KCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH3 | CY | sing | 1.51Å | 1.50Å | |
| CY | CX | doub | 1.33Å | 1.37Å | |
| CX | CH | sing | 1.47Å | 1.51Å | |
| OH | CH | doub | 1.22Å | 1.26Å | |
| CH | NZ | sing | 1.35Å | 1.33Å | |
| NZ | CE | sing | 1.47Å | 1.48Å | |
| CE | CD | sing | 1.53Å | 1.52Å | |
| CG | CD | sing | 1.53Å | 1.48Å | |
| CG | CB | sing | 1.53Å | 1.50Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CD | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.09Å | 1.10Å | |
| CE | H11 | sing | 1.09Å | 1.10Å | |
| CE | H12 | sing | 1.09Å | 1.10Å | |
| NZ | H13 | sing | 0.97Å | 1.00Å | |
| CX | H14 | sing | 1.08Å | 1.08Å | |
| CY | H15 | sing | 1.08Å | 1.08Å | |
| CH3 | H16 | sing | 1.09Å | 1.10Å | |
| CH3 | H17 | sing | 1.09Å | 1.10Å | |
| CH3 | H18 | 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) |
| CH3 | CY | CX | 128.5° | 120.0° |
| CH3 | CY | H15 | 115.8° | 120.0° |
| CY | CH3 | H16 | 109.5° | 109.4° |
| CY | CH3 | H17 | 109.5° | 109.5° |
| CY | CH3 | H18 | 109.5° | 109.5° |
| CY | CX | CH | 121.2° | 120.0° |
| CY | CX | H14 | 119.4° | 120.0° |
| CX | CY | H15 | 115.7° | 120.0° |
| CX | CH | OH | 123.9° | 120.0° |
| CX | CH | NZ | 117.8° | 120.0° |
| CH | CX | H14 | 119.4° | 120.0° |
| OH | CH | NZ | 118.2° | 120.0° |
| CH | NZ | CE | 121.0° | 120.0° |
| CH | NZ | H13 | 119.5° | 120.0° |
| NZ | CE | CD | 105.4° | 109.4° |
| NZ | CE | H11 | 110.5° | 109.5° |
| NZ | CE | H12 | 110.5° | 109.5° |
| CE | NZ | H13 | 119.5° | 120.0° |
| CE | CD | CG | 109.8° | 109.5° |
| CE | CD | H9 | 109.4° | 109.5° |
| CE | CD | H10 | 109.4° | 109.4° |
| CD | CE | H11 | 110.5° | 109.5° |
| CD | CE | H12 | 110.5° | 109.4° |
| CD | CG | CB | 106.6° | 109.5° |
| CD | CG | H7 | 110.2° | 109.5° |
| CD | CG | H8 | 110.2° | 109.4° |
| CG | CD | H9 | 109.4° | 109.5° |
| CG | CD | H10 | 109.4° | 109.5° |
| CG | CB | CA | 115.9° | 109.5° |
| CG | CB | H5 | 107.8° | 109.5° |
| CG | CB | H6 | 107.9° | 109.5° |
| CB | CG | H7 | 110.2° | 109.5° |
| CB | CG | H8 | 110.2° | 109.5° |
| CB | CA | N | 108.5° | 109.5° |
| CB | CA | C | 115.9° | 109.5° |
| CB | CA | HA | 105.5° | 109.5° |
| CA | CB | H5 | 107.8° | 109.5° |
| CA | CB | H6 | 107.8° | 109.5° |
| N | CA | C | 113.9° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 106.6° | 109.5° |
| CA | C | O | 119.8° | 120.0° |
| CA | C | OXT | 115.8° | 120.0° |
| C | CA | HA | 105.7° | 109.5° |
| O | C | OXT | 124.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.4° | 109.4° |
| H7 | CG | H8 | 109.5° | 109.5° |
| H9 | CD | H10 | 109.5° | 109.5° |
| H11 | CE | H12 | 109.5° | 109.5° |
| H16 | CH3 | H17 | 109.5° | 109.5° |
| H16 | CH3 | H18 | 109.5° | 109.4° |
| H17 | CH3 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CH3 | CY | CX | H15 | 180.0° | 180.0° |
| CH3 | CY | CX | CH | 175.0° | 180.0° |
| CH3 | CY | CX | H14 | 5.0° | 0.0° |
| CY | CH3 | H16 | H17 | 120.0° | 120.0° |
| CY | CH3 | H16 | H18 | 120.0° | 120.0° |
| CY | CH3 | H17 | H18 | 120.0° | 120.1° |
| CY | CX | CH | H14 | 180.0° | 180.0° |
| CY | CX | CH | OH | 35.9° | 0.0° |
| CY | CX | CH | NZ | 140.8° | 180.0° |
| CX | CY | CH3 | H16 | 180.0° | 60.0° |
| CX | CY | CH3 | H17 | 60.0° | 60.0° |
| CX | CY | CH3 | H18 | 60.0° | 180.0° |
| CX | CH | OH | NZ | 176.6° | 180.0° |
| CX | CH | NZ | CE | 172.8° | 180.0° |
| CX | CH | NZ | H13 | 7.2° | 0.0° |
| CH | CX | CY | H15 | 5.0° | 0.0° |
| OH | CH | NZ | CE | 4.0° | 0.0° |
| OH | CH | NZ | H13 | 175.9° | 180.0° |
| OH | CH | CX | H14 | 144.1° | 180.0° |
| CH | NZ | CE | H13 | 180.0° | 180.0° |
| CH | NZ | CE | CD | 160.8° | 180.0° |
| CH | NZ | CE | H11 | 41.4° | 60.0° |
| CH | NZ | CE | H12 | 79.9° | 60.1° |
| NZ | CH | CX | H14 | 39.3° | 0.0° |
| NZ | CE | CD | H11 | 119.4° | 120.0° |
| NZ | CE | CD | H12 | 119.4° | 120.0° |
| NZ | CE | CD | CG | 67.9° | 180.0° |
| NZ | CE | CD | H9 | 172.1° | 60.0° |
| NZ | CE | CD | H10 | 52.1° | 60.0° |
| NZ | CE | H11 | H12 | 121.9° | 120.0° |
| CE | CD | CG | H9 | 120.1° | 120.0° |
| CE | CD | CG | H10 | 120.1° | 119.9° |
| CE | CD | CG | CB | 174.5° | 180.0° |
| CE | CD | CG | H7 | 66.0° | 60.0° |
| CE | CD | CG | H8 | 54.9° | 60.0° |
| CE | CD | H9 | H10 | 119.9° | 119.9° |
| CD | CE | H11 | H12 | 121.9° | 120.0° |
| CD | CE | NZ | H13 | 19.2° | 0.0° |
| CD | CG | CB | H7 | 119.6° | 120.0° |
| CD | CG | CB | H8 | 119.5° | 120.0° |
| CD | CG | CB | CA | 64.7° | 180.0° |
| CD | CG | CB | H5 | 56.3° | 60.0° |
| CD | CG | CB | H6 | 174.4° | 60.0° |
| CD | CG | H7 | H8 | 121.3° | 120.0° |
| CG | CD | H9 | H10 | 119.8° | 120.0° |
| CG | CD | CE | H11 | 51.5° | 60.0° |
| CG | CD | CE | H12 | 172.7° | 60.0° |
| CG | CB | CA | H5 | 120.9° | 120.0° |
| CG | CB | CA | H6 | 121.0° | 120.0° |
| CG | CB | CA | N | 50.1° | 65.0° |
| CG | CB | CA | C | 179.7° | 175.0° |
| CG | CB | CA | HA | 63.7° | 55.0° |
| CG | CB | H5 | H6 | 117.1° | 120.0° |
| CB | CG | H7 | H8 | 121.3° | 120.0° |
| CB | CG | CD | H9 | 54.4° | 60.0° |
| CB | CG | CD | H10 | 65.5° | 60.1° |
| CB | CA | N | C | 130.7° | 120.0° |
| CB | CA | N | HA | 113.1° | 120.0° |
| CB | CA | C | HA | 116.4° | 120.0° |
| CB | CA | C | O | 98.2° | 100.0° |
| CB | CA | C | OXT | 87.6° | 80.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | H5 | H6 | 117.0° | 120.0° |
| CA | CB | CG | H7 | 175.8° | 60.0° |
| CA | CB | CG | H8 | 54.9° | 60.0° |
| N | CA | C | HA | 116.7° | 120.0° |
| N | CA | C | O | 28.7° | 20.0° |
| N | CA | C | OXT | 145.5° | 160.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | H5 | 171.1° | 55.0° |
| N | CA | CB | H6 | 70.8° | 174.9° |
| CA | C | O | OXT | 173.7° | 180.0° |
| C | CA | N | H | 49.3° | 60.0° |
| C | CA | N | H2 | 70.7° | 176.1° |
| C | CA | CB | H5 | 59.4° | 65.0° |
| C | CA | CB | H6 | 58.7° | 55.0° |
| CA | C | OXT | HXT | 174.0° | 180.0° |
| O | C | CA | HA | 145.4° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 28.8° | 40.0° |
| H | N | CA | HA | 66.9° | 180.0° |
| H2 | N | CA | HA | 173.1° | 56.1° |
| HA | CA | CB | H5 | 57.2° | 175.0° |
| HA | CA | CB | H6 | 175.3° | 65.0° |
| H5 | CB | CG | H7 | 63.3° | NaN° |
| H5 | CB | CG | H8 | 175.8° | 60.0° |
| H6 | CB | CG | H7 | 54.8° | 60.0° |
| H6 | CB | CG | H8 | 66.1° | 180.0° |
| H7 | CG | CD | H9 | 173.9° | 180.0° |
| H7 | CG | CD | H10 | 54.0° | 60.0° |
| H8 | CG | CD | H9 | 65.1° | 60.0° |
| H8 | CG | CD | H10 | 175.0° | 179.9° |
| H9 | CD | CE | H11 | 68.6° | 180.0° |
| H9 | CD | CE | H12 | 52.7° | 60.0° |
| H10 | CD | CE | H11 | 171.5° | 60.0° |
| H10 | CD | CE | H12 | 67.2° | 180.0° |
| H11 | CE | NZ | H13 | 138.6° | 120.0° |
| H12 | CE | NZ | H13 | 100.1° | 120.0° |
| H14 | CX | CY | H15 | 175.0° | 179.9° |
| H15 | CY | CH3 | H16 | 0.0° | 120.0° |
| H15 | CY | CH3 | H17 | 120.0° | 120.0° |
| H15 | CY | CH3 | H18 | 120.0° | 0.1° |
| H16 | CH3 | H17 | H18 | 120.0° | 120.0° |
