1WS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.22Å | 1.22Å | |
| C21 | N22 | sing | 1.35Å | 1.33Å | |
| C21 | C8 | sing | 1.48Å | 1.50Å | |
| N22 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | N27 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.40Å | 1.49Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C4 | sing | 1.50Å | 1.52Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| N9 | N10 | sing | 1.41Å | 1.42Å | Aromatic |
| N10 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.39Å | |
| C1 | C11 | doub | 1.36Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | N13 | sing | 1.39Å | 1.35Å | |
| N12 | N5 | sing | 1.40Å | 1.43Å | Aromatic |
| N5 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.36Å | |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | F20 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N27 | H271 | sing | 1.01Å | 1.00Å | |
| N27 | H272 | sing | 1.01Å | 1.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | N22 | 120.5° | 120.0° |
| O23 | C21 | C8 | 121.9° | 120.0° |
| N22 | C21 | C8 | 117.6° | 120.0° |
| C21 | N22 | C24 | 127.5° | 120.0° |
| C21 | N22 | H22 | 116.3° | 120.0° |
| C21 | C8 | C7 | 126.0° | 125.9° |
| C21 | C8 | N9 | 126.6° | 125.8° |
| N22 | C24 | C25 | 104.4° | 109.5° |
| C24 | N22 | H22 | 116.3° | 120.0° |
| N22 | C24 | H241 | 110.8° | 109.4° |
| N22 | C24 | H242 | 110.7° | 109.4° |
| C24 | C25 | C26 | 111.8° | 109.5° |
| C25 | C24 | H241 | 110.7° | 109.5° |
| C25 | C24 | H242 | 110.7° | 109.5° |
| C24 | C25 | H251 | 108.9° | 109.5° |
| C24 | C25 | H252 | 108.9° | 109.5° |
| C25 | C26 | N27 | 109.1° | 109.5° |
| C26 | C25 | H251 | 108.9° | 109.5° |
| C26 | C25 | H252 | 108.9° | 109.5° |
| C25 | C26 | H261 | 109.6° | 109.4° |
| C25 | C26 | H262 | 109.6° | 109.5° |
| N27 | C26 | H261 | 109.6° | 109.5° |
| N27 | C26 | H262 | 109.6° | 109.5° |
| C26 | N27 | H271 | 109.5° | 111.0° |
| C26 | N27 | H272 | 109.5° | 111.0° |
| C7 | C8 | N9 | 107.4° | 108.3° |
| C8 | C7 | C4 | 133.4° | 129.6° |
| C8 | C7 | C6 | 101.8° | 107.1° |
| C8 | N9 | N10 | 111.4° | 108.5° |
| C4 | C7 | C6 | 124.8° | 123.3° |
| C7 | C4 | C3 | 111.5° | 111.8° |
| C7 | C4 | H41C | 109.0° | 109.0° |
| C7 | C4 | H42C | 108.9° | 109.0° |
| C7 | C6 | N10 | 115.6° | 108.3° |
| C7 | C6 | C1 | 118.4° | 118.5° |
| C4 | C3 | C2 | 112.9° | 111.3° |
| C3 | C4 | H41C | 109.0° | 109.0° |
| C3 | C4 | H42C | 109.0° | 109.0° |
| C4 | C3 | H31C | 108.6° | 109.1° |
| C4 | C3 | H32C | 108.6° | 109.1° |
| C3 | C2 | C1 | 124.4° | 122.2° |
| C3 | C2 | N5 | 130.4° | 130.2° |
| C2 | C3 | H31C | 108.6° | 109.2° |
| C2 | C3 | H32C | 108.6° | 109.1° |
| N9 | N10 | C6 | 103.8° | 107.8° |
| N9 | N10 | H10 | 128.1° | 126.1° |
| N10 | C6 | C1 | 125.8° | 133.2° |
| C6 | N10 | H10 | 128.1° | 126.1° |
| C6 | C1 | C11 | 129.8° | 133.7° |
| C6 | C1 | C2 | 120.8° | 118.4° |
| C11 | C1 | C2 | 109.1° | 108.0° |
| C1 | C11 | N12 | 107.9° | 107.0° |
| C1 | C11 | N13 | 121.0° | 126.5° |
| C1 | C2 | N5 | 105.2° | 107.5° |
| N12 | C11 | N13 | 131.1° | 126.5° |
| C11 | N12 | N5 | 105.3° | 108.3° |
| C11 | N12 | H12 | 127.3° | 125.8° |
| C11 | N13 | C14 | 131.3° | 120.0° |
| C11 | N13 | H13 | 114.4° | 120.0° |
| N12 | N5 | C2 | 112.5° | 109.2° |
| N5 | N12 | H12 | 127.4° | 125.8° |
| N13 | C14 | C19 | 123.7° | 120.1° |
| N13 | C14 | C15 | 117.4° | 120.1° |
| C14 | N13 | H13 | 114.3° | 120.0° |
| C19 | C14 | C15 | 118.9° | 119.9° |
| C14 | C19 | C18 | 119.3° | 119.9° |
| C14 | C19 | H19 | 120.3° | 120.1° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | H15 | 119.1° | 120.0° |
| C19 | C18 | F20 | 119.1° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C18 | C19 | H19 | 120.4° | 120.0° |
| F20 | C18 | C17 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C18 | C17 | H17 | 120.4° | 119.9° |
| C17 | C16 | C15 | 119.1° | 120.1° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | H16 | 120.4° | 119.9° |
| C16 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H271 | N27 | H272 | 109.5° | 110.9° |
| H41C | C4 | H42C | 109.5° | 109.0° |
| H31C | C3 | H32C | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | N22 | C8 | 179.3° | 179.8° |
| O23 | C21 | N22 | C24 | 0.5° | 0.1° |
| O23 | C21 | C8 | C7 | 10.9° | 0.1° |
| O23 | C21 | C8 | N9 | 169.3° | 179.7° |
| O23 | C21 | N22 | H22 | 179.5° | 180.0° |
| C21 | N22 | C24 | H22 | 180.0° | 179.9° |
| C21 | N22 | C24 | C25 | 107.0° | 180.0° |
| N22 | C21 | C8 | C7 | 169.8° | 179.7° |
| N22 | C21 | C8 | N9 | 10.0° | 0.5° |
| C21 | N22 | C24 | H241 | 12.2° | 60.0° |
| C21 | N22 | C24 | H242 | 133.9° | 60.0° |
| C8 | C21 | N22 | C24 | 179.8° | 179.7° |
| C21 | C8 | C7 | N9 | 179.8° | 179.8° |
| C21 | C8 | C7 | C4 | 0.3° | 2.0° |
| C21 | C8 | C7 | C6 | 178.8° | 179.0° |
| C21 | C8 | N9 | N10 | 179.8° | 179.9° |
| C8 | C21 | N22 | H22 | 0.2° | 0.2° |
| N22 | C24 | C25 | H241 | 119.2° | 120.0° |
| N22 | C24 | C25 | H242 | 119.2° | 120.0° |
| N22 | C24 | C25 | C26 | 132.7° | 180.0° |
| N22 | C24 | H241 | H242 | 122.4° | 119.9° |
| N22 | C24 | C25 | H251 | 12.3° | 60.0° |
| N22 | C24 | C25 | H252 | 107.0° | 60.0° |
| C24 | C25 | C26 | H251 | 120.4° | 120.0° |
| C24 | C25 | C26 | H252 | 120.3° | 120.0° |
| C24 | C25 | C26 | N27 | 148.8° | 180.0° |
| C25 | C24 | N22 | H22 | 73.0° | 0.0° |
| C25 | C24 | H241 | H242 | 122.4° | 120.0° |
| C24 | C25 | H251 | H252 | 118.9° | 120.0° |
| C24 | C25 | C26 | H261 | 28.9° | 60.0° |
| C24 | C25 | C26 | H262 | 91.2° | 59.9° |
| C25 | C26 | N27 | H261 | 119.9° | 120.0° |
| C25 | C26 | N27 | H262 | 120.0° | 120.0° |
| C26 | C25 | C24 | H241 | 108.1° | 60.0° |
| C26 | C25 | C24 | H242 | 13.5° | 60.0° |
| C26 | C25 | H251 | H252 | 119.0° | 120.0° |
| C25 | C26 | H261 | H262 | 120.1° | 119.9° |
| C25 | C26 | N27 | H271 | 180.0° | 56.1° |
| C25 | C26 | N27 | H272 | 60.0° | 179.9° |
| N27 | C26 | C25 | H251 | 90.8° | 60.0° |
| N27 | C26 | C25 | H252 | 28.5° | 60.0° |
| N27 | C26 | H261 | H262 | 120.2° | 120.1° |
| C26 | N27 | H271 | H272 | 120.0° | 123.9° |
| C8 | C7 | C4 | C6 | 178.8° | 178.8° |
| C8 | C7 | C4 | C3 | 156.8° | 148.6° |
| C7 | C8 | N9 | N10 | 0.4° | 0.1° |
| C8 | C7 | C6 | N10 | 2.1° | 1.3° |
| C8 | C7 | C6 | C1 | 177.3° | 177.2° |
| C8 | C7 | C4 | H41C | 82.9° | 90.8° |
| C8 | C7 | C4 | H42C | 36.5° | 28.0° |
| N9 | C8 | C7 | C4 | 179.6° | 178.2° |
| N9 | C8 | C7 | C6 | 1.4° | 0.7° |
| C8 | N9 | N10 | C6 | 0.8° | 0.9° |
| C8 | N9 | N10 | H10 | 179.1° | 179.2° |
| C7 | C4 | C3 | H41C | 120.3° | 120.5° |
| C7 | C4 | C3 | H42C | 120.3° | 120.6° |
| C7 | C4 | C3 | C2 | 28.7° | 42.9° |
| C4 | C7 | C6 | N10 | 178.7° | 177.7° |
| C4 | C7 | C6 | C1 | 3.6° | 3.8° |
| C7 | C4 | H41C | H42C | 119.0° | 118.9° |
| C7 | C4 | C3 | H31C | 149.2° | 163.4° |
| C7 | C4 | C3 | H32C | 91.8° | 77.6° |
| C6 | C7 | C4 | C3 | 24.3° | 32.6° |
| C7 | C6 | N10 | N9 | 1.9° | 1.3° |
| C7 | C6 | N10 | C1 | 174.8° | 178.1° |
| C7 | C6 | C1 | C11 | 174.3° | 168.2° |
| C7 | C6 | C1 | C2 | 11.9° | 12.7° |
| C6 | C7 | C4 | H41C | 96.0° | 87.9° |
| C6 | C7 | C4 | H42C | 144.7° | 153.3° |
| C7 | C6 | N10 | H10 | 178.0° | 178.8° |
| C4 | C3 | C2 | H31C | 120.5° | 120.5° |
| C4 | C3 | C2 | H32C | 120.5° | 120.4° |
| C4 | C3 | C2 | C1 | 17.6° | 30.3° |
| C4 | C3 | C2 | N5 | 160.9° | 150.1° |
| C3 | C4 | H41C | H42C | 119.1° | 118.9° |
| C4 | C3 | H31C | H32C | 118.5° | 119.1° |
| C3 | C2 | C1 | C6 | 4.1° | 1.9° |
| C3 | C2 | C1 | C11 | 179.1° | 177.4° |
| C3 | C2 | C1 | N5 | 178.8° | 179.7° |
| C3 | C2 | N5 | N12 | 179.8° | 178.1° |
| C2 | C3 | C4 | H41C | 91.6° | 77.6° |
| C2 | C3 | C4 | H42C | 149.0° | 163.5° |
| C2 | C3 | H31C | H32C | 118.4° | 119.1° |
| N9 | N10 | C6 | H10 | 180.0° | 179.9° |
| N9 | N10 | C6 | C1 | 176.7° | 176.8° |
| N10 | C6 | C1 | C11 | 11.1° | 13.8° |
| N10 | C6 | C1 | C2 | 162.8° | 165.3° |
| C6 | C1 | C11 | C2 | 174.4° | 179.2° |
| C6 | C1 | C11 | N12 | 176.8° | 178.7° |
| C6 | C1 | C11 | N13 | 4.9° | 1.2° |
| C6 | C1 | C2 | N5 | 177.1° | 178.4° |
| C1 | C6 | N10 | H10 | 3.3° | 3.1° |
| C1 | C11 | N12 | N13 | 178.1° | 180.0° |
| C1 | C11 | N12 | N5 | 1.6° | 1.2° |
| C11 | C1 | C2 | N5 | 2.1° | 2.3° |
| C1 | C11 | N13 | C14 | 171.7° | 174.0° |
| C1 | C11 | N12 | H12 | 178.4° | 178.8° |
| C1 | C11 | N13 | H13 | 8.4° | 6.0° |
| C2 | C1 | C11 | N12 | 2.4° | 2.1° |
| C2 | C1 | C11 | N13 | 179.3° | 177.9° |
| C1 | C2 | N5 | N12 | 1.1° | 1.5° |
| C1 | C2 | C3 | H31C | 138.0° | 150.8° |
| C1 | C2 | C3 | H32C | 103.0° | 90.2° |
| C11 | N12 | N5 | H12 | 180.0° | 180.0° |
| C11 | N12 | N5 | C2 | 0.4° | 0.3° |
| N12 | C11 | N13 | C14 | 6.2° | 6.0° |
| N12 | C11 | N13 | H13 | 173.8° | 174.0° |
| N13 | C11 | N12 | N5 | 179.7° | 178.8° |
| C11 | N13 | C14 | H13 | 180.0° | 180.0° |
| C11 | N13 | C14 | C19 | 21.5° | 145.7° |
| C11 | N13 | C14 | C15 | 160.0° | 34.6° |
| N13 | C11 | N12 | H12 | 0.3° | 1.2° |
| N5 | C2 | C3 | H31C | 40.5° | 29.6° |
| N5 | C2 | C3 | H32C | 78.5° | 89.5° |
| C2 | N5 | N12 | H12 | 179.6° | 179.7° |
| N13 | C14 | C19 | C15 | 178.5° | 179.7° |
| N13 | C14 | C19 | C18 | 179.2° | 180.0° |
| N13 | C14 | C15 | C16 | 179.4° | 179.7° |
| N13 | C14 | C19 | H19 | 0.8° | 0.0° |
| N13 | C14 | C15 | H15 | 0.5° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | F20 | 179.3° | 180.0° |
| C14 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C14 | C15 | C16 | 0.9° | 0.6° |
| C19 | C14 | N13 | H13 | 158.5° | 34.4° |
| C19 | C14 | C15 | H15 | 179.1° | 179.7° |
| C15 | C14 | C19 | C18 | 0.7° | 0.3° |
| C14 | C15 | C16 | C17 | 0.6° | 0.6° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | N13 | H13 | 20.0° | 145.4° |
| C15 | C14 | C19 | H19 | 179.2° | 179.8° |
| C14 | C15 | C16 | H16 | 179.4° | 179.7° |
| C19 | C18 | F20 | C17 | 179.6° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H17 | 179.9° | 179.9° |
| F20 | C18 | C17 | C16 | 179.6° | 180.0° |
| F20 | C18 | C19 | H19 | 0.8° | 0.1° |
| F20 | C18 | C17 | H17 | 0.5° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C17 | C18 | C19 | H19 | 179.6° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 179.4° | 179.7° |
| C15 | C16 | C17 | H17 | 179.8° | 179.7° |
| H22 | N22 | C24 | H241 | 167.8° | 120.1° |
| H22 | N22 | C24 | H242 | 46.2° | 120.0° |
| H241 | C24 | C25 | H251 | 131.5° | 180.0° |
| H241 | C24 | C25 | H252 | 12.3° | 60.0° |
| H242 | C24 | C25 | H251 | 106.8° | 60.0° |
| H242 | C24 | C25 | H252 | 133.9° | 180.0° |
| H251 | C25 | C26 | H261 | 149.3° | 180.0° |
| H251 | C25 | C26 | H262 | 29.2° | 60.1° |
| H252 | C25 | C26 | H261 | 91.5° | 60.0° |
| H252 | C25 | C26 | H262 | 148.5° | 180.0° |
| H261 | C26 | N27 | H271 | 60.1° | 63.9° |
| H261 | C26 | N27 | H272 | 180.0° | 60.0° |
| H262 | C26 | N27 | H271 | 60.0° | 176.1° |
| H262 | C26 | N27 | H272 | 59.9° | 60.0° |
| H41C | C4 | C3 | H31C | 28.9° | 42.9° |
| H41C | C4 | C3 | H32C | 147.9° | 161.9° |
| H42C | C4 | C3 | H31C | 90.5° | 76.0° |
| H42C | C4 | C3 | H32C | 28.5° | 43.1° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H17 | C17 | C16 | H16 | 0.2° | 0.0° |
