007
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.55Å | 1.52Å | |
C1 | C3 | sing | 1.54Å | 1.55Å | |
C1 | H1C1 | sing | 1.09Å | 1.11Å | |
C1 | H1C2 | sing | 1.09Å | 1.12Å | |
C2 | C4 | sing | 1.55Å | 1.52Å | |
C2 | H2C1 | sing | 1.09Å | 1.12Å | |
C2 | H2C2 | sing | 1.09Å | 1.12Å | |
C3 | C5 | sing | 1.54Å | 1.55Å | |
C3 | C6 | sing | 1.51Å | 1.59Å | |
C3 | C12 | sing | 1.53Å | 1.56Å | |
C4 | C5 | sing | 1.54Å | 1.53Å | |
C4 | H4C1 | sing | 1.09Å | 1.11Å | |
C4 | H4C2 | sing | 1.09Å | 1.11Å | |
C5 | H5C1 | sing | 1.09Å | 1.11Å | |
C5 | H5C2 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
C6 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
C7 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | N13 | sing | 1.47Å | 1.47Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
N13 | H131 | sing | 1.01Å | 1.02Å | |
N13 | H132 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 107.8° | 104.2° |
C2 | C1 | H1C1 | 112.8° | 110.5° |
C2 | C1 | H1C2 | 112.8° | 110.5° |
C1 | C2 | C4 | 106.9° | 102.7° |
C1 | C2 | H2C1 | 113.2° | 110.7° |
C1 | C2 | H2C2 | 113.2° | 110.8° |
C3 | C1 | H1C1 | 112.8° | 110.5° |
C3 | C1 | H1C2 | 112.8° | 110.5° |
C1 | C3 | C5 | 102.9° | 106.6° |
C1 | C3 | C6 | 113.8° | 110.1° |
C1 | C3 | C12 | 107.9° | 110.0° |
H1C1 | C1 | H1C2 | 97.6° | 110.5° |
C4 | C2 | H2C1 | 113.2° | 110.7° |
C4 | C2 | H2C2 | 113.2° | 110.8° |
C2 | C4 | C5 | 107.0° | 104.2° |
C2 | C4 | H4C1 | 113.1° | 110.5° |
C2 | C4 | H4C2 | 113.1° | 110.5° |
H2C1 | C2 | H2C2 | 97.3° | 110.8° |
C5 | C3 | C6 | 110.0° | 110.1° |
C5 | C3 | C12 | 111.3° | 110.1° |
C3 | C5 | C4 | 108.3° | 106.6° |
C3 | C5 | H5C1 | 112.6° | 110.1° |
C3 | C5 | H5C2 | 112.7° | 110.0° |
C6 | C3 | C12 | 110.7° | 110.0° |
C3 | C6 | C7 | 120.1° | 120.0° |
C3 | C6 | C8 | 122.3° | 120.0° |
C3 | C12 | N13 | 115.0° | 109.5° |
C3 | C12 | H121 | 110.2° | 109.4° |
C3 | C12 | H122 | 110.2° | 109.4° |
C5 | C4 | H4C1 | 113.1° | 110.5° |
C5 | C4 | H4C2 | 113.2° | 110.5° |
C4 | C5 | H5C1 | 112.7° | 110.1° |
C4 | C5 | H5C2 | 112.6° | 110.0° |
H4C1 | C4 | H4C2 | 97.3° | 110.5° |
H5C1 | C5 | H5C2 | 97.8° | 110.0° |
C7 | C6 | C8 | 117.6° | 120.0° |
C6 | C7 | C9 | 120.8° | 120.0° |
C6 | C7 | H7 | 119.6° | 120.0° |
C6 | C8 | C10 | 121.3° | 120.0° |
C6 | C8 | H8 | 119.4° | 120.0° |
C9 | C7 | H7 | 119.6° | 120.0° |
C7 | C9 | C11 | 120.3° | 120.0° |
C7 | C9 | H9 | 119.9° | 120.0° |
C10 | C8 | H8 | 119.3° | 120.0° |
C8 | C10 | C11 | 119.9° | 120.0° |
C8 | C10 | H10 | 120.1° | 120.0° |
C11 | C9 | H9 | 119.8° | 120.0° |
C9 | C11 | C10 | 120.1° | 120.0° |
C9 | C11 | H11 | 119.9° | 120.0° |
C11 | C10 | H10 | 120.1° | 120.0° |
C10 | C11 | H11 | 119.9° | 120.0° |
N13 | C12 | H121 | 110.2° | 109.5° |
N13 | C12 | H122 | 110.2° | 109.4° |
C12 | N13 | H131 | 103.3° | 106.7° |
C12 | N13 | H132 | 103.3° | 106.7° |
H121 | C12 | H122 | 100.0° | 109.5° |
H131 | N13 | H132 | 105.2° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | H1C1 | 125.3° | 118.7° |
C2 | C1 | C3 | H1C2 | 125.3° | 118.6° |
C2 | C1 | H1C1 | H1C2 | 118.7° | 122.6° |
C1 | C2 | C4 | H2C1 | 125.3° | 118.3° |
C1 | C2 | C4 | H2C2 | 125.3° | 118.4° |
C1 | C2 | H2C1 | H2C2 | 119.1° | 123.4° |
C2 | C1 | C3 | C5 | 26.9° | 23.6° |
C2 | C1 | C3 | C6 | 145.9° | 143.0° |
C2 | C1 | C3 | C12 | 90.8° | 95.7° |
C1 | C2 | C4 | C5 | 5.2° | 38.0° |
C1 | C2 | C4 | H4C1 | 120.1° | 80.7° |
C1 | C2 | C4 | H4C2 | 130.5° | 156.7° |
C3 | C1 | H1C1 | H1C2 | 118.8° | 122.6° |
C3 | C1 | C2 | C4 | 20.4° | 38.0° |
C3 | C1 | C2 | H2C1 | 145.7° | 156.2° |
C3 | C1 | C2 | H2C2 | 104.9° | 80.4° |
C1 | C3 | C5 | C6 | 121.6° | 119.3° |
C1 | C3 | C5 | C12 | 115.3° | 119.3° |
C1 | C3 | C6 | C12 | 121.7° | 121.4° |
C1 | C3 | C5 | C4 | 23.6° | 0.0° |
C1 | C3 | C5 | H5C1 | 148.9° | 119.3° |
C1 | C3 | C5 | H5C2 | 101.6° | 119.3° |
C1 | C3 | C6 | C7 | 30.5° | 26.9° |
C1 | C3 | C6 | C8 | 149.5° | 152.8° |
C1 | C3 | C12 | N13 | 115.1° | 174.7° |
C1 | C3 | C12 | H121 | 119.7° | 65.3° |
C1 | C3 | C12 | H122 | 10.2° | 54.7° |
H1C1 | C1 | C2 | C4 | 145.7° | 80.7° |
H1C1 | C1 | C2 | H2C1 | 89.0° | 37.6° |
H1C1 | C1 | C2 | H2C2 | 20.4° | 160.9° |
H1C1 | C1 | C3 | C5 | 152.2° | 95.1° |
H1C1 | C1 | C3 | C6 | 88.8° | 24.3° |
H1C1 | C1 | C3 | C12 | 34.4° | 145.6° |
H1C2 | C1 | C2 | C4 | 104.9° | 156.6° |
H1C2 | C1 | C2 | H2C1 | 20.4° | 85.1° |
H1C2 | C1 | C2 | H2C2 | 129.9° | 38.3° |
H1C2 | C1 | C3 | C5 | 98.4° | 142.2° |
H1C2 | C1 | C3 | C6 | 20.7° | 98.4° |
H1C2 | C1 | C3 | C12 | 143.9° | 23.0° |
C4 | C2 | H2C1 | H2C2 | 119.1° | 123.3° |
C2 | C4 | C5 | C3 | 11.9° | 23.7° |
C2 | C4 | C5 | H4C1 | 125.2° | 118.7° |
C2 | C4 | C5 | H4C2 | 125.2° | 118.7° |
C2 | C4 | H4C1 | H4C2 | 119.1° | 122.6° |
C2 | C4 | C5 | H5C1 | 137.2° | 95.7° |
C2 | C4 | C5 | H5C2 | 113.4° | 142.9° |
H2C1 | C2 | C4 | C5 | 130.5° | 156.2° |
H2C1 | C2 | C4 | H4C1 | 5.2° | 37.6° |
H2C1 | C2 | C4 | H4C2 | 104.3° | 85.1° |
H2C2 | C2 | C4 | C5 | 120.1° | 80.4° |
H2C2 | C2 | C4 | H4C1 | 114.7° | 160.9° |
H2C2 | C2 | C4 | H4C2 | 5.2° | 38.3° |
C5 | C3 | C6 | C12 | 123.4° | 121.4° |
C3 | C5 | C4 | H5C1 | 125.3° | 119.3° |
C3 | C5 | C4 | H5C2 | 125.3° | 119.3° |
C3 | C5 | C4 | H4C1 | 137.2° | 95.0° |
C3 | C5 | C4 | H4C2 | 113.3° | 142.3° |
C3 | C5 | H5C1 | H5C2 | 118.6° | 121.4° |
C5 | C3 | C6 | C7 | 145.4° | 144.1° |
C5 | C3 | C6 | C8 | 34.7° | 35.6° |
C5 | C3 | C12 | N13 | 132.8° | 57.5° |
C5 | C3 | C12 | H121 | 7.5° | 177.6° |
C5 | C3 | C12 | H122 | 102.0° | 62.4° |
C6 | C3 | C5 | C4 | 145.3° | 119.3° |
C6 | C3 | C5 | H5C1 | 89.4° | 121.3° |
C6 | C3 | C5 | H5C2 | 20.0° | 0.0° |
C3 | C6 | C7 | C8 | 179.9° | 179.7° |
C3 | C6 | C7 | C9 | 179.9° | 180.0° |
C3 | C6 | C7 | H7 | 0.1° | 0.1° |
C3 | C6 | C8 | C10 | 180.0° | 179.8° |
C3 | C6 | C8 | H8 | 0.0° | 0.3° |
C6 | C3 | C12 | N13 | 10.1° | 63.9° |
C6 | C3 | C12 | H121 | 115.2° | 56.1° |
C6 | C3 | C12 | H122 | 135.3° | 176.1° |
C12 | C3 | C5 | C4 | 91.6° | 119.3° |
C12 | C3 | C5 | H5C1 | 33.6° | 0.1° |
C12 | C3 | C5 | H5C2 | 143.1° | 121.4° |
C12 | C3 | C6 | C7 | 91.1° | 94.4° |
C12 | C3 | C6 | C8 | 88.8° | 85.9° |
C3 | C12 | N13 | H121 | 125.3° | 120.0° |
C3 | C12 | N13 | H122 | 125.3° | 119.9° |
C3 | C12 | H121 | H122 | 116.0° | 120.0° |
C3 | C12 | N13 | H131 | 81.9° | 173.9° |
C3 | C12 | N13 | H132 | 168.6° | 72.4° |
C5 | C4 | H4C1 | H4C2 | 119.1° | 122.6° |
C4 | C5 | H5C1 | H5C2 | 118.6° | 121.4° |
H4C1 | C4 | C5 | H5C1 | 97.6° | 145.6° |
H4C1 | C4 | C5 | H5C2 | 11.8° | 24.2° |
H4C2 | C4 | C5 | H5C1 | 11.9° | 23.0° |
H4C2 | C4 | C5 | H5C2 | 121.4° | 98.4° |
C6 | C7 | C9 | H7 | 180.0° | 180.0° |
C7 | C6 | C8 | C10 | 0.1° | 0.5° |
C7 | C6 | C8 | H8 | 179.9° | 180.0° |
C6 | C7 | C9 | C11 | 0.1° | 0.0° |
C6 | C7 | C9 | H9 | 179.9° | 180.0° |
C8 | C6 | C7 | C9 | 0.0° | 0.3° |
C8 | C6 | C7 | H7 | 180.0° | 179.7° |
C6 | C8 | C10 | H8 | 180.0° | 179.5° |
C6 | C8 | C10 | C11 | 0.1° | 0.4° |
C6 | C8 | C10 | H10 | 179.9° | 179.7° |
C7 | C9 | C11 | H9 | 180.0° | 180.0° |
C7 | C9 | C11 | C10 | 0.1° | 0.1° |
C7 | C9 | C11 | H11 | 179.9° | 180.0° |
H7 | C7 | C9 | C11 | 179.9° | 180.0° |
H7 | C7 | C9 | H9 | 0.1° | 0.0° |
C8 | C10 | C11 | C9 | 0.0° | 0.1° |
C8 | C10 | C11 | H10 | 180.0° | 179.8° |
C8 | C10 | C11 | H11 | 180.0° | 179.8° |
H8 | C8 | C10 | C11 | 179.9° | 180.0° |
H8 | C8 | C10 | H10 | 0.1° | 0.2° |
C9 | C11 | C10 | H11 | 180.0° | 180.0° |
C9 | C11 | C10 | H10 | 180.0° | 180.0° |
H9 | C9 | C11 | C10 | 179.9° | 180.0° |
H9 | C9 | C11 | H11 | 0.1° | 0.0° |
H10 | C10 | C11 | H11 | 0.0° | 0.0° |
N13 | C12 | H121 | H122 | 116.0° | 120.0° |
C12 | N13 | H131 | H132 | 108.1° | 113.7° |
H121 | C12 | N13 | H131 | 43.4° | 66.1° |
H121 | C12 | N13 | H132 | 66.1° | 47.6° |
H122 | C12 | N13 | H131 | 152.8° | 53.9° |
H122 | C12 | N13 | H132 | 43.3° | 167.7° |