L3H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | sing | 1.53Å | 1.56Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C11 | O10 | sing | 1.45Å | 1.44Å | |
C11 | C16 | sing | 1.53Å | 1.58Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
O10 | C02 | sing | 1.35Å | 1.42Å | |
O01 | C02 | doub | 1.21Å | 1.23Å | |
C02 | N03 | sing | 1.35Å | 1.40Å | |
C16 | N15 | sing | 1.47Å | 1.52Å | |
C14 | N15 | sing | 1.47Å | 1.55Å | |
N03 | C04 | sing | 1.40Å | 1.47Å | |
N15 | C17 | sing | 1.47Å | 1.53Å | |
C04 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C17 | sing | 1.54Å | 1.54Å | |
C21 | C20 | sing | 1.51Å | 1.50Å | |
C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.54Å | 1.55Å | |
C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.50Å | |
C19 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C06 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H4 | sing | 1.08Å | 1.08Å | |
C09 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C24 | H22 | sing | 1.08Å | 1.08Å | |
C25 | H23 | sing | 1.08Å | 1.08Å | |
N03 | H24 | sing | 0.97Å | 1.00Å | |
N15 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C12 | C13 | 112.4° | 109.1° |
C12 | C11 | O10 | 108.7° | 109.5° |
C12 | C11 | C16 | 107.7° | 109.3° |
C12 | C11 | H6 | 108.1° | 109.6° |
C11 | C12 | H7 | 108.7° | 109.5° |
C11 | C12 | H8 | 108.7° | 109.5° |
C12 | C13 | C14 | 110.2° | 109.3° |
C13 | C12 | H7 | 108.7° | 109.5° |
C13 | C12 | H8 | 108.8° | 109.6° |
C12 | C13 | H9 | 109.3° | 109.6° |
C12 | C13 | H10 | 109.3° | 109.5° |
O10 | C11 | C16 | 114.7° | 109.5° |
C11 | O10 | C02 | 119.7° | 117.0° |
O10 | C11 | H6 | 109.6° | 109.5° |
C11 | C16 | N15 | 109.9° | 109.7° |
C16 | C11 | H6 | 107.9° | 109.5° |
C11 | C16 | H13 | 109.4° | 109.5° |
C11 | C16 | H14 | 109.4° | 109.4° |
C13 | C14 | N15 | 110.2° | 109.6° |
C14 | C13 | H9 | 109.3° | 109.5° |
C14 | C13 | H10 | 109.3° | 109.5° |
C13 | C14 | H11 | 109.3° | 109.4° |
C13 | C14 | H12 | 109.3° | 109.4° |
O10 | C02 | O01 | 113.1° | 120.0° |
O10 | C02 | N03 | 122.1° | 120.0° |
O01 | C02 | N03 | 124.9° | 120.0° |
C02 | N03 | C04 | 125.5° | 120.0° |
C02 | N03 | H24 | 117.3° | 120.0° |
C16 | N15 | C14 | 109.4° | 109.8° |
C16 | N15 | C17 | 113.5° | 109.4° |
N15 | C16 | H13 | 109.3° | 109.4° |
N15 | C16 | H14 | 109.3° | 109.4° |
C16 | N15 | H25 | 108.2° | 109.4° |
C14 | N15 | C17 | 109.9° | 109.4° |
N15 | C14 | H11 | 109.3° | 109.4° |
N15 | C14 | H12 | 109.3° | 109.5° |
C14 | N15 | H25 | 107.7° | 109.4° |
N03 | C04 | C09 | 121.4° | 120.0° |
N03 | C04 | C05 | 122.5° | 120.1° |
C04 | N03 | H24 | 117.3° | 120.0° |
N15 | C17 | C21 | 112.2° | 111.0° |
N15 | C17 | C18 | 110.3° | 110.8° |
N15 | C17 | H15 | 109.6° | 110.7° |
C17 | N15 | H25 | 108.0° | 109.4° |
C09 | C04 | C05 | 116.2° | 119.9° |
C04 | C09 | C08 | 122.0° | 119.9° |
C04 | C09 | H5 | 119.0° | 120.0° |
C04 | C05 | C06 | 121.0° | 119.9° |
C04 | C05 | H1 | 119.5° | 120.0° |
C09 | C08 | C07 | 121.8° | 120.1° |
C09 | C08 | H4 | 119.1° | 120.0° |
C08 | C09 | H5 | 119.0° | 120.1° |
C17 | C21 | C20 | 106.8° | 105.2° |
C21 | C17 | C18 | 105.8° | 102.4° |
C21 | C17 | H15 | 109.4° | 110.8° |
C17 | C21 | H18 | 110.1° | 110.3° |
C17 | C21 | H19 | 110.1° | 110.4° |
C21 | C20 | C22 | 129.5° | 130.4° |
C21 | C20 | C19 | 110.5° | 109.7° |
C20 | C21 | H18 | 110.1° | 110.2° |
C20 | C21 | H19 | 110.1° | 110.3° |
C05 | C06 | C07 | 121.6° | 120.1° |
C06 | C05 | H1 | 119.5° | 120.1° |
C05 | C06 | H2 | 119.2° | 119.9° |
C17 | C18 | C19 | 106.4° | 105.2° |
C18 | C17 | H15 | 109.4° | 110.8° |
C17 | C18 | H16 | 110.2° | 110.3° |
C17 | C18 | H17 | 110.3° | 110.3° |
C20 | C22 | C23 | 120.2° | 120.2° |
C22 | C20 | C19 | 120.0° | 119.9° |
C20 | C22 | H20 | 119.9° | 119.9° |
C22 | C23 | C24 | 120.3° | 120.0° |
C23 | C22 | H20 | 119.9° | 119.9° |
C22 | C23 | H21 | 119.9° | 120.0° |
C20 | C19 | C18 | 110.5° | 109.8° |
C20 | C19 | C25 | 119.8° | 119.8° |
C08 | C07 | C06 | 117.5° | 120.1° |
C08 | C07 | H3 | 121.3° | 120.0° |
C07 | C08 | H4 | 119.1° | 119.9° |
C07 | C06 | H2 | 119.2° | 120.0° |
C06 | C07 | H3 | 121.3° | 119.9° |
C23 | C24 | C25 | 119.6° | 119.9° |
C24 | C23 | H21 | 119.8° | 120.0° |
C23 | C24 | H22 | 120.2° | 120.1° |
C18 | C19 | C25 | 129.7° | 130.4° |
C19 | C18 | H16 | 110.2° | 110.3° |
C19 | C18 | H17 | 110.2° | 110.3° |
C19 | C25 | C24 | 120.0° | 120.2° |
C19 | C25 | H23 | 120.0° | 119.9° |
C25 | C24 | H22 | 120.2° | 120.0° |
C24 | C25 | H23 | 120.0° | 119.9° |
H7 | C12 | H8 | 109.5° | 109.6° |
H9 | C13 | H10 | 109.4° | 109.5° |
H11 | C14 | H12 | 109.4° | 109.4° |
H13 | C16 | H14 | 109.5° | 109.4° |
H16 | C18 | H17 | 109.5° | 110.4° |
H18 | C21 | H19 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C12 | C13 | H7 | 120.4° | 119.8° |
C11 | C12 | C13 | H8 | 120.4° | 119.9° |
C12 | C11 | O10 | C16 | 120.5° | 119.8° |
C12 | C11 | O10 | H6 | 117.9° | 120.1° |
C12 | C11 | C16 | H6 | 116.4° | 120.0° |
C11 | C12 | C13 | C14 | 56.6° | 56.9° |
C12 | C11 | O10 | C02 | 177.2° | 90.2° |
C12 | C11 | C16 | N15 | 58.9° | 59.9° |
C11 | C12 | H7 | H8 | 118.6° | 120.1° |
C11 | C12 | C13 | H9 | 176.7° | 176.8° |
C11 | C12 | C13 | H10 | 63.5° | 63.0° |
C12 | C11 | C16 | H13 | 179.0° | 180.0° |
C12 | C11 | C16 | H14 | 61.1° | 60.1° |
C13 | C12 | C11 | O10 | 68.5° | 63.0° |
C13 | C12 | C11 | C16 | 56.4° | 56.8° |
C12 | C13 | C14 | H9 | 120.2° | 120.0° |
C12 | C13 | C14 | H10 | 120.1° | 119.9° |
C12 | C13 | C14 | N15 | 57.3° | 59.9° |
C13 | C12 | C11 | H6 | 172.7° | 176.8° |
C13 | C12 | H7 | H8 | 118.7° | 120.2° |
C12 | C13 | H9 | H10 | 119.7° | 120.1° |
C12 | C13 | C14 | H11 | 62.8° | 60.1° |
C12 | C13 | C14 | H12 | 177.5° | 180.0° |
O10 | C11 | C16 | H6 | 122.5° | 120.1° |
C11 | O10 | C02 | O01 | 17.1° | 0.2° |
C11 | O10 | C02 | N03 | 163.2° | 180.0° |
O10 | C11 | C16 | N15 | 62.1° | 60.0° |
O10 | C11 | C12 | H7 | 171.1° | 177.1° |
O10 | C11 | C12 | H8 | 52.0° | 56.9° |
O10 | C11 | C16 | H13 | 57.9° | 60.1° |
O10 | C11 | C16 | H14 | 177.8° | 180.0° |
C16 | C11 | O10 | C02 | 62.2° | 150.0° |
C11 | C16 | N15 | H13 | 120.1° | 120.1° |
C11 | C16 | N15 | H14 | 120.1° | 120.0° |
C11 | C16 | N15 | C14 | 62.0° | 63.1° |
C11 | C16 | N15 | C17 | 174.9° | 176.8° |
C16 | C11 | C12 | H7 | 64.1° | 63.0° |
C16 | C11 | C12 | H8 | 176.8° | 176.8° |
C11 | C16 | H13 | H14 | 119.8° | 119.9° |
C11 | C16 | N15 | H25 | 55.1° | 56.9° |
C13 | C14 | N15 | C16 | 60.9° | 63.1° |
C13 | C14 | N15 | H11 | 120.1° | 120.0° |
C13 | C14 | N15 | H12 | 120.1° | 120.1° |
C13 | C14 | N15 | C17 | 173.8° | 176.8° |
C14 | C13 | C12 | H7 | 63.8° | 63.0° |
C14 | C13 | C12 | H8 | 177.1° | 176.8° |
C14 | C13 | H9 | H10 | 119.7° | 120.1° |
C13 | C14 | H11 | H12 | 119.7° | 119.9° |
C13 | C14 | N15 | H25 | 56.4° | 57.0° |
O10 | C02 | O01 | N03 | 179.7° | 179.8° |
O10 | C02 | N03 | C04 | 174.0° | 175.1° |
C02 | O10 | C11 | H6 | 59.3° | 29.9° |
O10 | C02 | N03 | H24 | 6.0° | 4.9° |
O01 | C02 | N03 | C04 | 6.3° | 4.6° |
O01 | C02 | N03 | H24 | 173.7° | 175.3° |
C02 | N03 | C04 | H24 | 180.0° | 180.0° |
C02 | N03 | C04 | C09 | 159.3° | 145.0° |
C02 | N03 | C04 | C05 | 22.4° | 35.4° |
C16 | N15 | C14 | C17 | 125.2° | 120.1° |
C16 | N15 | C14 | H25 | 117.3° | 120.1° |
C16 | N15 | C17 | H25 | 119.9° | 119.8° |
C16 | N15 | C17 | C21 | 49.7° | 66.5° |
C16 | N15 | C17 | C18 | 68.0° | 179.6° |
N15 | C16 | C11 | H6 | 175.3° | 179.9° |
C16 | N15 | C14 | H11 | 59.2° | 56.9° |
C16 | N15 | C14 | H12 | 178.9° | 176.8° |
N15 | C16 | H13 | H14 | 119.8° | 119.9° |
C16 | N15 | C17 | H15 | 171.5° | 57.0° |
C14 | N15 | C17 | H25 | 117.2° | 119.8° |
C14 | N15 | C17 | C21 | 73.1° | 173.1° |
C14 | N15 | C17 | C18 | 169.1° | 60.0° |
N15 | C14 | C13 | H9 | 177.5° | 179.9° |
N15 | C14 | C13 | H10 | 62.8° | 60.0° |
N15 | C14 | H11 | H12 | 119.6° | 119.9° |
C14 | N15 | C16 | H13 | 177.9° | 176.8° |
C14 | N15 | C16 | H14 | 58.1° | 56.9° |
C14 | N15 | C17 | H15 | 48.7° | 63.4° |
N03 | C04 | C09 | C05 | 178.4° | 179.6° |
N03 | C04 | C09 | C08 | 178.9° | 179.7° |
N03 | C04 | C05 | C06 | 179.7° | 179.7° |
N03 | C04 | C05 | H1 | 0.3° | 0.4° |
N03 | C04 | C09 | H5 | 1.1° | 0.4° |
N15 | C17 | C21 | C18 | 120.4° | 118.3° |
N15 | C17 | C21 | H15 | 121.9° | 123.5° |
N15 | C17 | C21 | C20 | 120.4° | 144.6° |
N15 | C17 | C18 | H15 | 120.6° | 123.3° |
N15 | C17 | C18 | C19 | 121.8° | 144.8° |
C17 | N15 | C14 | H11 | 66.0° | 63.2° |
C17 | N15 | C14 | H12 | 53.7° | 56.7° |
C17 | N15 | C16 | H13 | 54.9° | 56.7° |
C17 | N15 | C16 | H14 | 65.0° | 63.2° |
N15 | C17 | C18 | H16 | 118.8° | 96.3° |
N15 | C17 | C18 | H17 | 2.2° | 25.8° |
N15 | C17 | C21 | H18 | 0.8° | 25.8° |
N15 | C17 | C21 | H19 | 120.0° | 96.4° |
C04 | C09 | C08 | H5 | 180.0° | 179.9° |
C09 | C04 | C05 | C06 | 1.3° | 0.1° |
C04 | C09 | C08 | C07 | 0.8° | 0.1° |
C09 | C04 | C05 | H1 | 178.7° | 180.0° |
C04 | C09 | C08 | H4 | 179.2° | 179.9° |
C09 | C04 | N03 | H24 | 20.7° | 35.1° |
C05 | C04 | C09 | C08 | 0.5° | 0.1° |
C04 | C05 | C06 | H1 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.8° | 0.0° |
C04 | C05 | C06 | H2 | 179.2° | 179.9° |
C05 | C04 | C09 | H5 | 179.6° | 180.0° |
C05 | C04 | N03 | H24 | 157.6° | 144.6° |
C09 | C08 | C07 | H4 | 180.0° | 180.0° |
C09 | C08 | C07 | C06 | 1.3° | 0.0° |
C09 | C08 | C07 | H3 | 178.7° | 180.0° |
C17 | C21 | C20 | H18 | 119.6° | 118.9° |
C17 | C21 | C20 | H19 | 119.6° | 119.0° |
C21 | C17 | C18 | H15 | 117.8° | 118.2° |
C17 | C21 | C20 | C22 | 179.8° | 162.8° |
C17 | C21 | C20 | C19 | 0.1° | 17.1° |
C21 | C17 | C18 | C19 | 0.1° | 26.4° |
C21 | C17 | C18 | H16 | 119.6° | 145.3° |
C21 | C17 | C18 | H17 | 119.4° | 92.6° |
C17 | C21 | H18 | H19 | 121.2° | 122.2° |
C21 | C17 | N15 | H25 | 169.7° | 53.3° |
C20 | C21 | C17 | C18 | 0.0° | 26.3° |
C21 | C20 | C22 | C19 | 179.8° | 179.9° |
C21 | C20 | C22 | C23 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 0.2° | 0.1° |
C21 | C20 | C19 | C25 | 179.9° | 180.0° |
C20 | C21 | C17 | H15 | 117.7° | 91.9° |
C20 | C21 | H18 | H19 | 121.2° | 122.1° |
C21 | C20 | C22 | H20 | 0.0° | 0.0° |
C05 | C06 | C07 | C08 | 0.5° | 0.0° |
C05 | C06 | C07 | H2 | 180.0° | 179.9° |
C05 | C06 | C07 | H3 | 179.5° | 180.0° |
C17 | C18 | C19 | C20 | 0.2° | 17.2° |
C17 | C18 | C19 | H16 | 119.5° | 118.9° |
C17 | C18 | C19 | H17 | 119.5° | 118.9° |
C17 | C18 | C19 | C25 | 179.9° | 162.8° |
C17 | C18 | H16 | H17 | 121.4° | 122.1° |
C18 | C17 | C21 | H18 | 119.6° | 92.5° |
C18 | C17 | C21 | H19 | 119.6° | 145.3° |
C18 | C17 | N15 | H25 | 51.9° | 59.8° |
C20 | C22 | C23 | H20 | 180.0° | 180.0° |
C20 | C22 | C23 | C24 | 0.2° | 0.1° |
C22 | C20 | C19 | C18 | 179.7° | 180.0° |
C22 | C20 | C19 | C25 | 0.0° | 0.1° |
C22 | C20 | C21 | H18 | 60.2° | 78.3° |
C22 | C20 | C21 | H19 | 60.7° | 43.8° |
C20 | C22 | C23 | H21 | 179.8° | 180.0° |
C23 | C22 | C20 | C19 | 0.2° | 0.1° |
C22 | C23 | C24 | H21 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.0° | 0.0° |
C22 | C23 | C24 | H22 | 180.0° | 180.0° |
C20 | C19 | C18 | C25 | 179.7° | 179.9° |
C20 | C19 | C25 | C24 | 0.1° | 0.1° |
C20 | C19 | C18 | H16 | 119.7° | 136.1° |
C20 | C19 | C18 | H17 | 119.4° | 101.7° |
C19 | C20 | C21 | H18 | 119.7° | 101.8° |
C19 | C20 | C21 | H19 | 119.5° | 136.1° |
C19 | C20 | C22 | H20 | 179.8° | 180.0° |
C20 | C19 | C25 | H23 | 179.9° | 180.0° |
C08 | C07 | C06 | H3 | 180.0° | 180.0° |
C08 | C07 | C06 | H2 | 179.5° | 179.9° |
C07 | C08 | C09 | H5 | 179.1° | 179.9° |
C07 | C06 | C05 | H1 | 179.2° | 179.9° |
C06 | C07 | C08 | H4 | 178.7° | 180.0° |
C23 | C24 | C25 | C19 | 0.2° | 0.0° |
C23 | C24 | C25 | H22 | 180.0° | 180.0° |
C24 | C23 | C22 | H20 | 179.8° | 180.0° |
C23 | C24 | C25 | H23 | 179.8° | 180.0° |
C18 | C19 | C25 | C24 | 179.8° | 180.0° |
C19 | C18 | C17 | H15 | 117.7° | 91.9° |
C19 | C18 | H16 | H17 | 121.4° | 122.2° |
C18 | C19 | C25 | H23 | 0.2° | 0.0° |
C19 | C25 | C24 | H23 | 180.0° | 180.0° |
C25 | C19 | C18 | H16 | 60.6° | 43.9° |
C25 | C19 | C18 | H17 | 60.4° | 78.3° |
C19 | C25 | C24 | H22 | 179.9° | 180.0° |
C25 | C24 | C23 | H21 | 180.0° | 180.0° |
H1 | C05 | C06 | H2 | 0.8° | 0.0° |
H2 | C06 | C07 | H3 | 0.5° | 0.1° |
H3 | C07 | C08 | H4 | 1.3° | 0.0° |
H4 | C08 | C09 | H5 | 0.9° | 0.1° |
H6 | C11 | C12 | H7 | 52.2° | 57.0° |
H6 | C11 | C12 | H8 | 66.9° | 63.2° |
H6 | C11 | C16 | H13 | 64.6° | 60.0° |
H6 | C11 | C16 | H14 | 55.3° | 59.9° |
H7 | C12 | C13 | H9 | 56.3° | 57.0° |
H7 | C12 | C13 | H10 | 176.1° | 177.1° |
H8 | C12 | C13 | H9 | 62.8° | 63.2° |
H8 | C12 | C13 | H10 | 56.9° | 56.9° |
H9 | C13 | C14 | H11 | 57.4° | 59.9° |
H9 | C13 | C14 | H12 | 62.4° | 60.0° |
H10 | C13 | C14 | H11 | 177.1° | 180.0° |
H10 | C13 | C14 | H12 | 57.3° | 60.1° |
H11 | C14 | N15 | H25 | 176.6° | 177.0° |
H12 | C14 | N15 | H25 | 63.7° | 63.1° |
H13 | C16 | N15 | H25 | 65.0° | 63.2° |
H14 | C16 | N15 | H25 | 175.2° | 177.0° |
H15 | C17 | C18 | H16 | 1.8° | 27.0° |
H15 | C17 | C18 | H17 | 122.8° | 149.2° |
H15 | C17 | C21 | H18 | 122.7° | 149.2° |
H15 | C17 | C21 | H19 | 1.9° | 27.1° |
H15 | C17 | N15 | H25 | 68.6° | 176.8° |
H20 | C22 | C23 | H21 | 0.2° | 0.0° |
H21 | C23 | C24 | H22 | 0.0° | 0.0° |
H22 | C24 | C25 | H23 | 0.2° | 0.0° |