A1JQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | C3 | sing | 1.76Å | 1.76Å | |
| S1 | O5 | doub | 1.42Å | 1.43Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| N2 | C13 | sing | 1.40Å | 1.43Å | |
| C3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.51Å | |
| C4 | O8 | doub | 1.21Å | 1.25Å | |
| C4 | O14 | sing | 1.35Å | 1.26Å | |
| C7 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | S1 | C3 | 106.9° | 107.2° |
| N2 | S1 | O5 | 106.6° | 106.4° |
| N2 | S1 | O6 | 106.9° | 106.4° |
| S1 | N2 | C13 | 123.8° | 120.0° |
| S1 | N2 | H2 | 105.8° | 119.9° |
| C3 | S1 | O5 | 108.2° | 106.4° |
| C3 | S1 | O6 | 108.0° | 106.4° |
| S1 | C3 | C9 | 119.8° | 119.8° |
| S1 | C3 | C10 | 119.5° | 119.9° |
| O5 | S1 | O6 | 119.6° | 123.2° |
| N2 | C13 | C16 | 120.5° | 120.1° |
| N2 | C13 | C17 | 120.6° | 120.1° |
| C13 | N2 | H2 | 105.8° | 120.1° |
| C9 | C3 | C10 | 120.7° | 120.3° |
| C3 | C9 | C12 | 119.5° | 120.2° |
| C3 | C9 | H9 | 120.3° | 119.9° |
| C3 | C10 | C11 | 119.3° | 120.2° |
| C3 | C10 | H10 | 120.3° | 119.9° |
| C7 | C4 | O8 | 117.7° | 120.0° |
| C7 | C4 | O14 | 117.6° | 120.0° |
| C4 | C7 | C11 | 120.5° | 120.1° |
| C4 | C7 | C12 | 120.7° | 120.1° |
| O8 | C4 | O14 | 124.6° | 120.0° |
| C4 | O14 | H1 | 109.5° | 117.0° |
| C11 | C7 | C12 | 118.8° | 119.7° |
| C7 | C11 | C10 | 121.0° | 119.8° |
| C7 | C11 | H11 | 119.5° | 120.1° |
| C7 | C12 | C9 | 120.8° | 119.8° |
| C7 | C12 | H12 | 119.6° | 120.0° |
| C9 | C12 | H12 | 119.6° | 120.2° |
| C12 | C9 | H9 | 120.3° | 119.9° |
| C11 | C10 | H10 | 120.4° | 119.9° |
| C10 | C11 | H11 | 119.5° | 120.1° |
| C16 | C13 | C17 | 119.0° | 119.8° |
| C13 | C16 | C18 | 120.2° | 119.9° |
| C13 | C16 | H16 | 119.9° | 120.1° |
| C13 | C17 | C19 | 120.3° | 119.9° |
| C13 | C17 | H17 | 119.8° | 120.0° |
| C18 | C15 | C19 | 118.2° | 120.2° |
| C18 | C15 | C20 | 120.9° | 120.0° |
| C15 | C18 | C16 | 121.2° | 120.1° |
| C15 | C18 | H18 | 119.4° | 120.0° |
| C19 | C15 | C20 | 120.8° | 119.9° |
| C15 | C19 | C17 | 121.1° | 120.0° |
| C15 | C19 | H19 | 119.5° | 120.0° |
| C15 | C20 | H201 | 109.5° | 109.4° |
| C15 | C20 | H202 | 109.5° | 109.5° |
| C15 | C20 | H203 | 109.5° | 109.4° |
| C18 | C16 | H16 | 119.9° | 120.0° |
| C16 | C18 | H18 | 119.4° | 120.0° |
| C19 | C17 | H17 | 119.9° | 120.0° |
| C17 | C19 | H19 | 119.4° | 119.9° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | S1 | C3 | O5 | 114.4° | 113.6° |
| N2 | S1 | C3 | O6 | 114.7° | 113.5° |
| N2 | S1 | O5 | O6 | 121.3° | 122.9° |
| S1 | N2 | C13 | H2 | 122.0° | 179.9° |
| N2 | S1 | C3 | C9 | 81.5° | 95.1° |
| N2 | S1 | C3 | C10 | 96.8° | 84.9° |
| S1 | N2 | C13 | C16 | 114.4° | 133.8° |
| S1 | N2 | C13 | C17 | 66.1° | 46.3° |
| C3 | S1 | O5 | O6 | 124.1° | 123.0° |
| C3 | S1 | N2 | C13 | 69.2° | 61.6° |
| S1 | C3 | C9 | C10 | 178.3° | 180.0° |
| S1 | C3 | C9 | C12 | 178.1° | 180.0° |
| S1 | C3 | C10 | C11 | 178.1° | 179.8° |
| S1 | C3 | C10 | H10 | 1.9° | 0.0° |
| S1 | C3 | C9 | H9 | 1.9° | 0.0° |
| C3 | S1 | N2 | H2 | 52.8° | 118.3° |
| O5 | S1 | N2 | C13 | 46.3° | 175.2° |
| O5 | S1 | C3 | C9 | 164.1° | 151.3° |
| O5 | S1 | C3 | C10 | 17.6° | 28.7° |
| O5 | S1 | N2 | H2 | 168.3° | 4.8° |
| O6 | S1 | N2 | C13 | 175.4° | 51.9° |
| O6 | S1 | C3 | C9 | 33.2° | 18.3° |
| O6 | S1 | C3 | C10 | 148.4° | 161.7° |
| O6 | S1 | N2 | H2 | 62.6° | 128.2° |
| N2 | C13 | C16 | C17 | 179.5° | 179.9° |
| N2 | C13 | C16 | C18 | 179.4° | 180.0° |
| N2 | C13 | C17 | C19 | 179.4° | 180.0° |
| N2 | C13 | C16 | H16 | 0.6° | 0.4° |
| N2 | C13 | C17 | H17 | 0.6° | 0.0° |
| C3 | C9 | C12 | C7 | 0.0° | 0.3° |
| C3 | C9 | C12 | H9 | 180.0° | 180.0° |
| C9 | C3 | C10 | C11 | 0.2° | 0.2° |
| C3 | C9 | C12 | H12 | 179.9° | 179.9° |
| C9 | C3 | C10 | H10 | 179.8° | 180.0° |
| C3 | C10 | C11 | C7 | 0.1° | 0.2° |
| C10 | C3 | C9 | C12 | 0.2° | 0.0° |
| C3 | C10 | C11 | H10 | 180.0° | 179.8° |
| C3 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C3 | C9 | H9 | 179.8° | 180.0° |
| C7 | C4 | O8 | O14 | 179.7° | 180.0° |
| C4 | C7 | C11 | C12 | 179.9° | 180.0° |
| C4 | C7 | C12 | C9 | 179.9° | 179.7° |
| C4 | C7 | C11 | C10 | 179.9° | 180.0° |
| C4 | C7 | C12 | H12 | 0.1° | 0.1° |
| C4 | C7 | C11 | H11 | 0.2° | 0.0° |
| C7 | C4 | O14 | H1 | 179.7° | 180.0° |
| O8 | C4 | C7 | C11 | 2.7° | 0.0° |
| O8 | C4 | C7 | C12 | 177.4° | 180.0° |
| O8 | C4 | O14 | H1 | 0.0° | 0.0° |
| O14 | C4 | C7 | C11 | 177.1° | 180.0° |
| O14 | C4 | C7 | C12 | 2.9° | 0.0° |
| C11 | C7 | C12 | C9 | 0.1° | 0.3° |
| C7 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C7 | C12 | H12 | 179.9° | 180.0° |
| C7 | C11 | C10 | H10 | 179.9° | 180.0° |
| C7 | C12 | C9 | H12 | 180.0° | 179.7° |
| C12 | C7 | C11 | C10 | 0.1° | 0.1° |
| C12 | C7 | C11 | H11 | 179.9° | 180.0° |
| C7 | C12 | C9 | H9 | 179.9° | 179.7° |
| C13 | C16 | C18 | C15 | 0.1° | 0.3° |
| C13 | C16 | C18 | H16 | 180.0° | 179.6° |
| C16 | C13 | C17 | C19 | 0.1° | 0.1° |
| C16 | C13 | C17 | H17 | 179.9° | 180.0° |
| C13 | C16 | C18 | H18 | 179.9° | 179.7° |
| C16 | C13 | N2 | H2 | 7.5° | 46.2° |
| C13 | C17 | C19 | C15 | 0.0° | 0.3° |
| C17 | C13 | C16 | C18 | 0.1° | 0.1° |
| C13 | C17 | C19 | H17 | 180.0° | 179.9° |
| C17 | C13 | C16 | H16 | 179.9° | 179.7° |
| C13 | C17 | C19 | H19 | 180.0° | 179.7° |
| C17 | C13 | N2 | H2 | 171.9° | 133.8° |
| C18 | C15 | C19 | C20 | 179.6° | 179.4° |
| C15 | C18 | C16 | H18 | 180.0° | 179.9° |
| C18 | C15 | C19 | C17 | 0.0° | 0.6° |
| C15 | C18 | C16 | H16 | 179.9° | 179.9° |
| C18 | C15 | C19 | H19 | 180.0° | 180.0° |
| C18 | C15 | C20 | H201 | 90.2° | 90.0° |
| C18 | C15 | C20 | H202 | 149.8° | 150.0° |
| C18 | C15 | C20 | H203 | 29.8° | 30.0° |
| C19 | C15 | C18 | C16 | 0.0° | 0.6° |
| C15 | C19 | C17 | H19 | 180.0° | 179.4° |
| C15 | C19 | C17 | H17 | 180.0° | 179.7° |
| C19 | C15 | C18 | H18 | 179.9° | 179.5° |
| C19 | C15 | C20 | H201 | 90.2° | 90.6° |
| C19 | C15 | C20 | H202 | 29.8° | 29.4° |
| C19 | C15 | C20 | H203 | 149.8° | 149.4° |
| C20 | C15 | C18 | C16 | 179.6° | 180.0° |
| C20 | C15 | C19 | C17 | 179.6° | 180.0° |
| C20 | C15 | C18 | H18 | 0.4° | 0.1° |
| C20 | C15 | C19 | H19 | 0.4° | 0.6° |
| C15 | C20 | H201 | H202 | 120.0° | 120.1° |
| C15 | C20 | H201 | H203 | 120.0° | 119.9° |
| C15 | C20 | H202 | H203 | 120.0° | 120.0° |
| H16 | C16 | C18 | H18 | 0.1° | 0.1° |
| H12 | C12 | C9 | H9 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H17 | C17 | C19 | H19 | 0.0° | 0.3° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
