ZER
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4P | C3P | sing | 1.53Å | 1.51Å | |
C4P | C5P | sing | 1.53Å | 1.53Å | |
C3P | C2P | sing | 1.51Å | 1.52Å | |
C2P | C1P | doub | 1.34Å | 1.35Å | |
C5P | C6P | sing | 1.51Å | 1.51Å | |
O6P | C6P | doub | 1.21Å | 1.23Å | |
C6P | C7P | sing | 1.51Å | 1.51Å | |
O4 | C4 | sing | 1.36Å | 1.35Å | |
C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
C1P | C6 | sing | 1.47Å | 1.53Å | |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
C7P | C8P | sing | 1.53Å | 1.52Å | |
C8P | C9P | sing | 1.53Å | 1.50Å | |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
C1 | C12 | sing | 1.47Å | 1.50Å | |
O10 | C12 | sing | 1.34Å | 1.41Å | |
O10 | C10 | sing | 1.44Å | 1.45Å | |
C2 | O2 | sing | 1.36Å | 1.34Å | |
C12 | O12 | doub | 1.21Å | 1.22Å | |
C9P | C10 | sing | 1.52Å | 1.50Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | H1 | sing | 1.10Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C9P | H5 | sing | 1.09Å | 1.10Å | |
C9P | H6 | sing | 1.10Å | 1.10Å | |
O2 | H7 | sing | 0.97Å | 0.95Å | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
O4 | H9 | sing | 0.97Å | 0.95Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C1P | H11 | sing | 1.06Å | 1.08Å | |
C2P | H12 | sing | 1.08Å | 1.08Å | |
C3P | H13 | sing | 1.09Å | 1.10Å | |
C3P | H14 | sing | 1.09Å | 1.10Å | |
C4P | H15 | sing | 1.09Å | 1.10Å | |
C4P | H16 | sing | 1.09Å | 1.10Å | |
C5P | H17 | sing | 1.09Å | 1.10Å | |
C5P | H18 | sing | 1.09Å | 1.10Å | |
C7P | H19 | sing | 1.09Å | 1.10Å | |
C7P | H20 | sing | 1.09Å | 1.10Å | |
C8P | H21 | sing | 1.09Å | 1.10Å | |
C8P | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3P | C4P | C5P | 107.0° | 109.5° |
C4P | C3P | C2P | 114.0° | 109.4° |
C4P | C3P | H13 | 108.3° | 109.5° |
C4P | C3P | H14 | 108.3° | 109.5° |
C3P | C4P | H15 | 110.1° | 109.5° |
C3P | C4P | H16 | 110.1° | 109.5° |
C4P | C5P | C6P | 101.5° | 109.9° |
C5P | C4P | H15 | 110.1° | 109.4° |
C5P | C4P | H16 | 110.1° | 109.5° |
C4P | C5P | H17 | 111.4° | 109.4° |
C4P | C5P | H18 | 111.4° | 109.5° |
C3P | C2P | C1P | 123.6° | 119.6° |
C3P | C2P | H12 | 118.2° | 119.8° |
C2P | C3P | H13 | 108.3° | 109.4° |
C2P | C3P | H14 | 108.3° | 109.5° |
C2P | C1P | C6 | 120.9° | 118.6° |
C2P | C1P | H11 | 119.6° | 117.4° |
C1P | C2P | H12 | 118.2° | 120.6° |
C5P | C6P | O6P | 114.9° | 120.0° |
C5P | C6P | C7P | 126.3° | 119.8° |
C6P | C5P | H17 | 111.4° | 109.3° |
C6P | C5P | H18 | 111.4° | 109.3° |
O6P | C6P | C7P | 118.8° | 120.2° |
C6P | C7P | C8P | 112.3° | 109.1° |
C6P | C7P | H19 | 108.8° | 109.7° |
C6P | C7P | H20 | 108.8° | 109.7° |
O4 | C4 | C5 | 118.3° | 120.0° |
O4 | C4 | C3 | 120.7° | 120.0° |
C4 | O4 | H9 | 109.5° | 114.0° |
C4 | C5 | C6 | 121.0° | 121.0° |
C5 | C4 | C3 | 120.9° | 120.0° |
C4 | C5 | H10 | 119.5° | 119.5° |
C5 | C6 | C1P | 119.0° | 119.7° |
C5 | C6 | C1 | 117.8° | 119.2° |
C6 | C5 | H10 | 119.5° | 119.5° |
C1P | C6 | C1 | 123.2° | 121.1° |
C6 | C1P | H11 | 119.5° | 123.9° |
C4 | C3 | C2 | 117.4° | 120.2° |
C4 | C3 | H8 | 121.3° | 120.0° |
C6 | C1 | C2 | 121.8° | 119.1° |
C6 | C1 | C12 | 120.9° | 121.5° |
C7P | C8P | C9P | 104.8° | 109.3° |
C8P | C7P | H19 | 108.8° | 109.2° |
C8P | C7P | H20 | 108.7° | 109.2° |
C7P | C8P | H21 | 110.6° | 108.0° |
C7P | C8P | H22 | 110.6° | 108.2° |
C8P | C9P | C10 | 110.2° | 112.3° |
C8P | C9P | H5 | 109.3° | 109.5° |
C8P | C9P | H6 | 109.3° | 108.8° |
C9P | C8P | H21 | 110.6° | 110.3° |
C9P | C8P | H22 | 110.6° | 110.5° |
C3 | C2 | C1 | 121.0° | 120.4° |
C3 | C2 | O2 | 120.6° | 119.2° |
C2 | C3 | H8 | 121.3° | 119.9° |
C2 | C1 | C12 | 117.3° | 119.3° |
C1 | C2 | O2 | 118.4° | 120.3° |
C1 | C12 | O10 | 114.8° | 119.7° |
C1 | C12 | O12 | 122.9° | 120.0° |
C12 | O10 | C10 | 120.7° | 120.9° |
O10 | C12 | O12 | 121.9° | 120.2° |
O10 | C10 | C9P | 107.8° | 111.8° |
O10 | C10 | C11 | 115.4° | 109.8° |
O10 | C10 | H1 | 111.3° | 107.7° |
C2 | O2 | H7 | 109.5° | 113.9° |
C9P | C10 | C11 | 101.1° | 112.0° |
C9P | C10 | H1 | 110.6° | 107.9° |
C10 | C9P | H5 | 109.3° | 109.9° |
C10 | C9P | H6 | 109.3° | 109.0° |
C11 | C10 | H1 | 110.2° | 107.5° |
C10 | C11 | H2 | 109.5° | 109.5° |
C10 | C11 | H3 | 109.5° | 109.5° |
C10 | C11 | H4 | 109.4° | 109.4° |
H2 | C11 | H3 | 109.5° | 109.5° |
H2 | C11 | H4 | 109.5° | 109.5° |
H3 | C11 | H4 | 109.5° | 109.5° |
H5 | C9P | H6 | 109.5° | 107.3° |
H13 | C3P | H14 | 109.4° | 109.5° |
H15 | C4P | H16 | 109.5° | 109.5° |
H17 | C5P | H18 | 109.5° | 109.4° |
H19 | C7P | H20 | 109.5° | 109.9° |
H21 | C8P | H22 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3P | C4P | C5P | H15 | 119.6° | 120.0° |
C3P | C4P | C5P | H16 | 119.6° | 120.0° |
C4P | C3P | C2P | H13 | 120.7° | 120.0° |
C4P | C3P | C2P | H14 | 120.7° | 120.0° |
C4P | C3P | C2P | C1P | 94.5° | 126.8° |
C3P | C4P | C5P | C6P | 128.6° | 164.7° |
C4P | C3P | C2P | H12 | 85.5° | 53.1° |
C4P | C3P | H13 | H14 | 117.9° | 120.1° |
C3P | C4P | H15 | H16 | 121.2° | 120.0° |
C3P | C4P | C5P | H17 | 112.7° | 75.2° |
C3P | C4P | C5P | H18 | 9.9° | 44.7° |
C5P | C4P | C3P | C2P | 101.5° | 95.1° |
C4P | C5P | C6P | H17 | 118.7° | 120.1° |
C4P | C5P | C6P | H18 | 118.7° | 120.2° |
C4P | C5P | C6P | O6P | 43.6° | 50.3° |
C4P | C5P | C6P | C7P | 134.2° | 129.8° |
C5P | C4P | C3P | H13 | 19.2° | 145.0° |
C5P | C4P | C3P | H14 | 137.8° | 24.9° |
C5P | C4P | H15 | H16 | 121.1° | 120.0° |
C4P | C5P | H17 | H18 | 123.7° | 119.9° |
C3P | C2P | C1P | H12 | 180.0° | 180.0° |
C3P | C2P | C1P | C6 | 175.0° | 179.9° |
C3P | C2P | C1P | H11 | 5.1° | 3.2° |
C2P | C3P | H13 | H14 | 117.9° | 120.0° |
C2P | C3P | C4P | H15 | 18.1° | 24.9° |
C2P | C3P | C4P | H16 | 138.9° | 144.9° |
C2P | C1P | C6 | C5 | 1.8° | 114.6° |
C2P | C1P | C6 | H11 | 180.0° | 176.7° |
C2P | C1P | C6 | C1 | 179.7° | 66.8° |
C1P | C2P | C3P | H13 | 26.2° | 113.1° |
C1P | C2P | C3P | H14 | 144.8° | 6.8° |
C5P | C6P | O6P | C7P | 177.9° | 179.9° |
C5P | C6P | C7P | C8P | 9.2° | 84.8° |
C6P | C5P | C4P | H15 | 9.0° | 44.7° |
C6P | C5P | C4P | H16 | 111.8° | 75.3° |
C6P | C5P | H17 | H18 | 123.7° | 119.6° |
C5P | C6P | C7P | H19 | 129.6° | 155.6° |
C5P | C6P | C7P | H20 | 111.2° | 34.7° |
O6P | C6P | C7P | C8P | 168.5° | 95.2° |
O6P | C6P | C5P | H17 | 75.1° | 69.8° |
O6P | C6P | C5P | H18 | 162.3° | 170.5° |
O6P | C6P | C7P | H19 | 48.0° | 24.3° |
O6P | C6P | C7P | H20 | 71.1° | 145.2° |
C6P | C7P | C8P | H19 | 120.4° | 119.9° |
C6P | C7P | C8P | H20 | 120.4° | 119.9° |
C6P | C7P | C8P | C9P | 150.0° | 121.6° |
C7P | C6P | C5P | H17 | 107.1° | 110.1° |
C7P | C6P | C5P | H18 | 15.5° | 9.6° |
C6P | C7P | H19 | H20 | 118.7° | 120.7° |
C6P | C7P | C8P | H21 | 90.7° | 118.4° |
C6P | C7P | C8P | H22 | 30.8° | 1.2° |
O4 | C4 | C5 | C3 | 178.8° | 180.0° |
O4 | C4 | C5 | C6 | 179.8° | 179.8° |
O4 | C4 | C3 | C2 | 179.9° | 179.8° |
O4 | C4 | C3 | H8 | 0.2° | 0.2° |
O4 | C4 | C5 | H10 | 0.2° | 0.2° |
C4 | C5 | C6 | H10 | 180.0° | 180.0° |
C4 | C5 | C6 | C1P | 177.4° | 179.3° |
C4 | C5 | C6 | C1 | 0.6° | 0.6° |
C5 | C4 | C3 | C2 | 1.4° | 0.2° |
C5 | C4 | C3 | H8 | 178.6° | 179.8° |
C5 | C4 | O4 | H9 | 180.0° | 90.0° |
C5 | C6 | C1P | C1 | 177.9° | 178.6° |
C6 | C5 | C4 | C3 | 1.0° | 0.3° |
C5 | C6 | C1 | C2 | 0.8° | 0.5° |
C5 | C6 | C1 | C12 | 178.2° | 178.4° |
C5 | C6 | C1P | H11 | 178.2° | 62.1° |
C1P | C6 | C1 | C2 | 177.1° | 179.1° |
C1P | C6 | C1 | C12 | 3.8° | 0.2° |
C1P | C6 | C5 | H10 | 2.6° | 0.8° |
C6 | C1P | C2P | H12 | 5.0° | 0.1° |
C4 | C3 | C2 | H8 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 1.5° | 0.4° |
C4 | C3 | C2 | O2 | 178.4° | 179.4° |
C3 | C4 | O4 | H9 | 1.2° | 90.0° |
C3 | C4 | C5 | H10 | 179.0° | 179.8° |
C6 | C1 | C2 | C3 | 1.3° | 0.0° |
C6 | C1 | C2 | C12 | 179.1° | 178.9° |
C6 | C1 | C12 | O10 | 32.7° | 159.8° |
C6 | C1 | C2 | O2 | 178.6° | 179.8° |
C6 | C1 | C12 | O12 | 154.9° | 19.0° |
C1 | C6 | C5 | H10 | 179.4° | 179.4° |
C1 | C6 | C1P | H11 | 0.3° | 116.5° |
C7P | C8P | C9P | H21 | 119.2° | 118.5° |
C7P | C8P | C9P | H22 | 119.3° | 119.0° |
C7P | C8P | C9P | C10 | 150.5° | 175.9° |
C7P | C8P | C9P | H5 | 30.4° | 53.6° |
C7P | C8P | C9P | H6 | 89.4° | 63.4° |
C8P | C7P | H19 | H20 | 118.7° | 119.7° |
C7P | C8P | H21 | H22 | 122.1° | 118.2° |
C8P | C9P | C10 | O10 | 59.0° | 116.6° |
C8P | C9P | C10 | H5 | 120.1° | 122.1° |
C8P | C9P | C10 | H6 | 120.1° | 120.6° |
C8P | C9P | C10 | C11 | 179.6° | 7.2° |
C8P | C9P | C10 | H1 | 62.8° | 125.3° |
C8P | C9P | H5 | H6 | 119.7° | 117.9° |
C9P | C8P | C7P | H19 | 29.6° | 118.5° |
C9P | C8P | C7P | H20 | 89.6° | 1.7° |
C9P | C8P | H21 | H22 | 122.2° | 122.5° |
C3 | C2 | C1 | O2 | 179.9° | 179.8° |
C3 | C2 | C1 | C12 | 177.8° | 178.9° |
C3 | C2 | O2 | H7 | 171.8° | 89.8° |
C2 | C1 | C12 | O10 | 146.4° | 19.1° |
C2 | C1 | C12 | O12 | 26.0° | 162.1° |
C1 | C2 | O2 | H7 | 8.1° | 90.0° |
C1 | C2 | C3 | H8 | 178.4° | 179.7° |
C1 | C12 | O10 | O12 | 172.5° | 178.8° |
C1 | C12 | O10 | C10 | 147.5° | 176.1° |
C12 | C1 | C2 | O2 | 2.3° | 0.9° |
C12 | O10 | C10 | C9P | 151.5° | 45.1° |
C12 | O10 | C10 | C11 | 39.5° | 79.8° |
C12 | O10 | C10 | H1 | 87.1° | 163.4° |
C10 | O10 | C12 | O12 | 24.9° | 5.2° |
O10 | C10 | C9P | C11 | 121.5° | 123.7° |
O10 | C10 | C9P | H1 | 121.8° | 118.2° |
O10 | C10 | C11 | H1 | 127.1° | 116.9° |
O10 | C10 | C11 | H2 | 180.0° | 60.0° |
O10 | C10 | C11 | H3 | 60.0° | 179.9° |
O10 | C10 | C11 | H4 | 60.0° | 60.0° |
O10 | C10 | C9P | H5 | 61.1° | 5.5° |
O10 | C10 | C9P | H6 | 179.1° | 122.9° |
O2 | C2 | C3 | H8 | 1.6° | 0.5° |
C9P | C10 | C11 | H1 | 117.0° | 118.3° |
C9P | C10 | C11 | H2 | 64.0° | 64.8° |
C9P | C10 | C11 | H3 | 175.9° | 55.3° |
C9P | C10 | C11 | H4 | 56.0° | 175.2° |
C10 | C9P | H5 | H6 | 119.7° | 118.4° |
C10 | C9P | C8P | H21 | 90.3° | 65.6° |
C10 | C9P | C8P | H22 | 31.2° | 56.9° |
C10 | C11 | H2 | H3 | 120.0° | 120.0° |
C10 | C11 | H2 | H4 | 120.0° | 120.0° |
C10 | C11 | H3 | H4 | 120.0° | 119.9° |
C11 | C10 | C9P | H5 | 60.3° | 129.2° |
C11 | C10 | C9P | H6 | 59.4° | 113.4° |
H1 | C10 | C11 | H2 | 52.9° | 176.9° |
H1 | C10 | C11 | H3 | 67.1° | 63.1° |
H1 | C10 | C11 | H4 | 172.9° | 56.9° |
H1 | C10 | C9P | H5 | 177.1° | 112.7° |
H1 | C10 | C9P | H6 | 57.3° | 4.7° |
H2 | C11 | H3 | H4 | 120.0° | 120.0° |
H5 | C9P | C8P | H21 | 149.6° | 172.1° |
H5 | C9P | C8P | H22 | 88.9° | 65.4° |
H6 | C9P | C8P | H21 | 29.9° | 55.1° |
H6 | C9P | C8P | H22 | 151.4° | 177.6° |
H11 | C1P | C2P | H12 | 175.0° | 176.9° |
H12 | C2P | C3P | H13 | 153.8° | 66.9° |
H12 | C2P | C3P | H14 | 35.1° | 173.1° |
H13 | C3P | C4P | H15 | 138.8° | 95.0° |
H13 | C3P | C4P | H16 | 100.4° | 25.0° |
H14 | C3P | C4P | H15 | 102.6° | 144.9° |
H14 | C3P | C4P | H16 | 18.2° | 95.1° |
H15 | C4P | C5P | H17 | 127.7° | 164.8° |
H15 | C4P | C5P | H18 | 109.7° | 75.4° |
H16 | C4P | C5P | H17 | 6.9° | 44.8° |
H16 | C4P | C5P | H18 | 129.5° | 164.7° |
H19 | C7P | C8P | H21 | 148.8° | 1.5° |
H19 | C7P | C8P | H22 | 89.7° | 121.1° |
H20 | C7P | C8P | H21 | 29.7° | 121.7° |
H20 | C7P | C8P | H22 | 151.2° | 118.7° |