L02
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
N1 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.02Å | |
N3 | C4 | doub | 1.32Å | 1.31Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
C4 | C21 | sing | 1.48Å | 1.48Å | Aromatic |
C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C7 | sing | 1.51Å | 1.49Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | C15 | sing | 1.53Å | 1.53Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
C8 | C10 | sing | 1.53Å | 1.54Å | |
C8 | H8C1 | sing | 1.09Å | 1.12Å | |
C8 | H8C2 | sing | 1.09Å | 1.12Å | |
C10 | N12 | sing | 1.47Å | 1.47Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
N12 | C13 | sing | 1.47Å | 1.48Å | |
N12 | H12 | sing | 1.01Å | 1.02Å | |
C13 | C15 | sing | 1.53Å | 1.54Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.11Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
C20 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C26 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C26 | CL1 | sing | 1.74Å | 1.74Å | |
C28 | H28 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | N1 | C6 | 107.6° | 108.1° |
N3 | N1 | H1 | 126.2° | 125.9° |
N1 | N3 | C4 | 108.7° | 108.1° |
C6 | N1 | H1 | 126.2° | 125.9° |
N1 | C6 | C5 | 109.4° | 108.0° |
N1 | C6 | C7 | 121.3° | 126.0° |
N3 | C4 | C5 | 108.1° | 107.9° |
N3 | C4 | C21 | 123.4° | 126.1° |
C5 | C4 | C21 | 128.5° | 126.0° |
C4 | C5 | C6 | 106.2° | 107.9° |
C4 | C5 | H5 | 126.9° | 126.0° |
C4 | C21 | C20 | 122.5° | 120.1° |
C4 | C21 | C22 | 116.6° | 120.1° |
C6 | C5 | H5 | 126.9° | 126.1° |
C5 | C6 | C7 | 129.3° | 126.1° |
C6 | C7 | C8 | 114.3° | 109.6° |
C6 | C7 | C15 | 110.0° | 109.6° |
C6 | C7 | H7 | 106.8° | 109.6° |
C8 | C7 | C15 | 111.8° | 108.9° |
C8 | C7 | H7 | 106.8° | 109.5° |
C7 | C8 | C10 | 107.8° | 109.2° |
C7 | C8 | H8C1 | 112.8° | 109.5° |
C7 | C8 | H8C2 | 112.8° | 109.5° |
C15 | C7 | H7 | 106.7° | 109.6° |
C7 | C15 | C13 | 107.5° | 109.2° |
C7 | C15 | H151 | 112.9° | 109.5° |
C7 | C15 | H152 | 112.9° | 109.5° |
C10 | C8 | H8C1 | 112.9° | 109.5° |
C10 | C8 | H8C2 | 112.8° | 109.5° |
C8 | C10 | N12 | 109.3° | 109.8° |
C8 | C10 | H101 | 112.3° | 109.4° |
C8 | C10 | H102 | 112.3° | 109.5° |
H8C1 | C8 | H8C2 | 97.6° | 109.6° |
N12 | C10 | H101 | 112.3° | 109.4° |
N12 | C10 | H102 | 112.3° | 109.4° |
C10 | N12 | C13 | 108.6° | 107.3° |
C10 | N12 | H12 | 112.6° | 106.7° |
H101 | C10 | H102 | 98.2° | 109.3° |
C13 | N12 | H12 | 112.5° | 106.7° |
N12 | C13 | C15 | 109.3° | 109.8° |
N12 | C13 | H131 | 112.3° | 109.4° |
N12 | C13 | H132 | 112.3° | 109.4° |
C15 | C13 | H131 | 112.3° | 109.4° |
C15 | C13 | H132 | 112.3° | 109.4° |
C13 | C15 | H151 | 113.0° | 109.5° |
C13 | C15 | H152 | 112.9° | 109.6° |
H131 | C13 | H132 | 98.1° | 109.3° |
H151 | C15 | H152 | 97.5° | 109.5° |
C21 | C20 | C28 | 118.1° | 119.9° |
C21 | C20 | H20 | 121.0° | 120.1° |
C20 | C21 | C22 | 120.9° | 119.8° |
C28 | C20 | H20 | 120.9° | 120.0° |
C20 | C28 | C26 | 120.7° | 120.1° |
C20 | C28 | H28 | 119.6° | 120.0° |
C21 | C22 | C24 | 120.2° | 119.9° |
C21 | C22 | H22 | 119.9° | 120.0° |
C24 | C22 | H22 | 119.9° | 120.0° |
C22 | C24 | C26 | 119.8° | 120.1° |
C22 | C24 | H24 | 120.1° | 120.0° |
C26 | C24 | H24 | 120.1° | 120.0° |
C24 | C26 | C28 | 120.2° | 120.2° |
C24 | C26 | CL1 | 118.6° | 119.9° |
C28 | C26 | CL1 | 121.2° | 119.9° |
C26 | C28 | H28 | 119.7° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | N1 | C6 | H1 | 180.0° | 179.8° |
N1 | N3 | C4 | C5 | 0.3° | 0.4° |
N1 | N3 | C4 | C21 | 178.6° | 179.9° |
N3 | N1 | C6 | C5 | 0.3° | 0.2° |
N3 | N1 | C6 | C7 | 179.0° | 179.8° |
C6 | N1 | N3 | C4 | 0.4° | 0.4° |
N1 | C6 | C5 | C4 | 0.1° | 0.0° |
N1 | C6 | C5 | C7 | 179.2° | 180.0° |
N1 | C6 | C5 | H5 | 179.8° | 180.0° |
N1 | C6 | C7 | C8 | 171.2° | 30.0° |
N1 | C6 | C7 | C15 | 62.1° | 89.5° |
N1 | C6 | C7 | H7 | 53.4° | 150.2° |
H1 | N1 | N3 | C4 | 179.6° | 179.8° |
H1 | N1 | C6 | C5 | 179.7° | 180.0° |
H1 | N1 | C6 | C7 | 1.0° | 0.0° |
N3 | C4 | C5 | C21 | 178.8° | 179.7° |
N3 | C4 | C5 | C6 | 0.1° | 0.3° |
N3 | C4 | C5 | H5 | 179.9° | 179.8° |
N3 | C4 | C21 | C20 | 151.2° | 40.0° |
N3 | C4 | C21 | C22 | 29.4° | 139.9° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 179.1° | 180.0° |
C5 | C4 | C21 | C20 | 30.2° | 140.4° |
C5 | C4 | C21 | C22 | 149.2° | 39.7° |
C21 | C4 | C5 | C6 | 178.7° | 180.0° |
C21 | C4 | C5 | H5 | 1.3° | 0.1° |
C4 | C21 | C20 | C22 | 179.3° | 179.9° |
C4 | C21 | C20 | C28 | 179.1° | 180.0° |
C4 | C21 | C20 | H20 | 1.0° | 0.0° |
C4 | C21 | C22 | C24 | 179.4° | 179.7° |
C4 | C21 | C22 | H22 | 0.6° | 0.1° |
C5 | C6 | C7 | C8 | 7.9° | 150.0° |
C5 | C6 | C7 | C15 | 118.8° | 90.5° |
C5 | C6 | C7 | H7 | 125.8° | 29.8° |
H5 | C5 | C6 | C7 | 1.0° | 0.0° |
C6 | C7 | C8 | C15 | 125.8° | 119.9° |
C6 | C7 | C8 | H7 | 117.9° | 120.2° |
C6 | C7 | C15 | H7 | 115.5° | 120.3° |
C6 | C7 | C8 | C10 | 177.4° | 175.4° |
C6 | C7 | C8 | H8C1 | 52.1° | 64.6° |
C6 | C7 | C8 | H8C2 | 57.4° | 55.5° |
C6 | C7 | C15 | C13 | 175.1° | 175.4° |
C6 | C7 | C15 | H151 | 59.6° | 55.5° |
C6 | C7 | C15 | H152 | 49.9° | 64.6° |
C8 | C7 | C15 | H7 | 116.4° | 119.8° |
C7 | C8 | C10 | H8C1 | 125.2° | 119.9° |
C7 | C8 | C10 | H8C2 | 125.2° | 119.9° |
C7 | C8 | H8C1 | H8C2 | 118.8° | 120.1° |
C7 | C8 | C10 | N12 | 60.3° | 61.4° |
C7 | C8 | C10 | H101 | 64.9° | 58.7° |
C7 | C8 | C10 | H102 | 174.4° | 178.5° |
C8 | C7 | C15 | C13 | 56.8° | 55.5° |
C8 | C7 | C15 | H151 | 68.5° | 64.4° |
C8 | C7 | C15 | H152 | 178.0° | 175.5° |
C15 | C7 | C8 | C10 | 56.9° | 55.5° |
C15 | C7 | C8 | H8C1 | 177.9° | 175.5° |
C15 | C7 | C8 | H8C2 | 68.4° | 64.4° |
C7 | C15 | C13 | N12 | 60.0° | 61.4° |
C7 | C15 | C13 | H151 | 125.3° | 119.9° |
C7 | C15 | C13 | H152 | 125.2° | 119.9° |
C7 | C15 | C13 | H131 | 174.7° | 58.7° |
C7 | C15 | C13 | H132 | 65.3° | 178.5° |
C7 | C15 | H151 | H152 | 118.9° | 120.1° |
H7 | C7 | C8 | C10 | 59.5° | 64.4° |
H7 | C7 | C8 | H8C1 | 65.7° | 55.6° |
H7 | C7 | C8 | H8C2 | 175.2° | 175.7° |
H7 | C7 | C15 | C13 | 59.6° | 64.3° |
H7 | C7 | C15 | H151 | 175.1° | 175.8° |
H7 | C7 | C15 | H152 | 65.6° | 55.7° |
C10 | C8 | H8C1 | H8C2 | 118.8° | 120.1° |
C8 | C10 | N12 | H101 | 125.2° | 120.1° |
C8 | C10 | N12 | H102 | 125.3° | 120.2° |
C8 | C10 | H101 | H102 | 118.2° | 119.9° |
C8 | C10 | N12 | C13 | 65.7° | 65.6° |
C8 | C10 | N12 | H12 | 169.1° | 179.7° |
H8C1 | C8 | C10 | N12 | 174.4° | 178.7° |
H8C1 | C8 | C10 | H101 | 60.3° | 61.2° |
H8C1 | C8 | C10 | H102 | 49.2° | 58.6° |
H8C2 | C8 | C10 | N12 | 64.9° | 58.5° |
H8C2 | C8 | C10 | H101 | 169.8° | 178.6° |
H8C2 | C8 | C10 | H102 | 60.3° | 61.6° |
N12 | C10 | H101 | H102 | 118.2° | 119.8° |
C10 | N12 | C13 | H12 | 125.3° | 114.1° |
C10 | N12 | C13 | C15 | 65.7° | 65.6° |
C10 | N12 | C13 | H131 | 169.0° | 54.5° |
C10 | N12 | C13 | H132 | 59.6° | 174.3° |
H101 | C10 | N12 | C13 | 59.6° | 54.5° |
H101 | C10 | N12 | H12 | 65.7° | 59.6° |
H102 | C10 | N12 | C13 | 169.1° | 174.2° |
H102 | C10 | N12 | H12 | 43.8° | 60.2° |
N12 | C13 | C15 | H131 | 125.3° | 120.1° |
N12 | C13 | C15 | H132 | 125.3° | 120.1° |
N12 | C13 | H131 | H132 | 118.2° | 119.8° |
N12 | C13 | C15 | H151 | 65.2° | 58.5° |
N12 | C13 | C15 | H152 | 174.7° | 178.7° |
H12 | N12 | C13 | C15 | 169.0° | 179.7° |
H12 | N12 | C13 | H131 | 43.8° | 59.6° |
H12 | N12 | C13 | H132 | 65.7° | 60.2° |
C15 | C13 | H131 | H132 | 118.2° | 119.8° |
C13 | C15 | H151 | H152 | 118.9° | 120.2° |
H131 | C13 | C15 | H151 | 60.0° | 178.6° |
H131 | C13 | C15 | H152 | 49.5° | 61.2° |
H132 | C13 | C15 | H151 | 169.5° | 61.6° |
H132 | C13 | C15 | H152 | 60.0° | 58.6° |
C21 | C20 | C28 | H20 | 180.0° | 180.0° |
C20 | C21 | C22 | C24 | 0.1° | 0.4° |
C20 | C21 | C22 | H22 | 179.9° | 180.0° |
C21 | C20 | C28 | C26 | 0.4° | 0.1° |
C21 | C20 | C28 | H28 | 179.6° | 180.0° |
C28 | C20 | C21 | C22 | 0.3° | 0.1° |
C20 | C28 | C26 | C24 | 0.2° | 0.4° |
C20 | C28 | C26 | H28 | 180.0° | 179.9° |
C20 | C28 | C26 | CL1 | 179.3° | 180.0° |
H20 | C20 | C21 | C22 | 179.7° | 179.9° |
H20 | C20 | C28 | C26 | 179.6° | 179.9° |
H20 | C20 | C28 | H28 | 0.4° | 0.0° |
C21 | C22 | C24 | H22 | 180.0° | 179.6° |
C21 | C22 | C24 | C26 | 0.3° | 0.7° |
C21 | C22 | C24 | H24 | 179.7° | 180.0° |
C22 | C24 | C26 | H24 | 180.0° | 179.4° |
C22 | C24 | C26 | C28 | 0.2° | 0.7° |
C22 | C24 | C26 | CL1 | 179.6° | 179.7° |
H22 | C22 | C24 | C26 | 179.7° | 179.7° |
H22 | C22 | C24 | H24 | 0.3° | 0.3° |
C24 | C26 | C28 | CL1 | 179.4° | 179.6° |
C24 | C26 | C28 | H28 | 179.8° | 179.7° |
H24 | C24 | C26 | C28 | 179.8° | 180.0° |
H24 | C24 | C26 | CL1 | 0.4° | 0.4° |
CL1 | C26 | C28 | H28 | 0.7° | 0.1° |