18J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C10 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | doub | 1.34Å | 1.33Å | |
| C12 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N20 | sing | 1.39Å | 1.34Å | |
| N20 | S21 | sing | 1.66Å | 1.56Å | |
| O22 | S21 | doub | 1.42Å | 1.44Å | |
| S21 | C24 | sing | 1.81Å | 1.67Å | |
| S21 | O23 | doub | 1.42Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 116.1° | 119.9° |
| O1 | C2 | C7 | 124.6° | 119.9° |
| C2 | O1 | H18 | 109.5° | 114.0° |
| C10 | C3 | C2 | 123.6° | 120.0° |
| C10 | C3 | C4 | 115.4° | 119.9° |
| C3 | C10 | H19 | 109.5° | 109.5° |
| C3 | C10 | H20 | 109.5° | 109.5° |
| C3 | C10 | H21 | 109.4° | 109.5° |
| C3 | C2 | C7 | 119.1° | 120.2° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C7 | C8 | 119.8° | 120.0° |
| C2 | C7 | C6 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| C4 | C5 | C6 | 119.4° | 119.8° |
| C4 | C5 | C11 | 118.8° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C6 | C5 | C11 | 121.8° | 120.1° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C5 | C11 | C12 | 120.8° | 120.0° |
| C5 | C11 | H17 | 119.6° | 120.0° |
| C11 | C12 | C14 | 116.9° | 120.0° |
| C11 | C12 | H16 | 121.5° | 120.0° |
| C12 | C11 | H17 | 119.6° | 120.0° |
| C12 | C14 | C19 | 124.6° | 120.1° |
| C12 | C14 | C15 | 114.4° | 120.0° |
| C14 | C12 | H16 | 121.6° | 120.0° |
| C19 | C14 | C15 | 120.9° | 119.8° |
| C14 | C19 | C18 | 119.2° | 119.9° |
| C14 | C19 | H13 | 120.4° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C14 | C15 | H14 | 120.1° | 120.1° |
| C19 | C18 | C17 | 118.6° | 120.1° |
| C19 | C18 | H12 | 120.7° | 120.0° |
| C18 | C19 | H13 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | H14 | 120.1° | 120.0° |
| C15 | C16 | H15 | 119.8° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.1° |
| C16 | C17 | N20 | 115.9° | 119.9° |
| C17 | C16 | H15 | 119.8° | 119.9° |
| C18 | C17 | N20 | 123.0° | 120.0° |
| C17 | C18 | H12 | 120.7° | 119.9° |
| C17 | N20 | S21 | 122.1° | 120.0° |
| C17 | N20 | H11 | 106.2° | 120.0° |
| N20 | S21 | O22 | 112.2° | 104.2° |
| N20 | S21 | C24 | 97.4° | 104.5° |
| N20 | S21 | O23 | 112.8° | 104.3° |
| S21 | N20 | H11 | 106.2° | 120.0° |
| O22 | S21 | C24 | 110.8° | 110.5° |
| O22 | S21 | O23 | 111.9° | 121.1° |
| C24 | S21 | O23 | 110.8° | 110.6° |
| S21 | C24 | C25 | 110.0° | 109.5° |
| S21 | C24 | H9 | 109.3° | 109.5° |
| S21 | C24 | H10 | 109.3° | 109.5° |
| C24 | C25 | H6 | 109.5° | 109.5° |
| C24 | C25 | H7 | 109.4° | 109.5° |
| C24 | C25 | H8 | 109.4° | 109.5° |
| C25 | C24 | H9 | 109.4° | 109.5° |
| C25 | C24 | H10 | 109.3° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C25 | H7 | 109.5° | 109.4° |
| H6 | C25 | H8 | 109.5° | 109.4° |
| H7 | C25 | H8 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H19 | C10 | H21 | 109.5° | 109.4° |
| H20 | C10 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C10 | 5.6° | 0.3° |
| O1 | C2 | C3 | C7 | 174.8° | 179.7° |
| O1 | C2 | C7 | C8 | 1.6° | 0.3° |
| O1 | C2 | C3 | C4 | 178.6° | 179.7° |
| O1 | C2 | C7 | C6 | 179.2° | 179.7° |
| C10 | C3 | C2 | C4 | 173.0° | 180.0° |
| C10 | C3 | C2 | C7 | 179.6° | 180.0° |
| C10 | C3 | C4 | C5 | 179.1° | 180.0° |
| C10 | C3 | C4 | H1 | 0.9° | 0.1° |
| C3 | C10 | H19 | H20 | 120.0° | 120.0° |
| C3 | C10 | H19 | H21 | 120.0° | 120.0° |
| C3 | C10 | H20 | H21 | 120.0° | 120.0° |
| C3 | C2 | C7 | C8 | 175.9° | 179.9° |
| C3 | C2 | C7 | C6 | 4.8° | 0.0° |
| C2 | C3 | C4 | C5 | 5.6° | 0.0° |
| C2 | C3 | C4 | H1 | 174.4° | 179.9° |
| C3 | C2 | O1 | H18 | 180.0° | 90.0° |
| C2 | C3 | C10 | H19 | 86.1° | 90.0° |
| C2 | C3 | C10 | H20 | 153.9° | 150.0° |
| C2 | C3 | C10 | H21 | 33.9° | 30.0° |
| C2 | C7 | C8 | C6 | 179.3° | 180.0° |
| C7 | C2 | C3 | C4 | 6.6° | 0.0° |
| C2 | C7 | C6 | C5 | 2.1° | 0.0° |
| C2 | C7 | C6 | H2 | 177.8° | 180.0° |
| C2 | C7 | C8 | H3 | 90.4° | 90.0° |
| C2 | C7 | C8 | H4 | 149.6° | 150.0° |
| C2 | C7 | C8 | H5 | 29.6° | 30.0° |
| C7 | C2 | O1 | H18 | 5.5° | 90.3° |
| C8 | C7 | C6 | C5 | 178.6° | 180.0° |
| C8 | C7 | C6 | H2 | 1.4° | 0.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C3 | C4 | C5 | C11 | 178.9° | 179.9° |
| C4 | C3 | C10 | H19 | 87.2° | 90.0° |
| C4 | C3 | C10 | H20 | 32.8° | 30.0° |
| C4 | C3 | C10 | H21 | 152.8° | 150.0° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C11 | 179.4° | 179.9° |
| C6 | C7 | C8 | H3 | 90.4° | 90.0° |
| C6 | C7 | C8 | H4 | 29.6° | 30.0° |
| C6 | C7 | C8 | H5 | 149.6° | 150.0° |
| C4 | C5 | C6 | C11 | 178.3° | 179.9° |
| C4 | C5 | C11 | C12 | 0.1° | 180.0° |
| C4 | C5 | C6 | H2 | 178.9° | 180.0° |
| C4 | C5 | C11 | H17 | 179.9° | 0.1° |
| C6 | C5 | C11 | C12 | 178.5° | 0.1° |
| C6 | C5 | C4 | H1 | 177.2° | 179.9° |
| C6 | C5 | C11 | H17 | 1.5° | 180.0° |
| C5 | C11 | C12 | H17 | 180.0° | 179.9° |
| C5 | C11 | C12 | C14 | 179.5° | 180.0° |
| C11 | C5 | C4 | H1 | 1.2° | 0.0° |
| C11 | C5 | C6 | H2 | 0.6° | 0.1° |
| C5 | C11 | C12 | H16 | 0.4° | 0.0° |
| C11 | C12 | C14 | H16 | 180.0° | 180.0° |
| C11 | C12 | C14 | C19 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 0.2° | 0.0° |
| C12 | C14 | C19 | C15 | 179.9° | 179.9° |
| C12 | C14 | C19 | C18 | 179.8° | 179.9° |
| C12 | C14 | C15 | C16 | 179.6° | 179.8° |
| C12 | C14 | C19 | H13 | 0.2° | 0.0° |
| C12 | C14 | C15 | H14 | 0.4° | 0.0° |
| C14 | C12 | C11 | H17 | 0.5° | 0.0° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.3° | 0.3° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | H12 | 180.0° | 180.0° |
| C19 | C14 | C15 | H14 | 179.8° | 180.0° |
| C19 | C14 | C12 | H16 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.5° |
| C15 | C14 | C19 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 179.6° | 179.9° |
| C15 | C14 | C12 | H16 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | N20 | 176.8° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.5° |
| C15 | C16 | C17 | C18 | 0.3° | 0.5° |
| C15 | C16 | C17 | N20 | 176.8° | 179.8° |
| C16 | C17 | C18 | N20 | 176.9° | 179.8° |
| C16 | C17 | N20 | S21 | 172.9° | 75.6° |
| C16 | C17 | N20 | H11 | 51.1° | 104.5° |
| C16 | C17 | C18 | H12 | 179.9° | 179.8° |
| C17 | C16 | C15 | H14 | 179.6° | 179.7° |
| C18 | C17 | N20 | S21 | 10.1° | 104.7° |
| C18 | C17 | N20 | H11 | 131.8° | 75.2° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.7° | 180.0° |
| C17 | N20 | S21 | H11 | 121.7° | 179.9° |
| C17 | N20 | S21 | O22 | 13.6° | 52.5° |
| C17 | N20 | S21 | C24 | 102.5° | 63.6° |
| C17 | N20 | S21 | O23 | 141.1° | 179.7° |
| N20 | C17 | C18 | H12 | 3.2° | 0.0° |
| N20 | C17 | C16 | H15 | 3.2° | 0.2° |
| N20 | S21 | O22 | C24 | 107.7° | 111.7° |
| N20 | S21 | O22 | O23 | 128.0° | 116.8° |
| N20 | S21 | C24 | O23 | 117.9° | 111.7° |
| N20 | S21 | C24 | C25 | 48.5° | 175.9° |
| N20 | S21 | C24 | H9 | 168.6° | 64.1° |
| N20 | S21 | C24 | H10 | 71.5° | 55.9° |
| O22 | S21 | C24 | O23 | 124.9° | 136.8° |
| O22 | S21 | C24 | C25 | 165.8° | 72.6° |
| O22 | S21 | C24 | H9 | 74.1° | 47.5° |
| O22 | S21 | C24 | H10 | 45.7° | 167.5° |
| O22 | S21 | N20 | H11 | 135.3° | 127.6° |
| S21 | C24 | C25 | H9 | 120.1° | 120.0° |
| S21 | C24 | C25 | H10 | 120.1° | 120.0° |
| S21 | C24 | C25 | H6 | 180.0° | 60.0° |
| S21 | C24 | C25 | H7 | 60.0° | 180.0° |
| S21 | C24 | C25 | H8 | 60.0° | 60.0° |
| S21 | C24 | H9 | H10 | 119.8° | 120.0° |
| C24 | S21 | N20 | H11 | 19.2° | 116.4° |
| O23 | S21 | C24 | C25 | 69.4° | 64.2° |
| O23 | S21 | C24 | H9 | 50.7° | 175.8° |
| O23 | S21 | C24 | H10 | 170.5° | 55.8° |
| O23 | S21 | N20 | H11 | 97.1° | 0.3° |
| C24 | C25 | H6 | H7 | 120.0° | 120.0° |
| C24 | C25 | H6 | H8 | 120.0° | 120.0° |
| C24 | C25 | H7 | H8 | 120.0° | 120.0° |
| C25 | C24 | H9 | H10 | 119.8° | 120.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C25 | H7 | H8 | 120.0° | 119.9° |
| H6 | C25 | C24 | H9 | 59.9° | 180.0° |
| H6 | C25 | C24 | H10 | 59.9° | 60.0° |
| H7 | C25 | C24 | H9 | 179.9° | 60.0° |
| H7 | C25 | C24 | H10 | 60.1° | 60.0° |
| H8 | C25 | C24 | H9 | 60.1° | 60.1° |
| H8 | C25 | C24 | H10 | 179.9° | 180.0° |
| H12 | C18 | C19 | H13 | 0.0° | 0.0° |
| H14 | C15 | C16 | H15 | 0.4° | 0.2° |
| H16 | C12 | C11 | H17 | 179.6° | 179.9° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
