CSH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.48Å | 1.32Å | |
C1 | N3 | sing | 1.47Å | 1.38Å | |
C1 | CA1 | sing | 1.53Å | 1.52Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
N2 | CA2 | sing | 1.48Å | 1.40Å | |
N2 | HN2 | sing | 1.01Å | 1.00Å | |
CA2 | C2 | sing | 1.51Å | 1.48Å | |
CA2 | CB2 | sing | 1.53Å | 1.34Å | |
CA2 | HA2 | sing | 1.09Å | 1.10Å | |
C2 | O2 | doub | 1.21Å | 1.23Å | |
C2 | N3 | sing | 1.35Å | 1.33Å | |
N3 | CA3 | sing | 1.46Å | 1.47Å | |
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 | 1.32Å | |
OXT | HXT | sing | 0.97Å | 0.95Å | |
CA1 | N1 | sing | 1.47Å | 1.44Å | |
CA1 | CB1 | sing | 1.53Å | 1.54Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
N1 | H | sing | 1.01Å | 1.00Å | |
N1 | H2 | sing | 1.01Å | 1.00Å | |
CB1 | OG2 | sing | 1.43Å | 1.42Å | |
CB1 | HB11 | sing | 1.09Å | 1.10Å | |
CB1 | HB12 | sing | 1.09Å | 1.10Å | |
OG2 | HOG | sing | 0.97Å | 0.95Å | |
CB2 | CG | sing | 1.51Å | 1.46Å | |
CB2 | HB21 | sing | 1.09Å | 1.10Å | |
CB2 | HB22 | sing | 1.09Å | 1.10Å | |
CG | ND1 | sing | 1.34Å | 1.38Å | Aromatic |
CG | CD2 | doub | 1.35Å | 1.36Å | Aromatic |
ND1 | CE1 | doub | 1.31Å | 1.32Å | Aromatic |
CD2 | NE2 | sing | 1.37Å | 1.37Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CE1 | NE2 | sing | 1.35Å | 1.32Å | Aromatic |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
NE2 | HE2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | N3 | 114.0° | 106.2° |
N2 | C1 | CA1 | 121.0° | 110.1° |
N2 | C1 | H1 | 143.9° | 110.1° |
C1 | N2 | CA2 | 103.7° | 103.2° |
C1 | N2 | HN2 | 111.5° | 111.0° |
N3 | C1 | CA1 | 125.0° | 110.1° |
N3 | C1 | H1 | 101.3° | 110.1° |
C1 | N3 | C2 | 108.9° | 109.6° |
C1 | N3 | CA3 | 125.9° | 125.2° |
CA1 | C1 | H1 | 25.1° | 110.2° |
C1 | CA1 | N1 | 110.9° | 109.5° |
C1 | CA1 | CB1 | 109.4° | 109.4° |
C1 | CA1 | HA1 | 108.5° | 109.5° |
CA2 | N2 | HN2 | 111.5° | 111.0° |
N2 | CA2 | C2 | 109.5° | 104.8° |
N2 | CA2 | CB2 | 128.2° | 110.4° |
N2 | CA2 | HA2 | 106.1° | 110.4° |
C2 | CA2 | CB2 | 122.2° | 110.3° |
C2 | CA2 | HA2 | 140.4° | 110.3° |
CA2 | C2 | O2 | 132.2° | 125.7° |
CA2 | C2 | N3 | 103.9° | 108.5° |
CB2 | CA2 | HA2 | 29.0° | 110.5° |
CA2 | CB2 | CG | 129.1° | 109.4° |
CA2 | CB2 | HB21 | 103.4° | 109.5° |
CA2 | CB2 | HB22 | 98.8° | 109.5° |
O2 | C2 | N3 | 123.5° | 125.7° |
C2 | N3 | CA3 | 124.3° | 125.2° |
N3 | CA3 | C3 | 113.1° | 109.5° |
N3 | CA3 | HA31 | 108.3° | 109.5° |
N3 | CA3 | HA32 | 107.5° | 109.4° |
C3 | CA3 | HA31 | 108.3° | 109.5° |
C3 | CA3 | HA32 | 107.5° | 109.5° |
CA3 | C3 | O3 | 121.6° | 120.0° |
CA3 | C3 | OXT | 116.3° | 120.0° |
HA31 | CA3 | HA32 | 112.4° | 109.5° |
O3 | C3 | OXT | 121.1° | 120.0° |
C3 | OXT | HXT | 109.5° | 116.9° |
N1 | CA1 | CB1 | 109.2° | 109.5° |
N1 | CA1 | HA1 | 108.7° | 109.4° |
CA1 | N1 | H | 109.5° | 111.0° |
CA1 | N1 | H2 | 109.5° | 111.0° |
CB1 | CA1 | HA1 | 110.2° | 109.5° |
CA1 | CB1 | OG2 | 110.3° | 109.5° |
CA1 | CB1 | HB11 | 109.2° | 109.5° |
CA1 | CB1 | HB12 | 109.0° | 109.5° |
H | N1 | H2 | 109.5° | 110.9° |
OG2 | CB1 | HB11 | 109.2° | 109.4° |
OG2 | CB1 | HB12 | 109.0° | 109.5° |
CB1 | OG2 | HOG | 109.5° | 114.0° |
HB11 | CB1 | HB12 | 110.1° | 109.5° |
CG | CB2 | HB21 | 103.4° | 109.5° |
CG | CB2 | HB22 | 98.8° | 109.4° |
CB2 | CG | ND1 | 124.4° | 126.0° |
CB2 | CG | CD2 | 129.6° | 126.0° |
HB21 | CB2 | HB22 | 126.5° | 109.5° |
ND1 | CG | CD2 | 106.0° | 108.0° |
CG | ND1 | CE1 | 109.6° | 109.2° |
CG | CD2 | NE2 | 107.1° | 106.8° |
CG | CD2 | HD2 | 126.4° | 126.6° |
ND1 | CE1 | NE2 | 108.3° | 108.7° |
ND1 | CE1 | HE1 | 125.8° | 125.6° |
NE2 | CD2 | HD2 | 126.4° | 126.6° |
CD2 | NE2 | CE1 | 109.0° | 107.2° |
CD2 | NE2 | HE2 | 125.5° | 126.4° |
NE2 | CE1 | HE1 | 125.8° | 125.7° |
CE1 | NE2 | HE2 | 125.5° | 126.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | N3 | CA1 | 179.1° | 119.2° |
N2 | C1 | N3 | H1 | 172.1° | 119.1° |
N2 | C1 | CA1 | H1 | 160.1° | 121.6° |
C1 | N2 | CA2 | HN2 | 120.0° | 119.0° |
C1 | N2 | CA2 | C2 | 0.1° | 26.3° |
C1 | N2 | CA2 | CB2 | 176.4° | 145.1° |
C1 | N2 | CA2 | HA2 | 162.2° | 92.4° |
N2 | C1 | N3 | C2 | 0.5° | 17.6° |
N2 | C1 | N3 | CA3 | 168.6° | 162.4° |
N2 | C1 | CA1 | N1 | 98.2° | 53.5° |
N2 | C1 | CA1 | CB1 | 22.2° | 66.4° |
N2 | C1 | CA1 | HA1 | 142.5° | 173.5° |
N3 | C1 | CA1 | H1 | 20.9° | 121.6° |
N3 | C1 | N2 | CA2 | 0.4° | 27.0° |
N3 | C1 | N2 | HN2 | 120.4° | 146.0° |
C1 | N3 | C2 | CA2 | 0.4° | 0.5° |
C1 | N3 | C2 | O2 | 174.5° | 179.5° |
C1 | N3 | C2 | CA3 | 169.4° | 180.0° |
C1 | N3 | CA3 | C3 | 101.3° | 90.0° |
C1 | N3 | CA3 | HA31 | 138.7° | 150.0° |
C1 | N3 | CA3 | HA32 | 17.1° | 30.0° |
N3 | C1 | CA1 | N1 | 80.8° | 63.2° |
N3 | C1 | CA1 | CB1 | 158.8° | 176.8° |
N3 | C1 | CA1 | HA1 | 38.5° | 56.8° |
CA1 | C1 | N2 | CA2 | 179.5° | 146.2° |
CA1 | C1 | N2 | HN2 | 60.5° | 94.8° |
CA1 | C1 | N3 | C2 | 179.6° | 136.8° |
CA1 | C1 | N3 | CA3 | 10.5° | 43.2° |
C1 | CA1 | N1 | CB1 | 120.6° | 120.0° |
C1 | CA1 | N1 | HA1 | 119.2° | 120.0° |
C1 | CA1 | CB1 | HA1 | 119.2° | 120.0° |
C1 | CA1 | N1 | H | 66.2° | 60.0° |
C1 | CA1 | N1 | H2 | 173.8° | 176.1° |
C1 | CA1 | CB1 | OG2 | 66.7° | 175.0° |
C1 | CA1 | CB1 | HB11 | 173.3° | 65.0° |
C1 | CA1 | CB1 | HB12 | 53.0° | 55.0° |
H1 | C1 | N2 | CA2 | 166.3° | 92.1° |
H1 | C1 | N2 | HN2 | 46.3° | 26.9° |
H1 | C1 | N3 | C2 | 171.5° | 101.5° |
H1 | C1 | N3 | CA3 | 19.3° | 78.5° |
H1 | C1 | CA1 | N1 | 101.7° | 175.2° |
H1 | C1 | CA1 | CB1 | 137.9° | 55.2° |
H1 | C1 | CA1 | HA1 | 17.6° | 64.8° |
N2 | CA2 | C2 | CB2 | 176.6° | 118.8° |
N2 | CA2 | C2 | HA2 | 152.7° | 118.8° |
N2 | CA2 | CB2 | HA2 | 46.3° | 122.4° |
N2 | CA2 | C2 | O2 | 173.5° | 163.3° |
N2 | CA2 | C2 | N3 | 0.2° | 16.7° |
N2 | CA2 | CB2 | CG | 1.7° | 65.0° |
N2 | CA2 | CB2 | HB21 | 121.7° | 55.0° |
N2 | CA2 | CB2 | HB22 | 107.2° | 175.0° |
HN2 | N2 | CA2 | C2 | 120.1° | 145.3° |
HN2 | N2 | CA2 | CB2 | 63.6° | 95.9° |
HN2 | N2 | CA2 | HA2 | 42.1° | 26.6° |
C2 | CA2 | CB2 | HA2 | 137.8° | 122.3° |
CA2 | C2 | O2 | N3 | 172.3° | 180.0° |
CA2 | C2 | N3 | CA3 | 169.0° | 179.5° |
C2 | CA2 | CB2 | CG | 174.1° | 179.6° |
C2 | CA2 | CB2 | HB21 | 54.1° | 60.4° |
C2 | CA2 | CB2 | HB22 | 76.9° | 59.7° |
CB2 | CA2 | C2 | O2 | 3.0° | 44.4° |
CB2 | CA2 | C2 | N3 | 176.4° | 135.6° |
CA2 | CB2 | CG | HB21 | 120.0° | 120.0° |
CA2 | CB2 | CG | HB22 | 109.0° | 120.0° |
CA2 | CB2 | HB21 | HB22 | 111.9° | 120.1° |
CA2 | CB2 | CG | ND1 | 0.0° | 55.0° |
CA2 | CB2 | CG | CD2 | 176.8° | 124.7° |
HA2 | CA2 | C2 | O2 | 33.7° | 77.9° |
HA2 | CA2 | C2 | N3 | 152.9° | 102.1° |
HA2 | CA2 | CB2 | CG | 48.1° | 57.4° |
HA2 | CA2 | CB2 | HB21 | 168.1° | 177.4° |
HA2 | CA2 | CB2 | HB22 | 60.9° | 62.5° |
O2 | C2 | N3 | CA3 | 5.1° | 0.5° |
C2 | N3 | CA3 | C3 | 91.1° | 90.0° |
C2 | N3 | CA3 | HA31 | 28.9° | 30.0° |
C2 | N3 | CA3 | HA32 | 150.5° | 150.0° |
N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
N3 | CA3 | C3 | HA32 | 118.4° | 120.0° |
N3 | CA3 | HA31 | HA32 | 118.5° | 119.9° |
N3 | CA3 | C3 | O3 | 153.5° | 0.0° |
N3 | CA3 | C3 | OXT | 15.5° | 180.0° |
C3 | CA3 | HA31 | HA32 | 118.5° | 120.0° |
CA3 | C3 | O3 | OXT | 168.5° | 180.0° |
CA3 | C3 | OXT | HXT | 169.2° | 180.0° |
HA31 | CA3 | C3 | O3 | 33.6° | 120.0° |
HA31 | CA3 | C3 | OXT | 135.5° | 60.0° |
HA32 | CA3 | C3 | O3 | 88.0° | 120.0° |
HA32 | CA3 | C3 | OXT | 102.9° | 60.0° |
O3 | C3 | OXT | HXT | 0.0° | 0.0° |
N1 | CA1 | CB1 | HA1 | 119.3° | 120.0° |
CA1 | N1 | H | H2 | 120.0° | 123.9° |
N1 | CA1 | CB1 | OG2 | 171.9° | 65.0° |
N1 | CA1 | CB1 | HB11 | 51.9° | 55.0° |
N1 | CA1 | CB1 | HB12 | 68.5° | 175.0° |
CB1 | CA1 | N1 | H | 54.4° | 59.9° |
CB1 | CA1 | N1 | H2 | 65.6° | 64.0° |
CA1 | CB1 | OG2 | HB11 | 120.0° | 120.0° |
CA1 | CB1 | OG2 | HB12 | 119.6° | 120.0° |
CA1 | CB1 | HB11 | HB12 | 119.7° | 120.0° |
CA1 | CB1 | OG2 | HOG | 54.0° | 180.0° |
HA1 | CA1 | N1 | H | 174.6° | 179.9° |
HA1 | CA1 | N1 | H2 | 54.6° | 56.0° |
HA1 | CA1 | CB1 | OG2 | 52.5° | 55.0° |
HA1 | CA1 | CB1 | HB11 | 67.4° | 175.0° |
HA1 | CA1 | CB1 | HB12 | 172.2° | 65.0° |
OG2 | CB1 | HB11 | HB12 | 119.7° | 120.0° |
HB11 | CB1 | OG2 | HOG | 66.0° | 60.0° |
HB12 | CB1 | OG2 | HOG | 173.6° | 60.0° |
CG | CB2 | HB21 | HB22 | 111.8° | 119.9° |
CB2 | CG | ND1 | CD2 | 177.4° | 179.7° |
CB2 | CG | ND1 | CE1 | 176.9° | 179.9° |
CB2 | CG | CD2 | NE2 | 176.9° | 180.0° |
CB2 | CG | CD2 | HD2 | 3.1° | 0.0° |
HB21 | CB2 | CG | ND1 | 120.0° | 175.0° |
HB21 | CB2 | CG | CD2 | 56.8° | 4.6° |
HB22 | CB2 | CG | ND1 | 109.0° | 65.0° |
HB22 | CB2 | CG | CD2 | 74.2° | 115.3° |
ND1 | CG | CD2 | NE2 | 0.4° | 0.3° |
ND1 | CG | CD2 | HD2 | 179.6° | 179.7° |
CG | ND1 | CE1 | NE2 | 0.5° | 0.1° |
CG | ND1 | CE1 | HE1 | 179.5° | 180.0° |
CD2 | CG | ND1 | CE1 | 0.6° | 0.2° |
CG | CD2 | NE2 | HD2 | 180.0° | 180.0° |
CG | CD2 | NE2 | CE1 | 0.1° | 0.2° |
CG | CD2 | NE2 | HE2 | 179.9° | 180.0° |
ND1 | CE1 | NE2 | CD2 | 0.3° | 0.0° |
ND1 | CE1 | NE2 | HE1 | 180.0° | 179.8° |
ND1 | CE1 | NE2 | HE2 | 179.7° | 179.8° |
CD2 | NE2 | CE1 | HE2 | 180.0° | 179.8° |
CD2 | NE2 | CE1 | HE1 | 179.7° | 179.8° |
HD2 | CD2 | NE2 | CE1 | 179.9° | 179.8° |
HD2 | CD2 | NE2 | HE2 | 0.1° | 0.0° |
HE1 | CE1 | NE2 | HE2 | 0.3° | 0.0° |