CXF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.58Å | |
C1 | C6 | sing | 1.53Å | 1.56Å | |
C1 | N8 | sing | 1.46Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.57Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.62Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.56Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
N8 | C7 | sing | 1.35Å | 1.35Å | |
N8 | HN8 | sing | 0.97Å | 1.02Å | |
C7 | O9 | doub | 1.21Å | 1.19Å | |
C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 106.8° | 109.5° |
C2 | C1 | N8 | 109.5° | 109.5° |
C2 | C1 | H1 | 110.2° | 109.4° |
C1 | C2 | C3 | 109.2° | 109.5° |
C1 | C2 | H21 | 112.3° | 109.5° |
C1 | C2 | H22 | 112.3° | 109.4° |
C6 | C1 | N8 | 106.2° | 109.5° |
C6 | C1 | H1 | 113.3° | 109.5° |
C1 | C6 | C5 | 110.8° | 109.5° |
C1 | C6 | H61 | 111.7° | 109.5° |
C1 | C6 | H62 | 111.7° | 109.6° |
N8 | C1 | H1 | 110.7° | 109.5° |
C1 | N8 | C7 | 134.8° | 120.0° |
C1 | N8 | HN8 | 117.7° | 120.0° |
C3 | C2 | H21 | 112.3° | 109.5° |
C3 | C2 | H22 | 112.3° | 109.5° |
C2 | C3 | C4 | 101.7° | 109.5° |
C2 | C3 | H31 | 115.2° | 109.5° |
C2 | C3 | H32 | 115.2° | 109.5° |
H21 | C2 | H22 | 98.1° | 109.4° |
C4 | C3 | H31 | 115.2° | 109.4° |
C4 | C3 | H32 | 115.2° | 109.5° |
C3 | C4 | C5 | 111.2° | 109.5° |
C3 | C4 | H41 | 111.6° | 109.5° |
C3 | C4 | H42 | 111.6° | 109.5° |
H31 | C3 | H32 | 95.2° | 109.4° |
C5 | C4 | H41 | 111.6° | 109.5° |
C5 | C4 | H42 | 111.6° | 109.5° |
C4 | C5 | C6 | 106.1° | 109.5° |
C4 | C5 | H51 | 113.4° | 109.4° |
C4 | C5 | H52 | 113.5° | 109.5° |
H41 | C4 | H42 | 98.8° | 109.4° |
C6 | C5 | H51 | 113.5° | 109.4° |
C6 | C5 | H52 | 113.5° | 109.5° |
C5 | C6 | H61 | 111.7° | 109.4° |
C5 | C6 | H62 | 111.7° | 109.4° |
H51 | C5 | H52 | 97.0° | 109.4° |
H61 | C6 | H62 | 98.7° | 109.4° |
C7 | N8 | HN8 | 107.5° | 120.0° |
N8 | C7 | O9 | 118.7° | 120.0° |
N8 | C7 | H7 | 126.5° | 119.9° |
O9 | C7 | H7 | 114.9° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N8 | 116.8° | 120.0° |
C2 | C1 | C6 | H1 | 121.5° | 120.0° |
C2 | C1 | N8 | H1 | 121.7° | 119.9° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 119.9° |
C1 | C2 | H21 | H22 | 118.2° | 119.9° |
C1 | C2 | C3 | C4 | 66.2° | 59.9° |
C1 | C2 | C3 | H31 | 59.0° | 60.1° |
C1 | C2 | C3 | H32 | 168.5° | 180.0° |
C2 | C1 | C6 | C5 | 61.9° | 59.9° |
C2 | C1 | C6 | H61 | 63.3° | 60.0° |
C2 | C1 | C6 | H62 | 172.8° | 180.0° |
C2 | C1 | N8 | C7 | 130.6° | 150.0° |
C2 | C1 | N8 | HN8 | 49.4° | 30.1° |
C6 | C1 | N8 | H1 | 123.4° | 120.0° |
C6 | C1 | C2 | C3 | 66.7° | 59.9° |
C6 | C1 | C2 | H21 | 168.1° | 180.0° |
C6 | C1 | C2 | H22 | 58.7° | 60.0° |
C1 | C6 | C5 | C4 | 60.4° | 59.9° |
C1 | C6 | C5 | H61 | 125.3° | 120.0° |
C1 | C6 | C5 | H62 | 125.3° | 120.1° |
C1 | C6 | C5 | H51 | 64.8° | 60.0° |
C1 | C6 | C5 | H52 | 174.3° | 180.0° |
C1 | C6 | H61 | H62 | 117.6° | 120.1° |
C6 | C1 | N8 | C7 | 114.5° | 89.9° |
C6 | C1 | N8 | HN8 | 65.5° | 90.0° |
N8 | C1 | C2 | C3 | 178.8° | 180.0° |
N8 | C1 | C2 | H21 | 53.6° | 59.9° |
N8 | C1 | C2 | H22 | 55.9° | 60.1° |
N8 | C1 | C6 | C5 | 178.7° | 180.0° |
N8 | C1 | C6 | H61 | 53.4° | 60.1° |
N8 | C1 | C6 | H62 | 56.0° | 60.0° |
C1 | N8 | C7 | HN8 | 180.0° | 179.9° |
C1 | N8 | C7 | O9 | 0.0° | 0.1° |
C1 | N8 | C7 | H7 | 180.0° | 179.7° |
H1 | C1 | C2 | C3 | 56.8° | 60.0° |
H1 | C1 | C2 | H21 | 68.4° | 60.0° |
H1 | C1 | C2 | H22 | 177.9° | 180.0° |
H1 | C1 | C6 | C5 | 59.6° | 60.0° |
H1 | C1 | C6 | H61 | 175.2° | 179.9° |
H1 | C1 | C6 | H62 | 65.7° | 60.0° |
H1 | C1 | N8 | C7 | 8.9° | 30.1° |
H1 | C1 | N8 | HN8 | 171.1° | 150.0° |
C3 | C2 | H21 | H22 | 118.3° | 120.0° |
C2 | C3 | C4 | H31 | 125.3° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.1° |
C2 | C3 | H31 | H32 | 121.0° | 120.0° |
C2 | C3 | C4 | C5 | 66.4° | 59.9° |
C2 | C3 | C4 | H41 | 168.4° | 179.9° |
C2 | C3 | C4 | H42 | 58.9° | 60.0° |
H21 | C2 | C3 | C4 | 168.5° | 180.0° |
H21 | C2 | C3 | H31 | 66.2° | 60.0° |
H21 | C2 | C3 | H32 | 43.3° | 60.0° |
H22 | C2 | C3 | C4 | 59.1° | 60.0° |
H22 | C2 | C3 | H31 | 175.7° | 180.0° |
H22 | C2 | C3 | H32 | 66.2° | 60.0° |
C4 | C3 | H31 | H32 | 121.0° | 119.9° |
C3 | C4 | C5 | H41 | 125.2° | 120.1° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.5° | 120.0° |
C3 | C4 | C5 | C6 | 63.7° | 59.9° |
C3 | C4 | C5 | H51 | 61.5° | 60.1° |
C3 | C4 | C5 | H52 | 171.0° | 180.0° |
H31 | C3 | C4 | C5 | 58.9° | 60.1° |
H31 | C3 | C4 | H41 | 66.4° | 60.0° |
H31 | C3 | C4 | H42 | 175.9° | 179.9° |
H32 | C3 | C4 | C5 | 168.3° | 180.0° |
H32 | C3 | C4 | H41 | 43.1° | 59.9° |
H32 | C3 | C4 | H42 | 66.4° | 60.0° |
C5 | C4 | H41 | H42 | 117.5° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.1° |
C4 | C5 | H51 | H52 | 119.4° | 120.0° |
C4 | C5 | C6 | H61 | 64.9° | 60.0° |
C4 | C5 | C6 | H62 | 174.3° | 179.9° |
H41 | C4 | C5 | C6 | 171.1° | 180.0° |
H41 | C4 | C5 | H51 | 63.7° | 60.1° |
H41 | C4 | C5 | H52 | 45.7° | 59.9° |
H42 | C4 | C5 | C6 | 61.5° | 60.1° |
H42 | C4 | C5 | H51 | 173.2° | 180.0° |
H42 | C4 | C5 | H52 | 63.8° | 60.0° |
C6 | C5 | H51 | H52 | 119.4° | 120.0° |
C5 | C6 | H61 | H62 | 117.6° | 119.9° |
H51 | C5 | C6 | H61 | 169.9° | 180.0° |
H51 | C5 | C6 | H62 | 60.4° | 60.1° |
H52 | C5 | C6 | H61 | 60.4° | 60.1° |
H52 | C5 | C6 | H62 | 49.0° | 59.8° |
N8 | C7 | O9 | H7 | 180.0° | 179.7° |
HN8 | N8 | C7 | O9 | 180.0° | 180.0° |
HN8 | N8 | C7 | H7 | 0.0° | 0.4° |