IK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C30 | trip | 1.14Å | 1.14Å | |
| C30 | C27 | sing | 1.43Å | 1.27Å | |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | O22 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | O22 | sing | 1.36Å | 1.39Å | |
| C21 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.42Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | S11 | sing | 1.76Å | 1.61Å | |
| S11 | O33 | doub | 1.42Å | 1.45Å | |
| S11 | O32 | doub | 1.42Å | 1.44Å | |
| S11 | N | sing | 1.66Å | 1.64Å | |
| N | CA | sing | 1.46Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CG | CD | sing | 1.51Å | 1.51Å | |
| CD | OE1 | doub | 1.21Å | 1.26Å | |
| CD | OE2 | sing | 1.34Å | 1.27Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C30 | C27 | 175.4° | 179.9° |
| C30 | C27 | C28 | 118.2° | 120.2° |
| C30 | C27 | C26 | 120.3° | 120.1° |
| C28 | C27 | C26 | 121.5° | 119.7° |
| C27 | C28 | C29 | 120.0° | 119.8° |
| C27 | C28 | H28 | 120.0° | 120.1° |
| C27 | C26 | C25 | 118.0° | 119.8° |
| C27 | C26 | H26 | 121.0° | 120.1° |
| C28 | C29 | C24 | 119.6° | 120.2° |
| C29 | C28 | H28 | 120.0° | 120.1° |
| C28 | C29 | H29 | 120.2° | 119.9° |
| C29 | C24 | C25 | 119.6° | 120.3° |
| C29 | C24 | C23 | 119.0° | 119.8° |
| C24 | C29 | H29 | 120.2° | 119.9° |
| C26 | C25 | C24 | 121.4° | 120.2° |
| C25 | C26 | H26 | 121.0° | 120.1° |
| C26 | C25 | H25 | 119.3° | 119.9° |
| C25 | C24 | C23 | 121.5° | 119.9° |
| C24 | C25 | H25 | 119.3° | 119.9° |
| C24 | C23 | O22 | 111.0° | 109.5° |
| C24 | C23 | H231 | 109.1° | 109.4° |
| C24 | C23 | H232 | 109.1° | 109.4° |
| C23 | O22 | C20 | 126.5° | 117.0° |
| O22 | C23 | H231 | 109.1° | 109.5° |
| O22 | C23 | H232 | 109.1° | 109.5° |
| C20 | C19 | C18 | 120.5° | 121.0° |
| C19 | C20 | C21 | 121.4° | 120.8° |
| C19 | C20 | O22 | 119.2° | 119.6° |
| C20 | C19 | H19 | 119.7° | 119.5° |
| C19 | C18 | C16 | 118.2° | 119.7° |
| C18 | C19 | H19 | 119.8° | 119.5° |
| C19 | C18 | H18 | 120.9° | 120.1° |
| C21 | C20 | O22 | 119.3° | 119.6° |
| C20 | C21 | C15 | 118.7° | 119.6° |
| C20 | C21 | H21 | 120.6° | 120.2° |
| C21 | C15 | C16 | 119.7° | 119.5° |
| C21 | C15 | C14 | 118.9° | 121.2° |
| C15 | C21 | H21 | 120.6° | 120.2° |
| C18 | C16 | C15 | 121.3° | 119.4° |
| C18 | C16 | C17 | 118.2° | 121.2° |
| C16 | C18 | H18 | 120.9° | 120.2° |
| C15 | C16 | C17 | 120.5° | 119.4° |
| C16 | C15 | C14 | 121.4° | 119.3° |
| C16 | C17 | C12 | 117.6° | 119.7° |
| C16 | C17 | H17 | 121.2° | 120.2° |
| C15 | C14 | C13 | 118.0° | 119.6° |
| C15 | C14 | H14 | 121.0° | 120.2° |
| C14 | C13 | C12 | 120.5° | 121.0° |
| C14 | C13 | S11 | 122.0° | 119.5° |
| C13 | C14 | H14 | 121.0° | 120.2° |
| C17 | C12 | C13 | 122.0° | 121.0° |
| C12 | C17 | H17 | 121.2° | 120.1° |
| C17 | C12 | H12 | 119.0° | 119.6° |
| C12 | C13 | S11 | 117.5° | 119.5° |
| C13 | C12 | H12 | 119.0° | 119.5° |
| C13 | S11 | O33 | 109.6° | 106.4° |
| C13 | S11 | O32 | 114.1° | 106.4° |
| C13 | S11 | N | 109.5° | 107.2° |
| O33 | S11 | O32 | 105.4° | 123.1° |
| O33 | S11 | N | 109.4° | 106.4° |
| O32 | S11 | N | 108.8° | 106.4° |
| S11 | N | CA | 117.1° | 120.0° |
| S11 | N | H | 107.5° | 120.0° |
| N | CA | C | 114.9° | 109.5° |
| N | CA | CB | 108.4° | 109.5° |
| CA | N | H | 107.5° | 119.9° |
| N | CA | HA | 106.7° | 109.4° |
| C | CA | CB | 114.0° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 123.2° | 120.0° |
| C | CA | HA | 106.1° | 109.5° |
| CA | CB | CG | 115.4° | 109.5° |
| CB | CA | HA | 106.1° | 109.5° |
| CA | CB | HB1C | 108.0° | 109.5° |
| CA | CB | HB2C | 108.0° | 109.4° |
| O | C | OXT | 116.2° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CG | CD | 110.2° | 109.5° |
| CG | CB | HB1C | 108.0° | 109.5° |
| CG | CB | HB2C | 108.0° | 109.5° |
| CB | CG | HG1C | 109.3° | 109.5° |
| CB | CG | HG2C | 109.3° | 109.5° |
| CG | CD | OE1 | 115.8° | 120.0° |
| CG | CD | OE2 | 121.5° | 120.0° |
| CD | CG | HG1C | 109.3° | 109.5° |
| CD | CG | HG2C | 109.3° | 109.5° |
| OE1 | CD | OE2 | 122.6° | 120.0° |
| CD | OE2 | HE2 | 109.5° | 117.0° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| HB1C | CB | HB2C | 109.5° | 109.5° |
| HG1C | CG | HG2C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C30 | C27 | C28 | 35.1° | 58.8° |
| N31 | C30 | C27 | C26 | 144.8° | 120.9° |
| C30 | C27 | C28 | C26 | 179.9° | 179.7° |
| C30 | C27 | C28 | C29 | 179.2° | 180.0° |
| C30 | C27 | C26 | C25 | 179.9° | 180.0° |
| C30 | C27 | C28 | H28 | 0.7° | 0.1° |
| C30 | C27 | C26 | H26 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C24 | 0.6° | 0.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.3° |
| C28 | C27 | C26 | H26 | 179.8° | 179.7° |
| C27 | C28 | C29 | H29 | 179.4° | 180.0° |
| C26 | C27 | C28 | C29 | 0.8° | 0.3° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.8° | 0.1° |
| C26 | C27 | C28 | H28 | 179.2° | 179.8° |
| C27 | C26 | C25 | H25 | 179.2° | 180.0° |
| C28 | C29 | C24 | H29 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 0.3° | 0.3° |
| C28 | C29 | C24 | C23 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 1.0° | 0.4° |
| C29 | C24 | C25 | C23 | 179.9° | 179.7° |
| C29 | C24 | C23 | O22 | 167.9° | 89.9° |
| C24 | C29 | C28 | H28 | 179.4° | 179.9° |
| C29 | C24 | C25 | H25 | 179.0° | 179.7° |
| C29 | C24 | C23 | H231 | 47.7° | 150.0° |
| C29 | C24 | C23 | H232 | 71.9° | 30.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 178.9° | 180.0° |
| C25 | C24 | C23 | O22 | 12.2° | 89.7° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| C25 | C24 | C29 | H29 | 179.7° | 179.7° |
| C25 | C24 | C23 | H231 | 132.5° | 30.3° |
| C25 | C24 | C23 | H232 | 108.0° | 150.3° |
| C24 | C23 | O22 | H231 | 120.2° | 120.0° |
| C24 | C23 | O22 | H232 | 120.2° | 119.9° |
| C24 | C23 | O22 | C20 | 83.4° | 180.0° |
| C23 | C24 | C29 | H29 | 0.4° | 0.0° |
| C23 | C24 | C25 | H25 | 1.1° | 0.0° |
| C24 | C23 | H231 | H232 | 119.3° | 119.9° |
| C23 | O22 | C20 | C19 | 107.1° | 0.1° |
| C23 | O22 | C20 | C21 | 75.8° | 180.0° |
| O22 | C23 | H231 | H232 | 119.3° | 120.1° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C20 | C21 | O22 | 177.1° | 179.9° |
| C19 | C20 | C21 | C15 | 1.5° | 0.1° |
| C20 | C19 | C18 | C16 | 1.4° | 0.0° |
| C20 | C19 | C18 | H18 | 178.6° | 179.9° |
| C19 | C20 | C21 | H21 | 178.5° | 180.0° |
| C18 | C19 | C20 | C21 | 2.0° | 0.1° |
| C18 | C19 | C20 | O22 | 179.1° | 179.9° |
| C19 | C18 | C16 | H18 | 180.0° | 179.9° |
| C19 | C18 | C16 | C15 | 0.5° | 0.0° |
| C19 | C18 | C16 | C17 | 179.7° | 180.0° |
| C20 | C21 | C15 | H21 | 180.0° | 180.0° |
| C20 | C21 | C15 | C16 | 0.5° | 0.1° |
| C20 | C21 | C15 | C14 | 178.8° | 180.0° |
| C21 | C20 | C19 | H19 | 178.0° | 179.7° |
| O22 | C20 | C21 | C15 | 178.6° | 180.0° |
| C20 | O22 | C23 | H231 | 156.4° | 60.0° |
| C20 | O22 | C23 | H232 | 36.9° | 60.1° |
| O22 | C20 | C19 | H19 | 0.9° | 0.4° |
| O22 | C20 | C21 | H21 | 1.4° | 0.1° |
| C21 | C15 | C16 | C18 | 0.0° | 0.0° |
| C21 | C15 | C16 | C14 | 179.3° | 179.9° |
| C21 | C15 | C16 | C17 | 179.8° | 179.9° |
| C21 | C15 | C14 | C13 | 179.9° | 179.9° |
| C21 | C15 | C14 | H14 | 0.1° | 0.1° |
| C18 | C16 | C15 | C17 | 179.8° | 180.0° |
| C18 | C16 | C15 | C14 | 179.2° | 179.9° |
| C18 | C16 | C17 | C12 | 179.4° | 179.9° |
| C16 | C18 | C19 | H19 | 178.6° | 179.7° |
| C18 | C16 | C17 | H17 | 0.6° | 0.1° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.0° |
| C15 | C16 | C18 | H18 | 179.6° | 179.9° |
| C16 | C15 | C21 | H21 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C17 | C12 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.6° | 0.0° |
| C17 | C16 | C18 | H18 | 0.2° | 0.1° |
| C16 | C17 | C12 | H12 | 179.4° | 179.9° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.0° |
| C15 | C14 | C13 | S11 | 178.3° | 180.0° |
| C14 | C15 | C21 | H21 | 1.3° | 0.1° |
| C14 | C13 | C12 | C17 | 0.9° | 0.0° |
| C14 | C13 | C12 | S11 | 179.4° | 180.0° |
| C14 | C13 | S11 | O33 | 167.0° | 156.4° |
| C14 | C13 | S11 | O32 | 49.1° | 23.5° |
| C14 | C13 | S11 | N | 73.0° | 90.0° |
| C14 | C13 | C12 | H12 | 179.1° | 179.9° |
| C17 | C12 | C13 | H12 | 180.0° | 179.9° |
| C17 | C12 | C13 | S11 | 178.4° | 180.0° |
| C12 | C13 | S11 | O33 | 13.6° | 23.5° |
| C12 | C13 | S11 | O32 | 131.6° | 156.4° |
| C12 | C13 | S11 | N | 106.3° | 90.0° |
| C13 | C12 | C17 | H17 | 179.4° | 180.0° |
| C12 | C13 | C14 | H14 | 179.0° | 180.0° |
| C13 | S11 | O33 | O32 | 123.2° | 122.9° |
| C13 | S11 | O33 | N | 120.0° | 114.1° |
| C13 | S11 | O32 | N | 122.5° | 114.1° |
| C13 | S11 | N | CA | 103.5° | 65.1° |
| S11 | C13 | C14 | H14 | 1.6° | 0.0° |
| S11 | C13 | C12 | H12 | 1.6° | 0.1° |
| C13 | S11 | N | H | 135.3° | 115.0° |
| O33 | S11 | O32 | N | 117.2° | 123.0° |
| O33 | S11 | N | CA | 136.4° | 48.5° |
| O33 | S11 | N | H | 15.3° | 131.4° |
| O32 | S11 | N | CA | 21.7° | 178.6° |
| O32 | S11 | N | H | 99.4° | 1.5° |
| S11 | N | CA | H | 121.1° | 179.9° |
| S11 | N | CA | C | 79.4° | 94.9° |
| S11 | N | CA | CB | 151.8° | 145.0° |
| S11 | N | CA | HA | 37.9° | 25.0° |
| N | CA | C | CB | 126.0° | 120.1° |
| N | CA | C | HA | 117.6° | 119.9° |
| N | CA | CB | HA | 114.2° | 119.9° |
| N | CA | C | O | 150.6° | 0.0° |
| N | CA | C | OXT | 29.5° | 179.9° |
| N | CA | CB | CG | 157.8° | 64.9° |
| N | CA | CB | HB1C | 36.9° | 175.1° |
| N | CA | CB | HB2C | 81.3° | 55.1° |
| C | CA | CB | HA | 116.4° | 120.0° |
| CA | C | O | OXT | 179.9° | 180.0° |
| C | CA | CB | CG | 28.5° | 175.0° |
| C | CA | N | H | 41.7° | 85.0° |
| C | CA | CB | HB1C | 92.4° | 55.0° |
| C | CA | CB | HB2C | 149.3° | 65.0° |
| CA | C | OXT | HXT | 179.9° | 180.0° |
| CB | CA | C | O | 83.4° | 120.0° |
| CB | CA | C | OXT | 96.5° | 60.0° |
| CA | CB | CG | HB1C | 120.9° | 120.0° |
| CA | CB | CG | HB2C | 120.9° | 120.0° |
| CA | CB | CG | CD | 170.3° | 180.0° |
| CB | CA | N | H | 87.1° | 35.1° |
| CA | CB | HB1C | HB2C | 117.3° | 120.0° |
| CA | CB | CG | HG1C | 50.1° | 60.0° |
| CA | CB | CG | HG2C | 69.6° | 60.0° |
| O | C | CA | HA | 33.0° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 147.1° | 60.0° |
| CB | CG | CD | HG1C | 120.1° | 120.0° |
| CB | CG | CD | HG2C | 120.1° | 120.0° |
| CB | CG | CD | OE1 | 165.6° | 0.0° |
| CB | CG | CD | OE2 | 17.5° | 180.0° |
| CG | CB | CA | HA | 87.9° | 55.0° |
| CG | CB | HB1C | HB2C | 117.3° | 120.0° |
| CB | CG | HG1C | HG2C | 119.6° | 120.0° |
| CG | CD | OE1 | OE2 | 176.9° | 180.0° |
| CD | CG | CB | HB1C | 68.9° | 60.0° |
| CD | CG | CB | HB2C | 49.4° | 60.0° |
| CD | CG | HG1C | HG2C | 119.6° | 120.0° |
| CG | CD | OE2 | HE2 | 176.7° | 180.0° |
| OE1 | CD | CG | HG1C | 45.4° | 120.0° |
| OE1 | CD | CG | HG2C | 74.3° | 120.0° |
| OE1 | CD | OE2 | HE2 | 0.0° | 0.1° |
| OE2 | CD | CG | HG1C | 137.7° | 60.0° |
| OE2 | CD | CG | HG2C | 102.6° | 60.0° |
| H28 | C28 | C29 | H29 | 0.6° | 0.1° |
| H26 | C26 | C25 | H25 | 0.8° | 0.0° |
| H19 | C19 | C18 | H18 | 1.4° | 0.2° |
| H17 | C17 | C12 | H12 | 0.6° | 0.1° |
| H | N | CA | HA | 159.0° | 155.1° |
| HA | CA | CB | HB1C | 151.2° | 65.0° |
| HA | CA | CB | HB2C | 32.9° | 175.0° |
| HB1C | CB | CG | HG1C | 171.0° | 180.0° |
| HB1C | CB | CG | HG2C | 51.3° | 60.0° |
| HB2C | CB | CG | HG1C | 70.7° | 60.0° |
| HB2C | CB | CG | HG2C | 169.5° | 180.0° |
