Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.30Å | 1.32Å | |
C1 | N3 | sing | 1.37Å | 1.38Å | |
C1 | CA1 | sing | 1.51Å | 1.52Å | |
N2 | CA2 | sing | 1.37Å | 1.40Å | |
CA2 | C2 | sing | 1.47Å | 1.48Å | |
CA2 | CB2 | doub | 1.38Å | 1.32Å | |
C2 | O2 | doub | 1.22Å | 1.22Å | |
C2 | N3 | sing | 1.35Å | 1.35Å | |
N3 | CA3 | sing | 1.47Å | 1.45Å | |
CA3 | C3 | sing | 1.51Å | 1.52Å | |
CA3 | HA31 | sing | 1.09Å | 1.10Å | |
CA3 | HA32 | sing | 1.09Å | 1.10Å | |
C3 | O3 | doub | 1.21Å | 1.22Å | |
C3 | OXT | sing | 1.34Å | 1.33Å | |
OXT | HXT | sing | 0.97Å | 0.95Å | |
CA1 | N1 | sing | 1.47Å | 1.47Å | |
CA1 | CB1 | sing | 1.53Å | 1.56Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
N1 | HN11 | sing | 1.01Å | 1.00Å | |
N1 | HN12 | sing | 1.01Å | 1.00Å | |
CB1 | OG2 | sing | 1.43Å | 1.45Å | |
CB1 | HB11 | sing | 1.09Å | 1.10Å | |
CB1 | HB12 | sing | 1.09Å | 1.10Å | |
OG2 | HOG | sing | 0.97Å | 0.95Å | |
CB2 | CG | sing | 1.46Å | 1.45Å | |
CB2 | HB22 | sing | 1.08Å | 1.08Å | |
CG | CD1 | doub | 1.40Å | 1.40Å | Aromatic |
CG | CD2 | sing | 1.40Å | 1.41Å | Aromatic |
CD1 | CE1 | sing | 1.37Å | 1.42Å | Aromatic |
CD1 | HD1 | sing | 1.08Å | 1.08Å | |
CD2 | CE2 | doub | 1.37Å | 1.42Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CE1 | CZ | doub | 1.39Å | 1.41Å | Aromatic |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
CE2 | CZ | sing | 1.39Å | 1.37Å | Aromatic |
CE2 | HE2 | sing | 1.08Å | 1.08Å | |
CZ | OH | sing | 1.36Å | 1.36Å | |
OH | HO | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | N3 | 113.9° | 111.4° |
N2 | C1 | CA1 | 122.5° | 124.3° |
C1 | N2 | CA2 | 104.0° | 109.3° |
N3 | C1 | CA1 | 123.6° | 124.3° |
C1 | N3 | C2 | 108.7° | 108.4° |
C1 | N3 | CA3 | 125.0° | 125.9° |
C1 | CA1 | N1 | 107.7° | 109.5° |
C1 | CA1 | CB1 | 109.4° | 109.5° |
C1 | CA1 | HA1 | 109.4° | 109.5° |
N2 | CA2 | C2 | 109.5° | 105.7° |
N2 | CA2 | CB2 | 128.5° | 127.2° |
C2 | CA2 | CB2 | 122.0° | 127.1° |
CA2 | C2 | O2 | 132.2° | 127.4° |
CA2 | C2 | N3 | 103.8° | 105.2° |
CA2 | CB2 | CG | 131.7° | 120.0° |
CA2 | CB2 | HB22 | 114.2° | 120.0° |
O2 | C2 | N3 | 123.8° | 127.4° |
C2 | N3 | CA3 | 123.8° | 125.8° |
N3 | CA3 | C3 | 116.4° | 109.5° |
N3 | CA3 | HA31 | 107.7° | 109.5° |
N3 | CA3 | HA32 | 107.7° | 109.4° |
C3 | CA3 | HA31 | 107.7° | 109.5° |
C3 | CA3 | HA32 | 107.7° | 109.5° |
CA3 | C3 | O3 | 120.0° | 120.0° |
CA3 | C3 | OXT | 117.2° | 120.0° |
HA31 | CA3 | HA32 | 109.5° | 109.5° |
O3 | C3 | OXT | 122.6° | 120.0° |
C3 | OXT | HXT | 109.5° | 117.0° |
N1 | CA1 | CB1 | 111.6° | 109.5° |
N1 | CA1 | HA1 | 109.9° | 109.5° |
CA1 | N1 | HN11 | 109.5° | 111.1° |
CA1 | N1 | HN12 | 109.5° | 111.0° |
CB1 | CA1 | HA1 | 108.8° | 109.5° |
CA1 | CB1 | OG2 | 113.5° | 109.4° |
CA1 | CB1 | HB11 | 108.5° | 109.5° |
CA1 | CB1 | HB12 | 108.5° | 109.5° |
HN11 | N1 | HN12 | 109.4° | 111.0° |
OG2 | CB1 | HB11 | 108.4° | 109.4° |
OG2 | CB1 | HB12 | 108.4° | 109.5° |
CB1 | OG2 | HOG | 109.5° | 114.0° |
HB11 | CB1 | HB12 | 109.5° | 109.5° |
CG | CB2 | HB22 | 114.2° | 120.0° |
CB2 | CG | CD1 | 122.7° | 120.2° |
CB2 | CG | CD2 | 119.8° | 120.1° |
CD1 | CG | CD2 | 117.5° | 119.7° |
CG | CD1 | CE1 | 120.7° | 119.9° |
CG | CD1 | HD1 | 119.7° | 120.1° |
CG | CD2 | CE2 | 122.0° | 119.9° |
CG | CD2 | HD2 | 119.0° | 120.0° |
CE1 | CD1 | HD1 | 119.7° | 120.0° |
CD1 | CE1 | CZ | 119.8° | 120.1° |
CD1 | CE1 | HE1 | 120.1° | 119.9° |
CE2 | CD2 | HD2 | 119.0° | 120.1° |
CD2 | CE2 | CZ | 119.3° | 120.1° |
CD2 | CE2 | HE2 | 120.4° | 120.0° |
CZ | CE1 | HE1 | 120.1° | 119.9° |
CE1 | CZ | CE2 | 120.7° | 120.3° |
CE1 | CZ | OH | 122.4° | 119.9° |
CZ | CE2 | HE2 | 120.3° | 119.9° |
CE2 | CZ | OH | 116.9° | 119.9° |
CZ | OH | HO | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | N3 | CA1 | 178.5° | 179.8° |
C1 | N2 | CA2 | C2 | 0.1° | 0.0° |
C1 | N2 | CA2 | CB2 | 178.9° | 180.0° |
N2 | C1 | N3 | C2 | 0.4° | 0.0° |
N2 | C1 | N3 | CA3 | 162.2° | 180.0° |
N2 | C1 | CA1 | N1 | 95.1° | 35.0° |
N2 | C1 | CA1 | CB1 | 26.4° | 85.0° |
N2 | C1 | CA1 | HA1 | 145.4° | 155.0° |
N3 | C1 | N2 | CA2 | 0.1° | 0.0° |
C1 | N3 | C2 | CA2 | 0.4° | 0.0° |
C1 | N3 | C2 | O2 | 175.5° | 180.0° |
C1 | N3 | C2 | CA3 | 162.8° | 180.0° |
C1 | N3 | CA3 | C3 | 98.4° | 90.0° |
C1 | N3 | CA3 | HA31 | 140.6° | 150.0° |
C1 | N3 | CA3 | HA32 | 22.6° | 30.0° |
N3 | C1 | CA1 | N1 | 83.3° | 144.7° |
N3 | C1 | CA1 | CB1 | 155.2° | 95.3° |
N3 | C1 | CA1 | HA1 | 36.2° | 24.7° |
CA1 | C1 | N2 | CA2 | 178.7° | 179.7° |
CA1 | C1 | N3 | C2 | 178.9° | 179.7° |
CA1 | C1 | N3 | CA3 | 16.3° | 0.3° |
C1 | CA1 | N1 | CB1 | 120.1° | 120.0° |
C1 | CA1 | N1 | HA1 | 119.1° | 120.0° |
C1 | CA1 | CB1 | HA1 | 119.5° | 120.0° |
C1 | CA1 | N1 | HN11 | 180.0° | 63.9° |
C1 | CA1 | N1 | HN12 | 60.0° | 60.0° |
C1 | CA1 | CB1 | OG2 | 67.8° | 175.0° |
C1 | CA1 | CB1 | HB11 | 171.6° | 65.0° |
C1 | CA1 | CB1 | HB12 | 52.7° | 55.0° |
N2 | CA2 | C2 | CB2 | 179.1° | 180.0° |
N2 | CA2 | C2 | O2 | 174.8° | 180.0° |
N2 | CA2 | C2 | N3 | 0.3° | 0.0° |
N2 | CA2 | CB2 | CG | 0.3° | 5.2° |
N2 | CA2 | CB2 | HB22 | 179.7° | 174.8° |
CA2 | C2 | O2 | N3 | 173.5° | 180.0° |
CA2 | C2 | N3 | CA3 | 162.4° | 180.0° |
C2 | CA2 | CB2 | CG | 179.3° | 174.8° |
C2 | CA2 | CB2 | HB22 | 0.8° | 5.2° |
CB2 | CA2 | C2 | O2 | 4.3° | 0.0° |
CB2 | CA2 | C2 | N3 | 178.8° | 180.0° |
CA2 | CB2 | CG | HB22 | 180.0° | 180.0° |
CA2 | CB2 | CG | CD1 | 0.8° | 6.0° |
CA2 | CB2 | CG | CD2 | 179.2° | 174.3° |
O2 | C2 | N3 | CA3 | 12.6° | 0.0° |
C2 | N3 | CA3 | C3 | 101.5° | 90.0° |
C2 | N3 | CA3 | HA31 | 19.5° | 30.1° |
C2 | N3 | CA3 | HA32 | 137.5° | 150.0° |
N3 | CA3 | C3 | HA31 | 121.0° | 120.0° |
N3 | CA3 | C3 | HA32 | 121.0° | 119.9° |
N3 | CA3 | HA31 | HA32 | 116.8° | 119.9° |
N3 | CA3 | C3 | O3 | 161.7° | 0.1° |
N3 | CA3 | C3 | OXT | 12.2° | 180.0° |
C3 | CA3 | HA31 | HA32 | 116.9° | 120.1° |
CA3 | C3 | O3 | OXT | 173.6° | 179.9° |
CA3 | C3 | OXT | HXT | 173.8° | 180.0° |
HA31 | CA3 | C3 | O3 | 40.7° | 120.0° |
HA31 | CA3 | C3 | OXT | 133.2° | 60.0° |
HA32 | CA3 | C3 | O3 | 77.3° | 120.0° |
HA32 | CA3 | C3 | OXT | 108.8° | 60.1° |
O3 | C3 | OXT | HXT | 0.0° | 0.0° |
N1 | CA1 | CB1 | HA1 | 121.4° | 120.0° |
CA1 | N1 | HN11 | HN12 | 120.0° | 123.9° |
N1 | CA1 | CB1 | OG2 | 173.0° | 65.0° |
N1 | CA1 | CB1 | HB11 | 52.5° | 55.0° |
N1 | CA1 | CB1 | HB12 | 66.4° | 175.0° |
CB1 | CA1 | N1 | HN11 | 59.9° | 176.1° |
CB1 | CA1 | N1 | HN12 | 179.9° | 60.0° |
CA1 | CB1 | OG2 | HB11 | 120.6° | 120.0° |
CA1 | CB1 | OG2 | HB12 | 120.6° | 120.0° |
CA1 | CB1 | HB11 | HB12 | 118.2° | 120.0° |
CA1 | CB1 | OG2 | HOG | 180.0° | 180.0° |
HA1 | CA1 | N1 | HN11 | 60.8° | 56.0° |
HA1 | CA1 | N1 | HN12 | 59.1° | 180.0° |
HA1 | CA1 | CB1 | OG2 | 51.6° | 55.1° |
HA1 | CA1 | CB1 | HB11 | 69.0° | 175.0° |
HA1 | CA1 | CB1 | HB12 | 172.2° | 65.0° |
OG2 | CB1 | HB11 | HB12 | 118.1° | 120.0° |
HB11 | CB1 | OG2 | HOG | 59.4° | 60.1° |
HB12 | CB1 | OG2 | HOG | 59.4° | 60.0° |
CB2 | CG | CD1 | CD2 | 180.0° | 179.7° |
CB2 | CG | CD1 | CE1 | 179.8° | 180.0° |
CB2 | CG | CD1 | HD1 | 0.2° | 0.0° |
CB2 | CG | CD2 | CE2 | 179.7° | 179.9° |
CB2 | CG | CD2 | HD2 | 0.3° | 0.0° |
HB22 | CB2 | CG | CD1 | 179.2° | 174.0° |
HB22 | CB2 | CG | CD2 | 0.8° | 5.8° |
CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
CD1 | CG | CD2 | CE2 | 0.3° | 0.2° |
CD1 | CG | CD2 | HD2 | 179.7° | 179.7° |
CG | CD1 | CE1 | CZ | 0.5° | 0.1° |
CG | CD1 | CE1 | HE1 | 179.5° | 180.0° |
CD2 | CG | CD1 | CE1 | 0.2° | 0.2° |
CD2 | CG | CD1 | HD1 | 179.8° | 179.7° |
CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
CG | CD2 | CE2 | CZ | 0.4° | 0.1° |
CG | CD2 | CE2 | HE2 | 179.6° | 180.0° |
CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
CD1 | CE1 | CZ | CE2 | 0.4° | 0.3° |
CD1 | CE1 | CZ | OH | 178.9° | 180.0° |
HD1 | CD1 | CE1 | CZ | 179.5° | 180.0° |
HD1 | CD1 | CE1 | HE1 | 0.5° | 0.1° |
CD2 | CE2 | CZ | CE1 | 0.1° | 0.3° |
CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
CD2 | CE2 | CZ | OH | 179.3° | 180.0° |
HD2 | CD2 | CE2 | CZ | 179.6° | 180.0° |
HD2 | CD2 | CE2 | HE2 | 0.4° | 0.1° |
CE1 | CZ | CE2 | OH | 179.3° | 179.7° |
CE1 | CZ | CE2 | HE2 | 179.9° | 179.7° |
CE1 | CZ | OH | HO | 180.0° | 90.0° |
HE1 | CE1 | CZ | CE2 | 179.6° | 179.7° |
HE1 | CE1 | CZ | OH | 1.2° | 0.0° |
CE2 | CZ | OH | HO | 0.8° | 89.7° |
HE2 | CE2 | CZ | OH | 0.7° | 0.0° |