Q44
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | N07 | doub | 1.30Å | 1.36Å | Aromatic |
C06 | N05 | sing | 1.36Å | 1.36Å | Aromatic |
N07 | C03 | sing | 1.35Å | 1.37Å | Aromatic |
N05 | C04 | sing | 1.36Å | 1.37Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.35Å | Aromatic |
C03 | C02 | sing | 1.47Å | 1.50Å | |
C04 | N08 | sing | 1.37Å | 1.45Å | |
O01 | C02 | doub | 1.22Å | 1.21Å | |
C02 | N14 | sing | 1.34Å | 1.40Å | |
N08 | C09 | sing | 1.36Å | 1.43Å | |
N14 | C09 | doub | 1.31Å | 1.42Å | |
C09 | N10 | sing | 1.38Å | 1.42Å | |
N10 | C11 | sing | 1.35Å | 1.42Å | |
O13 | C11 | doub | 1.21Å | 1.22Å | |
C11 | C12 | sing | 1.51Å | 1.51Å | |
C06 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
N05 | H5 | sing | 0.97Å | 1.00Å | |
N08 | H7 | sing | 0.97Å | 1.00Å | |
N10 | H8 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N07 | C06 | N05 | 108.1° | 109.6° |
C06 | N07 | C03 | 108.1° | 109.1° |
N07 | C06 | H1 | 126.0° | 125.2° |
C06 | N05 | C04 | 108.0° | 107.5° |
N05 | C06 | H1 | 126.0° | 125.2° |
C06 | N05 | H5 | 126.0° | 126.3° |
N07 | C03 | C04 | 107.7° | 107.4° |
N07 | C03 | C02 | 132.1° | 134.5° |
N05 | C04 | C03 | 108.1° | 106.4° |
N05 | C04 | N08 | 131.9° | 134.7° |
C04 | N05 | H5 | 126.0° | 126.2° |
C04 | C03 | C02 | 120.1° | 118.1° |
C03 | C04 | N08 | 120.0° | 118.9° |
C03 | C02 | O01 | 120.0° | 120.7° |
C03 | C02 | N14 | 119.8° | 118.5° |
C04 | N08 | C09 | 120.1° | 120.5° |
C04 | N08 | H7 | 119.9° | 119.7° |
O01 | C02 | N14 | 120.2° | 120.8° |
C02 | N14 | C09 | 119.6° | 121.4° |
N08 | C09 | N14 | 120.4° | 122.6° |
N08 | C09 | N10 | 119.0° | 118.7° |
C09 | N08 | H7 | 120.0° | 119.8° |
N14 | C09 | N10 | 120.6° | 118.7° |
C09 | N10 | C11 | 120.0° | 120.1° |
C09 | N10 | H8 | 120.0° | 120.0° |
N10 | C11 | O13 | 120.5° | 120.0° |
N10 | C11 | C12 | 119.2° | 120.0° |
C11 | N10 | H8 | 120.0° | 119.9° |
O13 | C11 | C12 | 120.2° | 120.0° |
C11 | C12 | H2 | 109.5° | 109.5° |
C11 | C12 | H3 | 109.4° | 109.5° |
C11 | C12 | H4 | 109.5° | 109.5° |
H2 | C12 | H3 | 109.5° | 109.4° |
H2 | C12 | H4 | 109.5° | 109.5° |
H3 | C12 | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N07 | C06 | N05 | H1 | 180.0° | 179.9° |
N07 | C06 | N05 | C04 | 0.2° | 0.0° |
C06 | N07 | C03 | C04 | 0.5° | 0.0° |
C06 | N07 | C03 | C02 | 179.7° | 180.0° |
N07 | C06 | N05 | H5 | 179.8° | 179.9° |
N05 | C06 | N07 | C03 | 0.2° | 0.0° |
C06 | N05 | C04 | H5 | 180.0° | 179.9° |
C06 | N05 | C04 | C03 | 0.5° | 0.0° |
C06 | N05 | C04 | N08 | 179.6° | 180.0° |
N07 | C03 | C04 | N05 | 0.6° | 0.0° |
N07 | C03 | C04 | C02 | 179.3° | 180.0° |
N07 | C03 | C04 | N08 | 179.5° | 180.0° |
N07 | C03 | C02 | O01 | 0.7° | 0.3° |
N07 | C03 | C02 | N14 | 179.2° | 180.0° |
C03 | N07 | C06 | H1 | 179.8° | 180.0° |
N05 | C04 | C03 | N08 | 180.0° | 180.0° |
N05 | C04 | C03 | C02 | 179.9° | 180.0° |
N05 | C04 | N08 | C09 | 179.9° | 179.9° |
C04 | N05 | C06 | H1 | 179.8° | 180.0° |
N05 | C04 | N08 | H7 | 0.0° | 0.0° |
C04 | C03 | C02 | O01 | 179.9° | 179.7° |
C04 | C03 | C02 | N14 | 0.0° | 0.0° |
C03 | C04 | N08 | C09 | 0.1° | 0.0° |
C03 | C04 | N05 | H5 | 179.5° | 179.9° |
C03 | C04 | N08 | H7 | 179.9° | 180.0° |
C02 | C03 | C04 | N08 | 0.1° | 0.0° |
C03 | C02 | O01 | N14 | 179.9° | 179.7° |
C03 | C02 | N14 | C09 | 0.2° | 0.1° |
C04 | N08 | C09 | H7 | 180.0° | 179.9° |
C04 | N08 | C09 | N14 | 0.1° | 0.1° |
C04 | N08 | C09 | N10 | 179.8° | 180.0° |
N08 | C04 | N05 | H5 | 0.4° | 0.1° |
O01 | C02 | N14 | C09 | 179.9° | 179.6° |
C02 | N14 | C09 | N08 | 0.2° | 0.1° |
C02 | N14 | C09 | N10 | 179.7° | 179.9° |
N08 | C09 | N14 | N10 | 179.9° | 179.9° |
N08 | C09 | N10 | C11 | 179.9° | 179.9° |
N08 | C09 | N10 | H8 | 0.0° | 0.0° |
N14 | C09 | N10 | C11 | 0.1° | 0.0° |
N14 | C09 | N08 | H7 | 179.9° | 180.0° |
N14 | C09 | N10 | H8 | 179.9° | 179.9° |
C09 | N10 | C11 | H8 | 180.0° | 179.9° |
C09 | N10 | C11 | O13 | 0.1° | 0.0° |
C09 | N10 | C11 | C12 | 180.0° | 180.0° |
N10 | C09 | N08 | H7 | 0.2° | 0.0° |
N10 | C11 | O13 | C12 | 179.9° | 180.0° |
N10 | C11 | C12 | H2 | 179.9° | 90.0° |
N10 | C11 | C12 | H3 | 60.1° | 150.0° |
N10 | C11 | C12 | H4 | 59.9° | 30.0° |
O13 | C11 | C12 | H2 | 0.0° | 90.0° |
O13 | C11 | C12 | H3 | 120.0° | 30.0° |
O13 | C11 | C12 | H4 | 120.0° | 150.0° |
O13 | C11 | N10 | H8 | 179.9° | 179.9° |
C11 | C12 | H2 | H3 | 120.0° | 120.0° |
C11 | C12 | H2 | H4 | 120.0° | 120.0° |
C11 | C12 | H3 | H4 | 120.0° | 120.0° |
C12 | C11 | N10 | H8 | 0.1° | 0.1° |
H1 | C06 | N05 | H5 | 0.2° | 0.1° |
H2 | C12 | H3 | H4 | 120.0° | 120.0° |