X0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | S21 | doub | 1.42Å | 1.47Å | |
| S21 | O23 | doub | 1.42Å | 1.45Å | |
| S21 | N24 | sing | 1.66Å | 1.58Å | |
| S21 | C19 | sing | 1.76Å | 1.73Å | |
| C19 | S20 | sing | 1.76Å | 1.72Å | Aromatic |
| C19 | C18 | doub | 1.33Å | 1.38Å | Aromatic |
| S20 | C16 | sing | 1.76Å | 1.72Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.38Å | Aromatic |
| C15 | N11 | sing | 1.36Å | 1.36Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.35Å | |
| N12 | N13 | doub | 1.29Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.29Å | |
| C5 | N22 | trip | 1.14Å | 1.16Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | S21 | O23 | 109.5° | 123.1° |
| O22 | S21 | N24 | 109.9° | 106.4° |
| O22 | S21 | C19 | 108.9° | 106.4° |
| O23 | S21 | N24 | 109.5° | 106.4° |
| O23 | S21 | C19 | 113.2° | 106.4° |
| N24 | S21 | C19 | 105.8° | 107.2° |
| S21 | N24 | H242 | 109.5° | 120.0° |
| S21 | N24 | H241 | 109.5° | 120.0° |
| S21 | C19 | S20 | 120.7° | 125.1° |
| S21 | C19 | C18 | 129.9° | 125.1° |
| S20 | C19 | C18 | 108.7° | 109.8° |
| C19 | S20 | C16 | 93.6° | 91.0° |
| C19 | C18 | C17 | 115.0° | 115.1° |
| C19 | C18 | H18 | 122.5° | 122.5° |
| S20 | C16 | C17 | 111.3° | 109.5° |
| S20 | C16 | C14 | 119.3° | 125.2° |
| C17 | C16 | C14 | 129.2° | 125.3° |
| C16 | C17 | C18 | 110.9° | 114.7° |
| C16 | C17 | H17 | 124.5° | 122.7° |
| C16 | C14 | C15 | 127.2° | 125.7° |
| C16 | C14 | N13 | 117.5° | 125.7° |
| C17 | C18 | H18 | 122.5° | 122.5° |
| C18 | C17 | H17 | 124.6° | 122.6° |
| C15 | C14 | N13 | 115.2° | 108.6° |
| C14 | C15 | N11 | 98.9° | 106.6° |
| C14 | C15 | H15 | 130.5° | 126.6° |
| C14 | N13 | N12 | 106.6° | 109.8° |
| C15 | N11 | N12 | 116.4° | 106.6° |
| C15 | N11 | C10 | 123.9° | 126.8° |
| N11 | C15 | H15 | 130.6° | 126.7° |
| N12 | N11 | C10 | 119.6° | 126.7° |
| N11 | N12 | N13 | 102.7° | 108.4° |
| N11 | C10 | C9 | 123.8° | 120.0° |
| N11 | C10 | C3 | 120.4° | 120.0° |
| C9 | C10 | C3 | 115.8° | 120.0° |
| C10 | C9 | C8 | 122.4° | 120.3° |
| C10 | C9 | H9 | 118.8° | 119.8° |
| C10 | C3 | C4 | 122.2° | 119.8° |
| C10 | C3 | H3 | 118.9° | 120.1° |
| C9 | C8 | C7 | 120.5° | 120.2° |
| C8 | C9 | H9 | 118.8° | 119.9° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C7 | C4 | 118.4° | 120.0° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C8 | C7 | H7 | 120.8° | 120.0° |
| C7 | C4 | C3 | 120.7° | 119.8° |
| C7 | C4 | C5 | 119.8° | 120.1° |
| C4 | C7 | H7 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C4 | C3 | H3 | 118.9° | 120.2° |
| C4 | C5 | N22 | 178.1° | 180.0° |
| H242 | N24 | H241 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | S21 | O23 | N24 | 120.5° | 122.9° |
| O22 | S21 | O23 | C19 | 121.8° | 123.0° |
| O22 | S21 | N24 | C19 | 117.4° | 113.6° |
| O22 | S21 | C19 | S20 | 12.0° | 156.5° |
| O22 | S21 | C19 | C18 | 178.9° | 23.8° |
| O22 | S21 | N24 | H242 | 180.0° | 6.4° |
| O22 | S21 | N24 | H241 | 60.0° | 173.5° |
| O23 | S21 | N24 | C19 | 122.3° | 113.5° |
| O23 | S21 | C19 | S20 | 110.1° | 23.6° |
| O23 | S21 | C19 | C18 | 59.0° | 156.7° |
| O23 | S21 | N24 | H242 | 59.8° | 126.5° |
| O23 | S21 | N24 | H241 | 60.2° | 53.6° |
| N24 | S21 | C19 | S20 | 130.0° | 90.0° |
| N24 | S21 | C19 | C18 | 60.9° | 89.7° |
| S21 | N24 | H242 | H241 | 120.0° | 179.9° |
| S21 | C19 | S20 | C18 | 171.2° | 179.8° |
| S21 | C19 | S20 | C16 | 175.6° | 180.0° |
| S21 | C19 | C18 | C17 | 177.7° | 179.8° |
| C19 | S21 | N24 | H242 | 62.5° | 120.0° |
| C19 | S21 | N24 | H241 | 177.4° | 59.9° |
| S21 | C19 | C18 | H18 | 2.3° | 0.0° |
| C19 | S20 | C16 | C17 | 0.2° | 0.0° |
| C19 | S20 | C16 | C14 | 175.2° | 180.0° |
| S20 | C19 | C18 | C17 | 7.6° | 0.4° |
| S20 | C19 | C18 | H18 | 172.4° | 179.7° |
| C18 | C19 | S20 | C16 | 4.4° | 0.3° |
| C19 | C18 | C17 | C16 | 7.6° | 0.4° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C19 | C18 | C17 | H17 | 172.4° | 179.7° |
| S20 | C16 | C17 | C14 | 174.9° | 180.0° |
| S20 | C16 | C17 | C18 | 3.9° | 0.2° |
| S20 | C16 | C14 | C15 | 175.5° | 0.0° |
| S20 | C16 | C14 | N13 | 8.0° | 179.7° |
| S20 | C16 | C17 | H17 | 176.1° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | C14 | C15 | 10.0° | 179.9° |
| C17 | C16 | C14 | N13 | 166.5° | 0.3° |
| C16 | C17 | C18 | H18 | 172.4° | 179.7° |
| C14 | C16 | C17 | C18 | 178.8° | 179.8° |
| C16 | C14 | C15 | N13 | 176.6° | 179.7° |
| C16 | C14 | C15 | N11 | 179.3° | 180.0° |
| C16 | C14 | N13 | N12 | 178.2° | 179.9° |
| C14 | C16 | C17 | H17 | 1.2° | 0.1° |
| C16 | C14 | C15 | H15 | 0.7° | 0.1° |
| C14 | C15 | N11 | H15 | 180.0° | 180.0° |
| C14 | C15 | N11 | N12 | 3.2° | 0.0° |
| C14 | C15 | N11 | C10 | 178.9° | 180.0° |
| C15 | C14 | N13 | N12 | 1.3° | 0.4° |
| N13 | C14 | C15 | N11 | 2.6° | 0.3° |
| C14 | N13 | N12 | N11 | 0.7° | 0.4° |
| N13 | C14 | C15 | H15 | 177.4° | 179.7° |
| C15 | N11 | N12 | C10 | 178.0° | 180.0° |
| C15 | N11 | N12 | N13 | 2.6° | 0.2° |
| C15 | N11 | C10 | C9 | 25.4° | 4.9° |
| C15 | N11 | C10 | C3 | 154.4° | 175.2° |
| N12 | N11 | C10 | C9 | 152.5° | 175.0° |
| N12 | N11 | C10 | C3 | 27.8° | 4.8° |
| N12 | N11 | C15 | H15 | 176.8° | 180.0° |
| C10 | N11 | N12 | N13 | 179.4° | 179.7° |
| N11 | C10 | C9 | C3 | 179.8° | 179.8° |
| N11 | C10 | C9 | C8 | 178.6° | 180.0° |
| N11 | C10 | C3 | C4 | 179.8° | 179.7° |
| C10 | N11 | C15 | H15 | 1.1° | 0.0° |
| N11 | C10 | C9 | H9 | 1.4° | 0.1° |
| N11 | C10 | C3 | H3 | 0.2° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.4° | 0.1° |
| C9 | C10 | C3 | C4 | 0.0° | 0.5° |
| C9 | C10 | C3 | H3 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 178.5° | 180.0° |
| C3 | C10 | C9 | C8 | 1.2° | 0.2° |
| C10 | C3 | C4 | C7 | 1.0° | 0.5° |
| C10 | C3 | C4 | H3 | 180.0° | 179.8° |
| C10 | C3 | C4 | C5 | 177.1° | 179.7° |
| C3 | C10 | C9 | H9 | 178.8° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C4 | 0.4° | 0.0° |
| C9 | C8 | C7 | H7 | 179.6° | 179.9° |
| C8 | C7 | C4 | H7 | 180.0° | 180.0° |
| C8 | C7 | C4 | C3 | 0.8° | 0.2° |
| C8 | C7 | C4 | C5 | 176.9° | 180.0° |
| C7 | C8 | C9 | H9 | 178.5° | 180.0° |
| C7 | C4 | C3 | C5 | 176.1° | 179.8° |
| C7 | C4 | C5 | N22 | 98.7° | 114.2° |
| C7 | C4 | C3 | H3 | 179.0° | 179.7° |
| C4 | C7 | C8 | H8 | 179.6° | 180.0° |
| C3 | C4 | C5 | N22 | 77.4° | 65.6° |
| C3 | C4 | C7 | H7 | 179.3° | 179.8° |
| C5 | C4 | C3 | H3 | 2.9° | 0.1° |
| C5 | C4 | C7 | H7 | 3.2° | 0.0° |
| H18 | C18 | C17 | H17 | 7.6° | 0.1° |
| H9 | C9 | C8 | H8 | 1.5° | 0.1° |
| H8 | C8 | C7 | H7 | 0.5° | 0.0° |
