CCY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.48Å | 1.33Å | |
C1 | N3 | sing | 1.47Å | 1.39Å | |
C1 | CA1 | sing | 1.53Å | 1.38Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
N2 | CA2 | sing | 1.48Å | 1.38Å | |
N2 | HN2 | sing | 1.01Å | 1.00Å | |
CA2 | C2 | sing | 1.51Å | 1.43Å | |
CA2 | CB2 | sing | 1.53Å | 1.41Å | |
CA2 | HA2 | sing | 1.09Å | 1.10Å | |
C2 | O2 | doub | 1.21Å | 1.23Å | |
C2 | N3 | sing | 1.35Å | 1.32Å | |
N3 | CA3 | sing | 1.46Å | 1.44Å | |
CA3 | C3 | sing | 1.51Å | 1.50Å | |
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 | 1.32Å | |
CA1 | N1 | sing | 1.47Å | 1.45Å | |
CA1 | CB1 | sing | 1.53Å | 1.52Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
N1 | H | sing | 1.01Å | 1.00Å | |
N1 | H2 | sing | 1.01Å | 1.00Å | |
CB1 | SG | sing | 1.81Å | 1.82Å | |
CB1 | HB11 | sing | 1.09Å | 1.10Å | |
CB1 | HB12 | sing | 1.09Å | 1.10Å | |
SG | HSG | sing | 1.35Å | 1.30Å | |
CB2 | CG | sing | 1.51Å | 1.47Å | |
CB2 | HB21 | sing | 1.09Å | 1.10Å | |
CB2 | HB22 | sing | 1.09Å | 1.10Å | |
CG | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
CD1 | CE1 | sing | 1.38Å | 1.44Å | Aromatic |
CD1 | HD1 | sing | 1.08Å | 1.08Å | |
CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CE1 | CZ | doub | 1.39Å | 1.40Å | Aromatic |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
CE2 | HE2 | sing | 1.08Å | 1.08Å | |
CZ | OH | sing | 1.36Å | 1.38Å | |
OH | HO | sing | 0.97Å | 0.95Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | N3 | 107.5° | 106.1° |
N2 | C1 | CA1 | 125.3° | 110.2° |
N2 | C1 | H1 | 130.6° | 110.1° |
C1 | N2 | CA2 | 109.9° | 103.2° |
C1 | N2 | HN2 | 109.3° | 111.0° |
N3 | C1 | CA1 | 127.1° | 110.1° |
N3 | C1 | H1 | 120.8° | 110.1° |
C1 | N3 | C2 | 109.7° | 109.6° |
C1 | N3 | CA3 | 124.8° | 125.2° |
CA1 | C1 | H1 | 12.7° | 110.1° |
C1 | CA1 | N1 | 111.0° | 109.5° |
C1 | CA1 | CB1 | 111.9° | 109.5° |
C1 | CA1 | HA1 | 105.9° | 109.5° |
CA2 | N2 | HN2 | 109.3° | 111.0° |
N2 | CA2 | C2 | 105.0° | 104.8° |
N2 | CA2 | CB2 | 128.8° | 110.4° |
N2 | CA2 | HA2 | 120.6° | 110.4° |
C2 | CA2 | CB2 | 126.1° | 110.3° |
C2 | CA2 | HA2 | 132.6° | 110.3° |
CA2 | C2 | O2 | 127.8° | 125.7° |
CA2 | C2 | N3 | 107.9° | 108.5° |
CB2 | CA2 | HA2 | 15.9° | 110.4° |
CA2 | CB2 | CG | 125.9° | 109.5° |
CA2 | CB2 | HB21 | 104.3° | 109.5° |
CA2 | CB2 | HB22 | 100.5° | 109.6° |
O2 | C2 | N3 | 123.0° | 125.7° |
C2 | N3 | CA3 | 123.8° | 125.2° |
N3 | CA3 | C3 | 109.4° | 109.4° |
N3 | CA3 | HA31 | 109.5° | 109.5° |
N3 | CA3 | HA32 | 109.6° | 109.5° |
C3 | CA3 | HA31 | 109.5° | 109.5° |
C3 | CA3 | HA32 | 109.5° | 109.4° |
CA3 | C3 | O3 | 120.3° | 120.0° |
CA3 | C3 | OXT | 117.7° | 120.0° |
HA31 | CA3 | HA32 | 109.4° | 109.5° |
O3 | C3 | OXT | 120.8° | 120.0° |
C3 | OXT | HXT | 109.5° | 117.0° |
N1 | CA1 | CB1 | 106.6° | 109.4° |
N1 | CA1 | HA1 | 111.2° | 109.5° |
CA1 | N1 | H | 109.5° | 111.0° |
CA1 | N1 | H2 | 109.5° | 111.1° |
CB1 | CA1 | HA1 | 110.3° | 109.5° |
CA1 | CB1 | SG | 109.6° | 109.5° |
CA1 | CB1 | HB11 | 109.4° | 109.5° |
CA1 | CB1 | HB12 | 109.4° | 109.5° |
H | N1 | H2 | 109.4° | 111.0° |
SG | CB1 | HB11 | 109.4° | 109.4° |
SG | CB1 | HB12 | 109.4° | 109.4° |
CB1 | SG | HSG | 109.5° | 103.0° |
HB11 | CB1 | HB12 | 109.6° | 109.5° |
CG | CB2 | HB21 | 104.3° | 109.4° |
CG | CB2 | HB22 | 100.5° | 109.5° |
CB2 | CG | CD1 | 124.0° | 120.0° |
CB2 | CG | CD2 | 118.5° | 119.9° |
HB21 | CB2 | HB22 | 123.5° | 109.5° |
CD1 | CG | CD2 | 117.5° | 120.1° |
CG | CD1 | CE1 | 120.5° | 120.0° |
CG | CD1 | HD1 | 119.7° | 120.0° |
CG | CD2 | CE2 | 122.8° | 120.0° |
CG | CD2 | HD2 | 118.6° | 120.0° |
CE1 | CD1 | HD1 | 119.7° | 120.0° |
CD1 | CE1 | CZ | 119.0° | 120.0° |
CD1 | CE1 | HE1 | 120.5° | 120.1° |
CE2 | CD2 | HD2 | 118.6° | 120.0° |
CD2 | CE2 | CZ | 120.1° | 119.9° |
CD2 | CE2 | HE2 | 120.0° | 120.0° |
CZ | CE1 | HE1 | 120.5° | 120.0° |
CE1 | CZ | CE2 | 120.2° | 119.9° |
CE1 | CZ | OH | 122.5° | 120.1° |
CZ | CE2 | HE2 | 120.0° | 120.1° |
CE2 | CZ | OH | 117.3° | 120.0° |
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 | 177.8° | 119.2° |
N2 | C1 | N3 | H1 | 169.0° | 119.1° |
N2 | C1 | CA1 | H1 | 118.9° | 121.6° |
C1 | N2 | CA2 | HN2 | 120.0° | 118.9° |
C1 | N2 | CA2 | C2 | 1.2° | 26.3° |
C1 | N2 | CA2 | CB2 | 175.5° | 145.1° |
C1 | N2 | CA2 | HA2 | 167.9° | 92.4° |
N2 | C1 | N3 | C2 | 0.0° | 17.6° |
N2 | C1 | N3 | CA3 | 165.3° | 162.3° |
N2 | C1 | CA1 | N1 | 102.3° | 53.5° |
N2 | C1 | CA1 | CB1 | 16.6° | 66.4° |
N2 | C1 | CA1 | HA1 | 136.9° | 173.6° |
N3 | C1 | CA1 | H1 | 63.7° | 121.6° |
N3 | C1 | N2 | CA2 | 0.8° | 27.0° |
N3 | C1 | N2 | HN2 | 119.2° | 146.0° |
C1 | N3 | C2 | CA2 | 0.8° | 0.4° |
C1 | N3 | C2 | O2 | 169.0° | 179.6° |
C1 | N3 | C2 | CA3 | 165.5° | 179.9° |
C1 | N3 | CA3 | C3 | 97.8° | 90.1° |
C1 | N3 | CA3 | HA31 | 142.2° | 150.0° |
C1 | N3 | CA3 | HA32 | 22.2° | 29.9° |
N3 | C1 | CA1 | N1 | 75.1° | 63.2° |
N3 | C1 | CA1 | CB1 | 165.9° | 176.8° |
N3 | C1 | CA1 | HA1 | 45.7° | 56.8° |
CA1 | C1 | N2 | CA2 | 177.1° | 146.2° |
CA1 | C1 | N2 | HN2 | 62.9° | 94.8° |
CA1 | C1 | N3 | C2 | 177.8° | 136.8° |
CA1 | C1 | N3 | CA3 | 12.5° | 43.1° |
C1 | CA1 | N1 | CB1 | 122.1° | 120.0° |
C1 | CA1 | N1 | HA1 | 117.6° | 120.0° |
C1 | CA1 | CB1 | HA1 | 117.6° | 120.0° |
C1 | CA1 | N1 | H | 67.2° | 59.9° |
C1 | CA1 | N1 | H2 | 52.7° | 176.1° |
C1 | CA1 | CB1 | SG | 160.1° | 180.0° |
C1 | CA1 | CB1 | HB11 | 79.9° | 60.0° |
C1 | CA1 | CB1 | HB12 | 40.2° | 60.1° |
H1 | C1 | N2 | CA2 | 168.3° | 92.1° |
H1 | C1 | N2 | HN2 | 48.3° | 26.8° |
H1 | C1 | N3 | C2 | 168.9° | 101.6° |
H1 | C1 | N3 | CA3 | 25.7° | 78.5° |
H1 | C1 | CA1 | N1 | 138.8° | 175.2° |
H1 | C1 | CA1 | CB1 | 102.2° | 55.2° |
H1 | C1 | CA1 | HA1 | 18.0° | 64.8° |
N2 | CA2 | C2 | CB2 | 176.9° | 118.8° |
N2 | CA2 | C2 | HA2 | 164.4° | 118.8° |
N2 | CA2 | CB2 | HA2 | 63.8° | 122.4° |
N2 | CA2 | C2 | O2 | 168.7° | 163.2° |
N2 | CA2 | C2 | N3 | 1.2° | 16.8° |
N2 | CA2 | CB2 | CG | 1.0° | 65.0° |
N2 | CA2 | CB2 | HB21 | 118.9° | 54.9° |
N2 | CA2 | CB2 | HB22 | 112.2° | 175.0° |
HN2 | N2 | CA2 | C2 | 118.8° | 145.3° |
HN2 | N2 | CA2 | CB2 | 64.5° | 95.9° |
HN2 | N2 | CA2 | HA2 | 47.9° | 26.5° |
C2 | CA2 | CB2 | HA2 | 120.1° | 122.3° |
CA2 | C2 | O2 | N3 | 165.8° | 180.0° |
CA2 | C2 | N3 | CA3 | 164.7° | 179.5° |
C2 | CA2 | CB2 | CG | 177.1° | 179.7° |
C2 | CA2 | CB2 | HB21 | 57.2° | 60.4° |
C2 | CA2 | CB2 | HB22 | 71.7° | 59.6° |
CB2 | CA2 | C2 | O2 | 8.1° | 44.4° |
CB2 | CA2 | C2 | N3 | 175.7° | 135.6° |
CA2 | CB2 | CG | HB21 | 120.0° | 119.9° |
CA2 | CB2 | CG | HB22 | 111.2° | 120.1° |
CA2 | CB2 | HB21 | HB22 | 113.2° | 120.1° |
CA2 | CB2 | CG | CD1 | 1.9° | 89.9° |
CA2 | CB2 | CG | CD2 | 179.6° | 90.3° |
HA2 | CA2 | C2 | O2 | 26.9° | 77.9° |
HA2 | CA2 | C2 | N3 | 165.6° | 102.1° |
HA2 | CA2 | CB2 | CG | 62.8° | 57.4° |
HA2 | CA2 | CB2 | HB21 | 177.3° | 177.3° |
HA2 | CA2 | CB2 | HB22 | 48.4° | 62.6° |
O2 | C2 | N3 | CA3 | 3.5° | 0.5° |
C2 | N3 | CA3 | C3 | 98.8° | 90.1° |
C2 | N3 | CA3 | HA31 | 21.2° | 29.9° |
C2 | N3 | CA3 | HA32 | 141.1° | 150.0° |
N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
N3 | CA3 | C3 | HA32 | 120.1° | 120.0° |
N3 | CA3 | HA31 | HA32 | 120.1° | 120.1° |
N3 | CA3 | C3 | O3 | 160.2° | 0.1° |
N3 | CA3 | C3 | OXT | 7.3° | 180.0° |
C3 | CA3 | HA31 | HA32 | 120.0° | 120.0° |
CA3 | C3 | O3 | OXT | 167.1° | 179.9° |
CA3 | C3 | OXT | HXT | 167.5° | 180.0° |
HA31 | CA3 | C3 | O3 | 40.2° | 120.0° |
HA31 | CA3 | C3 | OXT | 127.3° | 60.0° |
HA32 | CA3 | C3 | O3 | 79.7° | 120.0° |
HA32 | CA3 | C3 | OXT | 112.7° | 60.0° |
O3 | C3 | OXT | HXT | 0.0° | 0.1° |
N1 | CA1 | CB1 | HA1 | 120.9° | 120.0° |
CA1 | N1 | H | H2 | 120.0° | 124.0° |
N1 | CA1 | CB1 | SG | 78.4° | 60.0° |
N1 | CA1 | CB1 | HB11 | 41.6° | 60.0° |
N1 | CA1 | CB1 | HB12 | 161.7° | 179.9° |
CB1 | CA1 | N1 | H | 170.7° | 60.0° |
CB1 | CA1 | N1 | H2 | 69.3° | 63.9° |
CA1 | CB1 | SG | HB11 | 120.0° | 120.0° |
CA1 | CB1 | SG | HB12 | 120.0° | 120.0° |
CA1 | CB1 | HB11 | HB12 | 120.0° | 120.0° |
CA1 | CB1 | SG | HSG | 121.4° | 180.0° |
HA1 | CA1 | N1 | H | 50.4° | 180.0° |
HA1 | CA1 | N1 | H2 | 170.4° | 56.0° |
HA1 | CA1 | CB1 | SG | 42.5° | 60.0° |
HA1 | CA1 | CB1 | HB11 | 162.5° | 180.0° |
HA1 | CA1 | CB1 | HB12 | 77.4° | 60.0° |
SG | CB1 | HB11 | HB12 | 119.9° | 120.0° |
HB11 | CB1 | SG | HSG | 1.4° | 60.0° |
HB12 | CB1 | SG | HSG | 118.7° | 60.0° |
CG | CB2 | HB21 | HB22 | 113.2° | 119.9° |
CB2 | CG | CD1 | CD2 | 178.6° | 179.7° |
CB2 | CG | CD1 | CE1 | 178.2° | 180.0° |
CB2 | CG | CD1 | HD1 | 1.8° | 0.1° |
CB2 | CG | CD2 | CE2 | 179.0° | 180.0° |
CB2 | CG | CD2 | HD2 | 1.0° | 0.0° |
HB21 | CB2 | CG | CD1 | 121.8° | 30.0° |
HB21 | CB2 | CG | CD2 | 59.6° | 149.7° |
HB22 | CB2 | CG | CD1 | 109.3° | 150.0° |
HB22 | CB2 | CG | CD2 | 69.2° | 29.8° |
CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
CD1 | CG | CD2 | CE2 | 0.3° | 0.3° |
CD1 | CG | CD2 | HD2 | 179.7° | 179.8° |
CG | CD1 | CE1 | CZ | 0.7° | 0.0° |
CG | CD1 | CE1 | HE1 | 179.3° | 180.0° |
CD2 | CG | CD1 | CE1 | 0.4° | 0.3° |
CD2 | CG | CD1 | HD1 | 179.7° | 179.7° |
CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
CG | CD2 | CE2 | CZ | 0.7° | 0.0° |
CG | CD2 | CE2 | HE2 | 179.3° | 180.0° |
CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
CD1 | CE1 | CZ | CE2 | 0.4° | 0.3° |
CD1 | CE1 | CZ | OH | 179.3° | 180.0° |
HD1 | CD1 | CE1 | CZ | 179.3° | 180.0° |
HD1 | CD1 | CE1 | HE1 | 0.7° | 0.1° |
CD2 | CE2 | CZ | CE1 | 0.3° | 0.2° |
CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
CD2 | CE2 | CZ | OH | 178.7° | 180.0° |
HD2 | CD2 | CE2 | CZ | 179.3° | 180.0° |
HD2 | CD2 | CE2 | HE2 | 0.7° | 0.1° |
CE1 | CZ | CE2 | OH | 179.0° | 179.8° |
CE1 | CZ | CE2 | HE2 | 179.7° | 179.7° |
CE1 | CZ | OH | HO | 58.3° | 90.0° |
HE1 | CE1 | CZ | CE2 | 179.6° | 179.8° |
HE1 | CE1 | CZ | OH | 0.7° | 0.0° |
CE2 | CZ | OH | HO | 122.8° | 89.8° |
HE2 | CE2 | CZ | OH | 1.3° | 0.1° |