CRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CA1 | sing | 1.47Å | 1.45Å | |
| C1 | N2 | doub | 1.31Å | 1.33Å | |
| C1 | N3 | sing | 1.38Å | 1.40Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| C2 | N3 | sing | 1.35Å | 1.41Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C3 | CA3 | sing | 1.51Å | 1.51Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| CA1 | CB | sing | 1.51Å | 1.53Å | |
| CA1 | O1 | doub | 1.21Å | 1.27Å | |
| CA2 | CB2 | doub | 1.39Å | 1.35Å | |
| CA2 | N2 | sing | 1.35Å | 1.40Å | |
| CA3 | N3 | sing | 1.47Å | 1.43Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2A | sing | 1.09Å | 1.10Å | |
| CB2 | CG2 | sing | 1.42Å | 1.37Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.36Å | 1.38Å | Aromatic |
| CD2 | CG2 | sing | 1.40Å | 1.45Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CD1 | CE1 | sing | 1.37Å | 1.36Å | Aromatic |
| CD1 | CG2 | doub | 1.40Å | 1.42Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE | SD | sing | 1.81Å | 1.81Å | |
| CE | HE1A | sing | 1.09Å | 1.10Å | |
| CE | HE2A | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CE2 | CZ | sing | 1.39Å | 1.45Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.46Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CG | SD | sing | 1.81Å | 1.81Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CZ | OH | sing | 1.36Å | 1.26Å | |
| C3 | OXT | sing | 1.34Å | 93.40Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA1 | C1 | N2 | 125.5° | 124.7° |
| CA1 | C1 | N3 | 117.6° | 124.6° |
| C1 | CA1 | CB | 118.7° | 119.9° |
| C1 | CA1 | O1 | 121.7° | 120.0° |
| N2 | C1 | N3 | 116.8° | 110.7° |
| C1 | N2 | CA2 | 101.1° | 109.7° |
| C1 | N3 | C2 | 106.7° | 107.9° |
| C1 | N3 | CA3 | 135.3° | 126.1° |
| CA2 | C2 | N3 | 101.5° | 105.5° |
| CA2 | C2 | O2 | 135.9° | 127.3° |
| C2 | CA2 | CB2 | 132.5° | 126.9° |
| C2 | CA2 | N2 | 113.8° | 106.3° |
| N3 | C2 | O2 | 122.6° | 127.3° |
| C2 | N3 | CA3 | 117.6° | 126.0° |
| CA3 | C3 | O3 | 118.8° | 120.0° |
| C3 | CA3 | N3 | 114.5° | 109.4° |
| C3 | CA3 | HA31 | 108.2° | 109.5° |
| C3 | CA3 | HA32 | 108.2° | 109.5° |
| CA3 | C3 | OXT | 46.4° | 120.0° |
| O3 | C3 | OXT | 98.3° | 120.0° |
| CB | CA1 | O1 | 119.2° | 120.0° |
| CA1 | CB | CG | 107.1° | 109.4° |
| CA1 | CB | HB1 | 110.1° | 109.5° |
| CA1 | CB | HB2A | 110.0° | 109.5° |
| CB2 | CA2 | N2 | 113.2° | 126.8° |
| CA2 | CB2 | CG2 | 141.2° | 120.0° |
| CA2 | CB2 | HB2 | 109.4° | 120.0° |
| N3 | CA3 | HA31 | 108.2° | 109.5° |
| N3 | CA3 | HA32 | 108.2° | 109.5° |
| HA31 | CA3 | HA32 | 109.4° | 109.5° |
| CG | CB | HB1 | 110.0° | 109.4° |
| CG | CB | HB2A | 110.1° | 109.5° |
| CB | CG | SD | 112.0° | 109.5° |
| CB | CG | HG1 | 108.8° | 109.4° |
| CB | CG | HG2 | 108.8° | 109.5° |
| HB1 | CB | HB2A | 109.5° | 109.6° |
| CG2 | CB2 | HB2 | 109.4° | 120.0° |
| CB2 | CG2 | CD2 | 115.9° | 120.2° |
| CB2 | CG2 | CD1 | 126.6° | 120.2° |
| CE2 | CD2 | CG2 | 121.5° | 119.9° |
| CE2 | CD2 | HD2 | 119.3° | 120.1° |
| CD2 | CE2 | CZ | 121.4° | 120.1° |
| CD2 | CE2 | HE2 | 119.3° | 119.9° |
| CG2 | CD2 | HD2 | 119.2° | 120.0° |
| CD2 | CG2 | CD1 | 117.1° | 119.7° |
| CE1 | CD1 | CG2 | 122.1° | 119.9° |
| CE1 | CD1 | HD1 | 118.9° | 120.0° |
| CD1 | CE1 | CZ | 122.2° | 120.1° |
| CD1 | CE1 | HE1 | 118.9° | 119.9° |
| CG2 | CD1 | HD1 | 118.9° | 120.1° |
| SD | CE | HE1A | 109.5° | 109.4° |
| SD | CE | HE2A | 109.4° | 109.4° |
| SD | CE | HE3 | 109.4° | 109.5° |
| CE | SD | CG | 97.6° | 103.0° |
| HE1A | CE | HE2A | 109.5° | 109.5° |
| HE1A | CE | HE3 | 109.5° | 109.5° |
| HE2A | CE | HE3 | 109.5° | 109.5° |
| CZ | CE2 | HE2 | 119.3° | 119.9° |
| CE2 | CZ | CE1 | 115.6° | 120.3° |
| CE2 | CZ | OH | 122.9° | 119.8° |
| CZ | CE1 | HE1 | 118.9° | 119.9° |
| CE1 | CZ | OH | 121.1° | 119.8° |
| SD | CG | HG1 | 108.8° | 109.5° |
| SD | CG | HG2 | 108.8° | 109.5° |
| HG1 | CG | HG2 | 109.5° | 109.4° |
| C3 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA1 | C1 | N2 | N3 | 177.2° | 179.8° |
| CA1 | C1 | N3 | C2 | 179.4° | 180.0° |
| C1 | CA1 | CB | O1 | 171.9° | 180.0° |
| CA1 | C1 | N2 | CA2 | 179.0° | 180.0° |
| CA1 | C1 | N3 | CA3 | 7.6° | 0.1° |
| C1 | CA1 | CB | CG | 117.2° | 180.0° |
| C1 | CA1 | CB | HB1 | 123.1° | 60.1° |
| C1 | CA1 | CB | HB2A | 2.4° | 60.1° |
| C1 | N2 | CA2 | C2 | 0.9° | 0.1° |
| N2 | C1 | N3 | C2 | 2.0° | 0.2° |
| N2 | C1 | CA1 | CB | 1.5° | 0.0° |
| N2 | C1 | CA1 | O1 | 173.3° | 180.0° |
| C1 | N2 | CA2 | CB2 | 172.0° | 179.8° |
| N2 | C1 | N3 | CA3 | 174.9° | 179.7° |
| C1 | N3 | C2 | CA2 | 1.2° | 0.1° |
| C1 | N3 | C2 | CA3 | 174.4° | 179.9° |
| C1 | N3 | C2 | O2 | 178.6° | 179.9° |
| C1 | N3 | CA3 | C3 | 71.2° | 90.0° |
| N3 | C1 | CA1 | CB | 178.7° | 179.8° |
| N3 | C1 | CA1 | O1 | 9.5° | 0.2° |
| N3 | C1 | N2 | CA2 | 1.7° | 0.2° |
| C1 | N3 | CA3 | HA31 | 49.6° | 29.9° |
| C1 | N3 | CA3 | HA32 | 168.1° | 150.0° |
| CA2 | C2 | N3 | O2 | 179.8° | 180.0° |
| C2 | CA2 | CB2 | N2 | 171.1° | 179.9° |
| CA2 | C2 | N3 | CA3 | 175.5° | 179.8° |
| C2 | CA2 | CB2 | CG2 | 0.6° | 7.7° |
| C2 | CA2 | CB2 | HB2 | 179.4° | 172.3° |
| C2 | N3 | CA3 | C3 | 116.5° | 90.1° |
| N3 | C2 | CA2 | CB2 | 171.3° | 179.9° |
| N3 | C2 | CA2 | N2 | 0.2° | 0.0° |
| C2 | N3 | CA3 | HA31 | 122.8° | 150.0° |
| C2 | N3 | CA3 | HA32 | 4.3° | 30.0° |
| O2 | C2 | CA2 | CB2 | 8.4° | 0.1° |
| O2 | C2 | CA2 | N2 | 179.5° | 180.0° |
| O2 | C2 | N3 | CA3 | 4.2° | 0.2° |
| CA3 | C3 | O3 | OXT | 44.4° | 180.0° |
| C3 | CA3 | N3 | HA31 | 120.7° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.8° | 120.0° |
| C3 | CA3 | HA31 | HA32 | 117.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 90.0° | 180.0° |
| O3 | C3 | CA3 | N3 | 169.2° | 0.0° |
| O3 | C3 | CA3 | HA31 | 48.4° | 120.0° |
| O3 | C3 | CA3 | HA32 | 70.1° | 120.0° |
| O3 | C3 | OXT | HXT | 90.0° | 0.1° |
| CA1 | CB | CG | HB1 | 119.6° | 120.0° |
| CA1 | CB | CG | HB2A | 119.6° | 120.0° |
| CA1 | CB | HB1 | HB2A | 121.1° | 120.1° |
| CA1 | CB | CG | SD | 179.6° | 180.0° |
| CA1 | CB | CG | HG1 | 60.0° | 60.0° |
| CA1 | CB | CG | HG2 | 59.2° | 60.0° |
| O1 | CA1 | CB | CG | 70.8° | 0.0° |
| O1 | CA1 | CB | HB1 | 48.8° | 119.9° |
| O1 | CA1 | CB | HB2A | 169.5° | 120.0° |
| CA2 | CB2 | CG2 | HB2 | 180.0° | 179.9° |
| CA2 | CB2 | CG2 | CD2 | 8.1° | 39.8° |
| CA2 | CB2 | CG2 | CD1 | 163.3° | 140.2° |
| N2 | CA2 | CB2 | CG2 | 171.7° | 172.3° |
| N2 | CA2 | CB2 | HB2 | 8.2° | 7.8° |
| N3 | CA3 | HA31 | HA32 | 117.7° | 120.0° |
| N3 | CA3 | C3 | OXT | 96.2° | 179.9° |
| HA31 | CA3 | C3 | OXT | 24.5° | 60.0° |
| HA32 | CA3 | C3 | OXT | 143.0° | 60.0° |
| CG | CB | HB1 | HB2A | 121.1° | 120.0° |
| CB | CG | SD | CE | 111.8° | 180.0° |
| CB | CG | SD | HG1 | 120.3° | 120.0° |
| CB | CG | SD | HG2 | 120.4° | 120.0° |
| CB | CG | HG1 | HG2 | 118.8° | 120.0° |
| HB1 | CB | CG | SD | 59.9° | 60.0° |
| HB1 | CB | CG | HG1 | 179.7° | 179.9° |
| HB1 | CB | CG | HG2 | 60.4° | 60.0° |
| HB2A | CB | CG | SD | 60.8° | 60.0° |
| HB2A | CB | CG | HG1 | 59.6° | 60.0° |
| HB2A | CB | CG | HG2 | 178.8° | 179.9° |
| CB2 | CG2 | CD2 | CE2 | 167.5° | 180.0° |
| CB2 | CG2 | CD2 | CD1 | 172.3° | 180.0° |
| CB2 | CG2 | CD2 | HD2 | 12.5° | 0.2° |
| CB2 | CG2 | CD1 | CE1 | 167.8° | 180.0° |
| CB2 | CG2 | CD1 | HD1 | 12.2° | 0.0° |
| HB2 | CB2 | CG2 | CD2 | 171.9° | 140.2° |
| HB2 | CB2 | CG2 | CD1 | 16.7° | 39.7° |
| CE2 | CD2 | CG2 | HD2 | 180.0° | 179.8° |
| CE2 | CD2 | CG2 | CD1 | 4.8° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 2.1° | 0.1° |
| CD2 | CE2 | CZ | OH | 175.0° | 180.0° |
| CD2 | CG2 | CD1 | CE1 | 3.6° | 0.0° |
| CD2 | CG2 | CD1 | HD1 | 176.4° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 4.2° | 0.0° |
| CG2 | CD2 | CE2 | HE2 | 175.8° | 180.0° |
| HD2 | CD2 | CG2 | CD1 | 175.2° | 179.8° |
| HD2 | CD2 | CE2 | CZ | 175.8° | 179.7° |
| HD2 | CD2 | CE2 | HE2 | 4.2° | 0.2° |
| CE1 | CD1 | CG2 | HD1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.9° | 0.1° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | OH | 173.9° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 1.8° | 0.0° |
| CG2 | CD1 | CE1 | HE1 | 178.2° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 178.2° | 179.9° |
| HD1 | CD1 | CE1 | HE1 | 1.8° | 0.0° |
| SD | CE | HE1A | HE2A | 120.0° | 119.9° |
| SD | CE | HE1A | HE3 | 120.0° | 120.0° |
| SD | CE | HE2A | HE3 | 120.0° | 120.0° |
| CE | SD | CG | HG1 | 127.9° | 60.0° |
| CE | SD | CG | HG2 | 8.6° | 60.0° |
| HE1A | CE | HE2A | HE3 | 120.0° | 120.1° |
| HE1A | CE | SD | CG | 180.0° | 60.0° |
| HE2A | CE | SD | CG | 60.0° | 180.0° |
| HE3 | CE | SD | CG | 60.0° | 60.0° |
| CE2 | CZ | CE1 | OH | 173.0° | 179.9° |
| CE2 | CZ | CE1 | HE1 | 179.1° | 180.0° |
| HE2 | CE2 | CZ | CE1 | 177.9° | 180.0° |
| HE2 | CE2 | CZ | OH | 5.0° | 0.0° |
| HE1 | CE1 | CZ | OH | 6.1° | 0.1° |
| SD | CG | HG1 | HG2 | 118.9° | 120.1° |
