GB5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C11 | doub | 1.23Å | 1.22Å | |
C11 | C10 | sing | 1.49Å | 1.50Å | |
C11 | N13 | sing | 1.37Å | 1.35Å | |
N13 | O14 | sing | 1.40Å | 1.41Å | |
N13 | HN13 | sing | 1.01Å | 1.00Å | |
O14 | HO14 | sing | 0.97Å | 0.95Å | |
C10 | C9 | doub | 1.35Å | 1.35Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | C1 | sing | 1.45Å | 1.50Å | |
C9 | H9 | sing | 1.10Å | 1.08Å | |
C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.09Å | 1.08Å | |
C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.09Å | 1.08Å | |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | CL1 | sing | 1.72Å | 1.51Å | |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.09Å | 1.08Å | |
C6 | H6 | sing | 1.09Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C11 | C10 | 120.4° | 122.8° |
O12 | C11 | N13 | 119.1° | 125.5° |
C10 | C11 | N13 | 120.2° | 111.6° |
C11 | C10 | C9 | 120.0° | 120.6° |
C11 | C10 | H10 | 120.0° | 117.9° |
C11 | N13 | O14 | 121.8° | 115.8° |
C11 | N13 | HN13 | 119.1° | 122.1° |
O14 | N13 | HN13 | 119.1° | 122.1° |
N13 | O14 | HO14 | 109.5° | 100.1° |
C9 | C10 | H10 | 120.0° | 121.5° |
C10 | C9 | C1 | 127.1° | 125.3° |
C10 | C9 | H9 | 116.4° | 118.6° |
C1 | C9 | H9 | 116.4° | 116.1° |
C9 | C1 | C6 | 117.7° | 120.0° |
C9 | C1 | C2 | 124.9° | 120.0° |
C6 | C1 | C2 | 117.4° | 120.0° |
C1 | C6 | C5 | 122.0° | 120.0° |
C1 | C6 | H6 | 119.0° | 120.9° |
C1 | C2 | C3 | 120.6° | 120.0° |
C1 | C2 | H2 | 119.7° | 120.8° |
C3 | C2 | H2 | 119.7° | 119.1° |
C2 | C3 | C4 | 121.6° | 120.0° |
C2 | C3 | H3 | 119.2° | 119.2° |
C4 | C3 | H3 | 119.2° | 120.8° |
C3 | C4 | C5 | 117.8° | 120.0° |
C3 | C4 | CL1 | 120.7° | 120.0° |
C5 | C4 | CL1 | 121.4° | 120.0° |
C4 | C5 | C6 | 120.6° | 120.0° |
C4 | C5 | H5 | 119.7° | 120.8° |
C6 | C5 | H5 | 119.7° | 119.2° |
C5 | C6 | H6 | 119.0° | 119.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C11 | C10 | N13 | 174.8° | 179.7° |
O12 | C11 | N13 | O14 | 7.4° | 0.1° |
O12 | C11 | N13 | HN13 | 172.6° | 180.0° |
O12 | C11 | C10 | C9 | 7.7° | 1.0° |
O12 | C11 | C10 | H10 | 172.3° | 179.7° |
C10 | C11 | N13 | O14 | 167.5° | 179.7° |
C10 | C11 | N13 | HN13 | 12.5° | 0.4° |
C11 | C10 | C9 | H10 | 180.0° | 179.3° |
C11 | C10 | C9 | C1 | 177.5° | 179.5° |
C11 | C10 | C9 | H9 | 2.4° | 0.8° |
C11 | N13 | O14 | HN13 | 180.0° | 179.9° |
C11 | N13 | O14 | HO14 | 5.9° | 95.9° |
N13 | C11 | C10 | C9 | 167.1° | 179.3° |
N13 | C11 | C10 | H10 | 12.9° | 0.0° |
HN13 | N13 | O14 | HO14 | 174.1° | 84.1° |
C10 | C9 | C1 | H9 | 180.0° | 178.7° |
C10 | C9 | C1 | C6 | 177.6° | 159.9° |
C10 | C9 | C1 | C2 | 1.1° | 20.0° |
H10 | C10 | C9 | C1 | 2.5° | 0.2° |
H10 | C10 | C9 | H9 | 177.6° | 178.5° |
C9 | C1 | C6 | C2 | 178.7° | 179.9° |
C9 | C1 | C2 | C3 | 179.3° | 179.9° |
C9 | C1 | C2 | H2 | 0.7° | 0.0° |
C9 | C1 | C6 | C5 | 179.5° | 179.9° |
C9 | C1 | C6 | H6 | 0.5° | 0.1° |
H9 | C9 | C1 | C6 | 2.4° | 18.8° |
H9 | C9 | C1 | C2 | 179.0° | 161.2° |
C6 | C1 | C2 | C3 | 0.7° | 0.0° |
C6 | C1 | C2 | H2 | 179.3° | 180.0° |
C1 | C6 | C5 | C4 | 0.3° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 179.7° | 179.9° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H3 | 179.8° | 180.0° |
C2 | C1 | C6 | C5 | 0.8° | 0.0° |
C2 | C1 | C6 | H6 | 179.2° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.4° | 0.0° |
C2 | C3 | C4 | CL1 | 179.7° | 180.0° |
H2 | C2 | C3 | C4 | 179.9° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
C3 | C4 | C5 | CL1 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.3° | 0.0° |
C3 | C4 | C5 | H5 | 179.7° | 179.9° |
H3 | C3 | C4 | C5 | 179.7° | 180.0° |
H3 | C3 | C4 | CL1 | 0.3° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.7° | 180.0° |
CL1 | C4 | C5 | C6 | 179.7° | 180.0° |
CL1 | C4 | C5 | H5 | 0.3° | 0.1° |
H5 | C5 | C6 | H6 | 0.3° | 0.1° |