GVY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C3 | sing | 1.36Å | 1.37Å | |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.48Å | 1.47Å | |
N1 | C7 | doub | 1.30Å | 1.30Å | Aromatic |
N1 | N2 | sing | 1.26Å | 1.38Å | Aromatic |
C7 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
N2 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
S1 | C8 | sing | 1.77Å | 1.74Å | Aromatic |
C8 | N3 | sing | 1.39Å | 1.34Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H5 | sing | 1.08Å | 1.08Å | |
C2 | H6 | sing | 1.08Å | 1.08Å | |
O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C3 | C2 | 120.4° | 119.9° |
O1 | C3 | C4 | 120.1° | 119.9° |
C3 | O1 | H7 | 109.5° | 114.0° |
C3 | C2 | C1 | 120.0° | 120.1° |
C2 | C3 | C4 | 119.5° | 120.2° |
C3 | C2 | H6 | 120.0° | 119.9° |
C2 | C1 | C6 | 121.1° | 119.9° |
C2 | C1 | H5 | 119.5° | 120.1° |
C1 | C2 | H6 | 120.0° | 120.0° |
C3 | C4 | C5 | 120.0° | 120.1° |
C3 | C4 | H3 | 120.0° | 120.0° |
C1 | C6 | C5 | 118.2° | 119.8° |
C1 | C6 | C7 | 121.2° | 120.1° |
C6 | C1 | H5 | 119.4° | 120.0° |
C4 | C5 | C6 | 121.3° | 119.9° |
C5 | C4 | H3 | 120.0° | 119.9° |
C4 | C5 | H4 | 119.4° | 120.1° |
C5 | C6 | C7 | 120.6° | 120.1° |
C6 | C5 | H4 | 119.4° | 120.1° |
C6 | C7 | N1 | 123.8° | 126.1° |
C6 | C7 | S1 | 122.7° | 126.0° |
C7 | N1 | N2 | 113.1° | 117.7° |
N1 | C7 | S1 | 113.5° | 107.9° |
N1 | N2 | C8 | 111.7° | 117.7° |
C7 | S1 | C8 | 86.9° | 88.9° |
N2 | C8 | S1 | 113.6° | 107.8° |
N2 | C8 | N3 | 124.0° | 126.1° |
S1 | C8 | N3 | 122.3° | 126.1° |
C8 | N3 | H1 | 109.5° | 120.0° |
C8 | N3 | H2 | 109.4° | 120.0° |
H1 | N3 | H2 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C3 | C2 | C4 | 179.9° | 179.5° |
O1 | C3 | C2 | C1 | 179.9° | 180.0° |
O1 | C3 | C4 | C5 | 180.0° | 180.0° |
O1 | C3 | C4 | H3 | 0.0° | 0.3° |
O1 | C3 | C2 | H6 | 0.0° | 0.5° |
C3 | C2 | C1 | H6 | 180.0° | 179.5° |
C3 | C2 | C1 | C6 | 0.0° | 0.3° |
C2 | C3 | C4 | C5 | 0.1° | 0.5° |
C2 | C3 | C4 | H3 | 179.9° | 179.7° |
C3 | C2 | C1 | H5 | 180.0° | 179.8° |
C2 | C3 | O1 | H7 | 180.0° | 90.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.5° |
C2 | C1 | C6 | H5 | 180.0° | 179.9° |
C2 | C1 | C6 | C5 | 0.1° | 0.1° |
C2 | C1 | C6 | C7 | 179.6° | 180.0° |
C3 | C4 | C5 | H3 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.2° | 0.3° |
C3 | C4 | C5 | H4 | 179.8° | 179.8° |
C4 | C3 | C2 | H6 | 180.0° | 180.0° |
C4 | C3 | O1 | H7 | 0.0° | 90.5° |
C1 | C6 | C5 | C4 | 0.2° | 0.1° |
C1 | C6 | C5 | C7 | 179.4° | 179.9° |
C1 | C6 | C7 | N1 | 18.6° | 180.0° |
C1 | C6 | C7 | S1 | 160.6° | 0.1° |
C1 | C6 | C5 | H4 | 179.8° | 180.0° |
C6 | C1 | C2 | H6 | 179.9° | 179.8° |
C4 | C5 | C6 | H4 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 179.6° | 180.0° |
C5 | C6 | C7 | N1 | 162.0° | 0.1° |
C5 | C6 | C7 | S1 | 18.8° | 180.0° |
C6 | C5 | C4 | H3 | 179.8° | 180.0° |
C5 | C6 | C1 | H5 | 179.9° | 180.0° |
C6 | C7 | N1 | S1 | 179.3° | 179.9° |
C6 | C7 | N1 | N2 | 172.3° | 180.0° |
C6 | C7 | S1 | C8 | 178.5° | 180.0° |
C7 | C6 | C5 | H4 | 0.3° | 0.1° |
C7 | C6 | C1 | H5 | 0.4° | 0.1° |
C7 | N1 | N2 | C8 | 11.5° | 0.1° |
N1 | C7 | S1 | C8 | 0.7° | 0.0° |
N2 | N1 | C7 | S1 | 6.9° | 0.1° |
N1 | N2 | C8 | S1 | 10.9° | 0.1° |
N1 | N2 | C8 | N3 | 168.9° | 179.9° |
C7 | S1 | C8 | N2 | 6.0° | 0.0° |
C7 | S1 | C8 | N3 | 173.9° | 180.0° |
N2 | C8 | S1 | N3 | 179.9° | 180.0° |
N2 | C8 | N3 | H1 | 0.0° | 0.1° |
N2 | C8 | N3 | H2 | 120.0° | 180.0° |
S1 | C8 | N3 | H1 | 179.9° | 179.9° |
S1 | C8 | N3 | H2 | 60.1° | 0.0° |
C8 | N3 | H1 | H2 | 120.0° | 179.9° |
H3 | C4 | C5 | H4 | 0.2° | 0.1° |
H5 | C1 | C2 | H6 | 0.1° | 0.3° |