QMB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
SE | CD | sing | 1.81Å | 1.82Å | |
CA | N | sing | 1.47Å | 1.45Å | |
CA | C | sing | 1.51Å | 1.52Å | |
CA | CB | sing | 1.53Å | 1.53Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | OXT | sing | 1.34Å | 1.23Å | |
CD | CG | sing | 1.53Å | 1.52Å | |
CB | CG | sing | 1.53Å | 1.53Å | |
N | H | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
CB | HB1 | sing | 1.09Å | 1.10Å | |
CB | HB2 | sing | 1.09Å | 1.10Å | |
CG | H7 | sing | 1.09Å | 1.10Å | |
CG | H8 | sing | 1.09Å | 1.10Å | |
CD | H9 | sing | 1.09Å | 1.10Å | |
CD | H10 | sing | 1.09Å | 1.10Å | |
SE | H11 | sing | 1.34Å | 1.30Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
SE | CD | CG | 108.9° | 109.4° |
SE | CD | H9 | 109.6° | 109.5° |
SE | CD | H10 | 109.6° | 109.5° |
CD | SE | H11 | 102.0° | 102.9° |
N | CA | C | 111.0° | 109.5° |
N | CA | CB | 110.9° | 109.4° |
CA | N | H | 109.5° | 110.9° |
CA | N | H2 | 109.4° | 111.0° |
N | CA | HA | 109.5° | 109.5° |
C | CA | CB | 108.3° | 109.4° |
CA | C | O | 120.3° | 120.0° |
CA | C | OXT | 121.2° | 120.0° |
C | CA | HA | 108.6° | 109.5° |
CA | CB | CG | 113.6° | 109.4° |
CB | CA | HA | 108.5° | 109.5° |
CA | CB | HB1 | 108.4° | 109.5° |
CA | CB | HB2 | 108.4° | 109.5° |
O | C | OXT | 118.5° | 120.0° |
C | OXT | HXT | 109.5° | 117.0° |
CD | CG | CB | 111.8° | 109.4° |
CD | CG | H7 | 108.9° | 109.4° |
CD | CG | H8 | 108.9° | 109.5° |
CG | CD | H9 | 109.6° | 109.4° |
CG | CD | H10 | 109.6° | 109.5° |
CG | CB | HB1 | 108.4° | 109.5° |
CG | CB | HB2 | 108.4° | 109.4° |
CB | CG | H7 | 108.9° | 109.5° |
CB | CG | H8 | 108.9° | 109.4° |
H | N | H2 | 109.5° | 111.0° |
HB1 | CB | HB2 | 109.5° | 109.5° |
H7 | CG | H8 | 109.4° | 109.5° |
H9 | CD | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
SE | CD | CG | H9 | 119.9° | 119.9° |
SE | CD | CG | H10 | 119.9° | 120.0° |
SE | CD | CG | CB | 63.0° | 180.0° |
SE | CD | CG | H7 | 176.7° | 60.1° |
SE | CD | CG | H8 | 57.4° | 60.0° |
SE | CD | H9 | H10 | 120.3° | 120.1° |
N | CA | C | CB | 121.9° | 119.9° |
N | CA | C | HA | 120.4° | 120.1° |
N | CA | CB | HA | 120.3° | 120.1° |
N | CA | C | O | 175.6° | 19.9° |
N | CA | C | OXT | 4.4° | 160.0° |
N | CA | CB | CG | 30.0° | 65.0° |
CA | N | H | H2 | 120.0° | 123.9° |
N | CA | CB | HB1 | 90.6° | 55.0° |
N | CA | CB | HB2 | 150.6° | 175.0° |
C | CA | CB | HA | 117.7° | 120.0° |
CA | C | O | OXT | 180.0° | 179.9° |
C | CA | CB | CG | 152.0° | 175.0° |
C | CA | N | H | 180.0° | 64.0° |
C | CA | N | H2 | 60.0° | 59.9° |
C | CA | CB | HB1 | 31.4° | 65.0° |
C | CA | CB | HB2 | 87.4° | 55.0° |
CA | C | OXT | HXT | 180.0° | 180.0° |
CB | CA | C | O | 62.4° | 100.0° |
CB | CA | C | OXT | 117.5° | 80.1° |
CA | CB | CG | CD | 99.0° | 180.0° |
CA | CB | CG | HB1 | 120.6° | 120.0° |
CA | CB | CG | HB2 | 120.6° | 120.0° |
CB | CA | N | H | 59.6° | 176.1° |
CB | CA | N | H2 | 179.6° | 60.0° |
CA | CB | HB1 | HB2 | 118.1° | 120.0° |
CA | CB | CG | H7 | 140.7° | 60.0° |
CA | CB | CG | H8 | 21.4° | 60.0° |
O | C | CA | HA | 55.2° | 140.0° |
O | C | OXT | HXT | 0.0° | 0.1° |
OXT | C | CA | HA | 124.8° | 39.9° |
CD | CG | CB | H7 | 120.4° | 120.0° |
CD | CG | CB | H8 | 120.4° | 120.0° |
CD | CG | CB | HB1 | 140.5° | 60.0° |
CD | CG | CB | HB2 | 21.7° | 60.0° |
CD | CG | H7 | H8 | 118.9° | 120.1° |
CG | CD | H9 | H10 | 120.3° | 120.0° |
CG | CD | SE | H11 | 180.0° | 180.0° |
CG | CB | CA | HA | 90.3° | 55.0° |
CG | CB | HB1 | HB2 | 118.1° | 120.0° |
CB | CG | H7 | H8 | 118.9° | 120.0° |
CB | CG | CD | H9 | 56.9° | 60.0° |
CB | CG | CD | H10 | 177.2° | 60.0° |
H | N | CA | HA | 60.1° | 56.1° |
H2 | N | CA | HA | 59.9° | 180.0° |
HA | CA | CB | HB1 | 149.1° | 175.0° |
HA | CA | CB | HB2 | 30.3° | 64.9° |
HB1 | CB | CG | H7 | 20.1° | 180.0° |
HB1 | CB | CG | H8 | 99.2° | 60.0° |
HB2 | CB | CG | H7 | 98.7° | 60.0° |
HB2 | CB | CG | H8 | 142.0° | 180.0° |
H7 | CG | CD | H9 | 63.4° | 180.0° |
H7 | CG | CD | H10 | 56.8° | 60.0° |
H8 | CG | CD | H9 | 177.3° | 59.9° |
H8 | CG | CD | H10 | 62.5° | 180.0° |
H9 | CD | SE | H11 | 60.1° | 60.0° |
H10 | CD | SE | H11 | 60.1° | 60.0° |