37T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C6 | doub | 1.23Å | 1.25Å | |
C6 | N1 | sing | 1.40Å | 1.36Å | |
C6 | C5 | sing | 1.43Å | 1.49Å | |
N1 | C2 | sing | 1.42Å | 1.37Å | |
N1 | HN1 | sing | 1.02Å | 1.00Å | |
C5 | C4 | doub | 1.37Å | 1.45Å | |
C5 | N7 | sing | 1.36Å | 1.34Å | |
N7 | C8 | sing | 1.37Å | 1.36Å | |
N7 | C13 | sing | 1.44Å | 1.46Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C8 | N9 | doub | 1.32Å | 1.36Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
N9 | C4 | sing | 1.37Å | 1.35Å | |
C4 | N3 | sing | 1.39Å | 1.34Å | |
N3 | C12 | sing | 1.46Å | 1.46Å | |
N3 | C2 | sing | 1.42Å | 1.35Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C2 | O2 | doub | 1.23Å | 1.25Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C6 | N1 | 121.3° | 123.5° |
O6 | C6 | C5 | 122.9° | 125.4° |
N1 | C6 | C5 | 115.8° | 111.1° |
C6 | N1 | C2 | 122.4° | 128.3° |
C6 | N1 | HN1 | 118.8° | 115.9° |
C6 | C5 | C4 | 118.4° | 124.1° |
C6 | C5 | N7 | 134.5° | 130.8° |
C2 | N1 | HN1 | 118.8° | 115.8° |
N1 | C2 | N3 | 123.1° | 115.7° |
N1 | C2 | O2 | 118.0° | 120.5° |
C4 | C5 | N7 | 107.1° | 105.1° |
C5 | C4 | N9 | 107.4° | 111.7° |
C5 | C4 | N3 | 120.2° | 121.8° |
C5 | N7 | C8 | 107.7° | 106.9° |
C5 | N7 | C13 | 125.7° | 127.4° |
C8 | N7 | C13 | 126.6° | 125.7° |
N7 | C8 | N9 | 111.4° | 112.1° |
N7 | C8 | H8 | 124.3° | 122.3° |
N7 | C13 | H131 | 109.5° | 107.9° |
N7 | C13 | H132 | 109.4° | 109.5° |
N7 | C13 | H133 | 109.5° | 109.3° |
H131 | C13 | H132 | 109.5° | 110.5° |
H131 | C13 | H133 | 109.4° | 110.6° |
H132 | C13 | H133 | 109.5° | 109.1° |
N9 | C8 | H8 | 124.3° | 125.6° |
C8 | N9 | C4 | 106.4° | 104.2° |
N9 | C4 | N3 | 132.4° | 126.5° |
C4 | N3 | C12 | 119.1° | 120.2° |
C4 | N3 | C2 | 120.1° | 119.0° |
C12 | N3 | C2 | 120.8° | 120.8° |
N3 | C12 | H121 | 109.5° | 110.1° |
N3 | C12 | H122 | 109.5° | 110.3° |
N3 | C12 | H123 | 109.4° | 110.2° |
N3 | C2 | O2 | 118.9° | 123.8° |
H121 | C12 | H122 | 109.5° | 108.8° |
H121 | C12 | H123 | 109.5° | 108.8° |
H122 | C12 | H123 | 109.5° | 108.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C6 | N1 | C5 | 179.5° | 180.0° |
O6 | C6 | N1 | C2 | 180.0° | 179.9° |
O6 | C6 | N1 | HN1 | 0.0° | 0.0° |
O6 | C6 | C5 | C4 | 179.6° | 179.9° |
O6 | C6 | C5 | N7 | 0.7° | 0.0° |
C6 | N1 | C2 | HN1 | 180.0° | 179.9° |
N1 | C6 | C5 | C4 | 0.2° | 0.1° |
N1 | C6 | C5 | N7 | 179.8° | 179.9° |
C6 | N1 | C2 | N3 | 0.5° | 0.1° |
C6 | N1 | C2 | O2 | 179.4° | 180.0° |
C5 | C6 | N1 | C2 | 0.5° | 0.1° |
C5 | C6 | N1 | HN1 | 179.5° | 180.0° |
C6 | C5 | C4 | N7 | 179.7° | 179.9° |
C6 | C5 | N7 | C8 | 179.5° | 179.9° |
C6 | C5 | N7 | C13 | 0.4° | 0.0° |
C6 | C5 | C4 | N9 | 179.4° | 179.9° |
C6 | C5 | C4 | N3 | 0.2° | 0.0° |
N1 | C2 | N3 | C4 | 0.0° | 0.0° |
N1 | C2 | N3 | C12 | 180.0° | 180.0° |
N1 | C2 | N3 | O2 | 179.8° | 180.0° |
HN1 | N1 | C2 | N3 | 179.5° | 180.0° |
HN1 | N1 | C2 | O2 | 0.7° | 0.0° |
C4 | C5 | N7 | C8 | 0.2° | 0.0° |
C4 | C5 | N7 | C13 | 180.0° | 179.9° |
C5 | C4 | N9 | C8 | 0.2° | 0.0° |
C5 | C4 | N9 | N3 | 179.1° | 180.0° |
C5 | C4 | N3 | C12 | 179.7° | 180.0° |
C5 | C4 | N3 | C2 | 0.3° | 0.0° |
C5 | N7 | C8 | C13 | 179.8° | 180.0° |
C5 | N7 | C13 | H131 | 97.5° | 15.4° |
C5 | N7 | C13 | H132 | 22.5° | 104.9° |
C5 | N7 | C13 | H133 | 142.5° | 135.6° |
C5 | N7 | C8 | N9 | 0.1° | 0.1° |
C5 | N7 | C8 | H8 | 180.0° | 180.0° |
N7 | C5 | C4 | N9 | 0.3° | 0.0° |
N7 | C5 | C4 | N3 | 179.5° | 179.9° |
C8 | N7 | C13 | H131 | 82.2° | 164.6° |
C8 | N7 | C13 | H132 | 157.8° | 75.2° |
C8 | N7 | C13 | H133 | 37.7° | 44.3° |
N7 | C8 | N9 | H8 | 180.0° | 179.9° |
N7 | C8 | N9 | C4 | 0.1° | 0.0° |
N7 | C13 | H131 | H132 | 120.0° | 119.6° |
N7 | C13 | H131 | H133 | 120.0° | 119.4° |
N7 | C13 | H132 | H133 | 120.0° | 119.5° |
C13 | N7 | C8 | N9 | 179.9° | 179.9° |
C13 | N7 | C8 | H8 | 0.2° | 0.0° |
H131 | C13 | H132 | H133 | 120.0° | 121.8° |
C8 | N9 | C4 | N3 | 179.3° | 180.0° |
H8 | C8 | N9 | C4 | 179.9° | 180.0° |
N9 | C4 | N3 | C12 | 0.7° | 0.0° |
N9 | C4 | N3 | C2 | 179.3° | 179.9° |
C4 | N3 | C12 | C2 | 180.0° | 180.0° |
C4 | N3 | C12 | H121 | 13.5° | 117.0° |
C4 | N3 | C12 | H122 | 133.5° | 3.0° |
C4 | N3 | C12 | H123 | 106.5° | 123.1° |
C4 | N3 | C2 | O2 | 179.8° | 180.0° |
N3 | C12 | H121 | H122 | 120.0° | 120.9° |
N3 | C12 | H121 | H123 | 120.0° | 120.8° |
N3 | C12 | H122 | H123 | 120.0° | 120.9° |
C12 | N3 | C2 | O2 | 0.2° | 0.0° |
C2 | N3 | C12 | H121 | 166.5° | 63.0° |
C2 | N3 | C12 | H122 | 46.6° | 177.0° |
C2 | N3 | C12 | H123 | 73.4° | 56.9° |
H121 | C12 | H122 | H123 | 120.0° | 118.3° |