6AX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.38Å | 1.46Å | |
O14 | C02 | sing | 1.35Å | 1.34Å | Aromatic |
O14 | C05 | sing | 1.35Å | 1.34Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.53Å | |
C06 | C07 | sing | 1.51Å | 1.53Å | |
C05 | N04 | doub | 1.30Å | 1.32Å | Aromatic |
N03 | N04 | sing | 1.29Å | 1.37Å | Aromatic |
C12 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | CL | sing | 1.74Å | 1.78Å | |
C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
C06 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | O14 | 125.5° | 126.4° |
N01 | C02 | N03 | 126.5° | 126.4° |
C02 | N01 | H1 | 109.5° | 120.0° |
C02 | N01 | H2 | 109.4° | 120.0° |
C02 | O14 | C05 | 108.4° | 106.3° |
O14 | C02 | N03 | 108.0° | 107.3° |
O14 | C05 | C06 | 123.4° | 126.2° |
O14 | C05 | N04 | 107.9° | 107.6° |
C12 | C13 | C07 | 120.7° | 120.0° |
C13 | C12 | C10 | 119.5° | 120.0° |
C13 | C12 | H7 | 120.2° | 120.0° |
C12 | C13 | H8 | 119.6° | 120.0° |
C13 | C07 | C06 | 118.3° | 120.0° |
C13 | C07 | C08 | 119.9° | 120.0° |
C07 | C13 | H8 | 119.7° | 120.0° |
C02 | N03 | N04 | 107.7° | 109.3° |
C05 | C06 | C07 | 116.2° | 109.4° |
C06 | C05 | N04 | 128.7° | 126.3° |
C05 | C06 | H3 | 107.8° | 109.5° |
C05 | C06 | H4 | 107.8° | 109.5° |
C06 | C07 | C08 | 121.8° | 120.0° |
C07 | C06 | H3 | 107.7° | 109.5° |
C07 | C06 | H4 | 107.8° | 109.5° |
C05 | N04 | N03 | 108.0° | 109.6° |
C12 | C10 | CL | 118.9° | 120.0° |
C12 | C10 | C09 | 120.2° | 120.0° |
C10 | C12 | H7 | 120.3° | 120.0° |
C07 | C08 | C09 | 119.6° | 120.0° |
C07 | C08 | H5 | 120.2° | 120.0° |
CL | C10 | C09 | 120.9° | 120.0° |
C10 | C09 | C08 | 120.2° | 120.0° |
C10 | C09 | H6 | 119.9° | 120.0° |
C09 | C08 | H5 | 120.2° | 120.0° |
C08 | C09 | H6 | 119.9° | 120.0° |
H1 | N01 | H2 | 109.5° | 120.0° |
H3 | C06 | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | O14 | N03 | 180.0° | 179.7° |
N01 | C02 | O14 | C05 | 180.0° | 179.9° |
N01 | C02 | N03 | N04 | 179.9° | 179.9° |
C02 | N01 | H1 | H2 | 120.0° | 180.0° |
C02 | O14 | C05 | C06 | 180.0° | 179.8° |
C02 | O14 | C05 | N04 | 0.1° | 0.4° |
O14 | C02 | N03 | N04 | 0.1° | 0.2° |
O14 | C02 | N01 | H1 | 0.0° | 179.7° |
O14 | C02 | N01 | H2 | 120.0° | 0.4° |
C05 | O14 | C02 | N03 | 0.0° | 0.4° |
O14 | C05 | C06 | N04 | 179.8° | 179.7° |
O14 | C05 | C06 | C07 | 174.4° | 89.8° |
O14 | C05 | N04 | N03 | 0.2° | 0.3° |
O14 | C05 | C06 | H3 | 64.7° | 30.3° |
O14 | C05 | C06 | H4 | 53.4° | 150.3° |
C12 | C13 | C07 | H8 | 180.0° | 179.9° |
C12 | C13 | C07 | C06 | 179.4° | 180.0° |
C13 | C12 | C10 | H7 | 180.0° | 180.0° |
C12 | C13 | C07 | C08 | 1.4° | 0.3° |
C13 | C12 | C10 | CL | 179.5° | 180.0° |
C13 | C12 | C10 | C09 | 0.6° | 0.2° |
C13 | C07 | C06 | C05 | 124.1° | 90.3° |
C13 | C07 | C06 | C08 | 178.0° | 179.7° |
C07 | C13 | C12 | C10 | 1.1° | 0.0° |
C13 | C07 | C08 | C09 | 1.2° | 0.3° |
C13 | C07 | C06 | H3 | 3.1° | 149.7° |
C13 | C07 | C06 | H4 | 115.0° | 29.7° |
C13 | C07 | C08 | H5 | 178.8° | 179.7° |
C07 | C13 | C12 | H7 | 178.9° | 179.9° |
C02 | N03 | N04 | C05 | 0.1° | 0.0° |
N03 | C02 | N01 | H1 | 180.0° | 0.0° |
N03 | C02 | N01 | H2 | 60.0° | 180.0° |
C05 | C06 | C07 | H3 | 121.0° | 120.0° |
C05 | C06 | C07 | H4 | 121.0° | 119.9° |
C06 | C05 | N04 | N03 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 58.0° | 90.1° |
C05 | C06 | H3 | H4 | 117.0° | 120.0° |
C07 | C06 | C05 | N04 | 5.5° | 90.0° |
C06 | C07 | C08 | C09 | 179.1° | 179.9° |
C07 | C06 | H3 | H4 | 117.0° | 120.0° |
C06 | C07 | C08 | H5 | 0.9° | 0.1° |
C06 | C07 | C13 | H8 | 0.6° | 0.1° |
N04 | C05 | C06 | H3 | 115.5° | 150.0° |
N04 | C05 | C06 | H4 | 126.4° | 30.0° |
C12 | C10 | CL | C09 | 179.9° | 179.7° |
C12 | C10 | C09 | C08 | 0.5° | 0.3° |
C12 | C10 | C09 | H6 | 179.5° | 179.7° |
C10 | C12 | C13 | H8 | 178.9° | 179.9° |
C07 | C08 | C09 | C10 | 0.8° | 0.0° |
C07 | C08 | C09 | H5 | 180.0° | 180.0° |
C08 | C07 | C06 | H3 | 179.0° | 29.9° |
C08 | C07 | C06 | H4 | 63.0° | 150.0° |
C07 | C08 | C09 | H6 | 179.2° | 180.0° |
C08 | C07 | C13 | H8 | 178.6° | 179.8° |
CL | C10 | C09 | C08 | 179.6° | 180.0° |
CL | C10 | C09 | H6 | 0.4° | 0.0° |
CL | C10 | C12 | H7 | 0.5° | 0.1° |
C10 | C09 | C08 | H6 | 180.0° | 180.0° |
C10 | C09 | C08 | H5 | 179.2° | 180.0° |
C09 | C10 | C12 | H7 | 179.4° | 179.8° |
H5 | C08 | C09 | H6 | 0.8° | 0.0° |
H7 | C12 | C13 | H8 | 1.1° | 0.0° |