BVH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C6 | sing | 1.43Å | 1.50Å | |
C6 | C5 | sing | 1.53Å | 1.49Å | |
C6 | C1 | sing | 1.53Å | 1.50Å | |
C5 | C4 | sing | 1.53Å | 1.50Å | |
O1 | C1 | sing | 1.43Å | 1.39Å | |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C4 | C7 | sing | 1.51Å | 1.50Å | |
C4 | C3 | sing | 1.53Å | 1.49Å | |
C7 | C8 | doub | 1.31Å | 1.36Å | |
C2 | C3 | sing | 1.53Å | 1.50Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.08Å | 1.08Å | |
C8 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
O1 | H13 | sing | 0.97Å | 0.95Å | |
O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C6 | C5 | 109.6° | 109.5° |
O2 | C6 | C1 | 109.0° | 109.5° |
O2 | C6 | H9 | 108.4° | 109.4° |
C6 | O2 | H14 | 109.5° | 114.0° |
C5 | C6 | C1 | 112.6° | 109.5° |
C6 | C5 | C4 | 110.4° | 109.4° |
C6 | C5 | H7 | 109.3° | 109.4° |
C6 | C5 | H8 | 109.2° | 109.5° |
C5 | C6 | H9 | 108.6° | 109.4° |
C6 | C1 | O1 | 110.2° | 109.5° |
C6 | C1 | C2 | 111.2° | 109.5° |
C6 | C1 | H1 | 107.7° | 109.5° |
C1 | C6 | H9 | 108.5° | 109.5° |
C5 | C4 | C7 | 109.6° | 109.5° |
C5 | C4 | C3 | 112.1° | 109.5° |
C5 | C4 | H6 | 108.9° | 109.4° |
C4 | C5 | H7 | 109.2° | 109.5° |
C4 | C5 | H8 | 109.2° | 109.5° |
O1 | C1 | C2 | 110.9° | 109.5° |
O1 | C1 | H1 | 109.0° | 109.5° |
C1 | O1 | H13 | 109.5° | 114.0° |
C1 | C2 | C3 | 112.3° | 109.5° |
C2 | C1 | H1 | 107.6° | 109.5° |
C1 | C2 | H2 | 108.8° | 109.5° |
C1 | C2 | H3 | 108.8° | 109.5° |
C7 | C4 | C3 | 108.5° | 109.5° |
C4 | C7 | C8 | 118.9° | 120.0° |
C7 | C4 | H6 | 108.8° | 109.5° |
C4 | C7 | H10 | 120.6° | 120.0° |
C4 | C3 | C2 | 111.8° | 109.5° |
C4 | C3 | H4 | 108.9° | 109.5° |
C4 | C3 | H5 | 108.8° | 109.5° |
C3 | C4 | H6 | 108.9° | 109.5° |
C8 | C7 | H10 | 120.5° | 120.0° |
C7 | C8 | H11 | 120.0° | 120.0° |
C7 | C8 | H12 | 120.0° | 120.0° |
C3 | C2 | H2 | 108.8° | 109.4° |
C3 | C2 | H3 | 108.8° | 109.4° |
C2 | C3 | H4 | 108.9° | 109.4° |
C2 | C3 | H5 | 108.9° | 109.5° |
H2 | C2 | H3 | 109.4° | 109.5° |
H4 | C3 | H5 | 109.5° | 109.5° |
H7 | C5 | H8 | 109.5° | 109.5° |
H11 | C8 | H12 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C6 | C5 | C1 | 121.5° | 120.1° |
O2 | C6 | C5 | H9 | 118.3° | 119.9° |
O2 | C6 | C1 | H9 | 117.9° | 120.0° |
O2 | C6 | C5 | C4 | 65.9° | 60.1° |
O2 | C6 | C1 | O1 | 168.8° | 180.0° |
O2 | C6 | C1 | C2 | 67.7° | 60.0° |
O2 | C6 | C1 | H1 | 49.9° | 60.0° |
O2 | C6 | C5 | H7 | 54.3° | 180.0° |
O2 | C6 | C5 | H8 | 174.0° | 59.9° |
C5 | C6 | C1 | H9 | 120.2° | 120.0° |
C6 | C5 | C4 | H7 | 120.2° | 119.9° |
C6 | C5 | C4 | H8 | 120.1° | 120.0° |
C5 | C6 | C1 | O1 | 69.4° | 60.0° |
C5 | C6 | C1 | C2 | 54.1° | 60.0° |
C6 | C5 | C4 | C7 | 175.9° | 180.0° |
C6 | C5 | C4 | C3 | 55.3° | 60.0° |
C5 | C6 | C1 | H1 | 171.8° | 180.0° |
C6 | C5 | C4 | H6 | 65.2° | 60.0° |
C6 | C5 | H7 | H8 | 119.6° | 120.0° |
C5 | C6 | O2 | H14 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 55.6° | 60.0° |
C6 | C1 | O1 | C2 | 123.7° | 120.0° |
C6 | C1 | O1 | H1 | 118.0° | 120.0° |
C6 | C1 | C2 | H1 | 117.7° | 120.0° |
C6 | C1 | C2 | C3 | 52.0° | 60.0° |
C6 | C1 | C2 | H2 | 172.4° | 180.0° |
C6 | C1 | C2 | H3 | 68.4° | 60.0° |
C1 | C6 | C5 | H7 | 175.8° | 60.0° |
C1 | C6 | C5 | H8 | 64.5° | 180.0° |
C6 | C1 | O1 | H13 | 180.0° | 180.0° |
C1 | C6 | O2 | H14 | 56.4° | 59.9° |
C5 | C4 | C7 | C3 | 122.7° | 120.0° |
C5 | C4 | C7 | H6 | 118.9° | 120.0° |
C5 | C4 | C3 | H6 | 120.5° | 120.0° |
C5 | C4 | C7 | C8 | 170.8° | 120.0° |
C5 | C4 | C3 | C2 | 54.2° | 60.0° |
C5 | C4 | C3 | H4 | 174.6° | 60.0° |
C5 | C4 | C3 | H5 | 66.2° | 180.0° |
C4 | C5 | H7 | H8 | 119.6° | 120.0° |
C4 | C5 | C6 | H9 | 175.8° | 180.0° |
C5 | C4 | C7 | H10 | 9.2° | 59.9° |
O1 | C1 | C2 | H1 | 119.2° | 120.0° |
O1 | C1 | C2 | C3 | 71.1° | 60.0° |
O1 | C1 | C2 | H2 | 49.3° | 60.0° |
O1 | C1 | C2 | H3 | 168.5° | 180.0° |
O1 | C1 | C6 | H9 | 50.9° | 60.0° |
C1 | C2 | C3 | C4 | 52.3° | 60.0° |
C1 | C2 | C3 | H2 | 120.4° | 120.0° |
C1 | C2 | C3 | H3 | 120.4° | 120.0° |
C1 | C2 | H2 | H3 | 118.7° | 120.0° |
C1 | C2 | C3 | H4 | 172.7° | 60.0° |
C1 | C2 | C3 | H5 | 68.0° | 180.0° |
C2 | C1 | C6 | H9 | 174.4° | 180.0° |
C2 | C1 | O1 | H13 | 56.3° | 60.0° |
C7 | C4 | C3 | H6 | 118.3° | 120.0° |
C4 | C7 | C8 | H10 | 180.0° | 179.9° |
C7 | C4 | C3 | C2 | 175.4° | 180.0° |
C7 | C4 | C3 | H4 | 64.2° | 60.0° |
C7 | C4 | C3 | H5 | 55.0° | 60.0° |
C7 | C4 | C5 | H7 | 63.9° | 60.0° |
C7 | C4 | C5 | H8 | 55.8° | 60.0° |
C4 | C7 | C8 | H11 | 180.0° | 179.9° |
C4 | C7 | C8 | H12 | 0.0° | 0.0° |
C3 | C4 | C7 | C8 | 48.0° | 120.0° |
C4 | C3 | C2 | H4 | 120.4° | 120.0° |
C4 | C3 | C2 | H5 | 120.3° | 120.0° |
C4 | C3 | C2 | H2 | 172.8° | 180.0° |
C4 | C3 | C2 | H3 | 68.1° | 60.0° |
C4 | C3 | H4 | H5 | 118.9° | 120.0° |
C3 | C4 | C5 | H7 | 175.5° | 60.0° |
C3 | C4 | C5 | H8 | 64.8° | 180.0° |
C3 | C4 | C7 | H10 | 131.9° | 60.1° |
C8 | C7 | C4 | H6 | 70.3° | 0.0° |
C7 | C8 | H11 | H12 | 180.0° | 179.9° |
C3 | C2 | C1 | H1 | 169.7° | 180.0° |
C3 | C2 | H2 | H3 | 118.7° | 120.0° |
C2 | C3 | H4 | H5 | 118.9° | 120.0° |
C2 | C3 | C4 | H6 | 66.3° | 60.0° |
H1 | C1 | C2 | H2 | 69.8° | 60.0° |
H1 | C1 | C2 | H3 | 49.3° | 60.0° |
H1 | C1 | C6 | H9 | 68.0° | 60.0° |
H1 | C1 | O1 | H13 | 62.0° | 60.0° |
H2 | C2 | C3 | H4 | 66.9° | 60.0° |
H2 | C2 | C3 | H5 | 52.5° | 60.0° |
H3 | C2 | C3 | H4 | 52.3° | 180.0° |
H3 | C2 | C3 | H5 | 171.6° | 60.0° |
H4 | C3 | C4 | H6 | 54.1° | 179.9° |
H5 | C3 | C4 | H6 | 173.3° | 60.0° |
H6 | C4 | C5 | H7 | 55.0° | 180.0° |
H6 | C4 | C5 | H8 | 174.7° | 60.0° |
H6 | C4 | C7 | H10 | 109.7° | 179.9° |
H7 | C5 | C6 | H9 | 64.0° | 60.0° |
H8 | C5 | C6 | H9 | 55.7° | 60.0° |
H9 | C6 | O2 | H14 | 61.6° | 60.1° |
H10 | C7 | C8 | H11 | 0.0° | 0.0° |
H10 | C7 | C8 | H12 | 180.0° | 179.9° |