KET
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | C2A | sing | 1.51Å | 1.51Å | |
C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.11Å | |
C2A | H2A2 | sing | 1.09Å | 1.11Å | |
C2A | H2A3 | sing | 1.09Å | 1.12Å | |
C3 | O3 | sing | 1.36Å | 1.35Å | |
C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.48Å | 1.44Å | |
C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
C4A | N | doub | 1.29Å | 1.28Å | |
C4A | H4A | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
C5 | C5A | sing | 1.51Å | 1.56Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5A | OP4 | sing | 1.43Å | 1.42Å | |
C5A | H5A1 | sing | 1.09Å | 1.12Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å | |
OP4 | P | sing | 1.61Å | 1.59Å | |
P | OP1 | doub | 1.61Å | 1.48Å | |
P | OP2 | sing | 1.61Å | 1.56Å | |
P | OP3 | sing | 1.48Å | 1.46Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
OP3 | HOP3 | sing | 4.48Å | 0.95Å | |
N | CA | sing | 1.46Å | 1.33Å | |
CA | CB | sing | 1.53Å | 1.54Å | |
CA | C | sing | 1.51Å | 1.56Å | |
CA | HA | sing | 1.09Å | 1.12Å | |
CB | CG | sing | 1.51Å | 1.50Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.12Å | |
CG | OD1 | doub | 1.34Å | 1.22Å | |
CG | OD2 | sing | 1.21Å | 1.31Å | |
OD2 | HD2 | sing | 3.11Å | 0.95Å | |
C | O | doub | 1.34Å | 1.22Å | |
C | OXT | sing | 1.21Å | 1.31Å | |
OXT | HXT | sing | 4.43Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 123.8° | 122.2° |
C2 | N1 | HN1 | 118.6° | 118.9° |
N1 | C2 | C2A | 118.7° | 119.6° |
N1 | C2 | C3 | 117.5° | 120.8° |
C6 | N1 | HN1 | 117.6° | 118.9° |
N1 | C6 | C5 | 119.4° | 121.0° |
N1 | C6 | H6 | 119.4° | 119.5° |
C2A | C2 | C3 | 123.7° | 119.6° |
C2 | C2A | H2A1 | 118.7° | 109.5° |
C2 | C2A | H2A2 | 108.8° | 109.5° |
C2 | C2A | H2A3 | 108.9° | 109.4° |
C2 | C3 | O3 | 115.8° | 120.6° |
C2 | C3 | C4 | 121.4° | 118.8° |
H2A1 | C2A | H2A2 | 108.9° | 109.5° |
H2A1 | C2A | H2A3 | 108.9° | 109.4° |
H2A2 | C2A | H2A3 | 101.2° | 109.5° |
O3 | C3 | C4 | 122.8° | 120.6° |
C3 | O3 | HO3 | 115.8° | 106.8° |
C3 | C4 | C4A | 120.0° | 121.0° |
C3 | C4 | C5 | 116.8° | 118.1° |
C4A | C4 | C5 | 123.2° | 120.9° |
C4 | C4A | N | 116.0° | 120.0° |
C4 | C4A | H4A | 127.4° | 120.0° |
C4 | C5 | C6 | 121.1° | 119.1° |
C4 | C5 | C5A | 120.5° | 120.5° |
N | C4A | H4A | 116.6° | 120.0° |
C4A | N | CA | 125.1° | 120.0° |
C6 | C5 | C5A | 117.9° | 120.5° |
C5 | C6 | H6 | 121.2° | 119.5° |
C5 | C5A | OP4 | 113.2° | 109.4° |
C5 | C5A | H5A1 | 110.9° | 109.4° |
C5 | C5A | H5A2 | 110.9° | 109.5° |
OP4 | C5A | H5A1 | 110.8° | 109.4° |
OP4 | C5A | H5A2 | 110.8° | 109.5° |
C5A | OP4 | P | 120.6° | 106.8° |
H5A1 | C5A | H5A2 | 99.4° | 109.5° |
OP4 | P | OP1 | 108.7° | 109.5° |
OP4 | P | OP2 | 107.3° | 109.5° |
OP4 | P | OP3 | 103.3° | 109.5° |
OP1 | P | OP2 | 109.0° | 109.5° |
OP1 | P | OP3 | 116.9° | 109.5° |
OP2 | P | OP3 | 111.1° | 109.4° |
P | OP2 | HOP2 | 107.3° | 106.7° |
P | OP3 | HOP3 | 103.3° | 77.1° |
N | CA | CB | 124.2° | 109.5° |
N | CA | C | 122.8° | 109.5° |
N | CA | HA | 18.1° | 109.5° |
CB | CA | C | 113.0° | 109.4° |
CB | CA | HA | 116.0° | 109.5° |
CA | CB | CG | 112.6° | 109.5° |
CA | CB | HB1 | 111.1° | 109.5° |
CA | CB | HB2 | 111.1° | 109.5° |
C | CA | HA | 128.3° | 109.5° |
CA | C | O | 121.8° | 120.0° |
CA | C | OXT | 115.3° | 120.0° |
CG | CB | HB1 | 111.1° | 109.5° |
CG | CB | HB2 | 111.1° | 109.4° |
CB | CG | OD1 | 122.6° | 120.0° |
CB | CG | OD2 | 113.5° | 120.0° |
HB1 | CB | HB2 | 99.3° | 109.5° |
OD1 | CG | OD2 | 123.9° | 120.0° |
CG | OD2 | HD2 | 113.5° | 128.6° |
O | C | OXT | 122.9° | 120.0° |
C | OXT | HXT | 115.4° | 75.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
N1 | C2 | C2A | C3 | 178.9° | 179.8° |
N1 | C2 | C2A | H2A1 | 180.0° | 89.9° |
N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.7° | 30.0° |
N1 | C2 | C3 | O3 | 178.8° | 180.0° |
N1 | C2 | C3 | C4 | 0.3° | 0.5° |
C2 | N1 | C6 | C5 | 1.9° | 0.1° |
C2 | N1 | C6 | H6 | 178.1° | 179.9° |
C6 | N1 | C2 | C2A | 179.2° | 180.0° |
C6 | N1 | C2 | C3 | 0.2° | 0.2° |
N1 | C6 | C5 | C4 | 3.2° | 0.0° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | C5A | 175.4° | 180.0° |
HN1 | N1 | C2 | C2A | 0.8° | 0.0° |
HN1 | N1 | C2 | C3 | 179.8° | 179.7° |
HN1 | N1 | C6 | C5 | 178.0° | 180.0° |
HN1 | N1 | C6 | H6 | 2.0° | 0.0° |
C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 125.2° | 119.9° |
C2 | C2A | H2A2 | H2A3 | 114.6° | 120.0° |
C2A | C2 | C3 | O3 | 0.1° | 0.2° |
C2A | C2 | C3 | C4 | 178.6° | 179.7° |
C3 | C2 | C2A | H2A1 | 1.1° | 90.3° |
C3 | C2 | C2A | H2A2 | 126.4° | 29.8° |
C3 | C2 | C2A | H2A3 | 124.2° | 149.8° |
C2 | C3 | O3 | C4 | 178.5° | 179.4° |
C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
C2 | C3 | C4 | C4A | 179.8° | 179.8° |
C2 | C3 | C4 | C5 | 0.9° | 0.5° |
H2A1 | C2A | H2A2 | H2A3 | 114.6° | 120.0° |
O3 | C3 | C4 | C4A | 1.3° | 0.3° |
O3 | C3 | C4 | C5 | 177.5° | 180.0° |
C4 | C3 | O3 | HO3 | 1.4° | 90.1° |
C3 | C4 | C4A | C5 | 178.8° | 179.7° |
C3 | C4 | C4A | N | 26.4° | 0.3° |
C3 | C4 | C4A | H4A | 153.6° | 179.7° |
C3 | C4 | C5 | C6 | 2.7° | 0.3° |
C3 | C4 | C5 | C5A | 174.7° | 179.7° |
C4 | C4A | N | H4A | 180.0° | 180.0° |
C4A | C4 | C5 | C6 | 178.5° | 180.0° |
C4A | C4 | C5 | C5A | 6.5° | 0.0° |
C4 | C4A | N | CA | 146.7° | 180.0° |
C5 | C4 | C4A | N | 154.8° | 180.0° |
C5 | C4 | C4A | H4A | 25.2° | 0.0° |
C4 | C5 | C6 | C5A | 172.3° | 180.0° |
C4 | C5 | C6 | H6 | 176.8° | 180.0° |
C4 | C5 | C5A | OP4 | 67.3° | 180.0° |
C4 | C5 | C5A | H5A1 | 167.4° | 60.0° |
C4 | C5 | C5A | H5A2 | 57.9° | 60.0° |
C4A | N | CA | CB | 0.1° | 120.1° |
C4A | N | CA | C | 177.8° | 120.0° |
C4A | N | CA | HA | 68.5° | 0.0° |
H4A | C4A | N | CA | 33.3° | 0.0° |
C6 | C5 | C5A | OP4 | 120.4° | 0.0° |
C6 | C5 | C5A | H5A1 | 4.9° | 119.9° |
C6 | C5 | C5A | H5A2 | 114.4° | 120.0° |
C5A | C5 | C6 | H6 | 4.6° | 0.0° |
C5 | C5A | OP4 | H5A1 | 125.3° | 119.9° |
C5 | C5A | OP4 | H5A2 | 125.3° | 120.0° |
C5 | C5A | H5A1 | H5A2 | 116.8° | 120.0° |
C5 | C5A | OP4 | P | 166.5° | 180.0° |
OP4 | C5A | H5A1 | H5A2 | 116.6° | 120.1° |
C5A | OP4 | P | OP1 | 124.5° | 175.0° |
C5A | OP4 | P | OP2 | 117.8° | 65.0° |
C5A | OP4 | P | OP3 | 0.3° | 55.0° |
H5A1 | C5A | OP4 | P | 41.2° | 60.1° |
H5A2 | C5A | OP4 | P | 68.2° | 60.0° |
OP4 | P | OP1 | OP2 | 116.6° | 120.0° |
OP4 | P | OP1 | OP3 | 116.4° | 120.0° |
OP4 | P | OP2 | OP3 | 112.2° | 120.0° |
OP4 | P | OP2 | HOP2 | 180.0° | 60.0° |
OP4 | P | OP3 | HOP3 | 180.0° | 37.8° |
OP1 | P | OP2 | OP3 | 130.2° | 120.0° |
OP1 | P | OP2 | HOP2 | 62.4° | 60.0° |
OP1 | P | OP3 | HOP3 | 60.7° | 157.9° |
OP2 | P | OP3 | HOP3 | 65.3° | 82.2° |
OP3 | P | OP2 | HOP2 | 67.8° | 180.0° |
N | CA | CB | C | 178.1° | 120.0° |
N | CA | CB | HA | 18.7° | 120.0° |
N | CA | C | HA | 21.2° | 120.1° |
N | CA | CB | CG | 97.3° | 65.0° |
N | CA | CB | HB1 | 137.5° | 55.0° |
N | CA | CB | HB2 | 28.0° | 175.0° |
N | CA | C | O | 33.8° | 180.0° |
N | CA | C | OXT | 148.0° | 0.1° |
CB | CA | C | HA | 160.7° | 120.0° |
CA | CB | CG | HB1 | 125.3° | 120.0° |
CA | CB | CG | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 116.9° | 120.0° |
CA | CB | CG | OD1 | 38.0° | 180.0° |
CA | CB | CG | OD2 | 143.5° | 0.0° |
CB | CA | C | O | 144.3° | 60.0° |
CB | CA | C | OXT | 34.0° | 120.0° |
C | CA | CB | CG | 80.8° | 175.0° |
C | CA | CB | HB1 | 44.5° | 65.0° |
C | CA | CB | HB2 | 153.9° | 55.0° |
CA | C | O | OXT | 178.1° | 179.9° |
CA | C | OXT | HXT | 180.0° | 20.0° |
HA | CA | CB | CG | 116.0° | 55.0° |
HA | CA | CB | HB1 | 118.7° | 175.0° |
HA | CA | CB | HB2 | 9.3° | 65.0° |
HA | CA | C | O | 55.1° | 60.0° |
HA | CA | C | OXT | 126.7° | 120.0° |
CG | CB | HB1 | HB2 | 117.0° | 120.0° |
CB | CG | OD1 | OD2 | 178.4° | 179.9° |
CB | CG | OD2 | HD2 | 180.0° | 33.1° |
HB1 | CB | CG | OD1 | 87.3° | 59.9° |
HB1 | CB | CG | OD2 | 91.2° | 120.0° |
HB2 | CB | CG | OD1 | 163.2° | 60.1° |
HB2 | CB | CG | OD2 | 18.3° | 120.0° |
OD1 | CG | OD2 | HD2 | 1.5° | 146.8° |
O | C | OXT | HXT | 1.8° | 160.0° |