A1H40
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C13 | doub | 1.21Å | 1.27Å | |
N05 | N03 | sing | 1.41Å | 1.35Å | Aromatic |
N05 | N06 | doub | 1.29Å | 1.32Å | Aromatic |
O02 | C13 | sing | 1.35Å | 1.26Å | |
N03 | C08 | sing | 1.36Å | 1.36Å | Aromatic |
C13 | C09 | sing | 1.48Å | 1.53Å | |
N06 | N04 | sing | 1.28Å | 1.35Å | Aromatic |
C10 | C09 | doub | 1.39Å | 1.35Å | Aromatic |
C10 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
C08 | N04 | doub | 1.32Å | 1.36Å | Aromatic |
C08 | C07 | sing | 1.48Å | 1.50Å | |
C09 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C07 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
N03 | H5 | sing | 0.97Å | 1.00Å | |
O02 | H6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C13 | O02 | 119.9° | 120.0° |
O01 | C13 | C09 | 116.1° | 120.0° |
N03 | N05 | N06 | 108.3° | 106.9° |
N05 | N03 | C08 | 106.9° | 105.1° |
N05 | N03 | H5 | 126.5° | 127.4° |
N05 | N06 | N04 | 110.3° | 110.4° |
O02 | C13 | C09 | 124.0° | 120.0° |
C13 | O02 | H6 | 109.5° | 117.0° |
N03 | C08 | N04 | 109.0° | 107.1° |
N03 | C08 | C07 | 121.9° | 126.4° |
C08 | N03 | H5 | 126.6° | 127.5° |
C13 | C09 | C10 | 112.6° | 120.1° |
C13 | C09 | C12 | 129.0° | 120.1° |
N06 | N04 | C08 | 105.5° | 110.5° |
C09 | C10 | C07 | 120.1° | 119.7° |
C10 | C09 | C12 | 118.2° | 119.9° |
C09 | C10 | H1 | 120.0° | 120.2° |
C10 | C07 | C08 | 108.0° | 120.1° |
C10 | C07 | C11 | 123.2° | 119.9° |
C07 | C10 | H1 | 120.0° | 120.1° |
N04 | C08 | C07 | 128.9° | 126.4° |
C08 | C07 | C11 | 128.8° | 120.1° |
C09 | C12 | C14 | 121.6° | 120.1° |
C09 | C12 | H3 | 119.2° | 120.0° |
C07 | C11 | C14 | 117.7° | 120.2° |
C07 | C11 | H2 | 121.1° | 119.9° |
C12 | C14 | C11 | 119.2° | 120.3° |
C14 | C12 | H3 | 119.2° | 119.9° |
C12 | C14 | H4 | 120.4° | 119.8° |
C14 | C11 | H2 | 121.2° | 119.9° |
C11 | C14 | H4 | 120.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C13 | O02 | C09 | 179.3° | 180.0° |
O01 | C13 | C09 | C10 | 43.7° | 0.7° |
O01 | C13 | C09 | C12 | 133.0° | 180.0° |
O01 | C13 | O02 | H6 | 0.0° | 0.0° |
N05 | N03 | C08 | H5 | 180.0° | 180.0° |
N03 | N05 | N06 | N04 | 0.3° | 0.4° |
N05 | N03 | C08 | N04 | 2.2° | 0.0° |
N05 | N03 | C08 | C07 | 177.2° | 179.8° |
N06 | N05 | N03 | C08 | 1.5° | 0.2° |
N05 | N06 | N04 | C08 | 1.0° | 0.4° |
N06 | N05 | N03 | H5 | 178.5° | 179.7° |
O02 | C13 | C09 | C10 | 136.9° | 179.3° |
O02 | C13 | C09 | C12 | 46.4° | 0.0° |
N03 | C08 | N04 | N06 | 2.0° | 0.2° |
N03 | C08 | C07 | C10 | 35.6° | 179.4° |
N03 | C08 | N04 | C07 | 174.5° | 179.7° |
N03 | C08 | C07 | C11 | 146.2° | 0.2° |
C13 | C09 | C10 | C12 | 177.1° | 179.3° |
C13 | C09 | C10 | C07 | 178.8° | 179.7° |
C13 | C09 | C12 | C14 | 178.3° | 180.0° |
C13 | C09 | C10 | H1 | 1.2° | 0.2° |
C13 | C09 | C12 | H3 | 1.7° | 0.8° |
C09 | C13 | O02 | H6 | 179.3° | 180.0° |
N06 | N04 | C08 | C07 | 176.5° | 180.0° |
C09 | C10 | C07 | H1 | 180.0° | 180.0° |
C09 | C10 | C07 | C08 | 179.9° | 179.7° |
C09 | C10 | C07 | C11 | 1.5° | 0.0° |
C10 | C09 | C12 | C14 | 1.8° | 0.8° |
C10 | C09 | C12 | H3 | 178.3° | 180.0° |
C10 | C07 | C08 | N04 | 138.4° | 0.3° |
C10 | C07 | C08 | C11 | 178.2° | 179.7° |
C07 | C10 | C09 | C12 | 1.7° | 0.5° |
C10 | C07 | C11 | C14 | 1.2° | 0.3° |
C10 | C07 | C11 | H2 | 178.8° | 179.7° |
N04 | C08 | C07 | C11 | 39.9° | 179.9° |
N04 | C08 | N03 | H5 | 177.8° | 180.0° |
C08 | C07 | C11 | C14 | 179.2° | 180.0° |
C08 | C07 | C10 | H1 | 0.1° | 0.3° |
C08 | C07 | C11 | H2 | 0.8° | 0.1° |
C07 | C08 | N03 | H5 | 2.8° | 0.3° |
C09 | C12 | C14 | H3 | 180.0° | 179.2° |
C09 | C12 | C14 | C11 | 1.5° | 0.5° |
C12 | C09 | C10 | H1 | 178.3° | 179.5° |
C09 | C12 | C14 | H4 | 178.5° | 179.5° |
C07 | C11 | C14 | C12 | 1.1° | 0.0° |
C07 | C11 | C14 | H2 | 180.0° | 180.0° |
C11 | C07 | C10 | H1 | 178.5° | 180.0° |
C07 | C11 | C14 | H4 | 178.9° | 180.0° |
C12 | C14 | C11 | H4 | 180.0° | 180.0° |
C12 | C14 | C11 | H2 | 178.9° | 180.0° |
C11 | C14 | C12 | H3 | 178.5° | 179.7° |
H2 | C11 | C14 | H4 | 1.2° | 0.0° |
H3 | C12 | C14 | H4 | 1.5° | 0.3° |