41T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S11 | doub | 1.42Å | 1.43Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| O12 | S11 | doub | 1.42Å | 1.43Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| S11 | C14 | sing | 1.76Å | 1.59Å | |
| S11 | N6 | sing | 1.66Å | 1.53Å | |
| O21 | C20 | sing | 1.43Å | 1.43Å | |
| C23 | C1 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N6 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C16 | C20 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| C2 | O3 | doub | 1.21Å | 1.47Å | |
| N4 | O5 | sing | 1.42Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S11 | O12 | 108.4° | 123.1° |
| O13 | S11 | C14 | 106.8° | 106.4° |
| O13 | S11 | N6 | 108.8° | 106.4° |
| C25 | C23 | C24 | 110.0° | 109.5° |
| C25 | C23 | C1 | 115.9° | 109.4° |
| C25 | C23 | H25 | 106.7° | 109.5° |
| C23 | C25 | H26 | 109.5° | 109.5° |
| C23 | C25 | H27 | 109.5° | 109.5° |
| C23 | C25 | H28 | 109.5° | 109.4° |
| O12 | S11 | C14 | 107.7° | 106.4° |
| O12 | S11 | N6 | 108.9° | 106.4° |
| C24 | C23 | C1 | 110.3° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| C23 | C24 | H21 | 109.5° | 109.5° |
| C24 | C23 | H25 | 106.7° | 109.5° |
| C22 | O21 | C20 | 111.3° | 114.0° |
| O21 | C22 | H16 | 109.5° | 109.5° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| C14 | S11 | N6 | 116.0° | 107.2° |
| S11 | C14 | C15 | 118.3° | 120.0° |
| S11 | C14 | C19 | 121.7° | 120.0° |
| S11 | N6 | C1 | 121.0° | 120.0° |
| S11 | N6 | C7 | 123.2° | 120.0° |
| O21 | C20 | C16 | 111.5° | 109.4° |
| O21 | C20 | H14 | 109.0° | 109.5° |
| O21 | C20 | H15 | 109.0° | 109.4° |
| C23 | C1 | N6 | 108.5° | 109.4° |
| C23 | C1 | C2 | 105.5° | 109.4° |
| C23 | C1 | H1 | 108.6° | 109.5° |
| C1 | C23 | H25 | 106.6° | 109.5° |
| C15 | C14 | C19 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H12 | 119.8° | 120.0° |
| C14 | C19 | C18 | 119.7° | 120.0° |
| C14 | C19 | H13 | 120.2° | 120.0° |
| C15 | C16 | C20 | 119.3° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C16 | C15 | H12 | 119.8° | 119.9° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | H13 | 120.2° | 120.0° |
| C19 | C18 | H24 | 119.9° | 120.0° |
| N6 | C1 | C2 | 115.6° | 109.5° |
| C1 | N6 | C7 | 115.8° | 120.0° |
| N6 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | N4 | 119.2° | 120.0° |
| C1 | C2 | O3 | 120.8° | 120.0° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C20 | C16 | C17 | 121.1° | 120.0° |
| C16 | C20 | H14 | 109.0° | 109.5° |
| C16 | C20 | H15 | 109.0° | 109.5° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H23 | 119.9° | 120.0° |
| N6 | C7 | C8 | 110.2° | 109.5° |
| N6 | C7 | H3 | 109.3° | 109.4° |
| N6 | C7 | H4 | 109.3° | 109.4° |
| C18 | C17 | H23 | 119.9° | 120.0° |
| C17 | C18 | H24 | 120.0° | 120.0° |
| N4 | C2 | O3 | 119.9° | 120.0° |
| C2 | N4 | O5 | 121.6° | 120.0° |
| C2 | N4 | H22 | 119.2° | 120.0° |
| N4 | O5 | H2 | 109.5° | 114.0° |
| O5 | N4 | H22 | 119.2° | 120.0° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C7 | C8 | C10 | 112.0° | 109.5° |
| C8 | C7 | H3 | 109.3° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C7 | C8 | H5 | 107.4° | 109.5° |
| C9 | C8 | C10 | 110.4° | 109.5° |
| C9 | C8 | H5 | 107.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.4° |
| C8 | C9 | H7 | 109.5° | 109.4° |
| C8 | C9 | H8 | 109.4° | 109.5° |
| C10 | C8 | H5 | 107.5° | 109.5° |
| C8 | C10 | H9 | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H16 | C22 | H18 | 109.5° | 109.4° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.4° | 109.5° |
| H19 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H26 | C25 | H27 | 109.4° | 109.5° |
| H26 | C25 | H28 | 109.4° | 109.5° |
| H27 | C25 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S11 | O12 | C14 | 115.2° | 123.0° |
| O13 | S11 | O12 | N6 | 118.2° | 122.9° |
| O13 | S11 | C14 | N6 | 121.4° | 113.5° |
| O13 | S11 | C14 | C15 | 113.8° | 164.6° |
| O13 | S11 | C14 | C19 | 65.4° | 15.1° |
| O13 | S11 | N6 | C1 | 19.5° | 5.1° |
| O13 | S11 | N6 | C7 | 157.2° | 174.9° |
| C25 | C23 | C24 | C1 | 129.1° | 119.9° |
| C25 | C23 | C24 | H25 | 115.4° | 120.0° |
| C25 | C23 | C1 | H25 | 118.6° | 120.0° |
| C25 | C23 | C1 | N6 | 47.5° | 178.4° |
| C25 | C23 | C1 | C2 | 171.9° | 58.4° |
| C25 | C23 | C1 | H1 | 71.4° | 61.6° |
| C25 | C23 | C24 | H19 | 180.0° | 63.0° |
| C25 | C23 | C24 | H20 | 60.0° | 176.9° |
| C25 | C23 | C24 | H21 | 60.0° | 56.9° |
| C23 | C25 | H26 | H27 | 120.0° | 120.0° |
| C23 | C25 | H26 | H28 | 120.0° | 119.9° |
| C23 | C25 | H27 | H28 | 120.0° | 119.9° |
| O12 | S11 | C14 | N6 | 122.3° | 113.6° |
| O12 | S11 | C14 | C15 | 2.5° | 31.6° |
| O12 | S11 | C14 | C19 | 178.3° | 148.1° |
| O12 | S11 | N6 | C1 | 137.5° | 137.9° |
| O12 | S11 | N6 | C7 | 39.2° | 42.0° |
| C24 | C23 | C1 | H25 | 115.5° | 120.0° |
| C24 | C23 | C1 | N6 | 173.3° | 61.6° |
| C24 | C23 | C1 | C2 | 62.2° | 178.4° |
| C24 | C23 | C1 | H1 | 54.5° | 58.4° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| C23 | C24 | H19 | H21 | 120.0° | 120.0° |
| C23 | C24 | H20 | H21 | 120.0° | 120.0° |
| C24 | C23 | C25 | H26 | 180.0° | 68.8° |
| C24 | C23 | C25 | H27 | 60.0° | 171.1° |
| C24 | C23 | C25 | H28 | 60.0° | 51.2° |
| C22 | O21 | C20 | C16 | 166.5° | 180.0° |
| C22 | O21 | C20 | H14 | 73.2° | 60.0° |
| C22 | O21 | C20 | H15 | 46.2° | 60.1° |
| O21 | C22 | H16 | H17 | 120.0° | 120.0° |
| O21 | C22 | H16 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| S11 | C14 | C15 | C19 | 179.2° | 179.7° |
| S11 | C14 | C15 | C16 | 179.6° | 179.7° |
| S11 | C14 | C19 | C18 | 179.4° | 179.7° |
| C14 | S11 | N6 | C1 | 100.8° | 108.5° |
| C14 | S11 | N6 | C7 | 82.5° | 71.5° |
| S11 | C14 | C15 | H12 | 0.4° | 0.3° |
| S11 | C14 | C19 | H13 | 0.6° | 0.3° |
| S11 | N6 | C1 | C23 | 104.2° | 54.1° |
| N6 | S11 | C14 | C15 | 124.8° | 81.9° |
| N6 | S11 | C14 | C19 | 56.0° | 98.4° |
| S11 | N6 | C1 | C7 | 177.0° | 180.0° |
| S11 | N6 | C1 | C2 | 137.6° | 65.8° |
| S11 | N6 | C7 | C8 | 49.9° | 99.7° |
| S11 | N6 | C1 | H1 | 14.2° | 174.2° |
| S11 | N6 | C7 | H3 | 70.2° | 20.3° |
| S11 | N6 | C7 | H4 | 170.0° | 140.3° |
| O21 | C20 | C16 | C15 | 134.9° | 90.0° |
| O21 | C20 | C16 | H14 | 120.3° | 120.0° |
| O21 | C20 | C16 | H15 | 120.3° | 119.9° |
| O21 | C20 | C16 | C17 | 44.5° | 90.0° |
| O21 | C20 | H14 | H15 | 119.1° | 120.0° |
| C20 | O21 | C22 | H16 | 180.0° | 60.0° |
| C20 | O21 | C22 | H17 | 60.0° | 60.0° |
| C20 | O21 | C22 | H18 | 60.0° | 180.0° |
| C23 | C1 | N6 | C2 | 118.2° | 119.9° |
| C23 | C1 | N6 | H1 | 118.4° | 120.0° |
| C23 | C1 | C2 | H1 | 116.5° | 120.0° |
| C23 | C1 | N6 | C7 | 72.8° | 125.8° |
| C23 | C1 | C2 | N4 | 132.2° | 77.2° |
| C23 | C1 | C2 | O3 | 46.0° | 102.9° |
| C1 | C23 | C24 | H19 | 50.9° | 177.0° |
| C1 | C23 | C24 | H20 | 170.9° | 57.0° |
| C1 | C23 | C24 | H21 | 69.1° | 63.0° |
| C1 | C23 | C25 | H26 | 54.0° | 51.2° |
| C1 | C23 | C25 | H27 | 66.1° | 68.9° |
| C1 | C23 | C25 | H28 | 174.0° | 171.1° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | C20 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C19 | H13 | 179.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C19 | C18 | H13 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C14 | C15 | H12 | 179.7° | 180.0° |
| C14 | C19 | C18 | H24 | 179.8° | 180.0° |
| C15 | C16 | C20 | C17 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C20 | H14 | 104.8° | 150.0° |
| C15 | C16 | C20 | H15 | 14.6° | 30.0° |
| C15 | C16 | C17 | H23 | 179.6° | 179.9° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H24 | 180.0° | 180.0° |
| C19 | C18 | C17 | H23 | 179.8° | 180.0° |
| N6 | C1 | C2 | H1 | 123.7° | 120.0° |
| N6 | C1 | C2 | N4 | 108.0° | 162.8° |
| N6 | C1 | C2 | O3 | 73.8° | 17.1° |
| C1 | N6 | C7 | C8 | 133.2° | 80.3° |
| C1 | N6 | C7 | H3 | 106.7° | 159.7° |
| C1 | N6 | C7 | H4 | 13.1° | 39.7° |
| N6 | C1 | C23 | H25 | 71.1° | 58.4° |
| C2 | C1 | N6 | C7 | 45.4° | 114.2° |
| C1 | C2 | N4 | O3 | 178.2° | 179.9° |
| C1 | C2 | N4 | O5 | 173.2° | 175.7° |
| C1 | C2 | N4 | H22 | 6.8° | 4.3° |
| C2 | C1 | C23 | H25 | 53.3° | 61.6° |
| C20 | C16 | C17 | C18 | 179.9° | 180.0° |
| C20 | C16 | C15 | H12 | 0.1° | 0.0° |
| C16 | C20 | H14 | H15 | 119.1° | 120.0° |
| C20 | C16 | C17 | H23 | 0.2° | 0.0° |
| C16 | C17 | C18 | H23 | 180.0° | 180.0° |
| C17 | C16 | C15 | H12 | 179.5° | 180.0° |
| C17 | C16 | C20 | H14 | 75.8° | 30.0° |
| C17 | C16 | C20 | H15 | 164.8° | 150.1° |
| C16 | C17 | C18 | H24 | 179.7° | 180.0° |
| N6 | C7 | C8 | H3 | 120.1° | 120.0° |
| N6 | C7 | C8 | H4 | 120.1° | 120.0° |
| N6 | C7 | C8 | C9 | 70.6° | 66.5° |
| N6 | C7 | C8 | C10 | 165.0° | 173.5° |
| C7 | N6 | C1 | H1 | 168.9° | 5.8° |
| N6 | C7 | H3 | H4 | 119.6° | 120.0° |
| N6 | C7 | C8 | H5 | 47.1° | 53.5° |
| C17 | C18 | C19 | H13 | 179.9° | 180.0° |
| C2 | N4 | O5 | H22 | 180.0° | 180.0° |
| N4 | C2 | C1 | H1 | 15.7° | 42.8° |
| C2 | N4 | O5 | H2 | 2.6° | 180.0° |
| O3 | C2 | N4 | O5 | 5.0° | 4.2° |
| O3 | C2 | C1 | H1 | 162.5° | 137.1° |
| O3 | C2 | N4 | H22 | 174.9° | 175.8° |
| C7 | C8 | C9 | C10 | 125.3° | 120.0° |
| C7 | C8 | C9 | H5 | 117.7° | 120.0° |
| C7 | C8 | C10 | H5 | 117.8° | 120.0° |
| C8 | C7 | H3 | H4 | 119.7° | 120.1° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 60.0° | 60.0° |
| C7 | C8 | C9 | H8 | 60.0° | 60.0° |
| C7 | C8 | C10 | H9 | 180.0° | 60.0° |
| C7 | C8 | C10 | H10 | 60.0° | 180.0° |
| C7 | C8 | C10 | H11 | 60.0° | 60.0° |
| C9 | C8 | C10 | H5 | 117.0° | 120.0° |
| C9 | C8 | C7 | H3 | 169.3° | 53.5° |
| C9 | C8 | C7 | H4 | 49.5° | 173.5° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | C8 | C10 | H9 | 54.8° | 180.0° |
| C9 | C8 | C10 | H10 | 174.8° | 60.1° |
| C9 | C8 | C10 | H11 | 65.2° | 60.0° |
| C10 | C8 | C7 | H3 | 44.9° | 66.5° |
| C10 | C8 | C7 | H4 | 74.9° | 53.6° |
| C10 | C8 | C9 | H6 | 54.7° | 60.0° |
| C10 | C8 | C9 | H7 | 65.3° | 180.0° |
| C10 | C8 | C9 | H8 | 174.7° | 60.0° |
| C8 | C10 | H9 | H10 | 120.0° | 120.0° |
| C8 | C10 | H9 | H11 | 120.0° | 120.0° |
| C8 | C10 | H10 | H11 | 120.0° | 120.0° |
| H1 | C1 | C23 | H25 | 170.0° | 178.4° |
| H2 | O5 | N4 | H22 | 177.4° | 0.1° |
| H3 | C7 | C8 | H5 | 73.0° | 173.5° |
| H4 | C7 | C8 | H5 | 167.2° | 66.5° |
| H5 | C8 | C9 | H6 | 62.3° | 60.0° |
| H5 | C8 | C9 | H7 | 177.6° | 60.0° |
| H5 | C8 | C9 | H8 | 57.6° | 180.0° |
| H5 | C8 | C10 | H9 | 62.2° | 60.0° |
| H5 | C8 | C10 | H10 | 57.8° | 60.0° |
| H5 | C8 | C10 | H11 | 177.8° | 180.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.1° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H13 | C19 | C18 | H24 | 0.1° | 0.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
| H19 | C24 | H20 | H21 | 120.0° | 120.0° |
| H19 | C24 | C23 | H25 | 64.6° | 57.0° |
| H20 | C24 | C23 | H25 | 55.4° | 63.1° |
| H21 | C24 | C23 | H25 | 175.4° | 177.0° |
| H23 | C17 | C18 | H24 | 0.2° | 0.0° |
| H25 | C23 | C25 | H26 | 64.6° | 171.2° |
| H25 | C23 | C25 | H27 | 175.4° | 51.1° |
| H25 | C23 | C25 | H28 | 55.4° | 68.9° |
| H26 | C25 | H27 | H28 | 119.9° | 120.0° |
