HRB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CP5 | CP4 | sing | 1.53Å | 1.53Å | |
CP5 | HP51 | sing | 1.09Å | 1.10Å | |
CP5 | HP52 | sing | 1.09Å | 1.10Å | |
CP5 | HP53 | sing | 1.09Å | 1.10Å | |
CP4 | CP3 | sing | 1.53Å | 1.53Å | |
CP4 | HP41 | sing | 1.09Å | 1.10Å | |
CP4 | HP42 | sing | 1.09Å | 1.10Å | |
CP3 | CP2 | sing | 1.53Å | 1.53Å | |
CP3 | HP31 | sing | 1.09Å | 1.10Å | |
CP3 | HP32 | sing | 1.09Å | 1.10Å | |
CP2 | CP1 | sing | 1.53Å | 1.53Å | |
CP2 | HP21 | sing | 1.09Å | 1.10Å | |
CP2 | HP22 | sing | 1.09Å | 1.10Å | |
CP1 | C5 | sing | 1.53Å | 1.53Å | |
CP1 | HP11 | sing | 1.09Å | 1.10Å | |
CP1 | HP12 | sing | 1.09Å | 1.10Å | |
C5 | O1 | sing | 1.44Å | 1.44Å | |
C5 | C4 | sing | 1.55Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O1 | C2 | sing | 1.44Å | 1.44Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.54Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | C4 | sing | 1.55Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | NE2 | sing | 1.46Å | 1.48Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
NE2 | CD2 | sing | 1.37Å | 1.33Å | Aromatic |
NE2 | CE1 | sing | 1.35Å | 1.33Å | Aromatic |
CD2 | CG | doub | 1.35Å | 1.33Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CE1 | ND1 | doub | 1.31Å | 1.33Å | Aromatic |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
ND1 | CG | sing | 1.34Å | 1.33Å | Aromatic |
CG | CB | sing | 1.51Å | 1.53Å | |
CB | CA | sing | 1.53Å | 1.53Å | |
CB | HB1 | sing | 1.09Å | 1.10Å | |
CB | HB2 | sing | 1.09Å | 1.10Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CA | N | sing | 1.47Å | 1.47Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C | O | sing | 1.34Å | 1.25Å | |
C | OXT | doub | 1.21Å | 1.25Å | |
O | HO | sing | 0.97Å | 0.95Å | |
N | CA1 | sing | 1.35Å | 1.33Å | |
N | HN | sing | 0.97Å | 1.00Å | |
CA1 | CA2 | sing | 1.51Å | 1.53Å | |
CA1 | OA1 | doub | 1.21Å | 1.23Å | |
CA2 | HA21 | sing | 1.09Å | 1.10Å | |
CA2 | HA22 | sing | 1.09Å | 1.10Å | |
CA2 | HA23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CP4 | CP5 | HP51 | 109.4° | 109.4° |
CP4 | CP5 | HP52 | 109.5° | 109.5° |
CP4 | CP5 | HP53 | 109.5° | 109.5° |
CP5 | CP4 | CP3 | 110.4° | 109.4° |
CP5 | CP4 | HP41 | 108.9° | 109.5° |
CP5 | CP4 | HP42 | 109.2° | 109.5° |
HP51 | CP5 | HP52 | 109.5° | 109.5° |
HP51 | CP5 | HP53 | 109.5° | 109.5° |
HP52 | CP5 | HP53 | 109.5° | 109.5° |
CP3 | CP4 | HP41 | 108.9° | 109.5° |
CP3 | CP4 | HP42 | 109.1° | 109.5° |
CP4 | CP3 | CP2 | 111.0° | 109.5° |
CP4 | CP3 | HP31 | 108.6° | 109.4° |
CP4 | CP3 | HP32 | 108.9° | 109.4° |
HP41 | CP4 | HP42 | 110.2° | 109.5° |
CP2 | CP3 | HP31 | 108.6° | 109.5° |
CP2 | CP3 | HP32 | 109.0° | 109.5° |
CP3 | CP2 | CP1 | 110.5° | 109.5° |
CP3 | CP2 | HP21 | 108.9° | 109.5° |
CP3 | CP2 | HP22 | 109.1° | 109.5° |
HP31 | CP3 | HP32 | 110.7° | 109.5° |
CP1 | CP2 | HP21 | 108.9° | 109.4° |
CP1 | CP2 | HP22 | 109.1° | 109.5° |
CP2 | CP1 | C5 | 111.2° | 109.5° |
CP2 | CP1 | HP11 | 108.5° | 109.5° |
CP2 | CP1 | HP12 | 108.9° | 109.5° |
HP21 | CP2 | HP22 | 110.3° | 109.5° |
C5 | CP1 | HP11 | 108.5° | 109.5° |
C5 | CP1 | HP12 | 108.9° | 109.4° |
CP1 | C5 | O1 | 111.8° | 110.6° |
CP1 | C5 | C4 | 107.9° | 110.6° |
CP1 | C5 | H5 | 107.9° | 110.5° |
HP11 | CP1 | HP12 | 110.8° | 109.5° |
O1 | C5 | C4 | 106.2° | 103.6° |
O1 | C5 | H5 | 109.7° | 110.6° |
C5 | O1 | C2 | 107.5° | 107.0° |
C4 | C5 | H5 | 113.4° | 110.6° |
C5 | C4 | C3 | 101.4° | 102.0° |
C5 | C4 | NE2 | 112.9° | 111.1° |
C5 | C4 | H4 | 113.5° | 110.7° |
O1 | C2 | O2 | 110.6° | 109.9° |
O1 | C2 | C3 | 102.8° | 107.3° |
O1 | C2 | H2 | 113.6° | 109.9° |
O2 | C2 | C3 | 110.9° | 110.0° |
O2 | C2 | H2 | 105.8° | 109.9° |
C2 | O2 | HO2 | 109.5° | 106.8° |
C3 | C2 | H2 | 113.3° | 109.8° |
C2 | C3 | C4 | 98.0° | 104.2° |
C2 | C3 | H31 | 115.8° | 110.5° |
C2 | C3 | H32 | 113.5° | 110.5° |
C4 | C3 | H31 | 115.8° | 110.3° |
C4 | C3 | H32 | 113.5° | 110.6° |
C3 | C4 | NE2 | 112.2° | 111.0° |
C3 | C4 | H4 | 114.2° | 110.9° |
H31 | C3 | H32 | 101.0° | 110.5° |
NE2 | C4 | H4 | 103.1° | 110.8° |
C4 | NE2 | CD2 | 126.8° | 126.4° |
C4 | NE2 | CE1 | 123.3° | 126.4° |
CD2 | NE2 | CE1 | 109.7° | 107.2° |
NE2 | CD2 | CG | 107.0° | 106.8° |
NE2 | CD2 | HD2 | 126.5° | 126.6° |
NE2 | CE1 | ND1 | 106.4° | 108.7° |
NE2 | CE1 | HE1 | 126.8° | 125.6° |
CG | CD2 | HD2 | 126.5° | 126.6° |
CD2 | CG | ND1 | 108.1° | 108.0° |
CD2 | CG | CB | 126.5° | 126.0° |
ND1 | CE1 | HE1 | 126.8° | 125.7° |
CE1 | ND1 | CG | 108.8° | 109.3° |
ND1 | CG | CB | 125.3° | 126.0° |
CG | CB | CA | 111.2° | 109.5° |
CG | CB | HB1 | 108.5° | 109.5° |
CG | CB | HB2 | 108.9° | 109.5° |
CA | CB | HB1 | 108.5° | 109.5° |
CA | CB | HB2 | 108.9° | 109.5° |
CB | CA | C | 110.1° | 109.5° |
CB | CA | N | 110.4° | 109.5° |
CB | CA | HA | 108.6° | 109.5° |
HB1 | CB | HB2 | 110.8° | 109.4° |
C | CA | N | 110.2° | 109.4° |
C | CA | HA | 108.9° | 109.4° |
CA | C | O | 116.8° | 120.0° |
CA | C | OXT | 117.3° | 120.0° |
N | CA | HA | 108.5° | 109.4° |
CA | N | CA1 | 122.3° | 120.0° |
CA | N | HN | 118.8° | 119.9° |
O | C | OXT | 125.9° | 120.0° |
C | O | HO | 109.5° | 120.0° |
CA1 | N | HN | 118.9° | 120.0° |
N | CA1 | CA2 | 114.9° | 120.0° |
N | CA1 | OA1 | 124.3° | 120.0° |
CA2 | CA1 | OA1 | 120.8° | 120.0° |
CA1 | CA2 | HA21 | 109.5° | 109.4° |
CA1 | CA2 | HA22 | 109.4° | 109.5° |
CA1 | CA2 | HA23 | 109.5° | 109.5° |
HA21 | CA2 | HA22 | 109.5° | 109.5° |
HA21 | CA2 | HA23 | 109.4° | 109.5° |
HA22 | CA2 | HA23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CP4 | CP5 | HP51 | HP52 | 120.0° | 120.0° |
CP4 | CP5 | HP51 | HP53 | 120.0° | 120.0° |
CP4 | CP5 | HP52 | HP53 | 120.0° | 120.0° |
CP5 | CP4 | CP3 | HP41 | 119.6° | 120.0° |
CP5 | CP4 | CP3 | HP42 | 120.0° | 120.0° |
CP5 | CP4 | HP41 | HP42 | 119.8° | 120.0° |
CP5 | CP4 | CP3 | CP2 | 175.8° | 180.0° |
CP5 | CP4 | CP3 | HP31 | 56.4° | 60.0° |
CP5 | CP4 | CP3 | HP32 | 64.2° | 60.0° |
HP51 | CP5 | HP52 | HP53 | 120.0° | 120.0° |
HP51 | CP5 | CP4 | CP3 | 141.8° | 180.0° |
HP51 | CP5 | CP4 | HP41 | 22.2° | 60.0° |
HP51 | CP5 | CP4 | HP42 | 98.2° | 60.0° |
HP52 | CP5 | CP4 | CP3 | 21.8° | 60.0° |
HP52 | CP5 | CP4 | HP41 | 97.8° | 60.0° |
HP52 | CP5 | CP4 | HP42 | 141.8° | 180.0° |
HP53 | CP5 | CP4 | CP3 | 98.2° | 60.0° |
HP53 | CP5 | CP4 | HP41 | 142.2° | 180.0° |
HP53 | CP5 | CP4 | HP42 | 21.8° | 60.0° |
CP3 | CP4 | HP41 | HP42 | 119.7° | 120.0° |
CP4 | CP3 | CP2 | HP31 | 119.4° | 120.0° |
CP4 | CP3 | CP2 | HP32 | 120.0° | 120.0° |
CP4 | CP3 | HP31 | HP32 | 119.6° | 119.9° |
CP4 | CP3 | CP2 | CP1 | 178.8° | NaN° |
CP4 | CP3 | CP2 | HP21 | 61.6° | 60.0° |
CP4 | CP3 | CP2 | HP22 | 58.8° | 60.0° |
HP41 | CP4 | CP3 | CP2 | 64.6° | 60.0° |
HP41 | CP4 | CP3 | HP31 | 176.0° | 180.0° |
HP41 | CP4 | CP3 | HP32 | 55.4° | 60.0° |
HP42 | CP4 | CP3 | CP2 | 55.8° | 60.0° |
HP42 | CP4 | CP3 | HP31 | 63.6° | 60.0° |
HP42 | CP4 | CP3 | HP32 | 175.8° | 180.0° |
CP2 | CP3 | HP31 | HP32 | 119.6° | 120.1° |
CP3 | CP2 | CP1 | HP21 | 119.6° | 120.0° |
CP3 | CP2 | CP1 | HP22 | 120.0° | 120.0° |
CP3 | CP2 | HP21 | HP22 | 119.7° | 120.0° |
CP3 | CP2 | CP1 | C5 | 179.3° | 180.0° |
CP3 | CP2 | CP1 | HP11 | 60.0° | 60.0° |
CP3 | CP2 | CP1 | HP12 | 60.7° | 60.0° |
HP31 | CP3 | CP2 | CP1 | 59.4° | 60.0° |
HP31 | CP3 | CP2 | HP21 | 179.0° | 180.0° |
HP31 | CP3 | CP2 | HP22 | 60.5° | 59.9° |
HP32 | CP3 | CP2 | CP1 | 61.2° | 60.0° |
HP32 | CP3 | CP2 | HP21 | 58.4° | 59.9° |
HP32 | CP3 | CP2 | HP22 | 178.8° | 180.0° |
CP1 | CP2 | HP21 | HP22 | 119.7° | 120.0° |
CP2 | CP1 | C5 | HP11 | 119.2° | 120.1° |
CP2 | CP1 | C5 | HP12 | 120.0° | 120.0° |
CP2 | CP1 | HP11 | HP12 | 119.5° | 120.0° |
CP2 | CP1 | C5 | O1 | 63.1° | 68.6° |
CP2 | CP1 | C5 | C4 | 179.5° | 177.2° |
CP2 | CP1 | C5 | H5 | 57.6° | 54.3° |
HP21 | CP2 | CP1 | C5 | 61.2° | 60.0° |
HP21 | CP2 | CP1 | HP11 | 179.6° | 180.0° |
HP21 | CP2 | CP1 | HP12 | 58.9° | 60.0° |
HP22 | CP2 | CP1 | C5 | 59.3° | 60.0° |
HP22 | CP2 | CP1 | HP11 | 60.0° | 60.0° |
HP22 | CP2 | CP1 | HP12 | 179.3° | 180.0° |
C5 | CP1 | HP11 | HP12 | 119.5° | 119.9° |
CP1 | C5 | O1 | C4 | 117.5° | 118.6° |
CP1 | C5 | O1 | H5 | 119.7° | 122.8° |
CP1 | C5 | C4 | H5 | 119.5° | 122.8° |
CP1 | C5 | O1 | C2 | 112.1° | 158.6° |
CP1 | C5 | C4 | C3 | 145.0° | 155.4° |
CP1 | C5 | C4 | NE2 | 94.8° | 86.3° |
CP1 | C5 | C4 | H4 | 22.0° | 37.3° |
HP11 | CP1 | C5 | O1 | 177.6° | 51.5° |
HP11 | CP1 | C5 | C4 | 61.2° | 62.8° |
HP11 | CP1 | C5 | H5 | 61.7° | 174.3° |
HP12 | CP1 | C5 | O1 | 56.9° | 171.4° |
HP12 | CP1 | C5 | C4 | 59.5° | 57.2° |
HP12 | CP1 | C5 | H5 | 177.6° | 65.7° |
O1 | C5 | C4 | H5 | 120.5° | 118.6° |
C5 | O1 | C2 | O2 | 84.7° | 146.1° |
C5 | O1 | C2 | C3 | 33.7° | 26.5° |
C5 | O1 | C2 | H2 | 156.5° | 92.9° |
O1 | C5 | C4 | C3 | 24.9° | 36.8° |
O1 | C5 | C4 | NE2 | 145.2° | 155.1° |
O1 | C5 | C4 | H4 | 98.0° | 81.3° |
C4 | C5 | O1 | C2 | 5.4° | 40.0° |
C5 | C4 | C3 | C2 | 43.2° | 20.7° |
C5 | C4 | C3 | NE2 | 120.7° | 118.4° |
C5 | C4 | C3 | H4 | 122.5° | 117.9° |
C5 | C4 | C3 | H31 | 167.0° | 98.0° |
C5 | C4 | C3 | H32 | 76.8° | 139.5° |
C5 | C4 | NE2 | H4 | 122.8° | 123.6° |
C5 | C4 | NE2 | CD2 | 51.2° | 126.1° |
C5 | C4 | NE2 | CE1 | 134.0° | 54.2° |
H5 | C5 | O1 | C2 | 128.3° | 78.6° |
H5 | C5 | C4 | C3 | 95.5° | 81.8° |
H5 | C5 | C4 | NE2 | 24.7° | 36.5° |
H5 | C5 | C4 | H4 | 141.5° | 160.1° |
O1 | C2 | O2 | C3 | 113.4° | 117.9° |
O1 | C2 | O2 | H2 | 123.4° | 121.1° |
O1 | C2 | C3 | H2 | 122.9° | 119.5° |
O1 | C2 | O2 | HO2 | 10.5° | 61.4° |
O1 | C2 | C3 | C4 | 47.7° | 2.2° |
O1 | C2 | C3 | H31 | 171.5° | 120.7° |
O1 | C2 | C3 | H32 | 72.3° | 116.6° |
O2 | C2 | C3 | H2 | 118.8° | 121.0° |
O2 | C2 | C3 | C4 | 70.5° | 121.7° |
O2 | C2 | C3 | H31 | 53.3° | 119.8° |
O2 | C2 | C3 | H32 | 169.5° | 2.9° |
C3 | C2 | O2 | HO2 | 102.9° | 179.4° |
C2 | C3 | C4 | H31 | 123.8° | 118.6° |
C2 | C3 | C4 | H32 | 120.0° | 118.8° |
C2 | C3 | H31 | H32 | 123.0° | 122.7° |
C2 | C3 | C4 | NE2 | 163.9° | 139.1° |
C2 | C3 | C4 | H4 | 79.3° | 97.3° |
H2 | C2 | O2 | HO2 | 133.9° | 59.6° |
H2 | C2 | C3 | C4 | 170.7° | 117.3° |
H2 | C2 | C3 | H31 | 65.5° | 1.2° |
H2 | C2 | C3 | H32 | 50.7° | 123.9° |
C4 | C3 | H31 | H32 | 123.1° | 122.6° |
C3 | C4 | NE2 | H4 | 123.3° | 123.7° |
C3 | C4 | NE2 | CD2 | 62.6° | 121.2° |
C3 | C4 | NE2 | CE1 | 112.1° | 58.5° |
H31 | C3 | C4 | NE2 | 72.3° | 20.5° |
H31 | C3 | C4 | H4 | 44.5° | 144.1° |
H32 | C3 | C4 | NE2 | 43.9° | 102.1° |
H32 | C3 | C4 | H4 | 160.7° | 21.5° |
C4 | NE2 | CD2 | CE1 | 175.3° | 179.7° |
C4 | NE2 | CD2 | CG | 174.6° | 179.9° |
C4 | NE2 | CD2 | HD2 | 5.4° | 0.2° |
C4 | NE2 | CE1 | ND1 | 175.2° | 180.0° |
C4 | NE2 | CE1 | HE1 | 4.8° | 0.0° |
H4 | C4 | NE2 | CD2 | 174.1° | 2.5° |
H4 | C4 | NE2 | CE1 | 11.2° | 177.8° |
NE2 | CD2 | CG | HD2 | 180.0° | 179.6° |
CD2 | NE2 | CE1 | ND1 | 0.3° | 0.3° |
CD2 | NE2 | CE1 | HE1 | 179.7° | 179.8° |
NE2 | CD2 | CG | ND1 | 0.8° | 0.4° |
NE2 | CD2 | CG | CB | 177.1° | 179.9° |
CE1 | NE2 | CD2 | CG | 0.7° | 0.4° |
CE1 | NE2 | CD2 | HD2 | 179.3° | 179.9° |
NE2 | CE1 | ND1 | HE1 | 180.0° | 180.0° |
NE2 | CE1 | ND1 | CG | 0.2° | 0.0° |
CD2 | CG | ND1 | CE1 | 0.6° | 0.3° |
CD2 | CG | ND1 | CB | 177.9° | 179.7° |
CD2 | CG | CB | CA | 128.8° | 125.3° |
CD2 | CG | CB | HB1 | 9.5° | 114.7° |
CD2 | CG | CB | HB2 | 111.2° | 5.3° |
HD2 | CD2 | CG | ND1 | 179.2° | 179.9° |
HD2 | CD2 | CG | CB | 3.0° | 0.3° |
CE1 | ND1 | CG | CB | 177.3° | 179.9° |
HE1 | CE1 | ND1 | CG | 179.8° | 180.0° |
ND1 | CG | CB | CA | 48.7° | 55.1° |
ND1 | CG | CB | HB1 | 168.0° | 65.0° |
ND1 | CG | CB | HB2 | 71.3° | 175.1° |
CG | CB | CA | HB1 | 119.3° | 120.1° |
CG | CB | CA | HB2 | 120.0° | 120.0° |
CG | CB | HB1 | HB2 | 119.5° | 120.0° |
CG | CB | CA | C | 169.6° | 175.0° |
CG | CB | CA | N | 68.5° | 65.0° |
CG | CB | CA | HA | 50.5° | 55.0° |
CA | CB | HB1 | HB2 | 119.5° | 119.9° |
CB | CA | C | N | 122.1° | 120.0° |
CB | CA | C | HA | 119.0° | 120.0° |
CB | CA | N | HA | 119.0° | 120.1° |
CB | CA | C | O | 93.2° | 60.0° |
CB | CA | C | OXT | 87.4° | 120.0° |
CB | CA | N | CA1 | 131.7° | 155.0° |
CB | CA | N | HN | 48.3° | 25.0° |
HB1 | CB | CA | C | 71.1° | 54.9° |
HB1 | CB | CA | N | 50.8° | 174.9° |
HB1 | CB | CA | HA | 169.8° | 65.0° |
HB2 | CB | CA | C | 49.6° | 65.0° |
HB2 | CB | CA | N | 171.5° | 55.0° |
HB2 | CB | CA | HA | 69.6° | 175.1° |
C | CA | N | HA | 119.1° | 119.9° |
CA | C | O | OXT | 179.3° | 180.0° |
CA | C | O | HO | 179.3° | 180.0° |
C | CA | N | CA1 | 106.4° | 85.0° |
C | CA | N | HN | 73.6° | 95.1° |
N | CA | C | O | 144.7° | 180.0° |
N | CA | C | OXT | 34.7° | 0.1° |
CA | N | CA1 | HN | 180.0° | 179.9° |
CA | N | CA1 | CA2 | 179.5° | 180.0° |
CA | N | CA1 | OA1 | 0.4° | 0.0° |
HA | CA | C | O | 25.8° | 60.0° |
HA | CA | C | OXT | 153.6° | 120.0° |
HA | CA | N | CA1 | 12.8° | 34.9° |
HA | CA | N | HN | 167.2° | 145.0° |
OXT | C | O | HO | 0.0° | 0.0° |
N | CA1 | CA2 | OA1 | 179.9° | 180.0° |
N | CA1 | CA2 | HA21 | 59.4° | 90.0° |
N | CA1 | CA2 | HA22 | 60.6° | 150.0° |
N | CA1 | CA2 | HA23 | 179.4° | 29.9° |
HN | N | CA1 | CA2 | 0.5° | 0.0° |
HN | N | CA1 | OA1 | 179.6° | 179.9° |
CA1 | CA2 | HA21 | HA22 | 120.0° | 120.0° |
CA1 | CA2 | HA21 | HA23 | 120.0° | 120.0° |
CA1 | CA2 | HA22 | HA23 | 120.0° | 120.0° |
OA1 | CA1 | CA2 | HA21 | 120.7° | 90.0° |
OA1 | CA1 | CA2 | HA22 | 119.3° | 30.0° |
OA1 | CA1 | CA2 | HA23 | 0.7° | 150.1° |
HA21 | CA2 | HA22 | HA23 | 120.0° | 120.0° |