2TN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C11 | doub | 1.23Å | 1.29Å | |
C11 | N2 | sing | 1.38Å | 1.31Å | |
C11 | C10 | sing | 1.52Å | 1.51Å | |
N2 | HN21 | sing | 1.02Å | 1.00Å | |
N2 | HN22 | sing | 1.01Å | 1.00Å | |
C10 | C7 | sing | 1.49Å | 1.53Å | |
C10 | H101 | sing | 1.10Å | 1.10Å | |
C10 | H102 | sing | 1.10Å | 1.10Å | |
C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
C8 | H8 | sing | 1.09Å | 1.08Å | |
C9 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
C9 | H9 | sing | 1.09Å | 1.08Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | O2 | sing | 1.37Å | 1.37Å | |
C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
C5 | H5 | sing | 1.09Å | 1.08Å | |
C6 | H6 | sing | 1.09Å | 1.08Å | |
O2 | C1 | sing | 1.42Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12A | sing | 1.10Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O3 | sing | 1.43Å | 1.44Å | |
C2 | H2 | sing | 1.10Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C3 | N1 | sing | 1.44Å | 1.42Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
N1 | C12 | sing | 1.46Å | 1.45Å | |
N1 | HN1 | sing | 1.02Å | 1.00Å | |
C12 | C14 | sing | 1.52Å | 1.52Å | |
C12 | C13 | sing | 1.52Å | 1.56Å | |
C12 | H12 | sing | 1.10Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.10Å | 1.10Å | |
C14 | H143 | sing | 1.10Å | 1.10Å | |
C13 | H131 | sing | 1.10Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C11 | N2 | 120.6° | 123.6° |
O1 | C11 | C10 | 120.2° | 123.7° |
N2 | C11 | C10 | 119.2° | 112.7° |
C11 | N2 | HN21 | 111.6° | 119.5° |
C11 | N2 | HN22 | 124.2° | 120.9° |
C11 | C10 | C7 | 112.5° | 113.8° |
C11 | C10 | H101 | 108.5° | 108.0° |
C11 | C10 | H102 | 107.8° | 108.1° |
HN21 | N2 | HN22 | 124.2° | 119.5° |
C7 | C10 | H101 | 108.4° | 110.4° |
C7 | C10 | H102 | 107.7° | 110.3° |
C10 | C7 | C6 | 124.1° | 120.0° |
C10 | C7 | C8 | 125.7° | 119.9° |
H101 | C10 | H102 | 111.9° | 105.8° |
C6 | C7 | C8 | 110.3° | 120.0° |
C7 | C6 | C5 | 128.8° | 120.0° |
C7 | C6 | H6 | 115.6° | 120.5° |
C7 | C8 | C9 | 120.1° | 120.0° |
C7 | C8 | H8 | 120.0° | 120.6° |
C9 | C8 | H8 | 120.0° | 119.5° |
C8 | C9 | C4 | 130.4° | 119.7° |
C8 | C9 | H9 | 114.8° | 119.7° |
C4 | C9 | H9 | 114.8° | 120.6° |
C9 | C4 | C5 | 107.7° | 120.6° |
C9 | C4 | O2 | 118.8° | 119.7° |
C5 | C4 | O2 | 133.3° | 119.7° |
C4 | C5 | C6 | 122.7° | 119.7° |
C4 | C5 | H5 | 118.6° | 120.6° |
C4 | O2 | C1 | 121.5° | 116.7° |
C6 | C5 | H5 | 118.6° | 119.7° |
C5 | C6 | H6 | 115.6° | 119.5° |
O2 | C1 | C2 | 127.2° | 108.9° |
O2 | C1 | H11 | 103.9° | 108.0° |
O2 | C1 | H12A | 99.8° | 107.6° |
C2 | C1 | H11 | 104.0° | 111.0° |
C2 | C1 | H12A | 99.8° | 111.5° |
C1 | C2 | C3 | 109.3° | 113.2° |
C1 | C2 | O3 | 121.9° | 108.6° |
C1 | C2 | H2 | 138.1° | 109.3° |
H11 | C1 | H12A | 124.7° | 109.7° |
C3 | C2 | O3 | 128.5° | 109.6° |
C3 | C2 | H2 | 104.3° | 109.3° |
C2 | C3 | N1 | 109.7° | 111.3° |
C2 | C3 | H31 | 109.4° | 110.0° |
C2 | C3 | H32 | 109.3° | 110.3° |
O3 | C2 | H2 | 36.6° | 106.6° |
C2 | O3 | HO3 | 109.5° | 106.4° |
N1 | C3 | H31 | 109.4° | 108.2° |
N1 | C3 | H32 | 109.3° | 109.2° |
C3 | N1 | C12 | 121.5° | 111.3° |
C3 | N1 | HN1 | 105.6° | 109.8° |
H31 | C3 | H32 | 109.7° | 107.9° |
C12 | N1 | HN1 | 105.7° | 108.7° |
N1 | C12 | C14 | 120.0° | 109.2° |
N1 | C12 | C13 | 105.0° | 108.9° |
N1 | C12 | H12 | 107.2° | 108.0° |
C14 | C12 | C13 | 114.1° | 111.7° |
C14 | C12 | H12 | 96.4° | 109.6° |
C12 | C14 | H141 | 109.5° | 110.9° |
C12 | C14 | H142 | 109.5° | 111.4° |
C12 | C14 | H143 | 109.5° | 110.7° |
C13 | C12 | H12 | 114.1° | 109.4° |
C12 | C13 | H131 | 109.5° | 110.8° |
C12 | C13 | H132 | 109.5° | 110.9° |
C12 | C13 | H133 | 109.5° | 111.4° |
H141 | C14 | H142 | 109.5° | 108.2° |
H141 | C14 | H143 | 109.5° | 108.1° |
H142 | C14 | H143 | 109.5° | 107.4° |
H131 | C13 | H132 | 109.5° | 108.1° |
H131 | C13 | H133 | 109.4° | 107.5° |
H132 | C13 | H133 | 109.5° | 108.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C11 | N2 | C10 | 179.3° | 179.9° |
O1 | C11 | N2 | HN21 | 0.0° | 180.0° |
O1 | C11 | N2 | HN22 | 180.0° | 0.1° |
O1 | C11 | C10 | C7 | 31.5° | 3.1° |
O1 | C11 | C10 | H101 | 151.5° | 119.9° |
O1 | C11 | C10 | H102 | 87.2° | 126.1° |
C11 | N2 | HN21 | HN22 | 180.0° | 179.9° |
N2 | C11 | C10 | C7 | 149.2° | 177.0° |
N2 | C11 | C10 | H101 | 29.2° | 60.0° |
N2 | C11 | C10 | H102 | 92.1° | 54.1° |
C10 | C11 | N2 | HN21 | 179.3° | 0.1° |
C10 | C11 | N2 | HN22 | 0.6° | 179.9° |
C11 | C10 | C7 | H101 | 120.0° | 121.7° |
C11 | C10 | C7 | H102 | 118.7° | 121.7° |
C11 | C10 | H101 | H102 | 118.8° | 115.6° |
C11 | C10 | C7 | C6 | 62.8° | 90.0° |
C11 | C10 | C7 | C8 | 118.0° | 90.0° |
C7 | C10 | H101 | H102 | 118.7° | 119.4° |
C10 | C7 | C6 | C8 | 179.3° | 180.0° |
C10 | C7 | C8 | C9 | 179.6° | 180.0° |
C10 | C7 | C8 | H8 | 0.4° | 0.0° |
C10 | C7 | C6 | C5 | 179.3° | 180.0° |
C10 | C7 | C6 | H6 | 0.7° | 0.0° |
H101 | C10 | C7 | C6 | 57.2° | 148.4° |
H101 | C10 | C7 | C8 | 122.0° | 31.6° |
H102 | C10 | C7 | C6 | 178.5° | 31.8° |
H102 | C10 | C7 | C8 | 0.7° | 148.2° |
C6 | C7 | C8 | C9 | 0.4° | 0.0° |
C6 | C7 | C8 | H8 | 179.6° | 180.0° |
C7 | C6 | C5 | C4 | 0.9° | 0.0° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C5 | H5 | 179.1° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C4 | 0.2° | 0.0° |
C7 | C8 | C9 | H9 | 179.8° | 180.0° |
C8 | C7 | C6 | C5 | 0.0° | 0.0° |
C8 | C7 | C6 | H6 | 180.0° | 180.0° |
C8 | C9 | C4 | H9 | 180.0° | 180.0° |
C8 | C9 | C4 | C5 | 0.9° | 0.0° |
C8 | C9 | C4 | O2 | 176.7° | 179.9° |
H8 | C8 | C9 | C4 | 179.9° | 180.0° |
H8 | C8 | C9 | H9 | 0.1° | 0.0° |
C9 | C4 | C5 | O2 | 174.9° | 179.9° |
C9 | C4 | C5 | C6 | 1.2° | 0.0° |
C9 | C4 | C5 | H5 | 178.8° | 179.9° |
C9 | C4 | O2 | C1 | 167.8° | 30.0° |
H9 | C9 | C4 | C5 | 179.1° | 180.0° |
H9 | C9 | C4 | O2 | 3.3° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.1° | 180.0° |
C5 | C4 | O2 | C1 | 6.6° | 150.1° |
O2 | C4 | C5 | C6 | 176.1° | 179.9° |
O2 | C4 | C5 | H5 | 3.9° | 0.1° |
C4 | O2 | C1 | C2 | 147.8° | 149.3° |
C4 | O2 | C1 | H11 | 27.8° | 90.0° |
C4 | O2 | C1 | H12A | 101.9° | 28.3° |
H5 | C5 | C6 | H6 | 0.9° | 0.0° |
O2 | C1 | C2 | H11 | 120.0° | 118.8° |
O2 | C1 | C2 | H12A | 110.3° | 118.5° |
O2 | C1 | H11 | H12A | 112.6° | 117.0° |
O2 | C1 | C2 | C3 | 176.2° | 61.2° |
O2 | C1 | C2 | O3 | 1.5° | 60.8° |
O2 | C1 | C2 | H2 | 42.4° | 176.7° |
C2 | C1 | H11 | H12A | 112.7° | 123.7° |
C1 | C2 | C3 | O3 | 174.3° | 121.4° |
C1 | C2 | C3 | H2 | 154.5° | 122.1° |
C1 | C2 | O3 | H2 | 129.1° | 117.7° |
C1 | C2 | O3 | HO3 | 55.6° | 154.3° |
C1 | C2 | C3 | N1 | 172.1° | 59.9° |
C1 | C2 | C3 | H31 | 67.9° | 60.0° |
C1 | C2 | C3 | H32 | 52.3° | 178.8° |
H11 | C1 | C2 | C3 | 63.8° | 180.0° |
H11 | C1 | C2 | O3 | 121.5° | 58.0° |
H11 | C1 | C2 | H2 | 77.6° | 57.9° |
H12A | C1 | C2 | C3 | 65.9° | 57.4° |
H12A | C1 | C2 | O3 | 108.8° | 179.3° |
H12A | C1 | C2 | H2 | 152.7° | 64.7° |
C3 | C2 | O3 | H2 | 57.3° | 118.2° |
C3 | C2 | O3 | HO3 | 130.8° | 81.5° |
C2 | C3 | N1 | H31 | 120.0° | 120.9° |
C2 | C3 | N1 | H32 | 119.9° | 122.0° |
C2 | C3 | H31 | H32 | 119.9° | 120.3° |
C2 | C3 | N1 | C12 | 176.9° | 179.1° |
C2 | C3 | N1 | HN1 | 56.9° | 58.7° |
O3 | C2 | C3 | N1 | 2.1° | 178.7° |
O3 | C2 | C3 | H31 | 117.9° | 61.4° |
O3 | C2 | C3 | H32 | 122.0° | 57.4° |
H2 | C2 | O3 | HO3 | 73.5° | 36.6° |
H2 | C2 | C3 | N1 | 33.3° | 62.2° |
H2 | C2 | C3 | H31 | 86.7° | 177.9° |
H2 | C2 | C3 | H32 | 153.2° | 59.1° |
N1 | C3 | H31 | H32 | 119.9° | 118.0° |
C3 | N1 | C12 | HN1 | 120.0° | 121.1° |
C3 | N1 | C12 | C14 | 46.4° | 58.9° |
C3 | N1 | C12 | C13 | 83.7° | 178.9° |
C3 | N1 | C12 | H12 | 154.7° | 60.1° |
H31 | C3 | N1 | C12 | 63.1° | 60.0° |
H31 | C3 | N1 | HN1 | 176.8° | 179.6° |
H32 | C3 | N1 | C12 | 57.0° | 57.1° |
H32 | C3 | N1 | HN1 | 63.0° | 63.3° |
N1 | C12 | C14 | C13 | 125.9° | 120.5° |
N1 | C12 | C14 | H12 | 114.1° | 118.1° |
N1 | C12 | C13 | H12 | 117.1° | 117.9° |
N1 | C12 | C14 | H141 | 137.8° | 179.0° |
N1 | C12 | C14 | H142 | 17.8° | 60.4° |
N1 | C12 | C14 | H143 | 102.3° | 59.1° |
N1 | C12 | C13 | H131 | 73.8° | 58.9° |
N1 | C12 | C13 | H132 | 166.2° | 178.9° |
N1 | C12 | C13 | H133 | 46.1° | 60.6° |
HN1 | N1 | C12 | C14 | 166.4° | 180.0° |
HN1 | N1 | C12 | C13 | 36.4° | 57.8° |
HN1 | N1 | C12 | H12 | 85.3° | 61.0° |
C14 | C12 | C13 | H12 | 109.5° | 121.5° |
C12 | C14 | H141 | H142 | 120.0° | 122.4° |
C12 | C14 | H141 | H143 | 120.0° | 121.5° |
C12 | C14 | H142 | H143 | 120.0° | 121.4° |
C14 | C12 | C13 | H131 | 152.8° | 179.5° |
C14 | C12 | C13 | H132 | 32.8° | 60.5° |
C14 | C12 | C13 | H133 | 87.3° | 60.0° |
C13 | C12 | C14 | H141 | 96.4° | 60.5° |
C13 | C12 | C14 | H142 | 143.6° | 60.1° |
C13 | C12 | C14 | H143 | 23.6° | 179.6° |
C12 | C13 | H131 | H132 | 120.0° | 121.6° |
C12 | C13 | H131 | H133 | 120.0° | 121.9° |
C12 | C13 | H132 | H133 | 120.0° | 122.4° |
H12 | C12 | C14 | H141 | 23.6° | 61.0° |
H12 | C12 | C14 | H142 | 96.4° | 178.5° |
H12 | C12 | C14 | H143 | 143.6° | 59.0° |
H12 | C12 | C13 | H131 | 43.3° | 59.0° |
H12 | C12 | C13 | H132 | 76.7° | 61.0° |
H12 | C12 | C13 | H133 | 163.2° | 178.5° |
H141 | C14 | H142 | H143 | 120.0° | 116.5° |
H131 | C13 | H132 | H133 | 120.0° | 116.0° |