HO0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C03 | sing | 1.51Å | 1.42Å | |
C10 | C09 | sing | 1.53Å | 1.34Å | |
N12 | C08 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.51Å | 1.53Å | |
C13 | O11 | sing | 1.43Å | 1.42Å | |
C15 | C20 | sing | 1.48Å | 1.56Å | |
C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
C26 | C08 | sing | 1.51Å | 1.53Å | |
C26 | O27 | doub | 1.21Å | 1.25Å | |
C26 | O28 | sing | 1.34Å | 1.26Å | |
C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.49Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
C05 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
C06 | O11 | sing | 1.36Å | 1.41Å | |
C07 | C08 | sing | 1.53Å | 1.64Å | |
C08 | C09 | sing | 1.53Å | 1.41Å | |
C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
N12 | H2 | sing | 1.01Å | 1.00Å | |
N12 | H3 | sing | 1.01Å | 1.00Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.08Å | 1.08Å | |
C01 | H11 | sing | 1.08Å | 1.08Å | |
C04 | H13 | sing | 1.08Å | 1.08Å | |
C05 | H14 | sing | 1.08Å | 1.08Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H22 | sing | 1.08Å | 1.08Å | |
C25 | H23 | sing | 1.08Å | 1.08Å | |
O28 | H24 | sing | 0.97Å | 0.95Å | |
C02 | C07 | sing | 1.51Å | 1.75Å | |
C10 | H25 | sing | 1.09Å | 1.10Å | |
C09 | H4 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C10 | C09 | 128.8° | 110.6° |
C10 | C03 | C02 | 115.6° | 122.5° |
C10 | C03 | C04 | 125.5° | 117.7° |
C03 | C10 | H1 | 104.4° | 109.2° |
C03 | C10 | H25 | 104.4° | 109.2° |
C10 | C09 | C08 | 127.1° | 108.4° |
C09 | C10 | H1 | 104.5° | 109.3° |
C10 | C09 | H18 | 104.9° | 109.7° |
C09 | C10 | H25 | 104.5° | 109.3° |
C10 | C09 | H4 | 104.9° | 109.7° |
N12 | C08 | C26 | 108.4° | 109.7° |
N12 | C08 | C07 | 109.4° | 109.6° |
N12 | C08 | C09 | 109.7° | 109.7° |
C08 | N12 | H2 | 109.5° | 111.0° |
C08 | N12 | H3 | 109.5° | 111.0° |
C14 | C13 | O11 | 110.5° | 109.5° |
C13 | C14 | C15 | 119.1° | 120.1° |
C13 | C14 | C19 | 121.0° | 120.1° |
C14 | C13 | H5 | 109.2° | 109.5° |
C14 | C13 | H6 | 109.2° | 109.5° |
C13 | O11 | C06 | 116.8° | 117.0° |
O11 | C13 | H5 | 109.2° | 109.5° |
O11 | C13 | H6 | 109.2° | 109.5° |
C20 | C15 | C14 | 119.3° | 120.1° |
C20 | C15 | C16 | 120.4° | 120.2° |
C15 | C20 | C21 | 119.9° | 120.1° |
C15 | C20 | C25 | 119.7° | 120.1° |
C14 | C15 | C16 | 120.3° | 119.8° |
C15 | C14 | C19 | 119.9° | 119.9° |
C15 | C16 | C17 | 119.9° | 119.9° |
C15 | C16 | H19 | 120.1° | 120.0° |
C16 | C17 | C18 | 120.0° | 120.1° |
C16 | C17 | H7 | 120.0° | 120.0° |
C17 | C16 | H19 | 120.1° | 120.1° |
C17 | C18 | C19 | 120.0° | 120.3° |
C18 | C17 | H7 | 120.0° | 119.9° |
C17 | C18 | H20 | 120.0° | 119.9° |
C21 | C20 | C25 | 120.4° | 119.8° |
C20 | C21 | C22 | 119.7° | 119.8° |
C20 | C21 | H8 | 120.1° | 120.1° |
C20 | C25 | C24 | 119.8° | 119.8° |
C20 | C25 | H23 | 120.1° | 120.1° |
C21 | C22 | C23 | 120.0° | 120.1° |
C22 | C21 | H8 | 120.1° | 120.1° |
C21 | C22 | H9 | 120.0° | 119.9° |
C22 | C23 | C24 | 120.1° | 120.3° |
C23 | C22 | H9 | 120.0° | 119.9° |
C22 | C23 | H22 | 119.9° | 119.9° |
C23 | C24 | C25 | 119.9° | 120.1° |
C23 | C24 | H10 | 120.1° | 119.9° |
C24 | C23 | H22 | 119.9° | 119.9° |
C25 | C24 | H10 | 120.1° | 119.9° |
C24 | C25 | H23 | 120.1° | 120.0° |
C08 | C26 | O27 | 119.2° | 120.0° |
C08 | C26 | O28 | 120.3° | 120.0° |
C26 | C08 | C07 | 107.2° | 109.7° |
C26 | C08 | C09 | 113.3° | 109.8° |
O27 | C26 | O28 | 120.5° | 120.0° |
C26 | O28 | H24 | 109.5° | 117.0° |
C02 | C01 | C06 | 121.2° | 120.5° |
C01 | C02 | C03 | 119.1° | 119.7° |
C02 | C01 | H11 | 119.4° | 119.8° |
C01 | C02 | C07 | 125.1° | 117.7° |
C01 | C06 | C05 | 119.4° | 119.6° |
C01 | C06 | O11 | 121.1° | 120.2° |
C06 | C01 | H11 | 119.4° | 119.7° |
C02 | C03 | C04 | 118.9° | 119.8° |
C03 | C02 | C07 | 115.8° | 122.6° |
C03 | C04 | C05 | 121.3° | 120.6° |
C03 | C04 | H13 | 119.4° | 119.7° |
C04 | C05 | C06 | 120.1° | 119.7° |
C05 | C04 | H13 | 119.3° | 119.7° |
C04 | C05 | H14 | 119.9° | 120.2° |
C05 | C06 | O11 | 119.5° | 120.1° |
C06 | C05 | H14 | 120.0° | 120.1° |
C07 | C08 | C09 | 108.7° | 108.4° |
C08 | C07 | H15 | 108.8° | 109.2° |
C08 | C07 | H16 | 108.8° | 109.2° |
C08 | C07 | C02 | 112.1° | 110.6° |
C08 | C09 | H18 | 104.9° | 109.7° |
C08 | C09 | H4 | 104.9° | 109.7° |
C14 | C19 | C18 | 120.0° | 120.1° |
C14 | C19 | H21 | 120.0° | 120.0° |
C19 | C18 | H20 | 120.0° | 119.9° |
C18 | C19 | H21 | 120.0° | 119.9° |
H1 | C10 | H25 | 109.5° | 109.2° |
H2 | N12 | H3 | 109.5° | 111.1° |
H5 | C13 | H6 | 109.5° | 109.5° |
H15 | C07 | H16 | 109.5° | 109.3° |
H15 | C07 | C02 | 108.8° | 109.2° |
H16 | C07 | C02 | 108.8° | 109.3° |
H18 | C09 | H4 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C10 | C09 | H1 | 122.5° | 120.3° |
C03 | C10 | C09 | H25 | 122.5° | 120.3° |
C10 | C03 | C02 | C01 | 179.6° | 179.6° |
C10 | C03 | C02 | C04 | 179.5° | 179.9° |
C10 | C03 | C04 | C05 | 179.4° | 179.8° |
C03 | C10 | C09 | C08 | 8.0° | 51.1° |
C03 | C10 | H1 | H25 | 111.3° | 119.4° |
C10 | C03 | C04 | H13 | 0.6° | 0.3° |
C03 | C10 | C09 | H18 | 130.3° | 170.8° |
C10 | C03 | C02 | C07 | 0.5° | 0.7° |
C03 | C10 | C09 | H4 | 114.4° | 68.6° |
C10 | C09 | C08 | N12 | 86.6° | 49.8° |
C10 | C09 | C08 | C26 | 152.1° | 170.3° |
C09 | C10 | C03 | C02 | 10.7° | 17.8° |
C09 | C10 | C03 | C04 | 168.7° | 162.3° |
C10 | C09 | C08 | C07 | 33.0° | 69.9° |
C10 | C09 | C08 | H18 | 122.3° | 119.7° |
C10 | C09 | C08 | H4 | 122.3° | 119.8° |
C09 | C10 | H1 | H25 | 111.4° | 119.5° |
C10 | C09 | H18 | H4 | 112.1° | 120.5° |
N12 | C08 | C26 | C07 | 118.1° | 120.5° |
N12 | C08 | C26 | C09 | 122.0° | 120.6° |
N12 | C08 | C26 | O27 | 179.2° | 145.1° |
N12 | C08 | C26 | O28 | 1.0° | 35.0° |
N12 | C08 | C07 | C09 | 119.8° | 119.7° |
C08 | N12 | H2 | H3 | 120.0° | 124.0° |
N12 | C08 | C07 | H15 | 38.0° | 171.1° |
N12 | C08 | C07 | H16 | 157.2° | 51.7° |
N12 | C08 | C09 | H18 | 35.7° | 69.9° |
N12 | C08 | C07 | C02 | 82.3° | 68.6° |
N12 | C08 | C09 | H4 | 151.0° | 169.5° |
C14 | C13 | O11 | H5 | 120.1° | 120.0° |
C14 | C13 | O11 | H6 | 120.2° | 120.0° |
C13 | C14 | C15 | C20 | 0.6° | 0.1° |
C13 | C14 | C15 | C19 | 179.6° | 179.9° |
C13 | C14 | C15 | C16 | 179.8° | 179.8° |
C14 | C13 | O11 | C06 | 105.0° | 180.0° |
C13 | C14 | C19 | C18 | 179.6° | 180.0° |
C14 | C13 | H5 | H6 | 119.5° | 120.0° |
C13 | C14 | C19 | H21 | 0.4° | 0.1° |
O11 | C13 | C14 | C15 | 164.6° | 180.0° |
C13 | O11 | C06 | C01 | 40.9° | 180.0° |
C13 | O11 | C06 | C05 | 139.5° | 0.1° |
O11 | C13 | C14 | C19 | 15.8° | 0.0° |
O11 | C13 | H5 | H6 | 119.6° | 120.0° |
C20 | C15 | C14 | C16 | 179.6° | 179.7° |
C20 | C15 | C16 | C17 | 179.9° | 180.0° |
C15 | C20 | C21 | C25 | 179.4° | 179.7° |
C15 | C20 | C21 | C22 | 179.7° | 180.0° |
C15 | C20 | C25 | C24 | 179.7° | 179.8° |
C20 | C15 | C14 | C19 | 179.8° | 180.0° |
C15 | C20 | C21 | H8 | 0.3° | 0.1° |
C20 | C15 | C16 | H19 | 0.1° | 0.1° |
C15 | C20 | C25 | H23 | 0.3° | 0.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.3° |
C14 | C15 | C20 | C21 | 45.9° | 130.0° |
C14 | C15 | C20 | C25 | 133.4° | 50.3° |
C15 | C14 | C19 | C18 | 0.0° | 0.0° |
C15 | C14 | C13 | H5 | 44.4° | 60.0° |
C15 | C14 | C13 | H6 | 75.3° | 60.0° |
C14 | C15 | C16 | H19 | 179.7° | 179.8° |
C15 | C14 | C19 | H21 | 180.0° | 180.0° |
C15 | C16 | C17 | H19 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.2° | 0.0° |
C16 | C15 | C20 | C21 | 134.4° | 50.3° |
C16 | C15 | C20 | C25 | 46.2° | 129.4° |
C16 | C15 | C14 | C19 | 0.2° | 0.3° |
C15 | C16 | C17 | H7 | 179.8° | 180.0° |
C16 | C17 | C18 | H7 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.2° |
C16 | C17 | C18 | H20 | 180.0° | 180.0° |
C17 | C18 | C19 | C14 | 0.1° | 0.2° |
C17 | C18 | C19 | H20 | 180.0° | 179.8° |
C18 | C17 | C16 | H19 | 179.8° | 180.0° |
C17 | C18 | C19 | H21 | 179.9° | 179.7° |
C20 | C21 | C22 | H8 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.2° | 0.1° |
C21 | C20 | C25 | C24 | 0.3° | 0.5° |
C20 | C21 | C22 | H9 | 179.8° | 179.9° |
C21 | C20 | C25 | H23 | 179.7° | 179.7° |
C25 | C20 | C21 | C22 | 0.4° | 0.3° |
C20 | C25 | C24 | C23 | 0.1° | 0.5° |
C20 | C25 | C24 | H23 | 180.0° | 179.8° |
C25 | C20 | C21 | H8 | 179.7° | 179.8° |
C20 | C25 | C24 | H10 | 179.9° | 179.7° |
C21 | C22 | C23 | H9 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.0° | 0.1° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C22 | C23 | C24 | H22 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.0° | 0.3° |
C23 | C22 | C21 | H8 | 179.8° | 180.0° |
C22 | C23 | C24 | H10 | 180.0° | 179.9° |
C23 | C24 | C25 | H10 | 180.0° | 179.7° |
C24 | C23 | C22 | H9 | 180.0° | 179.9° |
C23 | C24 | C25 | H23 | 179.9° | 179.7° |
C25 | C24 | C23 | H22 | 180.0° | 179.8° |
C08 | C26 | O27 | O28 | 179.8° | 180.0° |
C26 | C08 | C07 | C09 | 122.8° | 119.8° |
C26 | C08 | N12 | H2 | 180.0° | 59.9° |
C26 | C08 | N12 | H3 | 60.0° | 176.0° |
C26 | C08 | C07 | H15 | 79.3° | 50.7° |
C26 | C08 | C07 | H16 | 39.9° | 68.8° |
C26 | C08 | C09 | H18 | 85.5° | 50.6° |
C08 | C26 | O28 | H24 | 179.8° | 180.0° |
C26 | C08 | C07 | C02 | 160.3° | 170.9° |
C26 | C08 | C09 | H4 | 29.8° | 69.9° |
O27 | C26 | C08 | C07 | 62.8° | 94.5° |
O27 | C26 | C08 | C09 | 57.2° | 24.5° |
O27 | C26 | O28 | H24 | 0.0° | 0.1° |
O28 | C26 | C08 | C07 | 117.0° | 85.5° |
O28 | C26 | C08 | C09 | 123.0° | 155.6° |
C02 | C01 | C06 | H11 | 180.0° | 179.9° |
C01 | C02 | C03 | C07 | 179.9° | 179.7° |
C01 | C02 | C03 | C04 | 0.1° | 0.3° |
C02 | C01 | C06 | C05 | 0.0° | 0.1° |
C02 | C01 | C06 | O11 | 179.5° | 180.0° |
C01 | C02 | C07 | C08 | 156.0° | 162.5° |
C01 | C02 | C07 | H15 | 35.6° | 77.2° |
C01 | C02 | C07 | H16 | 83.6° | 42.3° |
C06 | C01 | C02 | C03 | 0.1° | 0.3° |
C01 | C06 | C05 | C04 | 0.2° | 0.1° |
C01 | C06 | C05 | O11 | 179.5° | 179.9° |
C01 | C06 | C05 | H14 | 179.8° | 179.9° |
C06 | C01 | C02 | C07 | 179.9° | 179.4° |
C02 | C03 | C04 | C05 | 0.0° | 0.1° |
C03 | C02 | C07 | C08 | 24.1° | 17.8° |
C02 | C03 | C10 | H1 | 133.2° | 102.5° |
C03 | C02 | C01 | H11 | 179.8° | 179.8° |
C02 | C03 | C04 | H13 | 180.0° | 179.8° |
C03 | C02 | C07 | H15 | 144.5° | 102.5° |
C03 | C02 | C07 | H16 | 96.3° | 138.0° |
C02 | C03 | C10 | H25 | 111.8° | 138.1° |
C03 | C04 | C05 | H13 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.1° | 0.1° |
C04 | C03 | C10 | H1 | 46.2° | 77.4° |
C03 | C04 | C05 | H14 | 179.8° | 179.9° |
C04 | C03 | C02 | C07 | 179.9° | 179.4° |
C04 | C03 | C10 | H25 | 68.7° | 42.0° |
C04 | C05 | C06 | H14 | 180.0° | 180.0° |
C04 | C05 | C06 | O11 | 179.7° | 179.8° |
C05 | C06 | C01 | H11 | 180.0° | 180.0° |
C06 | C05 | C04 | H13 | 179.8° | 180.0° |
C06 | O11 | C13 | H5 | 134.9° | 60.0° |
C06 | O11 | C13 | H6 | 15.2° | 60.0° |
O11 | C06 | C01 | H11 | 0.5° | 0.1° |
O11 | C06 | C05 | H14 | 0.3° | 0.2° |
C07 | C08 | N12 | H2 | 63.3° | 60.6° |
C07 | C08 | N12 | H3 | 176.6° | 63.5° |
C08 | C07 | H15 | H16 | 118.8° | 119.4° |
C08 | C07 | H15 | C02 | 122.4° | 121.1° |
C08 | C07 | H16 | C02 | 122.4° | 121.1° |
C07 | C08 | C09 | H18 | 155.4° | 170.4° |
C07 | C08 | C09 | H4 | 89.3° | 49.9° |
C08 | C09 | C10 | H1 | 114.6° | 69.1° |
C09 | C08 | N12 | H2 | 55.9° | 179.5° |
C09 | C08 | N12 | H3 | 64.2° | 55.4° |
C09 | C08 | C07 | H15 | 157.8° | 69.2° |
C09 | C08 | C07 | H16 | 83.0° | 171.4° |
C08 | C09 | H18 | H4 | 112.1° | 120.5° |
C09 | C08 | C07 | C02 | 37.5° | 51.1° |
C08 | C09 | C10 | H25 | 130.5° | 171.4° |
C14 | C19 | C18 | H21 | 180.0° | 180.0° |
C19 | C14 | C13 | H5 | 136.0° | 120.0° |
C19 | C14 | C13 | H6 | 104.4° | 120.0° |
C14 | C19 | C18 | H20 | 179.9° | 180.0° |
C19 | C18 | C17 | H7 | 180.0° | 179.7° |
H1 | C10 | C09 | H18 | 7.8° | 50.6° |
H1 | C10 | C09 | H4 | 123.1° | 171.1° |
H7 | C17 | C16 | H19 | 0.2° | 0.1° |
H7 | C17 | C18 | H20 | 0.0° | 0.0° |
H8 | C21 | C22 | H9 | 0.2° | 0.0° |
H9 | C22 | C23 | H22 | 0.0° | 0.0° |
H10 | C24 | C23 | H22 | 0.0° | 0.0° |
H10 | C24 | C25 | H23 | 0.1° | 0.1° |
H11 | C01 | C02 | C07 | 0.1° | 0.5° |
H13 | C04 | C05 | H14 | 0.2° | 0.1° |
H15 | C07 | H16 | C02 | 118.8° | 119.5° |
H18 | C09 | C10 | H25 | 107.2° | 68.9° |
H20 | C18 | C19 | H21 | 0.1° | 0.0° |
H25 | C10 | C09 | H4 | 8.2° | 51.6° |