QSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.38Å | Aromatic |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C21 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.75Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.43Å | Aromatic |
| C26 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
| S20 | C07 | sing | 1.76Å | 1.73Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.47Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| N06 | C07 | doub | 1.30Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.46Å | 1.45Å | |
| C07 | C08 | sing | 1.41Å | 1.53Å | |
| C10 | C11 | doub | 1.35Å | 1.40Å | |
| C10 | C09 | sing | 1.47Å | 1.38Å | |
| C11 | N12 | sing | 1.37Å | 1.35Å | |
| C08 | C09 | doub | 1.38Å | 1.33Å | |
| C09 | C19 | sing | 1.48Å | 1.42Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N12 | C14 | sing | 1.38Å | 1.39Å | |
| C19 | C14 | doub | 1.40Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C23 | C22 | C21 | 119.2° | 120.2° |
| C23 | C22 | H17 | 120.4° | 119.8° |
| C22 | C23 | H18 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.6° |
| C24 | C23 | H18 | 119.6° | 120.0° |
| C23 | C24 | H19 | 120.0° | 119.7° |
| C22 | C21 | C26 | 120.0° | 120.4° |
| C22 | C21 | S20 | 135.5° | 131.1° |
| C21 | C22 | H17 | 120.4° | 119.9° |
| C24 | C25 | C26 | 119.3° | 120.4° |
| C25 | C24 | H19 | 120.0° | 119.7° |
| C24 | C25 | H20 | 120.3° | 119.8° |
| O04 | C03 | N02 | 121.1° | 120.0° |
| O04 | C03 | C05 | 119.3° | 120.0° |
| C26 | C21 | S20 | 104.5° | 108.5° |
| C21 | C26 | C25 | 120.7° | 118.3° |
| C21 | C26 | N06 | 116.4° | 113.0° |
| C21 | S20 | C07 | 95.3° | 90.5° |
| C25 | C26 | N06 | 122.9° | 128.6° |
| C26 | C25 | H20 | 120.3° | 119.8° |
| C26 | N06 | C07 | 117.3° | 117.7° |
| C26 | N06 | C05 | 119.8° | 121.2° |
| S20 | C07 | N06 | 106.5° | 110.3° |
| S20 | C07 | C08 | 128.3° | 124.9° |
| C01 | N02 | C03 | 120.5° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.4° | 109.5° |
| C01 | N02 | H21 | 119.7° | 120.0° |
| N02 | C03 | C05 | 119.6° | 120.0° |
| C03 | N02 | H21 | 119.8° | 120.0° |
| C03 | C05 | N06 | 112.4° | 109.5° |
| C03 | C05 | H6 | 108.7° | 109.4° |
| C03 | C05 | H7 | 108.7° | 109.5° |
| C07 | N06 | C05 | 122.9° | 121.1° |
| N06 | C07 | C08 | 125.2° | 124.9° |
| N06 | C05 | H6 | 108.7° | 109.5° |
| N06 | C05 | H7 | 108.7° | 109.5° |
| C07 | C08 | C09 | 127.0° | 120.0° |
| C07 | C08 | H8 | 116.5° | 120.0° |
| C11 | C10 | C09 | 119.9° | 119.0° |
| C10 | C11 | N12 | 120.1° | 122.0° |
| C11 | C10 | H1 | 120.1° | 120.5° |
| C10 | C11 | H2 | 119.9° | 119.0° |
| C10 | C09 | C08 | 123.5° | 121.6° |
| C10 | C09 | C19 | 119.1° | 116.9° |
| C09 | C10 | H1 | 120.1° | 120.5° |
| C11 | N12 | C13 | 118.9° | 119.1° |
| C11 | N12 | C14 | 121.2° | 121.7° |
| N12 | C11 | H2 | 119.9° | 119.0° |
| C08 | C09 | C19 | 117.4° | 121.6° |
| C09 | C08 | H8 | 116.5° | 120.0° |
| C09 | C19 | C14 | 119.9° | 118.1° |
| C09 | C19 | C18 | 120.0° | 121.6° |
| C13 | N12 | C14 | 119.9° | 119.2° |
| N12 | C13 | H10 | 109.5° | 109.5° |
| N12 | C13 | H11 | 109.5° | 109.4° |
| N12 | C13 | H12 | 109.5° | 109.5° |
| N12 | C14 | C19 | 119.8° | 119.5° |
| N12 | C14 | C15 | 120.8° | 121.1° |
| C14 | C19 | C18 | 120.1° | 120.2° |
| C19 | C14 | C15 | 119.4° | 119.4° |
| C19 | C18 | C17 | 120.3° | 119.5° |
| C19 | C18 | H16 | 119.9° | 120.2° |
| C14 | C15 | C16 | 120.4° | 119.9° |
| C14 | C15 | H13 | 119.8° | 120.1° |
| C18 | C17 | C16 | 119.8° | 120.3° |
| C18 | C17 | H15 | 120.1° | 119.9° |
| C17 | C18 | H16 | 119.8° | 120.2° |
| C15 | C16 | C17 | 120.0° | 120.7° |
| C16 | C15 | H13 | 119.8° | 120.1° |
| C15 | C16 | H14 | 120.0° | 119.7° |
| C17 | C16 | H14 | 120.0° | 119.6° |
| C16 | C17 | H15 | 120.1° | 119.8° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C21 | C26 | 0.1° | 0.0° |
| C23 | C22 | C21 | S20 | 179.2° | 179.9° |
| C22 | C23 | C24 | H19 | 179.7° | 179.9° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | H19 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C24 | C23 | C22 | H17 | 179.9° | 179.9° |
| C23 | C24 | C25 | H20 | 179.4° | 180.0° |
| C22 | C21 | C26 | S20 | 179.3° | 179.9° |
| C22 | C21 | C26 | C25 | 0.2° | 0.0° |
| C22 | C21 | C26 | N06 | 179.6° | 180.0° |
| C22 | C21 | S20 | C07 | 179.5° | 179.9° |
| C21 | C22 | C23 | H18 | 179.9° | 180.0° |
| C24 | C25 | C26 | C21 | 0.5° | 0.0° |
| C24 | C25 | C26 | H20 | 180.0° | 180.0° |
| C24 | C25 | C26 | N06 | 179.9° | 180.0° |
| C25 | C24 | C23 | H18 | 179.7° | 180.0° |
| O04 | C03 | N02 | C01 | 0.3° | 0.0° |
| O04 | C03 | N02 | C05 | 179.9° | 179.9° |
| O04 | C03 | C05 | N06 | 31.3° | 0.1° |
| O04 | C03 | C05 | H6 | 89.1° | 120.1° |
| O04 | C03 | C05 | H7 | 151.8° | 120.0° |
| O04 | C03 | N02 | H21 | 179.7° | 179.9° |
| C21 | C26 | C25 | N06 | 179.4° | 179.9° |
| C26 | C21 | S20 | C07 | 0.4° | 0.2° |
| C21 | C26 | N06 | C07 | 0.1° | 0.2° |
| C21 | C26 | N06 | C05 | 179.8° | 179.9° |
| C26 | C21 | C22 | H17 | 179.9° | 180.0° |
| C21 | C26 | C25 | H20 | 179.4° | 180.0° |
| S20 | C21 | C26 | C25 | 179.2° | 179.9° |
| S20 | C21 | C26 | N06 | 0.2° | 0.1° |
| C21 | S20 | C07 | N06 | 0.4° | 0.3° |
| C21 | S20 | C07 | C08 | 179.8° | 180.0° |
| S20 | C21 | C22 | H17 | 0.8° | 0.1° |
| C25 | C26 | N06 | C07 | 179.4° | 179.9° |
| C25 | C26 | N06 | C05 | 0.8° | 0.0° |
| C26 | C25 | C24 | H19 | 179.4° | 179.9° |
| C26 | N06 | C07 | S20 | 0.3° | 0.3° |
| C26 | N06 | C05 | C03 | 101.1° | 89.9° |
| C26 | N06 | C07 | C05 | 179.7° | 179.9° |
| C26 | N06 | C07 | C08 | 179.7° | 180.0° |
| C26 | N06 | C05 | H6 | 19.4° | 30.1° |
| C26 | N06 | C05 | H7 | 138.5° | 150.0° |
| N06 | C26 | C25 | H20 | 0.1° | 0.0° |
| S20 | C07 | N06 | C08 | 179.4° | 179.7° |
| S20 | C07 | N06 | C05 | 179.9° | 179.8° |
| S20 | C07 | C08 | C09 | 7.7° | 6.9° |
| S20 | C07 | C08 | H8 | 172.3° | 173.2° |
| C01 | N02 | C03 | H21 | 180.0° | 180.0° |
| C01 | N02 | C03 | C05 | 179.8° | 180.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C03 | C05 | N06 | 148.6° | 180.0° |
| C03 | N02 | C01 | H3 | 180.0° | 60.0° |
| C03 | N02 | C01 | H4 | 60.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 180.0° |
| N02 | C03 | C05 | H6 | 91.0° | 60.0° |
| N02 | C03 | C05 | H7 | 28.2° | 60.0° |
| C03 | C05 | N06 | C07 | 79.2° | 90.0° |
| C03 | C05 | N06 | H6 | 120.4° | 120.0° |
| C03 | C05 | N06 | H7 | 120.4° | 120.1° |
| C03 | C05 | H6 | H7 | 118.7° | 120.0° |
| C05 | C03 | N02 | H21 | 0.2° | 0.0° |
| N06 | C07 | C08 | C09 | 171.5° | 172.8° |
| C07 | N06 | C05 | H6 | 160.4° | 150.1° |
| C07 | N06 | C05 | H7 | 41.2° | 30.1° |
| N06 | C07 | C08 | H8 | 8.5° | 7.2° |
| C05 | N06 | C07 | C08 | 0.6° | 0.1° |
| N06 | C05 | H6 | H7 | 118.6° | 120.0° |
| C07 | C08 | C09 | C10 | 9.8° | 11.6° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C19 | 171.5° | 168.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | N12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 179.1° | 167.3° |
| C11 | C10 | C09 | C19 | 0.4° | 12.6° |
| C10 | C11 | N12 | C13 | 179.8° | 165.7° |
| C10 | C11 | N12 | C14 | 0.1° | 14.3° |
| C09 | C10 | C11 | N12 | 0.2° | 0.3° |
| C10 | C09 | C08 | C19 | 178.7° | 179.9° |
| C10 | C09 | C19 | C14 | 0.5° | 12.4° |
| C10 | C09 | C19 | C18 | 179.8° | 167.6° |
| C09 | C10 | C11 | H2 | 179.8° | 179.7° |
| C10 | C09 | C08 | H8 | 170.3° | 168.4° |
| C11 | N12 | C13 | C14 | 179.7° | 180.0° |
| C11 | N12 | C14 | C19 | 0.2° | 14.1° |
| C11 | N12 | C14 | C15 | 179.7° | 166.1° |
| N12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | N12 | C13 | H10 | 180.0° | 0.0° |
| C11 | N12 | C13 | H11 | 60.0° | 120.0° |
| C11 | N12 | C13 | H12 | 60.0° | 120.1° |
| C08 | C09 | C19 | C14 | 179.3° | 167.5° |
| C08 | C09 | C19 | C18 | 1.0° | 12.5° |
| C08 | C09 | C10 | H1 | 0.9° | 13.0° |
| C09 | C19 | C14 | N12 | 0.4° | 0.4° |
| C09 | C19 | C14 | C18 | 179.7° | 180.0° |
| C09 | C19 | C14 | C15 | 179.5° | 179.8° |
| C09 | C19 | C18 | C17 | 179.5° | 179.8° |
| C19 | C09 | C10 | H1 | 179.6° | 167.1° |
| C19 | C09 | C08 | H8 | 8.5° | 11.7° |
| C09 | C19 | C18 | H16 | 0.5° | 0.1° |
| C13 | N12 | C14 | C19 | 179.9° | 165.9° |
| C13 | N12 | C14 | C15 | 0.0° | 13.9° |
| C13 | N12 | C11 | H2 | 0.2° | 14.2° |
| N12 | C13 | H10 | H11 | 120.0° | 120.0° |
| N12 | C13 | H10 | H12 | 120.0° | 120.0° |
| N12 | C13 | H11 | H12 | 120.0° | 119.9° |
| N12 | C14 | C19 | C15 | 180.0° | 179.8° |
| N12 | C14 | C19 | C18 | 179.9° | 179.6° |
| N12 | C14 | C15 | C16 | 180.0° | 179.7° |
| C14 | N12 | C11 | H2 | 179.9° | 165.7° |
| C14 | N12 | C13 | H10 | 0.3° | 180.0° |
| C14 | N12 | C13 | H11 | 119.7° | 60.0° |
| C14 | N12 | C13 | H12 | 120.3° | 60.0° |
| N12 | C14 | C15 | H13 | 0.0° | 0.3° |
| C14 | C19 | C18 | C17 | 0.2° | 0.2° |
| C19 | C14 | C15 | C16 | 0.1° | 0.1° |
| C19 | C14 | C15 | H13 | 179.9° | 179.9° |
| C14 | C19 | C18 | H16 | 179.8° | 179.9° |
| C18 | C19 | C14 | C15 | 0.1° | 0.2° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | H16 | 179.9° | 179.9° |
| H1 | C10 | C11 | H2 | 0.2° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | N02 | H21 | 0.0° | 120.0° |
| H4 | C01 | N02 | H21 | 120.0° | 120.0° |
| H5 | C01 | N02 | H21 | 120.0° | 0.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.1° |
| H14 | C16 | C17 | H15 | 0.1° | 0.0° |
| H15 | C17 | C18 | H16 | 0.1° | 0.1° |
| H17 | C22 | C23 | H18 | 0.1° | 0.0° |
| H18 | C23 | C24 | H19 | 0.3° | 0.1° |
| H19 | C24 | C25 | H20 | 0.7° | 0.0° |
