0VT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C7 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | doub | 1.31Å | 1.52Å | |
C3 | C4 | sing | 1.51Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C8 | C6 | sing | 1.51Å | 1.50Å | |
C6 | O9 | doub | 1.21Å | 1.22Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C7 | H73 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C7 | 113.2° | 120.0° |
C1 | C2 | C3 | 112.0° | 120.0° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H13 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.4° | 109.5° |
C7 | C2 | C3 | 115.5° | 120.0° |
C2 | C7 | H73 | 109.5° | 109.5° |
C2 | C7 | H72 | 109.4° | 109.4° |
C2 | C7 | H71 | 109.4° | 109.5° |
C2 | C3 | C4 | 119.9° | 120.0° |
C2 | C3 | H31 | 120.1° | 120.0° |
C3 | C4 | C5 | 116.6° | 109.5° |
C3 | C4 | H42 | 107.7° | 109.5° |
C3 | C4 | H41 | 107.7° | 109.5° |
C4 | C3 | H31 | 120.1° | 120.0° |
C4 | C5 | C6 | 117.4° | 109.5° |
C5 | C4 | H42 | 107.6° | 109.4° |
C5 | C4 | H41 | 107.7° | 109.5° |
C4 | C5 | H51 | 107.5° | 109.5° |
C4 | C5 | H52 | 107.4° | 109.4° |
C5 | C6 | C8 | 117.4° | 120.0° |
C5 | C6 | O9 | 120.8° | 120.0° |
C6 | C5 | H51 | 107.4° | 109.5° |
C6 | C5 | H52 | 107.5° | 109.5° |
C8 | C6 | O9 | 121.8° | 120.0° |
C6 | C8 | H83 | 109.5° | 109.5° |
C6 | C8 | H82 | 109.5° | 109.5° |
C6 | C8 | H81 | 109.5° | 109.5° |
H42 | C4 | H41 | 109.5° | 109.4° |
H51 | C5 | H52 | 109.5° | 109.4° |
H73 | C7 | H72 | 109.5° | 109.5° |
H73 | C7 | H71 | 109.5° | 109.5° |
H72 | C7 | H71 | 109.5° | 109.4° |
H83 | C8 | H82 | 109.5° | 109.4° |
H83 | C8 | H81 | 109.5° | 109.4° |
H82 | C8 | H81 | 109.4° | 109.4° |
H11 | C1 | H13 | 109.5° | 109.4° |
H11 | C1 | H12 | 109.5° | 109.5° |
H13 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C7 | C3 | 130.9° | 180.0° |
C1 | C2 | C3 | C4 | 150.4° | 180.0° |
C1 | C2 | C7 | H73 | 180.0° | 0.0° |
C1 | C2 | C7 | H72 | 60.0° | 120.0° |
C1 | C2 | C7 | H71 | 60.0° | 120.1° |
C2 | C1 | H11 | H13 | 120.0° | 120.0° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C2 | C1 | H13 | H12 | 120.0° | 120.0° |
C1 | C2 | C3 | H31 | 29.6° | 0.0° |
C7 | C2 | C3 | C4 | 18.9° | 0.0° |
C2 | C7 | H73 | H72 | 120.0° | 120.0° |
C2 | C7 | H73 | H71 | 120.0° | 120.0° |
C2 | C7 | H72 | H71 | 119.9° | 119.9° |
C7 | C2 | C1 | H11 | 180.0° | 90.0° |
C7 | C2 | C1 | H13 | 60.0° | 150.0° |
C7 | C2 | C1 | H12 | 60.0° | 30.0° |
C7 | C2 | C3 | H31 | 161.1° | 180.0° |
C2 | C3 | C4 | H31 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 174.9° | 125.0° |
C2 | C3 | C4 | H42 | 53.8° | 5.0° |
C2 | C3 | C4 | H41 | 64.1° | 115.0° |
C3 | C2 | C7 | H73 | 49.1° | 180.0° |
C3 | C2 | C7 | H72 | 70.9° | 60.0° |
C3 | C2 | C7 | H71 | 169.1° | 59.9° |
C3 | C2 | C1 | H11 | 47.4° | 90.0° |
C3 | C2 | C1 | H13 | 167.4° | 30.0° |
C3 | C2 | C1 | H12 | 72.6° | 150.0° |
C3 | C4 | C5 | H42 | 121.0° | 120.0° |
C3 | C4 | C5 | H41 | 121.0° | 120.1° |
C3 | C4 | C5 | C6 | 170.9° | 180.0° |
C3 | C4 | H42 | H41 | 116.8° | 120.0° |
C3 | C4 | C5 | H51 | 68.0° | 59.9° |
C3 | C4 | C5 | H52 | 49.7° | 60.0° |
C4 | C5 | C6 | H51 | 121.1° | 120.1° |
C4 | C5 | C6 | H52 | 121.1° | 120.0° |
C4 | C5 | C6 | C8 | 23.3° | 180.0° |
C4 | C5 | C6 | O9 | 157.2° | 0.1° |
C5 | C4 | H42 | H41 | 116.8° | 120.0° |
C4 | C5 | H51 | H52 | 116.4° | 120.0° |
C5 | C4 | C3 | H31 | 5.2° | 55.0° |
C5 | C6 | C8 | O9 | 179.5° | 180.0° |
C6 | C5 | C4 | H42 | 49.9° | 60.0° |
C6 | C5 | C4 | H41 | 68.1° | 59.9° |
C6 | C5 | H51 | H52 | 116.4° | 120.0° |
C5 | C6 | C8 | H83 | 179.5° | 90.0° |
C5 | C6 | C8 | H82 | 60.4° | 150.0° |
C5 | C6 | C8 | H81 | 59.5° | 30.0° |
C8 | C6 | C5 | H51 | 97.8° | 59.9° |
C8 | C6 | C5 | H52 | 144.4° | 60.0° |
C6 | C8 | H83 | H82 | 120.0° | 120.1° |
C6 | C8 | H83 | H81 | 120.0° | 120.0° |
C6 | C8 | H82 | H81 | 120.0° | 120.0° |
O9 | C6 | C5 | H51 | 81.7° | 120.0° |
O9 | C6 | C5 | H52 | 36.0° | 120.0° |
O9 | C6 | C8 | H83 | 0.0° | 90.0° |
O9 | C6 | C8 | H82 | 120.0° | 30.0° |
O9 | C6 | C8 | H81 | 120.0° | 150.0° |
H42 | C4 | C5 | H51 | 171.0° | 60.0° |
H42 | C4 | C5 | H52 | 71.3° | 180.0° |
H42 | C4 | C3 | H31 | 126.2° | 175.0° |
H41 | C4 | C5 | H51 | 53.0° | 180.0° |
H41 | C4 | C5 | H52 | 170.7° | 60.0° |
H41 | C4 | C3 | H31 | 115.8° | 65.0° |
H73 | C7 | H72 | H71 | 120.0° | 120.0° |
H83 | C8 | H82 | H81 | 120.0° | 119.9° |
H11 | C1 | H13 | H12 | 120.0° | 120.0° |