VPV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C2 | doub | 1.21Å | 1.25Å | |
O12 | C9 | doub | 1.21Å | 1.23Å | |
C6 | O10 | sing | 1.43Å | 1.46Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | C5 | sing | 1.53Å | 1.45Å | |
C8 | C9 | sing | 1.51Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.43Å | |
C9 | O11 | sing | 1.34Å | 1.26Å | |
C2 | O4 | sing | 1.35Å | 1.26Å | |
C2 | C1 | sing | 1.48Å | 1.46Å | |
C5 | C1 | sing | 1.51Å | 1.46Å | |
C1 | NZ | doub | 1.28Å | 1.32Å | |
NZ | CE | sing | 1.46Å | 1.47Å | |
CE | CD | sing | 1.53Å | 1.51Å | |
CD | CG | sing | 1.53Å | 1.53Å | |
CG | CB | sing | 1.53Å | 1.51Å | |
CB | CA | sing | 1.53Å | 1.52Å | |
CA | C | sing | 1.51Å | 1.53Å | |
CA | N | sing | 1.47Å | 1.40Å | |
C | O | doub | 1.21Å | 1.24Å | |
C | OXT | sing | 1.34Å | 1.49Å | |
N | H | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
O11 | H4 | sing | 0.97Å | 0.95Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
O10 | H10 | sing | 0.97Å | 0.95Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H12 | sing | 1.09Å | 1.10Å | |
O4 | H13 | sing | 0.97Å | 0.95Å | |
CE | H14 | sing | 1.09Å | 1.10Å | |
CE | H15 | sing | 1.09Å | 1.10Å | |
CD | H16 | sing | 1.09Å | 1.10Å | |
CD | H17 | sing | 1.09Å | 1.10Å | |
CG | H18 | sing | 1.09Å | 1.10Å | |
CG | H19 | sing | 1.09Å | 1.10Å | |
CB | H20 | sing | 1.09Å | 1.10Å | |
CB | H21 | sing | 1.09Å | 1.10Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C2 | O4 | 124.2° | 120.0° |
O3 | C2 | C1 | 121.3° | 120.0° |
O12 | C9 | C8 | 119.8° | 119.9° |
O12 | C9 | O11 | 124.2° | 120.0° |
O10 | C6 | C7 | 106.2° | 109.5° |
O10 | C6 | C5 | 99.5° | 109.5° |
O10 | C6 | H9 | 108.3° | 109.5° |
C6 | O10 | H10 | 109.5° | 114.0° |
C7 | C6 | C5 | 125.5° | 109.4° |
C6 | C7 | C8 | 108.2° | 109.5° |
C6 | C7 | H7 | 109.8° | 109.5° |
C6 | C7 | H8 | 109.8° | 109.5° |
C7 | C6 | H9 | 107.7° | 109.5° |
C6 | C5 | C1 | 131.6° | 109.5° |
C5 | C6 | H9 | 108.5° | 109.5° |
C6 | C5 | H11 | 103.7° | 109.5° |
C6 | C5 | H12 | 103.7° | 109.5° |
C9 | C8 | C7 | 108.6° | 109.5° |
C8 | C9 | O11 | 115.2° | 120.1° |
C9 | C8 | H5 | 109.7° | 109.4° |
C9 | C8 | H6 | 109.7° | 109.5° |
C7 | C8 | H5 | 109.7° | 109.5° |
C7 | C8 | H6 | 109.7° | 109.5° |
C8 | C7 | H7 | 109.8° | 109.5° |
C8 | C7 | H8 | 109.8° | 109.5° |
C9 | O11 | H4 | 109.5° | 117.0° |
O4 | C2 | C1 | 114.3° | 120.0° |
C2 | O4 | H13 | 109.5° | 117.0° |
C2 | C1 | C5 | 128.0° | 120.0° |
C2 | C1 | NZ | 117.4° | 120.0° |
C5 | C1 | NZ | 114.4° | 120.0° |
C1 | C5 | H11 | 103.7° | 109.5° |
C1 | C5 | H12 | 103.7° | 109.5° |
C1 | NZ | CE | 126.7° | 120.0° |
NZ | CE | CD | 109.3° | 109.5° |
NZ | CE | H14 | 109.5° | 109.5° |
NZ | CE | H15 | 109.5° | 109.5° |
CE | CD | CG | 109.6° | 109.5° |
CD | CE | H14 | 109.5° | 109.5° |
CD | CE | H15 | 109.5° | 109.5° |
CE | CD | H16 | 109.4° | 109.4° |
CE | CD | H17 | 109.4° | 109.5° |
CD | CG | CB | 110.8° | 109.4° |
CG | CD | H16 | 109.5° | 109.5° |
CG | CD | H17 | 109.4° | 109.5° |
CD | CG | H18 | 109.1° | 109.5° |
CD | CG | H19 | 109.1° | 109.5° |
CG | CB | CA | 114.0° | 109.4° |
CB | CG | H18 | 109.1° | 109.5° |
CB | CG | H19 | 109.2° | 109.5° |
CG | CB | H20 | 108.3° | 109.5° |
CG | CB | H21 | 108.3° | 109.5° |
CB | CA | C | 110.6° | 109.4° |
CB | CA | N | 111.1° | 109.5° |
CA | CB | H20 | 108.3° | 109.5° |
CA | CB | H21 | 108.4° | 109.5° |
CB | CA | HA | 110.6° | 109.5° |
C | CA | N | 101.4° | 109.5° |
CA | C | O | 120.7° | 120.0° |
CA | C | OXT | 116.1° | 120.0° |
C | CA | HA | 110.5° | 109.5° |
CA | N | H | 109.5° | 111.0° |
CA | N | H2 | 109.5° | 111.1° |
N | CA | HA | 112.4° | 109.5° |
O | C | OXT | 123.3° | 120.0° |
C | OXT | HXT | 109.5° | 117.0° |
H | N | H2 | 109.5° | 111.0° |
H5 | C8 | H6 | 109.5° | 109.5° |
H7 | C7 | H8 | 109.5° | 109.5° |
H11 | C5 | H12 | 109.5° | 109.4° |
H14 | CE | H15 | 109.5° | 109.4° |
H16 | CD | H17 | 109.5° | 109.5° |
H18 | CG | H19 | 109.5° | 109.5° |
H20 | CB | H21 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C2 | O4 | C1 | 174.5° | 180.0° |
O3 | C2 | C1 | C5 | 0.7° | 0.0° |
O3 | C2 | C1 | NZ | 175.5° | 180.0° |
O3 | C2 | O4 | H13 | 0.0° | 0.1° |
O12 | C9 | C8 | O11 | 170.4° | 180.0° |
O12 | C9 | C8 | C7 | 98.4° | 0.0° |
O12 | C9 | O11 | H4 | 0.0° | 0.0° |
O12 | C9 | C8 | H5 | 141.8° | 120.0° |
O12 | C9 | C8 | H6 | 21.5° | 120.0° |
O10 | C6 | C7 | C5 | 114.7° | 120.0° |
O10 | C6 | C7 | H9 | 115.9° | 120.0° |
O10 | C6 | C5 | H9 | 113.1° | 120.0° |
O10 | C6 | C7 | C8 | 172.3° | 65.0° |
O10 | C6 | C5 | C1 | 158.2° | 65.0° |
O10 | C6 | C7 | H7 | 67.9° | 55.0° |
O10 | C6 | C7 | H8 | 52.5° | 175.0° |
O10 | C6 | C5 | H11 | 35.3° | 175.0° |
O10 | C6 | C5 | H12 | 79.0° | 55.0° |
C7 | C6 | C5 | H9 | 129.1° | 120.0° |
C6 | C7 | C8 | C9 | 178.1° | 180.0° |
C6 | C7 | C8 | H7 | 119.8° | 120.0° |
C6 | C7 | C8 | H8 | 119.8° | 120.0° |
C7 | C6 | C5 | C1 | 84.0° | 175.0° |
C6 | C7 | C8 | H5 | 62.1° | 60.0° |
C6 | C7 | C8 | H6 | 58.2° | 60.0° |
C6 | C7 | H7 | H8 | 120.6° | 120.0° |
C7 | C6 | O10 | H10 | 180.0° | 59.9° |
C7 | C6 | C5 | H11 | 153.1° | 55.0° |
C7 | C6 | C5 | H12 | 38.8° | 65.0° |
C5 | C6 | C7 | C8 | 73.0° | 175.0° |
C6 | C5 | C1 | C2 | 20.9° | 95.7° |
C6 | C5 | C1 | H11 | 122.8° | 120.0° |
C6 | C5 | C1 | H12 | 122.8° | 120.0° |
C6 | C5 | C1 | NZ | 164.1° | 84.2° |
C5 | C6 | C7 | H7 | 46.8° | 65.0° |
C5 | C6 | C7 | H8 | 167.2° | 55.0° |
C5 | C6 | O10 | H10 | 48.6° | 60.0° |
C6 | C5 | H11 | H12 | 110.1° | 120.0° |
C9 | C8 | C7 | H5 | 119.8° | 120.0° |
C9 | C8 | C7 | H6 | 119.9° | 120.0° |
C8 | C9 | O11 | H4 | 169.9° | 180.0° |
C9 | C8 | H5 | H6 | 120.4° | 120.0° |
C9 | C8 | C7 | H7 | 62.1° | 60.0° |
C9 | C8 | C7 | H8 | 58.3° | 60.0° |
C7 | C8 | C9 | O11 | 91.3° | 180.0° |
C7 | C8 | H5 | H6 | 120.4° | 120.0° |
C8 | C7 | H7 | H8 | 120.5° | 120.0° |
C8 | C7 | C6 | H9 | 56.5° | 55.0° |
O11 | C9 | C8 | H5 | 28.6° | 60.0° |
O11 | C9 | C8 | H6 | 148.9° | 60.0° |
O4 | C2 | C1 | C5 | 175.3° | 180.0° |
O4 | C2 | C1 | NZ | 9.8° | 0.0° |
C2 | C1 | C5 | NZ | 175.0° | 180.0° |
C2 | C1 | NZ | CE | 176.9° | 174.0° |
C2 | C1 | C5 | H11 | 101.9° | 144.2° |
C2 | C1 | C5 | H12 | 143.7° | 24.3° |
C1 | C2 | O4 | H13 | 174.5° | 180.0° |
C5 | C1 | NZ | CE | 7.6° | 6.0° |
C1 | C5 | C6 | H9 | 45.1° | 55.0° |
C1 | C5 | H11 | H12 | 110.2° | 120.0° |
C1 | NZ | CE | CD | 174.7° | 117.0° |
NZ | C1 | C5 | H11 | 73.1° | 35.8° |
NZ | C1 | C5 | H12 | 41.3° | 155.7° |
C1 | NZ | CE | H14 | 54.7° | 122.9° |
C1 | NZ | CE | H15 | 65.4° | 3.0° |
NZ | CE | CD | H14 | 120.0° | 120.0° |
NZ | CE | CD | H15 | 120.0° | 120.1° |
NZ | CE | CD | CG | 176.8° | 180.0° |
NZ | CE | H14 | H15 | 120.1° | 120.0° |
NZ | CE | CD | H16 | 56.8° | 60.0° |
NZ | CE | CD | H17 | 63.2° | 60.0° |
CE | CD | CG | H16 | 120.0° | 119.9° |
CE | CD | CG | H17 | 120.0° | 120.0° |
CE | CD | CG | CB | 176.7° | 180.0° |
CD | CE | H14 | H15 | 120.1° | 120.0° |
CE | CD | H16 | H17 | 119.9° | 119.9° |
CE | CD | CG | H18 | 63.1° | 60.0° |
CE | CD | CG | H19 | 56.5° | 60.0° |
CD | CG | CB | H18 | 120.2° | 120.0° |
CD | CG | CB | H19 | 120.2° | 120.0° |
CD | CG | CB | CA | 179.4° | 180.0° |
CG | CD | CE | H14 | 63.2° | 60.0° |
CG | CD | CE | H15 | 56.9° | 59.9° |
CG | CD | H16 | H17 | 120.0° | 120.1° |
CD | CG | H18 | H19 | 119.4° | 120.0° |
CD | CG | CB | H20 | 58.7° | 60.0° |
CD | CG | CB | H21 | 59.9° | 60.0° |
CG | CB | CA | H20 | 120.7° | 120.0° |
CG | CB | CA | H21 | 120.7° | 120.0° |
CG | CB | CA | C | 62.5° | 175.0° |
CG | CB | CA | N | 174.3° | 65.0° |
CB | CG | CD | H16 | 56.7° | 60.0° |
CB | CG | CD | H17 | 63.3° | 60.0° |
CB | CG | H18 | H19 | 119.4° | 120.0° |
CG | CB | H20 | H21 | 117.9° | 120.0° |
CG | CB | CA | HA | 60.1° | 55.0° |
CB | CA | C | N | 117.9° | 119.9° |
CB | CA | C | HA | 122.7° | 120.0° |
CB | CA | N | HA | 124.5° | 120.1° |
CB | CA | C | O | 51.6° | 100.0° |
CB | CA | C | OXT | 128.4° | 80.4° |
CB | CA | N | H | 180.0° | 176.1° |
CB | CA | N | H2 | 60.0° | 60.0° |
CA | CB | CG | H18 | 60.4° | 60.0° |
CA | CB | CG | H19 | 59.2° | 60.0° |
CA | CB | H20 | H21 | 117.9° | 120.0° |
C | CA | N | HA | 118.0° | 120.0° |
CA | C | O | OXT | 180.0° | 179.6° |
C | CA | N | H | 62.5° | 64.0° |
C | CA | N | H2 | 57.5° | 59.9° |
C | CA | CB | H20 | 58.2° | 55.0° |
C | CA | CB | H21 | 176.8° | 65.0° |
CA | C | OXT | HXT | 180.0° | 179.7° |
N | CA | C | O | 66.3° | 19.9° |
N | CA | C | OXT | 113.7° | 159.7° |
CA | N | H | H2 | 120.0° | 124.0° |
N | CA | CB | H20 | 53.6° | 175.0° |
N | CA | CB | H21 | 65.0° | 54.9° |
O | C | CA | HA | 174.3° | 139.9° |
O | C | OXT | HXT | 0.0° | 0.1° |
OXT | C | CA | HA | 5.7° | 39.7° |
H | N | CA | HA | 55.5° | 56.0° |
H2 | N | CA | HA | 175.5° | 180.0° |
H5 | C8 | C7 | H7 | 57.7° | 180.0° |
H5 | C8 | C7 | H8 | 178.1° | 60.0° |
H6 | C8 | C7 | H7 | 178.0° | 60.0° |
H6 | C8 | C7 | H8 | 61.6° | 180.0° |
H7 | C7 | C6 | H9 | 176.3° | 175.0° |
H8 | C7 | C6 | H9 | 63.3° | 65.0° |
H9 | C6 | O10 | H10 | 64.6° | 180.0° |
H9 | C6 | C5 | H11 | 77.7° | 65.0° |
H9 | C6 | C5 | H12 | 167.9° | 175.0° |
H14 | CE | CD | H16 | 176.8° | 180.0° |
H14 | CE | CD | H17 | 56.8° | 60.0° |
H15 | CE | CD | H16 | 63.2° | 60.1° |
H15 | CE | CD | H17 | 176.8° | 180.0° |
H16 | CD | CG | H18 | 176.9° | 180.0° |
H16 | CD | CG | H19 | 63.5° | 59.9° |
H17 | CD | CG | H18 | 56.9° | 60.0° |
H17 | CD | CG | H19 | 176.5° | NaN° |
H18 | CG | CB | H20 | 178.9° | 180.0° |
H18 | CG | CB | H21 | 60.3° | 60.0° |
H19 | CG | CB | H20 | 61.5° | 60.0° |
H19 | CG | CB | H21 | 179.9° | NaN° |
H20 | CB | CA | HA | 179.2° | 65.0° |
H21 | CB | CA | HA | 60.5° | 175.0° |