SS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C25 | C17 | sing | 1.51Å | 1.52Å | |
| C1 | C20 | sing | 1.48Å | 1.51Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| O1 | C24 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C18 | doub | 1.32Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | O1 | sing | 1.36Å | 1.41Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| C23 | C25 | sing | 1.53Å | 1.56Å | |
| C23 | N4 | sing | 1.47Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | HA | sing | 0.97Å | 1.00Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9C3 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N4 | H4N1 | sing | 1.01Å | 1.00Å | |
| N4 | H4N2 | sing | 1.01Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | N5 | 111.1° | 110.1° |
| N1 | C8 | C3 | 105.7° | 107.8° |
| N1 | C8 | C9 | 124.8° | 126.1° |
| N1 | N5 | C4 | 112.4° | 109.1° |
| N1 | N5 | HA | 123.8° | 125.5° |
| C19 | N3 | C18 | 120.3° | 121.9° |
| N3 | C19 | C20 | 122.3° | 120.7° |
| N3 | C19 | H19 | 118.8° | 119.6° |
| C3 | C4 | C5 | 119.8° | 119.7° |
| C4 | C3 | C8 | 107.3° | 106.3° |
| C4 | C3 | C2 | 119.5° | 119.8° |
| C3 | C4 | N5 | 103.5° | 106.7° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C5 | C4 | N5 | 136.6° | 133.6° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | C1 | 121.8° | 120.7° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.1° | 119.6° |
| C6 | C1 | C20 | 121.7° | 119.9° |
| C6 | C1 | C2 | 117.4° | 120.2° |
| C1 | C6 | H6 | 119.1° | 119.7° |
| C3 | C8 | C9 | 129.5° | 126.1° |
| C8 | C3 | C2 | 133.2° | 133.9° |
| C13 | C17 | C25 | 120.8° | 120.0° |
| C17 | C13 | C14 | 120.7° | 120.0° |
| C13 | C17 | C16 | 118.9° | 120.0° |
| C17 | C13 | H13 | 119.6° | 120.0° |
| C14 | C15 | C26 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C26 | C16 | 120.3° | 120.0° |
| C15 | C26 | H26 | 119.9° | 120.0° |
| C26 | C15 | H15 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | 109.5° | 109.5° |
| C8 | C9 | H9C2 | 109.4° | 109.4° |
| C8 | C9 | H9C3 | 109.5° | 109.5° |
| C25 | C17 | C16 | 120.3° | 120.0° |
| C17 | C25 | C23 | 114.5° | 109.5° |
| C17 | C25 | H251 | 107.8° | 109.5° |
| C17 | C25 | H252 | 106.7° | 109.5° |
| C1 | C20 | C21 | 121.5° | 120.5° |
| C20 | C1 | C2 | 120.9° | 119.9° |
| C1 | C20 | C19 | 121.9° | 120.5° |
| C20 | C21 | C22 | 122.0° | 118.2° |
| C21 | C20 | C19 | 116.6° | 119.0° |
| C20 | C21 | H21 | 119.0° | 120.9° |
| C21 | C22 | C18 | 116.3° | 119.2° |
| C21 | C22 | O1 | 127.0° | 120.4° |
| C22 | C21 | H21 | 119.0° | 120.9° |
| C24 | O1 | C22 | 120.5° | 117.0° |
| O1 | C24 | C23 | 109.0° | 109.5° |
| O1 | C24 | H241 | 109.6° | 109.4° |
| O1 | C24 | H242 | 109.7° | 109.5° |
| C1 | C2 | C3 | 121.7° | 119.4° |
| C1 | C2 | H2 | 119.1° | 120.3° |
| C3 | C2 | H2 | 119.1° | 120.3° |
| C4 | N5 | HA | 123.8° | 125.4° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C17 | C16 | C26 | 120.3° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.1° |
| C22 | C18 | N3 | 122.4° | 120.9° |
| C18 | C22 | O1 | 116.7° | 120.4° |
| C22 | C18 | H18 | 118.8° | 119.5° |
| N3 | C18 | H18 | 118.8° | 119.5° |
| C20 | C19 | H19 | 118.9° | 119.6° |
| C26 | C16 | H16 | 119.8° | 120.0° |
| C16 | C26 | H26 | 119.9° | 120.0° |
| C24 | C23 | C25 | 114.4° | 109.5° |
| C24 | C23 | N4 | 108.2° | 109.5° |
| C23 | C24 | H241 | 109.6° | 109.5° |
| C23 | C24 | H242 | 109.8° | 109.5° |
| C24 | C23 | H23 | 106.9° | 109.5° |
| C25 | C23 | N4 | 109.3° | 109.5° |
| C25 | C23 | H23 | 105.8° | 109.5° |
| C23 | C25 | H251 | 107.8° | 109.5° |
| C23 | C25 | H252 | 106.7° | 109.5° |
| N4 | C23 | H23 | 112.3° | 109.5° |
| C23 | N4 | H4N1 | 109.5° | 111.0° |
| C23 | N4 | H4N2 | 109.5° | 111.0° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H9C1 | C9 | H9C3 | 109.5° | 109.5° |
| H9C2 | C9 | H9C3 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.1° | 109.4° |
| H251 | C25 | H252 | 113.5° | 109.4° |
| H4N1 | N4 | H4N2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | C3 | C4 | 0.1° | 0.0° |
| N1 | C8 | C3 | C9 | 179.9° | 179.9° |
| N1 | C8 | C3 | C2 | 180.0° | 180.0° |
| C8 | N1 | N5 | C4 | 0.0° | 0.0° |
| C8 | N1 | N5 | HA | 180.0° | 179.9° |
| N1 | C8 | C9 | H9C1 | 101.6° | 90.0° |
| N1 | C8 | C9 | H9C2 | 138.4° | 150.0° |
| N1 | C8 | C9 | H9C3 | 18.4° | 30.1° |
| N1 | N5 | C4 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | C5 | 179.9° | 180.0° |
| N5 | N1 | C8 | C3 | 0.1° | 0.0° |
| N5 | N1 | C8 | C9 | 179.8° | 180.0° |
| N1 | N5 | C4 | HA | 180.0° | 179.9° |
| N3 | C19 | C20 | C1 | 179.8° | 180.0° |
| N3 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | N3 | C18 | C22 | 0.2° | 0.0° |
| N3 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | N3 | C18 | H18 | 179.8° | 180.0° |
| C3 | C4 | C5 | N5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C2 | 179.9° | 179.9° |
| C4 | C3 | C8 | C9 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | N5 | HA | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C3 | C8 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N5 | HA | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C20 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | N5 | 180.0° | 180.0° |
| C6 | C1 | C20 | C2 | 179.8° | 179.9° |
| C6 | C1 | C20 | C21 | 147.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C20 | C19 | 33.1° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C8 | C3 | C2 | C1 | 179.8° | 179.9° |
| C8 | C3 | C4 | N5 | 0.1° | 0.0° |
| C8 | C3 | C2 | H2 | 0.2° | 0.1° |
| C3 | C8 | C9 | H9C1 | 78.3° | 89.9° |
| C3 | C8 | C9 | H9C2 | 41.7° | 30.1° |
| C3 | C8 | C9 | H9C3 | 161.7° | 150.0° |
| C17 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C17 | C25 | C16 | 179.9° | 179.9° |
| C17 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C17 | C16 | C26 | 0.1° | 0.1° |
| C13 | C17 | C25 | C23 | 95.9° | 90.0° |
| C13 | C17 | C25 | H251 | 24.1° | 150.0° |
| C13 | C17 | C25 | H252 | 146.3° | 30.0° |
| C13 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C13 | C14 | H14 | 179.9° | 179.7° |
| C14 | C15 | C26 | H15 | 180.0° | 179.6° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C15 | C26 | C16 | 0.2° | 0.5° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C26 | H26 | 179.8° | 179.9° |
| C26 | C15 | C14 | C13 | 0.1° | 0.4° |
| C15 | C26 | C16 | C17 | 0.1° | 0.3° |
| C15 | C26 | C16 | H26 | 180.0° | 179.7° |
| C15 | C26 | C16 | H16 | 179.9° | 179.8° |
| C26 | C15 | C14 | H14 | 179.9° | 179.5° |
| C9 | C8 | C3 | C2 | 0.1° | 0.1° |
| C8 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | H9C3 | 120.0° | 120.1° |
| C8 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C25 | C17 | C13 | C14 | 179.9° | 180.0° |
| C25 | C17 | C16 | C26 | 179.9° | 180.0° |
| C17 | C25 | C23 | C24 | 59.4° | 175.0° |
| C17 | C25 | C23 | H251 | 120.0° | 120.0° |
| C17 | C25 | C23 | H252 | 117.8° | 120.0° |
| C17 | C25 | C23 | N4 | 179.1° | 65.0° |
| C17 | C25 | C23 | H23 | 58.0° | 55.0° |
| C17 | C25 | H251 | H252 | 117.9° | 120.0° |
| C25 | C17 | C13 | H13 | 0.1° | 0.2° |
| C25 | C17 | C16 | H16 | 0.1° | 0.0° |
| C1 | C20 | C21 | C19 | 179.8° | 180.0° |
| C1 | C20 | C21 | C22 | 179.7° | 180.0° |
| C20 | C1 | C2 | C3 | 179.9° | 180.0° |
| C20 | C1 | C2 | H2 | 0.1° | 0.1° |
| C20 | C1 | C6 | H6 | 0.1° | 0.1° |
| C1 | C20 | C21 | H21 | 0.3° | 0.0° |
| C1 | C20 | C19 | H19 | 0.2° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C21 | C20 | C1 | C2 | 33.1° | 179.9° |
| C20 | C21 | C22 | C18 | 0.1° | 0.0° |
| C20 | C21 | C22 | O1 | 179.7° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C21 | C22 | O1 | C24 | 21.0° | 180.0° |
| C21 | C22 | C18 | O1 | 179.8° | 179.9° |
| C21 | C22 | C18 | N3 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C18 | H18 | 179.9° | 180.0° |
| C24 | O1 | C22 | C18 | 159.2° | 0.0° |
| O1 | C24 | C23 | H241 | 120.0° | 120.0° |
| O1 | C24 | C23 | H242 | 120.2° | 120.0° |
| O1 | C24 | C23 | C25 | 60.7° | 175.0° |
| O1 | C24 | C23 | N4 | 61.3° | 65.0° |
| O1 | C24 | H241 | H242 | 120.2° | 120.0° |
| O1 | C24 | C23 | H23 | 177.5° | 55.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C20 | C19 | 146.7° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | N5 | 180.0° | 180.0° |
| N5 | C4 | C5 | H5 | 0.0° | 0.0° |
| C14 | C13 | C17 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C17 | C16 | C26 | H16 | 180.0° | 180.0° |
| C16 | C17 | C25 | C23 | 84.1° | 90.1° |
| C16 | C17 | C25 | H251 | 155.9° | 30.0° |
| C16 | C17 | C25 | H252 | 33.6° | 149.9° |
| C16 | C17 | C13 | H13 | 179.8° | 179.8° |
| C17 | C16 | C26 | H26 | 179.9° | 180.0° |
| C22 | C18 | N3 | H18 | 180.0° | 180.0° |
| C18 | C22 | C21 | H21 | 179.9° | 180.0° |
| C18 | N3 | C19 | C20 | 0.1° | 0.0° |
| N3 | C18 | C22 | O1 | 179.9° | 180.0° |
| C18 | N3 | C19 | H19 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C16 | C26 | C15 | H15 | 179.8° | 180.0° |
| C22 | O1 | C24 | C23 | 151.2° | 180.0° |
| O1 | C22 | C21 | H21 | 0.3° | 0.0° |
| O1 | C22 | C18 | H18 | 0.1° | 0.1° |
| C22 | O1 | C24 | H241 | 31.2° | 60.0° |
| C22 | O1 | C24 | H242 | 88.6° | 60.0° |
| C24 | C23 | C25 | N4 | 121.5° | 120.0° |
| C24 | C23 | C25 | H23 | 117.4° | 120.0° |
| C24 | C23 | N4 | H23 | 117.8° | 120.0° |
| C23 | C24 | H241 | H242 | 120.2° | 120.0° |
| C24 | C23 | C25 | H251 | 60.6° | 55.0° |
| C24 | C23 | C25 | H252 | 177.2° | 65.0° |
| C24 | C23 | N4 | H4N1 | 80.3° | 64.0° |
| C24 | C23 | N4 | H4N2 | 39.7° | 60.0° |
| C25 | C23 | N4 | H23 | 117.1° | 120.0° |
| C25 | C23 | C24 | H241 | 59.2° | 65.0° |
| C25 | C23 | C24 | H242 | 179.1° | 55.0° |
| C23 | C25 | H251 | H252 | 117.9° | 120.0° |
| C25 | C23 | N4 | H4N1 | 154.5° | 176.0° |
| C25 | C23 | N4 | H4N2 | 85.5° | 60.0° |
| N4 | C23 | C24 | H241 | 178.7° | 55.0° |
| N4 | C23 | C24 | H242 | 58.9° | 175.0° |
| N4 | C23 | C25 | H251 | 60.9° | 175.0° |
| N4 | C23 | C25 | H252 | 61.4° | 55.0° |
| C23 | N4 | H4N1 | H4N2 | 120.0° | 124.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H9C1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| H241 | C24 | C23 | H23 | 57.5° | 175.0° |
| H242 | C24 | C23 | H23 | 62.3° | 65.0° |
| H23 | C23 | C25 | H251 | 178.0° | 65.0° |
| H23 | C23 | C25 | H252 | 59.8° | 175.0° |
| H23 | C23 | N4 | H4N1 | 37.4° | 56.1° |
| H23 | C23 | N4 | H4N2 | 157.4° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H16 | C16 | C26 | H26 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H26 | C26 | C15 | H15 | 0.2° | 0.3° |
