LKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C30 | trip | 1.15Å | 1.15Å | |
| C30 | C27 | sing | 1.28Å | 1.28Å | |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.36Å | 1.36Å | Aromatic |
| C25 | F2 | sing | 1.34Å | 1.34Å | |
| C24 | C23 | sing | 1.50Å | 1.50Å | |
| C23 | O22 | sing | 1.40Å | 1.40Å | |
| O22 | C20 | sing | 1.37Å | 1.37Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | S11 | sing | 1.56Å | 1.56Å | |
| S11 | O33 | doub | 1.45Å | 1.45Å | |
| S11 | O32 | doub | 1.45Å | 1.45Å | |
| S11 | N | sing | 1.51Å | 1.51Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| CA | C | sing | 1.50Å | 1.50Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| C | O | sing | 1.24Å | 1.24Å | |
| C | OXT | doub | 1.23Å | 1.23Å | |
| CB | CG | sing | 1.52Å | 1.52Å | |
| CG | CD | sing | 1.51Å | 1.51Å | |
| CD | OE1 | sing | 1.23Å | 1.23Å | |
| CD | OE2 | doub | 1.23Å | 1.23Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.00Å | 1.00Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| CB | HBC1 | sing | 1.10Å | 1.10Å | |
| CB | HBC2 | sing | 1.10Å | 1.10Å | |
| O | HB | sing | 0.95Å | 0.95Å | |
| CG | HGC1 | sing | 1.10Å | 1.10Å | |
| CG | HGC2 | sing | 1.10Å | 1.10Å | |
| OE1 | HE1 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C30 | C27 | 175.6° | 175.6° |
| C30 | C27 | C28 | 123.9° | 123.9° |
| C30 | C27 | C26 | 117.1° | 117.1° |
| C28 | C27 | C26 | 119.0° | 119.0° |
| C27 | C28 | C29 | 119.6° | 119.6° |
| C27 | C28 | H28 | 120.2° | 120.2° |
| C27 | C26 | C25 | 121.1° | 121.1° |
| C27 | C26 | H26 | 119.4° | 119.5° |
| C28 | C29 | C24 | 120.0° | 120.0° |
| C29 | C28 | H28 | 120.2° | 120.2° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C29 | C24 | C25 | 120.5° | 120.5° |
| C29 | C24 | C23 | 123.4° | 123.4° |
| C24 | C29 | H29 | 120.0° | 120.0° |
| C26 | C25 | C24 | 119.8° | 119.8° |
| C26 | C25 | F2 | 121.9° | 121.9° |
| C25 | C26 | H26 | 119.5° | 119.5° |
| C24 | C25 | F2 | 118.3° | 118.3° |
| C25 | C24 | C23 | 116.1° | 116.1° |
| C24 | C23 | O22 | 107.2° | 107.2° |
| C24 | C23 | H231 | 110.2° | 110.2° |
| C24 | C23 | H232 | 110.7° | 110.7° |
| C23 | O22 | C20 | 127.0° | 127.0° |
| O22 | C23 | H231 | 110.2° | 110.2° |
| O22 | C23 | H232 | 110.7° | 110.7° |
| O22 | C20 | C19 | 128.1° | 128.1° |
| O22 | C20 | C21 | 112.2° | 112.2° |
| C19 | C20 | C21 | 119.7° | 119.7° |
| C20 | C19 | C18 | 119.1° | 119.1° |
| C20 | C19 | H19 | 120.5° | 120.5° |
| C20 | C21 | C15 | 121.3° | 121.3° |
| C20 | C21 | H21 | 119.3° | 119.3° |
| C19 | C18 | C16 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.4° | 120.4° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C16 | C15 | 118.8° | 118.8° |
| C18 | C16 | C17 | 123.3° | 123.3° |
| C16 | C18 | H18 | 120.0° | 120.0° |
| C21 | C15 | C16 | 121.1° | 121.1° |
| C21 | C15 | C14 | 116.0° | 116.0° |
| C15 | C21 | H21 | 119.3° | 119.3° |
| C16 | C15 | C14 | 122.9° | 122.9° |
| C15 | C16 | C17 | 117.9° | 117.9° |
| C15 | C14 | C13 | 118.8° | 118.8° |
| C15 | C14 | H14 | 120.6° | 120.6° |
| C16 | C17 | C12 | 119.3° | 119.3° |
| C16 | C17 | H17 | 120.3° | 120.3° |
| C17 | C12 | C13 | 121.2° | 121.2° |
| C17 | C12 | S11 | 123.1° | 123.1° |
| C12 | C17 | H17 | 120.4° | 120.4° |
| C14 | C13 | C12 | 119.8° | 119.8° |
| C13 | C14 | H14 | 120.6° | 120.6° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C13 | C12 | S11 | 115.6° | 115.6° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C12 | S11 | O33 | 109.3° | 109.3° |
| C12 | S11 | O32 | 112.5° | 112.5° |
| C12 | S11 | N | 105.0° | 105.0° |
| O33 | S11 | O32 | 112.8° | 112.8° |
| O33 | S11 | N | 112.4° | 112.4° |
| O32 | S11 | N | 104.7° | 104.7° |
| S11 | N | CA | 121.6° | 121.6° |
| S11 | N | H | 105.7° | 105.7° |
| N | CA | C | 112.1° | 112.1° |
| N | CA | CB | 107.9° | 107.9° |
| CA | N | H | 105.6° | 105.6° |
| N | CA | HA | 109.3° | 109.3° |
| C | CA | CB | 111.0° | 111.0° |
| CA | C | O | 117.9° | 117.9° |
| CA | C | OXT | 118.7° | 118.7° |
| C | CA | HA | 106.1° | 106.1° |
| CA | CB | CG | 110.4° | 110.4° |
| CB | CA | HA | 110.5° | 110.5° |
| CA | CB | HBC1 | 109.2° | 109.2° |
| CA | CB | HBC2 | 109.0° | 109.0° |
| O | C | OXT | 123.4° | 123.4° |
| C | O | HB | 109.5° | 109.5° |
| CB | CG | CD | 116.0° | 116.0° |
| CG | CB | HBC1 | 109.1° | 109.2° |
| CG | CB | HBC2 | 109.0° | 109.0° |
| CB | CG | HGC1 | 107.4° | 107.4° |
| CB | CG | HGC2 | 105.9° | 105.9° |
| CG | CD | OE1 | 116.2° | 116.2° |
| CG | CD | OE2 | 121.1° | 121.1° |
| CD | CG | HGC1 | 107.3° | 107.3° |
| CD | CG | HGC2 | 105.9° | 105.9° |
| OE1 | CD | OE2 | 122.7° | 122.7° |
| CD | OE1 | HE1 | 109.5° | 109.5° |
| H231 | C23 | H232 | 107.7° | 107.7° |
| HBC1 | CB | HBC2 | 110.2° | 110.1° |
| HGC1 | CG | HGC2 | 114.7° | 114.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C30 | C27 | C28 | 171.2° | 171.2° |
| N31 | C30 | C27 | C26 | 8.2° | 8.2° |
| C30 | C27 | C28 | C26 | 179.3° | 179.3° |
| C30 | C27 | C28 | C29 | 179.7° | 179.7° |
| C30 | C27 | C26 | C25 | 179.8° | 179.8° |
| C30 | C27 | C28 | H28 | 0.3° | 0.3° |
| C30 | C27 | C26 | H26 | 0.2° | 0.2° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.2° | 0.2° |
| C28 | C27 | C26 | C25 | 0.4° | 0.4° |
| C28 | C27 | C26 | H26 | 179.6° | 179.6° |
| C27 | C28 | C29 | H29 | 179.8° | 179.8° |
| C26 | C27 | C28 | C29 | 0.4° | 0.4° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.3° |
| C27 | C26 | C25 | F2 | 179.8° | 179.8° |
| C26 | C27 | C28 | H28 | 179.6° | 179.6° |
| C28 | C29 | C24 | H29 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 0.1° | 0.1° |
| C28 | C29 | C24 | C23 | 179.1° | 179.1° |
| C29 | C24 | C25 | C26 | 0.1° | 0.1° |
| C29 | C24 | C25 | C23 | 179.0° | 179.0° |
| C29 | C24 | C25 | F2 | 179.9° | 179.9° |
| C29 | C24 | C23 | O22 | 5.3° | 5.3° |
| C24 | C29 | C28 | H28 | 179.8° | 179.8° |
| C29 | C24 | C23 | H231 | 114.7° | 114.7° |
| C29 | C24 | C23 | H232 | 126.2° | 126.2° |
| C26 | C25 | C24 | F2 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 179.2° | 179.2° |
| C25 | C24 | C23 | O22 | 173.7° | 173.7° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| C25 | C24 | C29 | H29 | 179.9° | 179.9° |
| C25 | C24 | C23 | H231 | 66.3° | 66.3° |
| C25 | C24 | C23 | H232 | 52.8° | 52.8° |
| F2 | C25 | C24 | C23 | 0.9° | 0.9° |
| F2 | C25 | C26 | H26 | 0.2° | 0.2° |
| C24 | C23 | O22 | H231 | 120.0° | 120.0° |
| C24 | C23 | O22 | H232 | 120.9° | 120.9° |
| C24 | C23 | O22 | C20 | 112.4° | 112.4° |
| C23 | C24 | C29 | H29 | 0.9° | 0.9° |
| C24 | C23 | H231 | H232 | 120.9° | 120.9° |
| C23 | O22 | C20 | C19 | 11.8° | 11.8° |
| C23 | O22 | C20 | C21 | 169.3° | 169.3° |
| O22 | C23 | H231 | H232 | 120.9° | 120.9° |
| O22 | C20 | C19 | C21 | 178.8° | 178.8° |
| O22 | C20 | C19 | C18 | 180.0° | 180.0° |
| O22 | C20 | C21 | C15 | 179.6° | 179.6° |
| C20 | O22 | C23 | H231 | 127.6° | 127.6° |
| C20 | O22 | C23 | H232 | 8.5° | 8.5° |
| O22 | C20 | C19 | H19 | 0.0° | 0.0° |
| O22 | C20 | C21 | H21 | 0.4° | 0.3° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C16 | 0.8° | 0.8° |
| C19 | C20 | C21 | C15 | 0.6° | 0.6° |
| C19 | C20 | C21 | H21 | 179.4° | 179.4° |
| C20 | C19 | C18 | H18 | 179.1° | 179.1° |
| C21 | C20 | C19 | C18 | 1.1° | 1.1° |
| C20 | C21 | C15 | H21 | 180.0° | 180.0° |
| C20 | C21 | C15 | C16 | 0.3° | 0.3° |
| C20 | C21 | C15 | C14 | 179.5° | 179.5° |
| C21 | C20 | C19 | H19 | 178.9° | 178.9° |
| C19 | C18 | C16 | H18 | 180.0° | 180.0° |
| C19 | C18 | C16 | C15 | 0.0° | 0.0° |
| C19 | C18 | C16 | C17 | 179.3° | 179.3° |
| C18 | C16 | C15 | C21 | 0.6° | 0.6° |
| C18 | C16 | C15 | C17 | 179.3° | 179.3° |
| C18 | C16 | C15 | C14 | 179.8° | 179.8° |
| C18 | C16 | C17 | C12 | 179.9° | 179.9° |
| C16 | C18 | C19 | H19 | 179.2° | 179.2° |
| C18 | C16 | C17 | H17 | 0.1° | 0.1° |
| C21 | C15 | C16 | C14 | 179.2° | 179.2° |
| C21 | C15 | C16 | C17 | 179.9° | 179.9° |
| C21 | C15 | C14 | C13 | 179.7° | 179.7° |
| C21 | C15 | C14 | H14 | 0.3° | 0.3° |
| C15 | C16 | C17 | C12 | 0.7° | 0.7° |
| C16 | C15 | C14 | C13 | 1.1° | 1.1° |
| C16 | C15 | C21 | H21 | 179.7° | 179.7° |
| C15 | C16 | C18 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 178.9° | 178.9° |
| C15 | C16 | C17 | H17 | 179.3° | 179.3° |
| C14 | C15 | C16 | C17 | 0.9° | 0.9° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 1.0° |
| C14 | C15 | C21 | H21 | 0.4° | 0.5° |
| C15 | C14 | C13 | H13 | 179.0° | 179.0° |
| C16 | C17 | C12 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.7° | 0.7° |
| C16 | C17 | C12 | S11 | 178.0° | 178.0° |
| C17 | C16 | C18 | H18 | 0.7° | 0.7° |
| C17 | C12 | C13 | C14 | 0.9° | 0.9° |
| C17 | C12 | C13 | S11 | 177.5° | 177.5° |
| C17 | C12 | S11 | O33 | 21.5° | 21.5° |
| C17 | C12 | S11 | O32 | 147.5° | 147.5° |
| C17 | C12 | S11 | N | 99.2° | 99.2° |
| C17 | C12 | C13 | H13 | 179.1° | 179.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | S11 | 178.4° | 178.4° |
| C13 | C12 | S11 | O33 | 161.1° | 161.1° |
| C13 | C12 | S11 | O32 | 35.1° | 35.1° |
| C13 | C12 | S11 | N | 78.2° | 78.2° |
| C12 | C13 | C14 | H14 | 179.0° | 179.0° |
| C13 | C12 | C17 | H17 | 179.3° | 179.3° |
| C12 | S11 | O33 | O32 | 125.8° | 125.8° |
| C12 | S11 | O33 | N | 116.2° | 116.2° |
| C12 | S11 | O32 | N | 113.5° | 113.5° |
| C12 | S11 | N | CA | 67.5° | 67.5° |
| S11 | C12 | C17 | H17 | 2.0° | 2.0° |
| S11 | C12 | C13 | H13 | 1.6° | 1.6° |
| C12 | S11 | N | H | 172.5° | 172.5° |
| O33 | S11 | O32 | N | 122.4° | 122.4° |
| O33 | S11 | N | CA | 51.2° | 51.2° |
| O33 | S11 | N | H | 68.8° | 68.8° |
| O32 | S11 | N | CA | 173.9° | 173.9° |
| O32 | S11 | N | H | 53.9° | 53.9° |
| S11 | N | CA | H | 120.0° | 120.0° |
| S11 | N | CA | C | 84.6° | 84.6° |
| S11 | N | CA | CB | 153.0° | 153.0° |
| S11 | N | CA | HA | 32.8° | 32.8° |
| N | CA | C | CB | 120.7° | 120.7° |
| N | CA | C | HA | 119.3° | 119.3° |
| N | CA | CB | HA | 119.5° | 119.5° |
| N | CA | C | O | 142.0° | 142.0° |
| N | CA | C | OXT | 38.5° | 38.5° |
| N | CA | CB | CG | 172.2° | 172.2° |
| N | CA | CB | HBC1 | 67.9° | 67.8° |
| N | CA | CB | HBC2 | 52.5° | 52.5° |
| C | CA | CB | HA | 117.4° | 117.4° |
| CA | C | O | OXT | 179.5° | 179.5° |
| C | CA | CB | CG | 64.7° | 64.7° |
| C | CA | N | H | 35.5° | 35.5° |
| C | CA | CB | HBC1 | 55.3° | 55.3° |
| C | CA | CB | HBC2 | 175.7° | 175.7° |
| CA | C | O | HB | 179.5° | 179.5° |
| CB | CA | C | O | 97.4° | 97.4° |
| CB | CA | C | OXT | 82.2° | 82.2° |
| CA | CB | CG | HBC1 | 120.0° | 120.0° |
| CA | CB | CG | HBC2 | 119.6° | 119.6° |
| CA | CB | CG | CD | 171.6° | 171.6° |
| CB | CA | N | H | 87.0° | 87.0° |
| CA | CB | HBC1 | HBC2 | 119.7° | 119.7° |
| CA | CB | CG | HGC1 | 51.6° | 51.6° |
| CA | CB | CG | HGC2 | 71.4° | 71.4° |
| O | C | CA | HA | 22.7° | 22.7° |
| OXT | C | CA | HA | 157.8° | 157.8° |
| OXT | C | O | HB | 0.0° | 0.0° |
| CB | CG | CD | HGC1 | 120.0° | 120.0° |
| CB | CG | CD | HGC2 | 117.1° | 117.1° |
| CB | CG | CD | OE1 | 162.1° | 162.1° |
| CB | CG | CD | OE2 | 17.6° | 17.6° |
| CG | CB | CA | HA | 52.7° | 52.7° |
| CG | CB | HBC1 | HBC2 | 119.6° | 119.6° |
| CB | CG | HGC1 | HGC2 | 117.3° | 117.3° |
| CG | CD | OE1 | OE2 | 179.7° | 179.7° |
| CD | CG | CB | HBC1 | 68.4° | 68.4° |
| CD | CG | CB | HBC2 | 51.9° | 51.9° |
| CD | CG | HGC1 | HGC2 | 117.3° | 117.3° |
| CG | CD | OE1 | HE1 | 179.8° | 179.8° |
| OE1 | CD | CG | HGC1 | 77.9° | 77.9° |
| OE1 | CD | CG | HGC2 | 45.1° | 45.1° |
| OE2 | CD | CG | HGC1 | 102.4° | 102.4° |
| OE2 | CD | CG | HGC2 | 134.7° | 134.7° |
| OE2 | CD | OE1 | HE1 | 0.0° | 0.0° |
| H28 | C28 | C29 | H29 | 0.3° | 0.3° |
| H19 | C19 | C18 | H18 | 0.8° | 0.8° |
| H14 | C14 | C13 | H13 | 1.0° | 1.0° |
| H | N | CA | HA | 152.8° | 152.8° |
| HA | CA | CB | HBC1 | 172.7° | 172.7° |
| HA | CA | CB | HBC2 | 66.9° | 66.9° |
| HBC1 | CB | CG | HGC1 | 171.6° | 171.6° |
| HBC1 | CB | CG | HGC2 | 48.6° | 48.7° |
| HBC2 | CB | CG | HGC1 | 68.0° | 68.0° |
| HBC2 | CB | CG | HGC2 | 169.0° | 169.0° |
