BVK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | CA | sing | 1.51Å | 1.54Å | |
C | O | doub | 1.21Å | 1.23Å | |
CA | C1 | sing | 1.51Å | 1.40Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.40Å | |
C7 | N1 | sing | 1.47Å | 1.47Å | |
N1 | H1 | sing | 1.01Å | 1.00Å | |
N1 | H2 | sing | 1.01Å | 1.00Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
CA | H8 | sing | 1.09Å | 1.10Å | |
CA | H9 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C | O1 | sing | 1.34Å | 1.35Å | |
O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA | C | O | 119.4° | 119.9° |
C | CA | C1 | 105.7° | 109.5° |
C | CA | H8 | 110.4° | 109.4° |
C | CA | H9 | 110.4° | 109.5° |
CA | C | O1 | 116.9° | 120.0° |
O | C | O1 | 123.7° | 120.0° |
CA | C1 | C2 | 118.9° | 120.0° |
CA | C1 | C6 | 121.9° | 120.0° |
C1 | CA | H8 | 110.4° | 109.5° |
C1 | CA | H9 | 110.4° | 109.5° |
C2 | C1 | C6 | 119.2° | 120.0° |
C1 | C2 | C3 | 120.5° | 120.0° |
C1 | C2 | H4 | 119.7° | 120.0° |
C1 | C6 | C5 | 120.4° | 120.0° |
C1 | C6 | H7 | 119.8° | 120.0° |
C2 | C3 | C4 | 120.4° | 120.0° |
C3 | C2 | H4 | 119.8° | 120.0° |
C2 | C3 | H5 | 119.8° | 120.0° |
C6 | C5 | C4 | 119.9° | 120.0° |
C6 | C5 | H6 | 120.0° | 120.0° |
C5 | C6 | H7 | 119.8° | 120.0° |
C3 | C4 | C5 | 119.5° | 120.0° |
C3 | C4 | C7 | 119.1° | 120.0° |
C4 | C3 | H5 | 119.8° | 120.0° |
C5 | C4 | C7 | 121.4° | 120.0° |
C4 | C5 | H6 | 120.0° | 120.0° |
C4 | C7 | N1 | 112.2° | 109.4° |
C4 | C7 | H11 | 108.8° | 109.4° |
C4 | C7 | H12 | 108.8° | 109.5° |
C7 | N1 | H1 | 109.5° | 111.1° |
C7 | N1 | H2 | 109.5° | 111.0° |
N1 | C7 | H11 | 108.8° | 109.5° |
N1 | C7 | H12 | 108.8° | 109.4° |
H1 | N1 | H2 | 109.5° | 111.0° |
H8 | CA | H9 | 109.5° | 109.5° |
H11 | C7 | H12 | 109.5° | 109.5° |
C | O1 | H3 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA | C | O | O1 | 176.9° | 180.0° |
C | CA | C1 | H8 | 119.4° | 119.9° |
C | CA | C1 | H9 | 119.4° | 120.1° |
C | CA | C1 | C2 | 72.1° | 89.9° |
C | CA | C1 | C6 | 106.3° | 89.5° |
C | CA | H8 | H9 | 121.7° | 120.0° |
CA | C | O1 | H3 | 177.0° | 179.9° |
O | C | CA | C1 | 52.9° | 0.1° |
O | C | CA | H8 | 66.5° | 120.0° |
O | C | CA | H9 | 172.3° | 120.0° |
O | C | O1 | H3 | 0.0° | 0.0° |
CA | C1 | C2 | C6 | 178.4° | 179.4° |
CA | C1 | C2 | C3 | 178.7° | 180.0° |
CA | C1 | C6 | C5 | 179.2° | 180.0° |
CA | C1 | C2 | H4 | 1.2° | 0.3° |
CA | C1 | C6 | H7 | 0.8° | 0.3° |
C1 | CA | H8 | H9 | 121.7° | 120.1° |
C1 | CA | C | O1 | 124.2° | 180.0° |
C1 | C2 | C3 | H4 | 180.0° | 179.7° |
C2 | C1 | C6 | C5 | 0.8° | 0.5° |
C1 | C2 | C3 | C4 | 0.3° | 0.2° |
C1 | C2 | C3 | H5 | 179.7° | 179.8° |
C2 | C1 | C6 | H7 | 179.2° | 179.7° |
C2 | C1 | CA | H8 | 168.5° | 30.0° |
C2 | C1 | CA | H9 | 47.3° | 150.0° |
C6 | C1 | C2 | C3 | 0.3° | 0.5° |
C1 | C6 | C5 | H7 | 180.0° | 179.7° |
C1 | C6 | C5 | C4 | 0.7° | 0.2° |
C6 | C1 | C2 | H4 | 179.6° | 179.7° |
C1 | C6 | C5 | H6 | 179.3° | 179.7° |
C6 | C1 | CA | H8 | 13.1° | 150.6° |
C6 | C1 | CA | H9 | 134.4° | 30.6° |
C2 | C3 | C4 | H5 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.4° | 0.1° |
C2 | C3 | C4 | C7 | 179.5° | 180.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.1° |
C6 | C5 | C4 | H6 | 180.0° | 180.0° |
C6 | C5 | C4 | C7 | 180.0° | 180.0° |
C3 | C4 | C5 | C7 | 179.9° | 179.9° |
C3 | C4 | C7 | N1 | 130.8° | 90.0° |
C4 | C3 | C2 | H4 | 179.7° | 180.0° |
C3 | C4 | C5 | H6 | 180.0° | 180.0° |
C3 | C4 | C7 | H11 | 108.8° | 30.0° |
C3 | C4 | C7 | H12 | 10.4° | 150.0° |
C5 | C4 | C7 | N1 | 49.3° | 90.0° |
C5 | C4 | C3 | H5 | 179.6° | 179.9° |
C4 | C5 | C6 | H7 | 179.3° | 180.0° |
C5 | C4 | C7 | H11 | 71.1° | 150.0° |
C5 | C4 | C7 | H12 | 169.7° | 29.9° |
C4 | C7 | N1 | H11 | 120.4° | 120.0° |
C4 | C7 | N1 | H12 | 120.4° | 120.0° |
C4 | C7 | N1 | H1 | 180.0° | 56.1° |
C4 | C7 | N1 | H2 | 60.0° | 180.0° |
C7 | C4 | C3 | H5 | 0.5° | 0.0° |
C7 | C4 | C5 | H6 | 0.1° | 0.0° |
C4 | C7 | H11 | H12 | 118.8° | 120.0° |
C7 | N1 | H1 | H2 | 120.0° | 123.9° |
N1 | C7 | H11 | H12 | 118.8° | 120.0° |
H1 | N1 | C7 | H11 | 59.6° | 176.0° |
H1 | N1 | C7 | H12 | 59.6° | 63.9° |
H2 | N1 | C7 | H11 | 179.6° | 60.0° |
H2 | N1 | C7 | H12 | 60.4° | 60.0° |
H4 | C2 | C3 | H5 | 0.3° | 0.0° |
H6 | C5 | C6 | H7 | 0.6° | 0.0° |
H8 | CA | C | O1 | 116.4° | 60.0° |
H9 | CA | C | O1 | 4.8° | 59.9° |