CJ6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C15 | sing | 1.53Å | 1.51Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C15 | N14 | sing | 1.46Å | 1.43Å | |
N14 | C13 | sing | 1.39Å | 1.43Å | |
C07 | C06 | sing | 1.53Å | 1.52Å | |
C07 | N02 | sing | 1.47Å | 1.39Å | |
C06 | N05 | sing | 1.47Å | 1.38Å | |
C01 | N02 | sing | 1.47Å | 1.24Å | |
C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
N02 | C03 | sing | 1.47Å | 1.39Å | |
C13 | N12 | sing | 1.33Å | 1.35Å | Aromatic |
N05 | C08 | sing | 1.39Å | 1.44Å | |
N05 | C04 | sing | 1.47Å | 1.38Å | |
C08 | N09 | doub | 1.33Å | 1.35Å | Aromatic |
N12 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
C03 | C04 | sing | 1.53Å | 1.52Å | |
N09 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.43Å | |
C15 | H1 | sing | 1.09Å | 1.10Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C03 | H11 | sing | 1.09Å | 1.10Å | |
C03 | H12 | sing | 1.09Å | 1.10Å | |
C04 | H13 | sing | 1.09Å | 1.10Å | |
C04 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
N11 | H19 | sing | 0.97Å | 1.00Å | |
N11 | H20 | sing | 0.97Å | 1.00Å | |
N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C15 | 59.9° | 60.0° |
C17 | C16 | C15 | 59.8° | 60.0° |
C17 | C16 | H2 | 120.1° | 117.5° |
C17 | C16 | H3 | 120.0° | 117.5° |
C16 | C17 | H4 | 120.0° | 117.5° |
C16 | C17 | H5 | 120.0° | 117.5° |
C17 | C15 | C16 | 60.4° | 60.0° |
C17 | C15 | N14 | 116.4° | 117.5° |
C17 | C15 | H1 | 116.0° | 117.5° |
C15 | C17 | H4 | 120.0° | 117.5° |
C15 | C17 | H5 | 120.0° | 117.5° |
C16 | C15 | N14 | 118.0° | 117.5° |
C16 | C15 | H1 | 116.0° | 117.5° |
C15 | C16 | H2 | 120.1° | 117.5° |
C15 | C16 | H3 | 120.0° | 117.5° |
C15 | N14 | C13 | 116.6° | 120.0° |
N14 | C15 | H1 | 117.6° | 115.6° |
C15 | N14 | H21 | 107.6° | 120.0° |
N14 | C13 | C18 | 118.7° | 120.5° |
N14 | C13 | N12 | 121.9° | 120.5° |
C13 | N14 | H21 | 107.7° | 120.0° |
C06 | C07 | N02 | 109.7° | 109.4° |
C07 | C06 | N05 | 114.4° | 109.4° |
C07 | C06 | H15 | 108.2° | 109.4° |
C07 | C06 | H16 | 108.2° | 109.4° |
C06 | C07 | H17 | 109.4° | 109.5° |
C06 | C07 | H18 | 109.4° | 109.5° |
C07 | N02 | C01 | 109.9° | 111.0° |
C07 | N02 | C03 | 110.6° | 110.9° |
N02 | C07 | H17 | 109.4° | 109.5° |
N02 | C07 | H18 | 109.4° | 109.5° |
C06 | N05 | C08 | 115.2° | 111.0° |
C06 | N05 | C04 | 115.0° | 110.9° |
N05 | C06 | H15 | 108.2° | 109.5° |
N05 | C06 | H16 | 108.2° | 109.6° |
C01 | N02 | C03 | 111.1° | 110.9° |
N02 | C01 | H7 | 109.5° | 109.5° |
N02 | C01 | H8 | 109.5° | 109.5° |
N02 | C01 | H9 | 109.4° | 109.5° |
C13 | C18 | C08 | 119.5° | 118.4° |
C18 | C13 | N12 | 119.3° | 119.1° |
C13 | C18 | H6 | 120.3° | 120.8° |
C18 | C08 | N05 | 118.2° | 120.4° |
C18 | C08 | N09 | 119.4° | 119.2° |
C08 | C18 | H6 | 120.2° | 120.8° |
N02 | C03 | C04 | 111.2° | 109.3° |
N02 | C03 | H11 | 109.0° | 109.5° |
N02 | C03 | H12 | 109.1° | 109.5° |
C13 | N12 | C10 | 120.4° | 120.8° |
C08 | N05 | C04 | 118.0° | 111.0° |
N05 | C08 | N09 | 122.4° | 120.4° |
N05 | C04 | C03 | 114.5° | 109.3° |
N05 | C04 | H13 | 108.2° | 109.5° |
N05 | C04 | H14 | 108.2° | 109.5° |
C08 | N09 | C10 | 120.2° | 120.7° |
N12 | C10 | N09 | 121.2° | 121.8° |
N12 | C10 | N11 | 118.9° | 119.1° |
C04 | C03 | H11 | 109.1° | 109.5° |
C04 | C03 | H12 | 109.0° | 109.5° |
C03 | C04 | H13 | 108.2° | 109.5° |
C03 | C04 | H14 | 108.2° | 109.5° |
N09 | C10 | N11 | 119.9° | 119.1° |
C10 | N11 | H19 | 109.5° | 120.0° |
C10 | N11 | H20 | 109.5° | 120.0° |
H2 | C16 | H3 | 109.5° | 115.5° |
H4 | C17 | H5 | 109.5° | 115.6° |
H7 | C01 | H8 | 109.5° | 109.5° |
H7 | C01 | H9 | 109.4° | 109.5° |
H8 | C01 | H9 | 109.5° | 109.4° |
H11 | C03 | H12 | 109.5° | 109.5° |
H13 | C04 | H14 | 109.4° | 109.5° |
H15 | C06 | H16 | 109.5° | 109.5° |
H17 | C07 | H18 | 109.5° | 109.5° |
H19 | N11 | H20 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C15 | H4 | 109.4° | 107.5° |
C16 | C17 | C15 | H5 | 109.4° | 107.5° |
C17 | C16 | C15 | H2 | 109.4° | 107.5° |
C17 | C16 | C15 | H3 | 109.4° | 107.6° |
C16 | C17 | C15 | N14 | 108.7° | 107.5° |
C16 | C17 | C15 | H1 | 106.5° | 107.5° |
C17 | C16 | H2 | H3 | 144.8° | 145.7° |
C16 | C17 | H4 | H5 | 144.8° | 145.7° |
C17 | C15 | N14 | H1 | 144.3° | 145.7° |
C17 | C15 | N14 | C13 | 165.9° | 136.3° |
C15 | C17 | H4 | H5 | 144.8° | 145.6° |
C17 | C15 | N14 | H21 | 73.1° | 43.7° |
C16 | C15 | N14 | H1 | 146.9° | 145.7° |
C16 | C15 | N14 | C13 | 97.1° | 155.1° |
C15 | C16 | H2 | H3 | 144.9° | 145.6° |
C16 | C15 | N14 | H21 | 141.9° | 24.9° |
C15 | N14 | C13 | H21 | 121.0° | 180.0° |
C15 | N14 | C13 | C18 | 28.7° | 0.0° |
C15 | N14 | C13 | N12 | 150.8° | 180.0° |
N14 | C15 | C16 | H2 | 3.3° | 145.0° |
N14 | C15 | C16 | H3 | 144.5° | 0.1° |
N14 | C15 | C17 | H4 | 141.9° | 0.0° |
N14 | C15 | C17 | H5 | 0.7° | 145.0° |
N14 | C13 | C18 | N12 | 179.5° | 180.0° |
N14 | C13 | C18 | C08 | 180.0° | 179.7° |
N14 | C13 | N12 | C10 | 179.6° | 180.0° |
C13 | N14 | C15 | H1 | 49.8° | 9.4° |
N14 | C13 | C18 | H6 | 0.0° | 0.1° |
C06 | C07 | N02 | H17 | 120.0° | 120.0° |
C06 | C07 | N02 | H18 | 120.1° | 120.0° |
C07 | C06 | N05 | H15 | 120.7° | 119.9° |
C07 | C06 | N05 | H16 | 120.7° | 120.0° |
C06 | C07 | N02 | C01 | 176.6° | 176.8° |
C06 | C07 | N02 | C03 | 60.4° | 59.3° |
C07 | C06 | N05 | C08 | 175.0° | 176.8° |
C07 | C06 | N05 | C04 | 42.6° | 59.4° |
C07 | C06 | H15 | H16 | 117.7° | 120.0° |
C06 | C07 | H17 | H18 | 119.9° | 120.1° |
N02 | C07 | C06 | N05 | 52.4° | 58.4° |
C07 | N02 | C01 | C03 | 122.8° | 123.8° |
C07 | N02 | C03 | C04 | 58.7° | 59.4° |
C07 | N02 | C01 | H7 | 180.0° | 63.8° |
C07 | N02 | C01 | H8 | 60.0° | 56.3° |
C07 | N02 | C01 | H9 | 60.0° | 176.2° |
C07 | N02 | C03 | H11 | 61.5° | 60.6° |
C07 | N02 | C03 | H12 | 179.0° | 179.3° |
N02 | C07 | C06 | H15 | 68.3° | 178.4° |
N02 | C07 | C06 | H16 | 173.2° | 61.6° |
N02 | C07 | H17 | H18 | 119.9° | 120.0° |
C06 | N05 | C08 | C18 | 25.7° | 56.2° |
C06 | N05 | C08 | C04 | 141.1° | 123.8° |
C06 | N05 | C08 | N09 | 152.9° | 124.0° |
C06 | N05 | C04 | C03 | 40.3° | 59.4° |
C06 | N05 | C04 | H13 | 80.5° | 179.3° |
C06 | N05 | C04 | H14 | 161.0° | 60.6° |
N05 | C06 | H15 | H16 | 117.8° | 120.2° |
N05 | C06 | C07 | H17 | 67.6° | 178.4° |
N05 | C06 | C07 | H18 | 172.5° | 61.5° |
C01 | N02 | C03 | C04 | 178.9° | 176.8° |
N02 | C01 | H7 | H8 | 120.0° | 120.0° |
N02 | C01 | H7 | H9 | 120.0° | 120.0° |
N02 | C01 | H8 | H9 | 120.0° | 120.0° |
C01 | N02 | C03 | H11 | 60.8° | 63.2° |
C01 | N02 | C03 | H12 | 58.7° | 56.9° |
C01 | N02 | C07 | H17 | 63.4° | 56.9° |
C01 | N02 | C07 | H18 | 56.5° | 63.2° |
C13 | C18 | C08 | H6 | 180.0° | 179.8° |
C13 | C18 | C08 | N05 | 179.4° | 180.0° |
C13 | C18 | C08 | N09 | 0.7° | 0.3° |
C18 | C13 | N12 | C10 | 0.2° | 0.0° |
C18 | C13 | N14 | H21 | 149.6° | 180.0° |
C08 | C18 | C13 | N12 | 0.6° | 0.2° |
C18 | C08 | N05 | N09 | 178.6° | 179.8° |
C18 | C08 | N05 | C04 | 166.8° | 180.0° |
C18 | C08 | N09 | C10 | 0.5° | 0.0° |
N02 | C03 | C04 | N05 | 48.1° | 58.4° |
N02 | C03 | C04 | H11 | 120.2° | 120.0° |
N02 | C03 | C04 | H12 | 120.3° | 119.9° |
C03 | N02 | C01 | H7 | 57.3° | 60.0° |
C03 | N02 | C01 | H8 | 62.8° | 180.0° |
C03 | N02 | C01 | H9 | 177.2° | 60.0° |
N02 | C03 | H11 | H12 | 119.3° | 120.1° |
N02 | C03 | C04 | H13 | 72.7° | 178.4° |
N02 | C03 | C04 | H14 | 168.8° | 61.6° |
C03 | N02 | C07 | H17 | 59.6° | 179.3° |
C03 | N02 | C07 | H18 | 179.5° | 60.6° |
C13 | N12 | C10 | N09 | 0.1° | 0.2° |
C13 | N12 | C10 | N11 | 180.0° | 180.0° |
N12 | C13 | C18 | H6 | 179.4° | 179.9° |
N12 | C13 | N14 | H21 | 29.8° | 0.0° |
C08 | N05 | C04 | C03 | 178.5° | 176.8° |
N05 | C08 | N09 | C10 | 179.1° | 179.8° |
N05 | C08 | C18 | H6 | 0.6° | 0.2° |
C08 | N05 | C04 | H13 | 60.8° | 56.8° |
C08 | N05 | C04 | H14 | 57.8° | 63.2° |
C08 | N05 | C06 | H15 | 64.2° | 56.9° |
C08 | N05 | C06 | H16 | 54.3° | 63.2° |
C04 | N05 | C08 | N09 | 11.8° | 0.3° |
N05 | C04 | C03 | H13 | 120.8° | 119.9° |
N05 | C04 | C03 | H14 | 120.8° | 120.0° |
N05 | C04 | C03 | H11 | 72.2° | 61.5° |
N05 | C04 | C03 | H12 | 168.3° | 178.4° |
N05 | C04 | H13 | H14 | 117.7° | 120.1° |
C04 | N05 | C06 | H15 | 78.1° | 179.3° |
C04 | N05 | C06 | H16 | 163.3° | 60.6° |
C08 | N09 | C10 | N12 | 0.1° | 0.2° |
C08 | N09 | C10 | N11 | 179.8° | 180.0° |
N09 | C08 | C18 | H6 | 179.3° | 179.9° |
N12 | C10 | N09 | N11 | 179.9° | 179.8° |
N12 | C10 | N11 | H19 | 0.0° | 179.7° |
N12 | C10 | N11 | H20 | 120.0° | 0.3° |
C04 | C03 | H11 | H12 | 119.2° | 120.0° |
C03 | C04 | H13 | H14 | 117.7° | 120.1° |
N09 | C10 | N11 | H19 | 179.9° | 0.1° |
N09 | C10 | N11 | H20 | 59.9° | 180.0° |
C10 | N11 | H19 | H20 | 120.0° | 179.9° |
H1 | C15 | C16 | H2 | 144.1° | 0.0° |
H1 | C15 | C16 | H3 | 2.9° | 144.9° |
H1 | C15 | C17 | H4 | 2.9° | 145.0° |
H1 | C15 | C17 | H5 | 144.1° | 0.0° |
H1 | C15 | N14 | H21 | 71.2° | 170.6° |
H2 | C16 | C17 | H4 | 141.2° | 145.0° |
H2 | C16 | C17 | H5 | 0.0° | 0.0° |
H3 | C16 | C17 | H4 | 0.0° | 0.0° |
H3 | C16 | C17 | H5 | 141.2° | 145.1° |
H7 | C01 | H8 | H9 | 120.0° | 120.0° |
H11 | C03 | C04 | H13 | 167.1° | 58.4° |
H11 | C03 | C04 | H14 | 48.6° | 178.5° |
H12 | C03 | C04 | H13 | 47.6° | 61.7° |
H12 | C03 | C04 | H14 | 70.9° | 58.4° |
H15 | C06 | C07 | H17 | 171.7° | 61.7° |
H15 | C06 | C07 | H18 | 51.7° | 58.5° |
H16 | C06 | C07 | H17 | 53.1° | 58.3° |
H16 | C06 | C07 | H18 | 66.8° | 178.4° |