | 55.1° | 55.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H10 | C19 | C23 | H11 | 55.9° | 180.0° |
| H10 | C19 | C23 | H12 | 175.8° | 60.1° |
| H10 | C19 | C23 | H13 | 64.2° | 60.0° |
| H10 | C19 | N18 | H14 | 91.9° | 145.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
