KPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NZ | CE | sing | 1.46Å | 1.46Å | |
| NZ | CI | doub | 1.28Å | 1.36Å | |
| CE | CD | sing | 1.53Å | 1.52Å | |
| CD | SG | sing | 1.81Å | 1.83Å | |
| CB | SG | sing | 1.82Å | 1.85Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.57Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OL1 | CL | sing | 1.35Å | 1.24Å | |
| CL | OL2 | doub | 1.21Å | 1.23Å | |
| CL | CI | sing | 1.48Å | 1.56Å | |
| CI | CK | sing | 1.51Å | 1.56Å | |
| CE | HE1C | sing | 1.09Å | 1.10Å | |
| CE | HE2C | sing | 1.09Å | 1.10Å | |
| CD | HD1C | sing | 1.09Å | 1.10Å | |
| CD | HD2C | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OL1 | HL1 | sing | 0.97Å | 0.95Å | |
| CK | HK1C | sing | 1.09Å | 1.10Å | |
| CK | HK2C | sing | 1.09Å | 1.10Å | |
| CK | HK3C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | NZ | CI | 121.7° | 120.0° |
| NZ | CE | CD | 110.4° | 109.5° |
| NZ | CE | HE1C | 109.2° | 109.4° |
| NZ | CE | HE2C | 109.2° | 109.5° |
| NZ | CI | CL | 112.6° | 120.0° |
| NZ | CI | CK | 117.0° | 120.0° |
| CE | CD | SG | 108.8° | 109.5° |
| CD | CE | HE1C | 109.2° | 109.4° |
| CD | CE | HE2C | 109.2° | 109.5° |
| CE | CD | HD1C | 109.6° | 109.4° |
| CE | CD | HD2C | 109.6° | 109.5° |
| CD | SG | CB | 99.3° | 103.0° |
| SG | CD | HD1C | 109.7° | 109.5° |
| SG | CD | HD2C | 109.7° | 109.5° |
| SG | CB | CA | 112.5° | 109.5° |
| SG | CB | HB1C | 108.7° | 109.5° |
| SG | CB | HB2C | 108.7° | 109.4° |
| CB | CA | C | 114.3° | 109.5° |
| CB | CA | N | 114.9° | 109.5° |
| CA | CB | HB1C | 108.7° | 109.5° |
| CA | CB | HB2C | 108.7° | 109.4° |
| CB | CA | HA | 107.0° | 109.5° |
| C | CA | N | 105.6° | 109.5° |
| CA | C | O | 122.0° | 120.0° |
| CA | C | OXT | 114.6° | 120.0° |
| C | CA | HA | 106.7° | 109.5° |
| N | CA | HA | 107.8° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.1° |
| O | C | OXT | 123.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| OL1 | CL | OL2 | 117.6° | 120.0° |
| OL1 | CL | CI | 118.3° | 120.0° |
| CL | OL1 | HL1 | 109.5° | 117.1° |
| OL2 | CL | CI | 123.9° | 120.0° |
| CL | CI | CK | 118.3° | 120.0° |
| CI | CK | HK1C | 109.5° | 109.5° |
| CI | CK | HK2C | 109.4° | 109.5° |
| CI | CK | HK3C | 109.5° | 109.5° |
| HE1C | CE | HE2C | 109.5° | 109.4° |
| HD1C | CD | HD2C | 109.5° | 109.4° |
| HB1C | CB | HB2C | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| HK1C | CK | HK2C | 109.5° | 109.5° |
| HK1C | CK | HK3C | 109.5° | 109.4° |
| HK2C | CK | HK3C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NZ | CE | CD | HE1C | 120.1° | 120.0° |
| NZ | CE | CD | HE2C | 120.2° | 120.1° |
| NZ | CE | CD | SG | 162.3° | 180.0° |
| CE | NZ | CI | CL | 163.6° | 173.7° |
| CE | NZ | CI | CK | 54.4° | 6.3° |
| NZ | CE | HE1C | HE2C | 119.6° | 120.1° |
| NZ | CE | CD | HD1C | 42.3° | 60.0° |
| NZ | CE | CD | HD2C | 77.8° | 59.9° |
| CI | NZ | CE | CD | 154.4° | 114.7° |
| NZ | CI | CL | OL1 | 0.1° | 0.0° |
| NZ | CI | CL | OL2 | 174.5° | 180.0° |
| NZ | CI | CL | CK | 141.5° | 180.0° |
| CI | NZ | CE | HE1C | 34.3° | 125.3° |
| CI | NZ | CE | HE2C | 85.4° | 5.4° |
| NZ | CI | CK | HK1C | 180.0° | 85.1° |
| NZ | CI | CK | HK2C | 60.0° | 154.9° |
| NZ | CI | CK | HK3C | 60.0° | 34.8° |
| CE | CD | SG | HD1C | 119.9° | 120.0° |
| CE | CD | SG | HD2C | 119.9° | 120.1° |
| CE | CD | SG | CB | 172.9° | 180.0° |
| CD | CE | HE1C | HE2C | 119.5° | 119.9° |
| CE | CD | HD1C | HD2C | 120.2° | 120.0° |
| CD | SG | CB | CA | 160.1° | 180.0° |
| SG | CD | CE | HE1C | 77.6° | 60.0° |
| SG | CD | CE | HE2C | 42.1° | 59.9° |
| SG | CD | HD1C | HD2C | 120.3° | 120.0° |
| CD | SG | CB | HB1C | 39.7° | 60.0° |
| CD | SG | CB | HB2C | 79.4° | 60.0° |
| SG | CB | CA | HB1C | 120.5° | 120.0° |
| SG | CB | CA | HB2C | 120.4° | 119.9° |
| SG | CB | CA | C | 57.9° | 180.0° |
| SG | CB | CA | N | 179.7° | 60.0° |
| CB | SG | CD | HD1C | 67.2° | 60.0° |
| CB | SG | CD | HD2C | 53.0° | 60.0° |
| SG | CB | HB1C | HB2C | 118.6° | 120.0° |
| SG | CB | CA | HA | 59.9° | 60.0° |
| CB | CA | C | N | 127.3° | 120.0° |
| CB | CA | C | HA | 118.1° | 120.0° |
| CB | CA | N | HA | 119.3° | 120.0° |
| CB | CA | C | O | 58.8° | 100.0° |
| CB | CA | C | OXT | 123.5° | 80.0° |
| CA | CB | HB1C | HB2C | 118.6° | 120.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| C | CA | N | HA | 113.8° | 120.0° |
| CA | C | O | OXT | 177.5° | 180.0° |
| C | CA | CB | HB1C | 62.5° | 60.0° |
| C | CA | CB | HB2C | 178.4° | 60.0° |
| C | CA | N | H | 53.1° | 60.0° |
| C | CA | N | H2 | 66.9° | 176.1° |
| CA | C | OXT | HXT | 177.7° | 180.0° |
| N | CA | C | O | 68.5° | 20.0° |
| N | CA | C | OXT | 109.2° | 160.0° |
| N | CA | CB | HB1C | 59.9° | 180.0° |
| N | CA | CB | HB2C | 59.2° | 60.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| O | C | CA | HA | 176.9° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 5.4° | 40.0° |
| OL1 | CL | OL2 | CI | 174.5° | 180.0° |
| OL1 | CL | CI | CK | 141.4° | 180.0° |
| OL2 | CL | CI | CK | 33.0° | 0.0° |
| OL2 | CL | OL1 | HL1 | 0.0° | 0.0° |
| CI | CL | OL1 | HL1 | 174.8° | 180.0° |
| CL | CI | CK | HK1C | 40.2° | 94.9° |
| CL | CI | CK | HK2C | 79.8° | 25.1° |
| CL | CI | CK | HK3C | 160.2° | 145.2° |
| CI | CK | HK1C | HK2C | 120.0° | 120.0° |
| CI | CK | HK1C | HK3C | 120.0° | 120.0° |
| CI | CK | HK2C | HK3C | 120.0° | 120.1° |
| HE1C | CE | CD | HD1C | 162.5° | 180.0° |
| HE1C | CE | CD | HD2C | 42.3° | 60.0° |
| HE2C | CE | CD | HD1C | 77.8° | 60.1° |
| HE2C | CE | CD | HD2C | 162.0° | 180.0° |
| HB1C | CB | CA | HA | 179.6° | 60.0° |
| HB2C | CB | CA | HA | 60.5° | 179.9° |
| HA | CA | N | H | 60.7° | 180.0° |
| HA | CA | N | H2 | 179.3° | 56.0° |
| HK1C | CK | HK2C | HK3C | 120.0° | 119.9° |
