9DS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | OXT | sing | 1.34Å | 1.23Å | |
| C | O | doub | 1.21Å | 1.31Å | |
| C | CA | sing | 1.51Å | 1.50Å | |
| C6 | N | sing | 1.47Å | 1.50Å | |
| N | S8 | sing | 1.66Å | 1.62Å | |
| N | CA | sing | 1.46Å | 1.44Å | |
| S8 | O9 | doub | 1.42Å | 1.42Å | |
| S8 | O10 | doub | 1.42Å | 1.42Å | |
| S8 | C11 | sing | 1.76Å | 1.80Å | |
| C11 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.47Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.49Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | N21 | sing | 1.39Å | 1.47Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| N21 | C23 | sing | 1.47Å | 1.47Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 125.7° | 120.0° |
| OXT | C | CA | 120.3° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| O | C | CA | 113.9° | 120.0° |
| C | CA | N | 107.6° | 109.5° |
| C | CA | HA | 110.1° | 109.4° |
| C | CA | HA2 | 110.5° | 109.5° |
| C6 | N | S8 | 119.5° | 120.0° |
| C6 | N | CA | 119.0° | 120.0° |
| N | C6 | H61C | 109.5° | 109.5° |
| N | C6 | H62C | 109.4° | 109.5° |
| N | C6 | H63C | 109.5° | 109.5° |
| S8 | N | CA | 119.2° | 120.0° |
| N | S8 | O9 | 106.8° | 106.4° |
| N | S8 | O10 | 109.2° | 106.4° |
| N | S8 | C11 | 108.9° | 107.2° |
| N | CA | HA | 110.1° | 109.5° |
| N | CA | HA2 | 110.5° | 109.5° |
| O9 | S8 | O10 | 117.6° | 123.2° |
| O9 | S8 | C11 | 108.7° | 106.4° |
| O10 | S8 | C11 | 105.4° | 106.4° |
| S8 | C11 | C12 | 115.8° | 120.2° |
| S8 | C11 | C16 | 123.0° | 120.2° |
| C12 | C11 | C16 | 121.1° | 119.6° |
| C11 | C12 | C13 | 120.8° | 121.0° |
| C11 | C12 | H12 | 119.6° | 119.5° |
| C11 | C16 | C15 | 116.0° | 119.3° |
| C11 | C16 | C17 | 125.6° | 121.2° |
| C12 | C13 | C14 | 121.6° | 120.9° |
| C13 | C12 | H12 | 119.6° | 119.5° |
| C12 | C13 | H13 | 119.2° | 119.5° |
| C13 | C14 | C15 | 120.5° | 119.7° |
| C14 | C13 | H13 | 119.2° | 119.6° |
| C13 | C14 | H14 | 119.7° | 120.2° |
| C14 | C15 | C16 | 119.9° | 119.4° |
| C14 | C15 | C20 | 120.9° | 121.3° |
| C15 | C14 | H14 | 119.8° | 120.1° |
| C16 | C15 | C20 | 119.1° | 119.3° |
| C15 | C16 | C17 | 118.3° | 119.5° |
| C15 | C20 | C19 | 119.3° | 119.4° |
| C15 | C20 | N21 | 118.0° | 120.3° |
| C16 | C17 | C18 | 121.3° | 120.0° |
| C16 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | C19 | 120.7° | 121.1° |
| C18 | C17 | H17 | 119.4° | 120.1° |
| C17 | C18 | H18 | 119.7° | 119.4° |
| C18 | C19 | C20 | 121.1° | 120.7° |
| C19 | C18 | H18 | 119.6° | 119.5° |
| C18 | C19 | H19 | 119.5° | 119.6° |
| C19 | C20 | N21 | 122.6° | 120.3° |
| C20 | C19 | H19 | 119.4° | 119.7° |
| C20 | N21 | C22 | 113.7° | 111.0° |
| C20 | N21 | C23 | 113.7° | 111.0° |
| C22 | N21 | C23 | 105.2° | 111.0° |
| N21 | C22 | H221 | 109.5° | 109.5° |
| N21 | C22 | H222 | 109.5° | 109.5° |
| N21 | C22 | H223 | 109.5° | 109.5° |
| N21 | C23 | H231 | 109.5° | 109.5° |
| N21 | C23 | H232 | 109.5° | 109.5° |
| N21 | C23 | H233 | 109.5° | 109.5° |
| HA | CA | HA2 | 108.1° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 177.8° | 179.8° |
| OXT | C | CA | N | 118.6° | 180.0° |
| OXT | C | CA | HA | 1.3° | 60.0° |
| OXT | C | CA | HA2 | 120.6° | 60.0° |
| O | C | CA | N | 59.3° | 0.3° |
| O | C | CA | HA | 179.3° | 119.8° |
| O | C | CA | HA2 | 61.4° | 120.3° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | C6 | 95.2° | 85.0° |
| C | CA | N | S8 | 101.7° | 95.0° |
| C | CA | N | HA | 120.0° | 120.0° |
| C | CA | N | HA2 | 120.7° | 120.0° |
| C | CA | HA | HA2 | 120.7° | 120.0° |
| CA | C | OXT | HXT | 177.7° | 179.7° |
| C6 | N | S8 | CA | 163.0° | 180.0° |
| C6 | N | S8 | O9 | 93.9° | 154.5° |
| C6 | N | S8 | O10 | 138.0° | 21.6° |
| C6 | N | S8 | C11 | 23.3° | 92.0° |
| C6 | N | CA | HA | 144.8° | 35.0° |
| C6 | N | CA | HA2 | 25.5° | 155.0° |
| N | C6 | H61C | H62C | 120.0° | 120.0° |
| N | C6 | H61C | H63C | 120.0° | 120.0° |
| N | C6 | H62C | H63C | 120.0° | 120.0° |
| N | S8 | O9 | O10 | 123.1° | 122.9° |
| N | S8 | O9 | C11 | 117.4° | 114.1° |
| N | S8 | O10 | C11 | 116.9° | 114.1° |
| N | S8 | C11 | C12 | 91.6° | 14.2° |
| N | S8 | C11 | C16 | 90.4° | 166.0° |
| S8 | N | CA | HA | 18.3° | 145.0° |
| S8 | N | CA | HA2 | 137.6° | 25.0° |
| S8 | N | C6 | H61C | 6.6° | 84.6° |
| S8 | N | C6 | H62C | 113.4° | 155.4° |
| S8 | N | C6 | H63C | 126.6° | 35.5° |
| CA | N | S8 | O9 | 103.1° | 25.5° |
| CA | N | S8 | O10 | 25.1° | 158.4° |
| CA | N | S8 | C11 | 139.7° | 88.0° |
| N | CA | HA | HA2 | 120.8° | 120.0° |
| CA | N | C6 | H61C | 169.7° | 95.5° |
| CA | N | C6 | H62C | 49.7° | 24.6° |
| CA | N | C6 | H63C | 70.3° | 144.5° |
| O9 | S8 | O10 | C11 | 121.3° | 122.9° |
| O9 | S8 | C11 | C12 | 24.4° | 99.3° |
| O9 | S8 | C11 | C16 | 153.6° | 80.5° |
| O10 | S8 | C11 | C12 | 151.3° | 127.7° |
| O10 | S8 | C11 | C16 | 26.7° | 52.5° |
| S8 | C11 | C12 | C16 | 178.1° | 179.8° |
| S8 | C11 | C12 | C13 | 179.4° | 180.0° |
| S8 | C11 | C16 | C15 | 178.4° | 179.7° |
| S8 | C11 | C16 | C17 | 2.4° | 0.0° |
| S8 | C11 | C12 | H12 | 0.6° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.7° | 0.1° |
| C12 | C11 | C16 | C15 | 3.7° | 0.5° |
| C12 | C11 | C16 | C17 | 179.7° | 179.8° |
| C11 | C12 | C13 | H13 | 178.3° | 180.0° |
| C16 | C11 | C12 | C13 | 2.6° | 0.2° |
| C11 | C16 | C15 | C14 | 4.0° | 0.4° |
| C11 | C16 | C15 | C17 | 176.3° | 179.8° |
| C11 | C16 | C15 | C20 | 179.9° | 179.7° |
| C11 | C16 | C17 | C18 | 179.3° | 180.0° |
| C16 | C11 | C12 | H12 | 177.4° | 179.7° |
| C11 | C16 | C17 | H17 | 0.7° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 2.0° | 0.1° |
| C12 | C13 | C14 | H14 | 178.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.3° | 0.2° |
| C13 | C14 | C15 | C20 | 179.3° | 180.0° |
| C14 | C13 | C12 | H12 | 178.3° | 180.0° |
| C14 | C15 | C16 | C20 | 176.1° | 179.8° |
| C14 | C15 | C16 | C17 | 179.7° | 179.8° |
| C14 | C15 | C20 | C19 | 179.1° | 179.3° |
| C14 | C15 | C20 | N21 | 3.1° | 0.0° |
| C15 | C14 | C13 | H13 | 177.9° | 180.0° |
| C15 | C16 | C17 | C18 | 3.4° | 0.2° |
| C16 | C15 | C20 | C19 | 3.0° | 0.6° |
| C16 | C15 | C20 | N21 | 179.2° | 179.8° |
| C16 | C15 | C14 | H14 | 176.7° | 179.8° |
| C15 | C16 | C17 | H17 | 176.6° | 179.7° |
| C20 | C15 | C16 | C17 | 3.6° | 0.1° |
| C15 | C20 | C19 | C18 | 2.1° | 0.8° |
| C15 | C20 | C19 | N21 | 177.7° | 179.2° |
| C15 | C20 | N21 | C22 | 100.4° | 120.0° |
| C15 | C20 | N21 | C23 | 139.4° | 116.0° |
| C20 | C15 | C14 | H14 | 0.7° | 0.0° |
| C15 | C20 | C19 | H19 | 177.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 2.5° | 0.0° |
| C16 | C17 | C18 | H18 | 177.5° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.9° | 0.6° |
| C17 | C18 | C19 | H19 | 178.1° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | N21 | 179.8° | 179.9° |
| C19 | C18 | C17 | H17 | 177.5° | 180.0° |
| C19 | C20 | N21 | C22 | 77.3° | 60.7° |
| C19 | C20 | N21 | C23 | 42.9° | 63.2° |
| C20 | C19 | C18 | H18 | 178.1° | 179.5° |
| C20 | N21 | C22 | C23 | 125.0° | 123.9° |
| N21 | C20 | C19 | H19 | 0.2° | 0.5° |
| C20 | N21 | C22 | H221 | 164.1° | 60.0° |
| C20 | N21 | C22 | H222 | 75.9° | 180.0° |
| C20 | N21 | C22 | H223 | 44.1° | 60.0° |
| C20 | N21 | C23 | H231 | 73.1° | 60.0° |
| C20 | N21 | C23 | H232 | 167.0° | 180.0° |
| C20 | N21 | C23 | H233 | 47.0° | 60.0° |
| N21 | C22 | H221 | H222 | 120.0° | 120.0° |
| N21 | C22 | H221 | H223 | 120.0° | 120.0° |
| N21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | N21 | C23 | H231 | 51.9° | 63.9° |
| C22 | N21 | C23 | H232 | 68.1° | 56.0° |
| C22 | N21 | C23 | H233 | 171.9° | 176.1° |
| C23 | N21 | C22 | H221 | 70.9° | 176.0° |
| C23 | N21 | C22 | H222 | 49.1° | 56.1° |
| C23 | N21 | C22 | H223 | 169.1° | 64.0° |
| N21 | C23 | H231 | H232 | 120.0° | 120.0° |
| N21 | C23 | H231 | H233 | 120.0° | 120.0° |
| N21 | C23 | H232 | H233 | 120.0° | 120.1° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 1.7° | 0.1° |
| H13 | C13 | C14 | H14 | 2.1° | 0.0° |
| H17 | C17 | C18 | H18 | 2.5° | 0.1° |
| H18 | C18 | C19 | H19 | 1.9° | 0.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
