9NV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.46Å | 1.44Å | |
| N | S8 | sing | 1.66Å | 1.62Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| OXT | C | sing | 1.34Å | 20.98Å | |
| O | C | doub | 1.21Å | 20.98Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CG | CD | sing | 1.53Å | 1.52Å | |
| S8 | O9 | doub | 1.42Å | 1.44Å | |
| S8 | O10 | doub | 1.42Å | 1.44Å | |
| S8 | C11 | sing | 1.76Å | 1.77Å | |
| C11 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.49Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.50Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.48Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.48Å | Aromatic |
| C20 | N21 | sing | 1.39Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| N21 | C23 | sing | 1.47Å | 1.48Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| CD | HD1C | sing | 1.09Å | 1.10Å | |
| CD | HD2C | sing | 1.09Å | 1.10Å | |
| CD | HD3C | 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 | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | S8 | 122.7° | 120.0° |
| N | CA | CB | 109.2° | 109.5° |
| N | CA | C | 115.2° | 109.5° |
| CA | N | H | 105.3° | 120.0° |
| N | CA | HA | 104.8° | 109.5° |
| N | S8 | O9 | 110.2° | 106.4° |
| N | S8 | O10 | 102.7° | 106.4° |
| N | S8 | C11 | 106.9° | 107.2° |
| S8 | N | H | 105.3° | 120.0° |
| CB | CA | C | 106.6° | 109.4° |
| CA | CB | CG | 118.0° | 109.5° |
| CB | CA | HA | 113.7° | 109.4° |
| CA | CB | HB1C | 106.7° | 109.5° |
| CA | CB | HB2C | 104.7° | 109.5° |
| CA | C | OXT | 41.1° | 120.0° |
| CA | C | O | 41.1° | 120.0° |
| C | CA | HA | 107.5° | 109.5° |
| OXT | C | O | 0.0° | 120.0° |
| C | OXT | HXT | 90.0° | 117.0° |
| CB | CG | CD | 109.2° | 109.5° |
| CG | CB | HB1C | 106.7° | 109.4° |
| CG | CB | HB2C | 104.7° | 109.5° |
| CB | CG | HG1C | 109.6° | 109.4° |
| CB | CG | HG2C | 109.6° | 109.5° |
| CD | CG | HG1C | 109.6° | 109.4° |
| CD | CG | HG2C | 109.6° | 109.4° |
| CG | CD | HD1C | 109.5° | 109.4° |
| CG | CD | HD2C | 109.4° | 109.4° |
| CG | CD | HD3C | 109.4° | 109.5° |
| O9 | S8 | O10 | 117.3° | 123.1° |
| O9 | S8 | C11 | 110.7° | 106.4° |
| O10 | S8 | C11 | 108.4° | 106.4° |
| S8 | C11 | C12 | 117.7° | 120.2° |
| S8 | C11 | C16 | 120.5° | 120.2° |
| C12 | C11 | C16 | 121.8° | 119.7° |
| C11 | C12 | C13 | 121.2° | 121.0° |
| C11 | C12 | H12 | 119.4° | 119.5° |
| C11 | C16 | C15 | 116.2° | 119.3° |
| C11 | C16 | C17 | 125.8° | 121.2° |
| C12 | C13 | C14 | 119.9° | 121.0° |
| C13 | C12 | H12 | 119.4° | 119.5° |
| C12 | C13 | H13 | 120.1° | 119.5° |
| C13 | C14 | C15 | 122.1° | 119.7° |
| C14 | C13 | H13 | 120.0° | 119.5° |
| C13 | C14 | H14 | 119.0° | 120.2° |
| C14 | C15 | C16 | 118.8° | 119.4° |
| C14 | C15 | C20 | 120.5° | 121.3° |
| C15 | C14 | H14 | 119.0° | 120.2° |
| C16 | C15 | C20 | 120.7° | 119.3° |
| C15 | C16 | C17 | 118.0° | 119.5° |
| C15 | C20 | C19 | 117.3° | 119.4° |
| C15 | C20 | N21 | 117.9° | 120.2° |
| C16 | C17 | C18 | 122.7° | 120.0° |
| C16 | C17 | H17 | 118.6° | 120.0° |
| C17 | C18 | C19 | 120.0° | 121.1° |
| C18 | C17 | H17 | 118.6° | 120.1° |
| C17 | C18 | H18 | 120.0° | 119.4° |
| C18 | C19 | C20 | 121.3° | 120.8° |
| C19 | C18 | H18 | 120.0° | 119.5° |
| C18 | C19 | H19 | 119.4° | 119.6° |
| C19 | C20 | N21 | 124.8° | 120.3° |
| C20 | C19 | H19 | 119.4° | 119.7° |
| C20 | N21 | C22 | 112.8° | 110.9° |
| C20 | N21 | C23 | 113.0° | 111.0° |
| C22 | N21 | C23 | 106.8° | 111.0° |
| N21 | C22 | H221 | 109.5° | 109.4° |
| N21 | C22 | H222 | 109.5° | 109.4° |
| N21 | C22 | H223 | 109.4° | 109.5° |
| N21 | C23 | H231 | 109.5° | 109.5° |
| N21 | C23 | H232 | 109.4° | 109.5° |
| N21 | C23 | H233 | 109.4° | 109.5° |
| HB1C | CB | HB2C | 116.5° | 109.5° |
| HG1C | CG | HG2C | 109.2° | 109.5° |
| HD1C | CD | HD2C | 109.5° | 109.5° |
| HD1C | CD | HD3C | 109.5° | 109.5° |
| HD2C | CD | HD3C | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.6° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | S8 | H | 120.0° | 179.7° |
| N | CA | CB | C | 125.1° | 120.0° |
| N | CA | CB | HA | 116.6° | 120.0° |
| N | CA | C | HA | 116.4° | 120.0° |
| N | CA | C | OXT | 57.7° | 180.0° |
| N | CA | C | O | 57.7° | 0.0° |
| N | CA | CB | CG | 125.1° | 65.0° |
| CA | N | S8 | O9 | 20.7° | 179.0° |
| CA | N | S8 | O10 | 146.3° | 46.1° |
| CA | N | S8 | C11 | 99.7° | 67.5° |
| N | CA | CB | HB1C | 5.2° | 55.0° |
| N | CA | CB | HB2C | 118.9° | 175.0° |
| S8 | N | CA | CB | 109.0° | 126.3° |
| S8 | N | CA | C | 131.1° | 113.7° |
| N | S8 | O9 | O10 | 116.9° | 123.0° |
| N | S8 | O9 | C11 | 118.0° | 114.1° |
| N | S8 | O10 | C11 | 112.8° | 114.1° |
| N | S8 | C11 | C12 | 124.1° | 116.7° |
| N | S8 | C11 | C16 | 55.1° | 63.0° |
| S8 | N | CA | HA | 13.2° | 6.3° |
| CB | CA | C | HA | 122.3° | 120.0° |
| CB | CA | C | OXT | 179.0° | 60.0° |
| CB | CA | C | O | 179.0° | 120.0° |
| CA | CB | CG | HB1C | 120.0° | 120.0° |
| CA | CB | CG | HB2C | 115.9° | 120.0° |
| CA | CB | CG | CD | 179.9° | 180.0° |
| CB | CA | N | H | 131.0° | 53.9° |
| CA | CB | HB1C | HB2C | 116.5° | 120.0° |
| CA | CB | CG | HG1C | 59.9° | 60.0° |
| CA | CB | CG | HG2C | 60.0° | 60.0° |
| CA | C | OXT | O | 90.0° | 180.0° |
| C | CA | CB | CG | 109.8° | 175.0° |
| C | CA | N | H | 11.1° | 66.0° |
| C | CA | CB | HB1C | 130.3° | 65.0° |
| C | CA | CB | HB2C | 6.2° | 55.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| OXT | C | CA | HA | 58.7° | 60.0° |
| O | C | CA | HA | 58.7° | 120.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| CB | CG | CD | HG1C | 120.0° | 120.0° |
| CB | CG | CD | HG2C | 120.1° | 120.1° |
| CG | CB | CA | HA | 8.5° | 55.0° |
| CG | CB | HB1C | HB2C | 116.5° | 120.0° |
| CB | CG | HG1C | HG2C | 120.1° | 120.1° |
| CB | CG | CD | HD1C | 83.4° | 60.0° |
| CB | CG | CD | HD2C | 156.6° | 59.9° |
| CB | CG | CD | HD3C | 36.6° | 179.9° |
| CD | CG | CB | HB1C | 60.1° | 60.0° |
| CD | CG | CB | HB2C | 63.9° | 60.0° |
| CD | CG | HG1C | HG2C | 120.1° | 119.9° |
| CG | CD | HD1C | HD2C | 120.0° | 119.9° |
| CG | CD | HD1C | HD3C | 120.0° | 120.0° |
| CG | CD | HD2C | HD3C | 120.0° | 120.0° |
| O9 | S8 | O10 | C11 | 126.2° | 122.9° |
| O9 | S8 | C11 | C12 | 4.1° | 129.8° |
| O9 | S8 | C11 | C16 | 175.1° | 50.6° |
| O9 | S8 | N | H | 99.3° | 1.3° |
| O10 | S8 | C11 | C12 | 125.9° | 3.1° |
| O10 | S8 | C11 | C16 | 55.0° | 176.5° |
| O10 | S8 | N | H | 26.3° | 134.2° |
| S8 | C11 | C12 | C16 | 179.1° | 179.6° |
| S8 | C11 | C12 | C13 | 179.8° | 180.0° |
| S8 | C11 | C16 | C15 | 179.3° | 179.8° |
| S8 | C11 | C16 | C17 | 1.6° | 0.1° |
| C11 | S8 | N | H | 140.3° | 112.2° |
| S8 | C11 | C12 | H12 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C11 | C16 | C15 | 1.6° | 0.6° |
| C12 | C11 | C16 | C17 | 179.3° | 179.7° |
| C11 | C12 | C13 | H13 | 179.1° | 179.9° |
| C16 | C11 | C12 | C13 | 1.1° | 0.3° |
| C11 | C16 | C15 | C14 | 2.0° | 0.5° |
| C11 | C16 | C15 | C17 | 177.8° | 179.7° |
| C11 | C16 | C15 | C20 | 179.8° | 179.7° |
| C11 | C16 | C17 | C18 | 179.5° | 180.0° |
| C16 | C11 | C12 | H12 | 178.9° | 179.7° |
| C11 | C16 | C17 | H17 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.0° |
| C12 | C13 | C14 | H14 | 178.6° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.9° | 0.2° |
| C13 | C14 | C15 | C20 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 179.1° | 180.0° |
| C14 | C15 | C16 | C20 | 177.8° | 179.7° |
| C14 | C15 | C16 | C17 | 179.8° | 179.8° |
| C14 | C15 | C20 | C19 | 179.9° | 179.2° |
| C14 | C15 | C20 | N21 | 1.4° | 0.0° |
| C15 | C14 | C13 | H13 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 1.9° | 0.3° |
| C16 | C15 | C20 | C19 | 2.1° | 0.5° |
| C16 | C15 | C20 | N21 | 179.2° | 179.8° |
| C16 | C15 | C14 | H14 | 178.1° | 179.8° |
| C15 | C16 | C17 | H17 | 178.1° | 179.7° |
| C20 | C15 | C16 | C17 | 2.4° | 0.0° |
| C15 | C20 | C19 | C18 | 1.3° | 0.8° |
| C15 | C20 | C19 | N21 | 178.7° | 179.2° |
| C15 | C20 | N21 | C22 | 121.3° | 120.0° |
| C15 | C20 | N21 | C23 | 117.5° | 116.1° |
| C20 | C15 | C14 | H14 | 0.2° | 0.1° |
| C15 | C20 | C19 | H19 | 178.7° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.1° | 0.1° |
| C16 | C17 | C18 | H18 | 178.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.5° |
| C17 | C18 | C19 | H19 | 179.2° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.4° |
| C18 | C19 | C20 | N21 | 179.9° | 179.9° |
| C19 | C18 | C17 | H17 | 178.9° | 180.0° |
| C19 | C20 | N21 | C22 | 57.4° | 60.8° |
| C19 | C20 | N21 | C23 | 63.8° | 63.2° |
| C20 | C19 | C18 | H18 | 179.2° | 179.5° |
| C20 | N21 | C22 | C23 | 124.6° | 123.9° |
| N21 | C20 | C19 | H19 | 0.1° | 0.5° |
| C20 | N21 | C22 | H221 | 33.0° | 60.1° |
| C20 | N21 | C22 | H222 | 153.0° | 180.0° |
| C20 | N21 | C22 | H223 | 87.0° | 60.0° |
| C20 | N21 | C23 | H231 | 19.9° | 60.0° |
| C20 | N21 | C23 | H232 | 139.9° | 180.0° |
| C20 | N21 | C23 | H233 | 100.1° | 60.0° |
| N21 | C22 | H221 | H222 | 120.0° | 119.9° |
| N21 | C22 | H221 | H223 | 120.0° | 120.0° |
| N21 | C22 | H222 | H223 | 120.0° | 119.9° |
| C22 | N21 | C23 | H231 | 144.4° | 63.9° |
| C22 | N21 | C23 | H232 | 95.6° | 56.1° |
| C22 | N21 | C23 | H233 | 24.4° | 176.1° |
| C23 | N21 | C22 | H221 | 91.6° | 176.0° |
| C23 | N21 | C22 | H222 | 28.4° | 56.0° |
| C23 | N21 | C22 | H223 | 148.4° | 63.9° |
| N21 | C23 | H231 | H232 | 120.0° | 120.0° |
| N21 | C23 | H231 | H233 | 120.0° | 120.0° |
| N21 | C23 | H232 | H233 | 120.0° | 120.0° |
| H | N | CA | HA | 106.8° | 173.9° |
| HA | CA | CB | HB1C | 111.5° | 175.0° |
| HA | CA | CB | HB2C | 124.5° | 65.0° |
| HB1C | CB | CG | HG1C | 179.9° | 180.0° |
| HB1C | CB | CG | HG2C | 60.0° | 60.0° |
| HB2C | CB | CG | HG1C | 56.0° | 60.0° |
| HB2C | CB | CG | HG2C | 175.9° | 180.0° |
| HG1C | CG | CD | HD1C | 36.6° | NaN° |
| HG1C | CG | CD | HD2C | 83.4° | 60.0° |
| HG1C | CG | CD | HD3C | 156.6° | 60.0° |
| HG2C | CG | CD | HD1C | 156.5° | 60.0° |
| HG2C | CG | CD | HD2C | 36.5° | 180.0° |
| HG2C | CG | CD | HD3C | 83.5° | 60.0° |
| HD1C | CD | HD2C | HD3C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.9° | 0.0° |
| H13 | C13 | C14 | H14 | 1.3° | 0.0° |
| H17 | C17 | C18 | H18 | 1.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
