SS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | HA | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C3 | sing | 1.46Å | 1.46Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.88Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9C3 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C25 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C1 | sing | 1.48Å | 1.50Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O1 | sing | 1.36Å | 1.40Å | |
| C24 | O1 | sing | 1.43Å | 1.42Å | |
| C24 | C10 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C10 | C25 | sing | 1.53Å | 1.55Å | |
| C10 | N4 | sing | 1.47Å | 1.46Å | |
| C10 | H10 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | N5 | 110.9° | 110.1° |
| N1 | C8 | C9 | 124.5° | 126.1° |
| N1 | C8 | C3 | 105.6° | 107.8° |
| N1 | N5 | C4 | 112.0° | 109.1° |
| N1 | N5 | H5 | 124.0° | 125.5° |
| C18 | N3 | C19 | 119.2° | 121.9° |
| N3 | C18 | C22 | 122.3° | 120.9° |
| N3 | C18 | H18 | 118.8° | 119.5° |
| N3 | C19 | C20 | 123.0° | 120.8° |
| N3 | C19 | H19 | 118.5° | 119.6° |
| C5 | C4 | C3 | 119.9° | 119.7° |
| C5 | C4 | N5 | 136.3° | 133.6° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C4 | C5 | HA | 120.2° | 119.9° |
| C3 | C4 | N5 | 103.8° | 106.7° |
| C4 | C3 | C8 | 107.6° | 106.3° |
| C4 | C3 | C2 | 119.3° | 119.8° |
| C4 | N5 | H5 | 124.0° | 125.4° |
| C6 | C5 | HA | 120.2° | 119.9° |
| C5 | C6 | C1 | 121.8° | 120.7° |
| C5 | C6 | H6 | 119.1° | 119.6° |
| C1 | C6 | H6 | 119.1° | 119.7° |
| C6 | C1 | C20 | 120.9° | 119.9° |
| C6 | C1 | C2 | 117.8° | 120.2° |
| C9 | C8 | C3 | 129.9° | 126.1° |
| C8 | C9 | H9C1 | 109.5° | 109.5° |
| C8 | C9 | H9C2 | 109.5° | 109.5° |
| C8 | C9 | H9C3 | 109.5° | 109.4° |
| C8 | C3 | C2 | 133.1° | 133.9° |
| C17 | C13 | C14 | 120.8° | 120.0° |
| C17 | C13 | H13 | 119.6° | 120.0° |
| C13 | C17 | C16 | 118.9° | 120.0° |
| C13 | C17 | C25 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | C26 | 120.1° | 120.0° |
| C14 | C15 | BR1 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C26 | C15 | BR1 | 119.9° | 120.0° |
| C15 | C26 | C16 | 119.8° | 120.0° |
| C15 | C26 | H26 | 120.1° | 120.0° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H9C1 | C9 | H9C3 | 109.5° | 109.5° |
| H9C2 | C9 | H9C3 | 109.5° | 109.5° |
| C16 | C17 | C25 | 121.1° | 120.0° |
| C17 | C16 | C26 | 120.7° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C17 | C25 | C10 | 114.0° | 109.5° |
| C17 | C25 | H251 | 108.0° | 109.5° |
| C17 | C25 | H252 | 106.9° | 109.5° |
| C21 | C20 | C1 | 121.9° | 120.5° |
| C21 | C20 | C19 | 117.1° | 119.0° |
| C20 | C21 | C22 | 120.4° | 118.3° |
| C20 | C21 | H21 | 119.8° | 120.8° |
| C1 | C20 | C19 | 120.9° | 120.5° |
| C20 | C1 | C2 | 121.3° | 119.9° |
| C20 | C19 | H19 | 118.5° | 119.6° |
| C22 | C21 | H21 | 119.8° | 120.9° |
| C21 | C22 | C18 | 117.9° | 119.2° |
| C21 | C22 | O1 | 125.4° | 120.4° |
| C18 | C22 | O1 | 116.6° | 120.4° |
| C22 | C18 | H18 | 118.9° | 119.6° |
| C22 | O1 | C24 | 116.4° | 117.0° |
| O1 | C24 | C10 | 108.8° | 109.5° |
| O1 | C24 | H241 | 109.7° | 109.5° |
| O1 | C24 | H242 | 109.9° | 109.4° |
| C10 | C24 | H241 | 109.7° | 109.5° |
| C10 | C24 | H242 | 109.8° | 109.5° |
| C24 | C10 | C25 | 114.0° | 109.5° |
| C24 | C10 | N4 | 111.2° | 109.5° |
| C24 | C10 | H10 | 105.9° | 109.4° |
| H241 | C24 | H242 | 108.9° | 109.4° |
| C1 | C2 | C3 | 121.7° | 119.4° |
| C1 | C2 | H2 | 119.2° | 120.3° |
| C3 | C2 | H2 | 119.1° | 120.3° |
| C26 | C16 | H16 | 119.6° | 120.0° |
| C16 | C26 | H26 | 120.1° | 120.0° |
| C25 | C10 | N4 | 112.0° | 109.5° |
| C25 | C10 | H10 | 104.9° | 109.5° |
| C10 | C25 | H251 | 108.0° | 109.5° |
| C10 | C25 | H252 | 107.0° | 109.5° |
| N4 | C10 | H10 | 108.2° | 109.5° |
| C10 | N4 | H4N1 | 109.5° | 111.0° |
| C10 | N4 | H4N2 | 109.5° | 111.0° |
| H251 | C25 | H252 | 113.1° | 109.4° |
| H4N1 | N4 | H4N2 | 109.4° | 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° |
| C8 | N1 | N5 | C4 | 0.1° | 0.0° |
| N1 | C8 | C9 | C3 | 179.8° | 179.9° |
| N1 | C8 | C9 | H9C1 | 174.8° | 90.0° |
| N1 | C8 | C9 | H9C2 | 54.8° | 150.0° |
| N1 | C8 | C9 | H9C3 | 65.2° | 30.0° |
| N1 | C8 | C3 | C2 | 180.0° | 180.0° |
| C8 | N1 | N5 | H5 | 179.9° | 180.0° |
| N1 | N5 | C4 | C5 | 179.9° | 179.9° |
| N1 | N5 | C4 | C3 | 0.0° | 0.0° |
| N1 | N5 | C4 | H5 | 180.0° | 180.0° |
| N5 | N1 | C8 | C9 | 179.8° | 179.9° |
| N5 | N1 | C8 | C3 | 0.1° | 0.0° |
| C18 | N3 | C19 | C20 | 0.3° | 0.0° |
| N3 | C18 | C22 | C21 | 0.2° | 0.1° |
| N3 | C18 | C22 | H18 | 180.0° | 180.0° |
| N3 | C18 | C22 | O1 | 179.3° | 179.9° |
| C18 | N3 | C19 | H19 | 179.7° | 180.0° |
| N3 | C19 | C20 | C21 | 0.3° | 0.0° |
| N3 | C19 | C20 | C1 | 179.9° | 180.0° |
| N3 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | N3 | C18 | C22 | 0.0° | 0.1° |
| C19 | N3 | C18 | H18 | 180.0° | 180.0° |
| C5 | C4 | C3 | N5 | 179.9° | 179.9° |
| C4 | C5 | C6 | HA | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N5 | H5 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | HA | 179.9° | 180.0° |
| C4 | C3 | C8 | C9 | 179.8° | 179.9° |
| C4 | C3 | C8 | C2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | N5 | H5 | 180.0° | 180.0° |
| N5 | C4 | C5 | C6 | 179.9° | 180.0° |
| N5 | C4 | C5 | HA | 0.0° | 0.1° |
| N5 | C4 | C3 | C8 | 0.0° | 0.0° |
| N5 | C4 | C3 | C2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C20 | 179.4° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| HA | C5 | C6 | C1 | 180.0° | 180.0° |
| HA | C5 | C6 | H6 | 0.1° | 0.1° |
| C6 | C1 | C20 | C21 | 147.9° | 0.0° |
| C6 | C1 | C20 | C2 | 179.4° | 180.0° |
| C6 | C1 | C20 | C19 | 32.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| H6 | C6 | C1 | C20 | 0.6° | 0.0° |
| H6 | C6 | C1 | C2 | 179.9° | 180.0° |
| C8 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | H9C3 | 120.0° | 120.0° |
| C8 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C9 | C8 | C3 | C2 | 0.2° | 0.1° |
| C3 | C8 | C9 | H9C1 | 5.0° | 89.9° |
| C3 | C8 | C9 | H9C2 | 125.0° | 30.1° |
| C3 | C8 | C9 | H9C3 | 115.0° | 150.1° |
| C8 | C3 | C2 | C1 | 179.8° | 179.9° |
| C8 | C3 | C2 | H2 | 0.1° | 0.1° |
| C17 | C13 | C14 | H13 | 180.0° | 179.7° |
| C17 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C17 | C16 | C25 | 179.4° | 180.0° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C17 | C16 | C26 | 1.6° | 0.0° |
| C13 | C17 | C16 | H16 | 178.4° | 179.9° |
| C13 | C17 | C25 | C10 | 118.7° | 90.0° |
| C13 | C17 | C25 | H251 | 121.3° | 149.9° |
| C13 | C17 | C25 | H252 | 0.7° | 30.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C26 | 0.9° | 0.1° |
| C13 | C14 | C15 | BR1 | 179.0° | 180.0° |
| C14 | C13 | C17 | C16 | 1.3° | 0.0° |
| C14 | C13 | C17 | C25 | 178.1° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.8° |
| H13 | C13 | C17 | C16 | 178.7° | 179.7° |
| H13 | C13 | C17 | C25 | 1.9° | 0.3° |
| H13 | C13 | C14 | H14 | 0.0° | 0.3° |
| C14 | C15 | C26 | BR1 | 179.9° | 179.9° |
| C14 | C15 | C26 | C16 | 0.7° | 0.0° |
| C14 | C15 | C26 | H26 | 179.4° | 180.0° |
| C15 | C26 | C16 | C17 | 0.6° | 0.0° |
| C26 | C15 | C14 | H14 | 179.1° | 180.0° |
| C15 | C26 | C16 | H26 | 180.0° | 180.0° |
| C15 | C26 | C16 | H16 | 179.4° | 179.9° |
| BR1 | C15 | C14 | H14 | 1.0° | 0.1° |
| BR1 | C15 | C26 | C16 | 179.3° | 180.0° |
| BR1 | C15 | C26 | H26 | 0.7° | 0.1° |
| H9C1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C17 | C16 | C26 | H16 | 180.0° | 179.9° |
| C17 | C16 | C26 | H26 | 179.4° | 180.0° |
| C16 | C17 | C25 | C10 | 60.7° | 90.0° |
| C16 | C17 | C25 | H251 | 59.3° | 30.1° |
| C16 | C17 | C25 | H252 | 178.7° | 150.0° |
| C17 | C25 | C10 | C24 | 44.7° | 175.0° |
| C25 | C17 | C16 | C26 | 177.8° | 180.0° |
| C25 | C17 | C16 | H16 | 2.2° | 0.1° |
| C17 | C25 | C10 | H251 | 120.0° | 120.1° |
| C17 | C25 | C10 | H252 | 118.0° | 120.0° |
| C17 | C25 | C10 | N4 | 82.7° | 65.0° |
| C17 | C25 | C10 | H10 | 160.1° | 55.1° |
| C17 | C25 | H251 | H252 | 118.2° | 119.9° |
| C21 | C20 | C1 | C19 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C18 | 0.2° | 0.0° |
| C20 | C21 | C22 | O1 | 179.3° | 179.9° |
| C21 | C20 | C1 | C2 | 32.7° | 180.0° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C1 | C20 | C21 | C22 | 179.9° | 180.0° |
| C1 | C20 | C21 | H21 | 0.1° | 0.1° |
| C20 | C1 | C2 | C3 | 179.4° | 180.0° |
| C20 | C1 | C2 | H2 | 0.6° | 0.0° |
| C1 | C20 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C19 | C20 | C1 | C2 | 147.1° | 0.0° |
| C21 | C22 | C18 | O1 | 179.5° | 180.0° |
| C21 | C22 | O1 | C24 | 23.3° | 180.0° |
| C21 | C22 | C18 | H18 | 179.8° | 180.0° |
| H21 | C21 | C22 | C18 | 179.8° | 179.9° |
| H21 | C21 | C22 | O1 | 0.7° | 0.0° |
| C18 | C22 | O1 | C24 | 156.2° | 0.1° |
| C22 | O1 | C24 | C10 | 168.3° | 180.0° |
| C22 | O1 | C24 | H241 | 48.3° | 59.9° |
| C22 | O1 | C24 | H242 | 71.4° | 60.0° |
| O1 | C22 | C18 | H18 | 0.7° | 0.0° |
| O1 | C24 | C10 | H241 | 120.0° | 120.0° |
| O1 | C24 | C10 | H242 | 120.3° | 120.0° |
| O1 | C24 | H241 | H242 | 120.3° | 119.9° |
| O1 | C24 | C10 | C25 | 96.3° | 174.9° |
| O1 | C24 | C10 | N4 | 31.6° | 65.0° |
| O1 | C24 | C10 | H10 | 148.9° | 55.0° |
| C10 | C24 | H241 | H242 | 120.3° | 120.0° |
| C24 | C10 | C25 | N4 | 127.4° | 120.0° |
| C24 | C10 | C25 | H10 | 115.4° | 120.0° |
| C24 | C10 | N4 | H10 | 115.9° | 119.9° |
| C24 | C10 | C25 | H251 | 164.7° | 55.0° |
| C24 | C10 | C25 | H252 | 73.3° | 65.0° |
| C24 | C10 | N4 | H4N1 | 65.6° | 60.0° |
| C24 | C10 | N4 | H4N2 | 174.5° | 176.1° |
| H241 | C24 | C10 | C25 | 23.8° | 65.0° |
| H241 | C24 | C10 | N4 | 151.6° | 55.0° |
| H241 | C24 | C10 | H10 | 91.1° | 175.0° |
| H242 | C24 | C10 | C25 | 143.5° | 55.0° |
| H242 | C24 | C10 | N4 | 88.7° | 175.0° |
| H242 | C24 | C10 | H10 | 28.6° | 65.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| H16 | C16 | C26 | H26 | 0.6° | 0.1° |
| C25 | C10 | N4 | H10 | 115.2° | 120.0° |
| C10 | C25 | H251 | H252 | 118.1° | 120.0° |
| C25 | C10 | N4 | H4N1 | 63.3° | 60.0° |
| C25 | C10 | N4 | H4N2 | 56.7° | 63.9° |
| N4 | C10 | C25 | H251 | 37.3° | 175.0° |
| N4 | C10 | C25 | H252 | 159.3° | 55.0° |
| C10 | N4 | H4N1 | H4N2 | 120.0° | 123.9° |
| H10 | C10 | C25 | H251 | 79.9° | 65.0° |
| H10 | C10 | C25 | H252 | 42.2° | 175.1° |
| H10 | C10 | N4 | H4N1 | 178.5° | 180.0° |
| H10 | C10 | N4 | H4N2 | 58.5° | 56.1° |
