OR9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C04 | sing | 1.50Å | 1.50Å | |
C06 | C05 | sing | 1.52Å | 1.53Å | |
C04 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
C05 | N01 | sing | 1.46Å | 1.47Å | |
C12 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
C02 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C07 | C09 | sing | 1.48Å | 1.50Å | |
N01 | C01 | sing | 1.47Å | 1.48Å | |
N01 | C10 | sing | 1.47Å | 1.47Å | |
C01 | C03 | sing | 1.53Å | 1.54Å | |
O01 | C14 | sing | 1.36Å | 1.37Å | |
C09 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
C03 | C08 | sing | 1.50Å | 1.51Å | |
C14 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | O02 | sing | 1.36Å | 1.36Å | |
C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C03 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
O01 | H17 | sing | 0.97Å | 0.95Å | |
O02 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C11 | C04 | 119.4° | 120.8° |
C11 | C15 | C12 | 120.2° | 120.0° |
C15 | C11 | H11 | 120.3° | 119.6° |
C11 | C15 | H14 | 119.9° | 120.0° |
C11 | C04 | C06 | 119.7° | 118.1° |
C11 | C04 | C02 | 120.1° | 119.6° |
C04 | C11 | H11 | 120.3° | 119.6° |
C15 | C12 | C07 | 122.3° | 119.5° |
C15 | C12 | H12 | 118.9° | 120.2° |
C12 | C15 | H14 | 119.9° | 120.0° |
C04 | C06 | C05 | 110.8° | 112.3° |
C06 | C04 | C02 | 120.2° | 122.4° |
C04 | C06 | H6 | 109.1° | 108.9° |
C04 | C06 | H7 | 109.1° | 109.0° |
C06 | C05 | N01 | 112.0° | 110.6° |
C06 | C05 | H4 | 108.8° | 109.0° |
C06 | C05 | H5 | 108.9° | 109.7° |
C05 | C06 | H6 | 109.1° | 108.9° |
C05 | C06 | H7 | 109.1° | 108.9° |
C04 | C02 | C07 | 121.5° | 119.8° |
C04 | C02 | C01 | 121.0° | 121.0° |
C05 | N01 | C01 | 110.4° | 110.8° |
C05 | N01 | C10 | 107.4° | 111.0° |
N01 | C05 | H4 | 108.9° | 109.2° |
N01 | C05 | H5 | 108.8° | 109.2° |
C12 | C07 | C02 | 116.4° | 120.3° |
C12 | C07 | C09 | 125.7° | 120.2° |
C07 | C12 | H12 | 118.8° | 120.2° |
C07 | C02 | C01 | 117.5° | 119.2° |
C02 | C07 | C09 | 117.9° | 119.5° |
C02 | C01 | N01 | 115.6° | 109.0° |
C02 | C01 | C03 | 106.1° | 110.8° |
C02 | C01 | H1 | 106.8° | 109.3° |
C07 | C09 | C14 | 126.4° | 121.1° |
C07 | C09 | C08 | 117.2° | 119.1° |
C01 | N01 | C10 | 108.8° | 110.6° |
N01 | C01 | C03 | 113.6° | 108.9° |
N01 | C01 | H1 | 107.4° | 109.4° |
N01 | C10 | H8 | 109.5° | 109.5° |
N01 | C10 | H9 | 109.4° | 109.5° |
N01 | C10 | H10 | 109.5° | 109.4° |
C01 | C03 | C08 | 105.7° | 110.7° |
C03 | C01 | H1 | 106.7° | 109.4° |
C01 | C03 | H2 | 110.4° | 109.2° |
C01 | C03 | H3 | 110.4° | 109.2° |
O01 | C14 | C09 | 125.4° | 120.2° |
O01 | C14 | C16 | 113.5° | 120.1° |
C14 | O01 | H17 | 109.5° | 114.0° |
C14 | C09 | C08 | 116.4° | 119.9° |
C09 | C14 | C16 | 121.0° | 119.7° |
C09 | C08 | C03 | 118.8° | 119.4° |
C09 | C08 | C13 | 122.1° | 120.1° |
C03 | C08 | C13 | 119.1° | 120.5° |
C08 | C03 | H2 | 110.4° | 109.2° |
C08 | C03 | H3 | 110.4° | 109.2° |
C14 | C16 | O02 | 120.6° | 120.1° |
C14 | C16 | C17 | 121.2° | 120.0° |
C08 | C13 | C17 | 120.0° | 120.3° |
C08 | C13 | H13 | 120.0° | 119.8° |
O02 | C16 | C17 | 118.3° | 120.0° |
C16 | O02 | H18 | 109.5° | 113.9° |
C16 | C17 | C13 | 119.3° | 120.1° |
C16 | C17 | H15 | 120.4° | 120.1° |
C17 | C13 | H13 | 120.0° | 119.9° |
C13 | C17 | H15 | 120.3° | 119.9° |
H2 | C03 | H3 | 109.5° | 109.2° |
H4 | C05 | H5 | 109.5° | 109.2° |
H6 | C06 | H7 | 109.5° | 108.8° |
H8 | C10 | H9 | 109.5° | 109.5° |
H8 | C10 | H10 | 109.4° | 109.4° |
H9 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C11 | C04 | H11 | 180.0° | 179.9° |
C11 | C15 | C12 | H14 | 180.0° | 179.9° |
C15 | C11 | C04 | C06 | 179.9° | 178.7° |
C15 | C11 | C04 | C02 | 0.2° | 0.6° |
C11 | C15 | C12 | C07 | 0.7° | 0.5° |
C11 | C15 | C12 | H12 | 179.3° | 179.7° |
C04 | C11 | C15 | C12 | 0.2° | 0.1° |
C11 | C04 | C06 | C02 | 179.7° | 179.3° |
C11 | C04 | C06 | C05 | 157.4° | 173.5° |
C11 | C04 | C02 | C07 | 0.1° | 0.5° |
C11 | C04 | C02 | C01 | 179.8° | 179.9° |
C11 | C04 | C06 | H6 | 82.4° | 65.8° |
C11 | C04 | C06 | H7 | 37.2° | 52.8° |
C04 | C11 | C15 | H14 | 179.8° | 179.8° |
C15 | C12 | C07 | H12 | 180.0° | 179.9° |
C15 | C12 | C07 | C02 | 0.8° | 0.6° |
C15 | C12 | C07 | C09 | 179.8° | 178.9° |
C12 | C15 | C11 | H11 | 179.8° | 179.8° |
C04 | C06 | C05 | H6 | 120.2° | 120.7° |
C04 | C06 | C05 | H7 | 120.2° | 120.8° |
C04 | C06 | C05 | N01 | 54.6° | 38.2° |
C06 | C04 | C02 | C07 | 179.8° | 178.8° |
C06 | C04 | C02 | C01 | 0.5° | 0.8° |
C04 | C06 | C05 | H4 | 175.0° | 158.2° |
C04 | C06 | C05 | H5 | 65.7° | 82.3° |
C04 | C06 | H6 | H7 | 119.4° | 118.7° |
C06 | C04 | C11 | H11 | 0.1° | 1.4° |
C05 | C06 | C04 | C02 | 22.3° | 5.8° |
C06 | C05 | N01 | H4 | 120.4° | 119.9° |
C06 | C05 | N01 | H5 | 120.4° | 120.8° |
C06 | C05 | N01 | C01 | 62.9° | 67.1° |
C06 | C05 | N01 | C10 | 178.6° | 169.6° |
C06 | C05 | H4 | H5 | 118.9° | 119.8° |
C05 | C06 | H6 | H7 | 119.4° | 118.6° |
C04 | C02 | C07 | C12 | 0.3° | 0.1° |
C04 | C02 | C07 | C01 | 179.7° | 179.6° |
C04 | C02 | C07 | C09 | 179.9° | 179.4° |
C04 | C02 | C01 | N01 | 7.1° | 24.6° |
C04 | C02 | C01 | C03 | 134.0° | 144.4° |
C04 | C02 | C01 | H1 | 112.4° | 95.0° |
C02 | C04 | C06 | H6 | 97.9° | 114.9° |
C02 | C04 | C06 | H7 | 142.5° | 126.5° |
C02 | C04 | C11 | H11 | 179.8° | 179.3° |
C05 | N01 | C01 | C02 | 37.9° | 58.3° |
C05 | N01 | C01 | C10 | 117.7° | 123.6° |
C05 | N01 | C01 | C03 | 161.0° | 179.2° |
C05 | N01 | C01 | H1 | 81.2° | 61.2° |
N01 | C05 | H4 | H5 | 118.9° | 119.3° |
N01 | C05 | C06 | H6 | 65.6° | 82.5° |
N01 | C05 | C06 | H7 | 174.8° | 158.9° |
C05 | N01 | C10 | H8 | 180.0° | 63.9° |
C05 | N01 | C10 | H9 | 60.0° | 176.1° |
C05 | N01 | C10 | H10 | 60.0° | 56.0° |
C12 | C07 | C02 | C09 | 179.5° | 179.5° |
C12 | C07 | C02 | C01 | 179.3° | 179.6° |
C12 | C07 | C09 | C14 | 26.6° | 16.9° |
C12 | C07 | C09 | C08 | 154.2° | 161.7° |
C07 | C12 | C15 | H14 | 179.3° | 179.6° |
C07 | C02 | C01 | N01 | 172.6° | 155.8° |
C07 | C02 | C01 | C03 | 45.7° | 36.0° |
C02 | C07 | C09 | C14 | 154.0° | 163.5° |
C02 | C07 | C09 | C08 | 25.3° | 17.8° |
C07 | C02 | C01 | H1 | 67.9° | 84.6° |
C02 | C07 | C12 | H12 | 179.2° | 179.6° |
C01 | C02 | C07 | C09 | 0.2° | 0.9° |
C02 | C01 | N01 | C03 | 123.1° | 121.0° |
C02 | C01 | N01 | H1 | 119.1° | 119.5° |
C02 | C01 | N01 | C10 | 155.6° | 178.1° |
C02 | C01 | C03 | H1 | 113.7° | 120.6° |
C02 | C01 | C03 | C08 | 66.0° | 52.1° |
C02 | C01 | C03 | H2 | 53.4° | 68.2° |
C02 | C01 | C03 | H3 | 174.6° | 172.4° |
C07 | C09 | C14 | O01 | 0.7° | 0.6° |
C07 | C09 | C14 | C08 | 179.3° | 178.7° |
C07 | C09 | C08 | C03 | 0.3° | 1.6° |
C07 | C09 | C14 | C16 | 179.5° | 179.4° |
C07 | C09 | C08 | C13 | 179.2° | 179.0° |
C09 | C07 | C12 | H12 | 0.3° | 0.9° |
N01 | C01 | C03 | H1 | 118.2° | 119.6° |
N01 | C01 | C03 | C08 | 165.8° | 171.9° |
N01 | C01 | C03 | H2 | 74.8° | 51.6° |
N01 | C01 | C03 | H3 | 46.4° | 67.8° |
C01 | N01 | C05 | H4 | 176.7° | 173.1° |
C01 | N01 | C05 | H5 | 57.5° | 53.7° |
C01 | N01 | C10 | H8 | 60.5° | 59.6° |
C01 | N01 | C10 | H9 | 179.5° | 60.4° |
C01 | N01 | C10 | H10 | 59.5° | 179.5° |
C10 | N01 | C01 | C03 | 81.4° | 57.2° |
C10 | N01 | C01 | H1 | 36.4° | 62.4° |
C10 | N01 | C05 | H4 | 58.2° | 49.7° |
C10 | N01 | C05 | H5 | 61.0° | 69.6° |
N01 | C10 | H8 | H9 | 120.0° | 120.1° |
N01 | C10 | H8 | H10 | 120.0° | 119.9° |
N01 | C10 | H9 | H10 | 120.0° | 120.0° |
C01 | C03 | C08 | C09 | 45.5° | 36.6° |
C01 | C03 | C08 | H2 | 119.4° | 120.3° |
C01 | C03 | C08 | H3 | 119.4° | 120.3° |
C01 | C03 | C08 | C13 | 133.5° | 144.0° |
C01 | C03 | H2 | H3 | 121.8° | 119.4° |
O01 | C14 | C09 | C16 | 179.8° | 180.0° |
O01 | C14 | C09 | C08 | 180.0° | 178.1° |
O01 | C14 | C16 | O02 | 0.0° | 0.6° |
O01 | C14 | C16 | C17 | 179.9° | 180.0° |
C14 | C09 | C08 | C03 | 179.1° | 177.1° |
C14 | C09 | C08 | C13 | 0.1° | 2.4° |
C09 | C14 | C16 | O02 | 179.8° | 179.5° |
C09 | C14 | C16 | C17 | 0.3° | 0.0° |
C09 | C14 | O01 | H17 | 180.0° | 89.9° |
C09 | C08 | C03 | C13 | 179.0° | 179.4° |
C08 | C09 | C14 | C16 | 0.2° | 1.9° |
C09 | C08 | C13 | C17 | 0.4° | 0.8° |
C09 | C08 | C03 | H2 | 73.9° | 83.7° |
C09 | C08 | C03 | H3 | 164.9° | 156.9° |
C09 | C08 | C13 | H13 | 179.6° | 179.2° |
C03 | C08 | C13 | C17 | 179.4° | 178.6° |
C08 | C03 | C01 | H1 | 47.7° | 68.5° |
C08 | C03 | H2 | H3 | 121.7° | 119.4° |
C03 | C08 | C13 | H13 | 0.6° | 1.4° |
C14 | C16 | O02 | C17 | 179.9° | 179.4° |
C14 | C16 | C17 | C13 | 0.0° | 1.6° |
C14 | C16 | C17 | H15 | 180.0° | 179.3° |
C16 | C14 | O01 | H17 | 0.2° | 90.0° |
C14 | C16 | O02 | H18 | 180.0° | 90.1° |
C08 | C13 | C17 | C16 | 0.4° | 1.1° |
C08 | C13 | C17 | H13 | 180.0° | 180.0° |
C13 | C08 | C03 | H2 | 107.1° | 95.7° |
C13 | C08 | C03 | H3 | 14.1° | 23.7° |
C08 | C13 | C17 | H15 | 179.6° | 179.7° |
O02 | C16 | C17 | C13 | 179.9° | 179.0° |
O02 | C16 | C17 | H15 | 0.1° | 0.2° |
C16 | C17 | C13 | H15 | 180.0° | 179.2° |
C16 | C17 | C13 | H13 | 179.6° | 178.8° |
C17 | C16 | O02 | H18 | 0.1° | 90.5° |
H1 | C01 | C03 | H2 | 167.1° | 171.2° |
H1 | C01 | C03 | H3 | 71.7° | 51.8° |
H4 | C05 | C06 | H6 | 54.8° | 37.5° |
H4 | C05 | C06 | H7 | 64.8° | 81.1° |
H5 | C05 | C06 | H6 | 174.0° | 157.0° |
H5 | C05 | C06 | H7 | 54.5° | 38.4° |
H8 | C10 | H9 | H10 | 120.0° | 119.9° |
H11 | C11 | C15 | H14 | 0.2° | 0.3° |
H12 | C12 | C15 | H14 | 0.7° | 0.2° |
H13 | C13 | C17 | H15 | 0.4° | 0.3° |