YE4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O26 | C27 | sing | 1.43Å | 1.39Å | |
O26 | C25 | sing | 1.43Å | 1.37Å | |
C27 | C28 | sing | 1.53Å | 1.51Å | |
C25 | C24 | sing | 1.53Å | 1.55Å | |
C28 | N23 | sing | 1.47Å | 1.40Å | |
C24 | N23 | sing | 1.47Å | 1.37Å | |
N23 | C22 | sing | 1.47Å | 1.28Å | |
C22 | C21 | sing | 1.51Å | 1.59Å | |
C21 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
C21 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
C29 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C30 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
C30 | C02 | sing | 1.47Å | 1.53Å | |
C18 | N16 | sing | 1.38Å | 1.52Å | |
O01 | C02 | doub | 1.22Å | 1.16Å | |
C02 | C03 | sing | 1.47Å | 1.49Å | |
N16 | C17 | sing | 1.47Å | 1.48Å | |
N16 | C15 | sing | 1.34Å | 1.49Å | |
C03 | C15 | doub | 1.38Å | 1.51Å | |
C03 | C04 | sing | 1.47Å | 1.55Å | |
CL11 | C10 | sing | 1.74Å | 1.81Å | |
C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
N05 | C04 | sing | 1.35Å | 1.45Å | |
N05 | C06 | sing | 1.47Å | 1.45Å | |
C04 | O14 | doub | 1.22Å | 1.22Å | |
C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
C07 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.51Å | 1.56Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.09Å | 1.10Å | |
C28 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.08Å | 1.08Å | |
C09 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
N05 | H22 | sing | 0.97Å | 1.00Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | O26 | C25 | 116.9° | 113.8° |
O26 | C27 | C28 | 115.1° | 109.2° |
O26 | C27 | H19 | 108.0° | 109.4° |
O26 | C27 | H20 | 108.0° | 109.6° |
O26 | C25 | C24 | 118.6° | 109.3° |
O26 | C25 | H18 | 107.2° | 109.5° |
O26 | C25 | H24 | 107.2° | 109.6° |
C27 | C28 | N23 | 116.2° | 109.3° |
C27 | C28 | H10 | 107.7° | 109.5° |
C27 | C28 | H11 | 107.8° | 109.5° |
C28 | C27 | H19 | 108.1° | 109.5° |
C28 | C27 | H20 | 108.1° | 109.5° |
C25 | C24 | N23 | 119.5° | 109.2° |
C25 | C24 | H9 | 106.9° | 109.5° |
C24 | C25 | H18 | 107.2° | 109.5° |
C25 | C24 | H23 | 106.9° | 109.5° |
C24 | C25 | H24 | 107.2° | 109.5° |
C28 | N23 | C24 | 119.1° | 110.8° |
C28 | N23 | C22 | 110.6° | 111.0° |
N23 | C28 | H10 | 107.8° | 109.5° |
N23 | C28 | H11 | 107.7° | 109.5° |
C24 | N23 | C22 | 110.4° | 111.0° |
N23 | C24 | H9 | 106.9° | 109.5° |
N23 | C24 | H23 | 106.9° | 109.5° |
N23 | C22 | C21 | 110.7° | 109.5° |
N23 | C22 | H7 | 109.1° | 109.5° |
N23 | C22 | H8 | 109.2° | 109.5° |
C22 | C21 | C20 | 120.3° | 119.8° |
C22 | C21 | C29 | 119.5° | 119.9° |
C21 | C22 | H7 | 109.2° | 109.5° |
C21 | C22 | H8 | 109.2° | 109.4° |
C20 | C21 | C29 | 120.1° | 120.3° |
C21 | C20 | C19 | 119.9° | 120.7° |
C21 | C20 | H6 | 120.0° | 119.6° |
C21 | C29 | C30 | 119.8° | 119.6° |
C21 | C29 | H21 | 120.1° | 120.2° |
C20 | C19 | C18 | 119.8° | 120.0° |
C19 | C20 | H6 | 120.0° | 119.7° |
C20 | C19 | H17 | 120.1° | 120.0° |
C29 | C30 | C18 | 120.2° | 120.3° |
C29 | C30 | C02 | 119.7° | 121.1° |
C30 | C29 | H21 | 120.1° | 120.2° |
C19 | C18 | C30 | 120.2° | 119.2° |
C19 | C18 | N16 | 119.3° | 120.5° |
C18 | C19 | H17 | 120.1° | 120.0° |
C18 | C30 | C02 | 120.1° | 118.6° |
C30 | C18 | N16 | 120.5° | 120.3° |
C30 | C02 | O01 | 120.1° | 121.4° |
C30 | C02 | C03 | 119.4° | 117.2° |
C18 | N16 | C17 | 119.9° | 118.6° |
C18 | N16 | C15 | 119.8° | 122.8° |
O01 | C02 | C03 | 120.5° | 121.4° |
C02 | C03 | C15 | 120.2° | 118.9° |
C02 | C03 | C04 | 120.6° | 120.6° |
C17 | N16 | C15 | 120.3° | 118.6° |
N16 | C17 | H3 | 109.5° | 109.5° |
N16 | C17 | H4 | 109.5° | 109.5° |
N16 | C17 | H5 | 109.5° | 109.4° |
N16 | C15 | C03 | 119.9° | 122.2° |
N16 | C15 | H2 | 120.0° | 118.9° |
C15 | C03 | C04 | 119.2° | 120.5° |
C03 | C15 | H2 | 120.0° | 118.9° |
C03 | C04 | N05 | 121.0° | 120.0° |
C03 | C04 | O14 | 119.6° | 120.0° |
CL11 | C10 | C09 | 119.6° | 120.0° |
CL11 | C10 | C12 | 120.3° | 120.0° |
C10 | C09 | C08 | 120.0° | 119.9° |
C09 | C10 | C12 | 120.2° | 120.0° |
C10 | C09 | H15 | 120.0° | 120.0° |
C09 | C08 | C07 | 119.9° | 120.0° |
C09 | C08 | H14 | 120.0° | 120.0° |
C08 | C09 | H15 | 120.0° | 120.0° |
C10 | C12 | C13 | 119.8° | 120.0° |
C10 | C12 | H16 | 120.1° | 120.0° |
C08 | C07 | C13 | 120.0° | 120.0° |
C08 | C07 | C06 | 120.7° | 120.0° |
C07 | C08 | H14 | 120.1° | 120.0° |
C04 | N05 | C06 | 118.0° | 120.0° |
N05 | C04 | O14 | 119.3° | 120.0° |
C04 | N05 | H22 | 121.0° | 120.0° |
N05 | C06 | C07 | 112.5° | 109.5° |
N05 | C06 | H12 | 108.7° | 109.4° |
N05 | C06 | H13 | 108.7° | 109.5° |
C06 | N05 | H22 | 121.0° | 120.0° |
C12 | C13 | C07 | 120.1° | 120.0° |
C12 | C13 | H1 | 120.0° | 120.0° |
C13 | C12 | H16 | 120.1° | 120.0° |
C13 | C07 | C06 | 119.3° | 119.9° |
C07 | C13 | H1 | 119.9° | 120.0° |
C07 | C06 | H12 | 108.7° | 109.4° |
C07 | C06 | H13 | 108.7° | 109.5° |
H3 | C17 | H4 | 109.5° | 109.5° |
H3 | C17 | H5 | 109.5° | 109.5° |
H4 | C17 | H5 | 109.5° | 109.5° |
H7 | C22 | H8 | 109.5° | 109.5° |
H9 | C24 | H23 | 109.5° | 109.5° |
H10 | C28 | H11 | 109.5° | 109.5° |
H12 | C06 | H13 | 109.4° | 109.5° |
H18 | C25 | H24 | 109.4° | 109.6° |
H19 | C27 | H20 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O26 | C27 | C28 | H19 | 120.8° | 119.8° |
O26 | C27 | C28 | H20 | 120.8° | 120.0° |
C27 | O26 | C25 | C24 | 20.4° | 58.7° |
O26 | C27 | C28 | N23 | 43.5° | 56.8° |
O26 | C27 | C28 | H10 | 164.5° | 63.1° |
O26 | C27 | C28 | H11 | 77.5° | 176.8° |
C27 | O26 | C25 | H18 | 141.7° | 178.6° |
O26 | C27 | H19 | H20 | 117.4° | 120.1° |
C27 | O26 | C25 | H24 | 101.0° | 61.3° |
C25 | O26 | C27 | C28 | 42.0° | 58.7° |
O26 | C25 | C24 | H18 | 121.3° | 119.9° |
O26 | C25 | C24 | H24 | 121.3° | 120.0° |
O26 | C25 | C24 | N23 | 1.6° | 56.8° |
O26 | C25 | C24 | H9 | 123.0° | 176.8° |
O26 | C25 | H18 | H24 | 115.9° | 120.2° |
C25 | O26 | C27 | H19 | 78.8° | 61.2° |
C25 | O26 | C27 | H20 | 162.8° | 178.6° |
O26 | C25 | C24 | H23 | 119.8° | 63.1° |
C27 | C28 | N23 | H10 | 121.0° | 120.0° |
C27 | C28 | N23 | H11 | 121.0° | 120.0° |
C27 | C28 | N23 | C24 | 21.6° | 58.6° |
C27 | C28 | N23 | C22 | 107.9° | 177.6° |
C27 | C28 | H10 | H11 | 116.9° | 120.1° |
C28 | C27 | H19 | H20 | 117.5° | 120.1° |
C25 | C24 | N23 | C28 | 0.1° | 58.6° |
C25 | C24 | N23 | H9 | 121.4° | 119.9° |
C25 | C24 | N23 | H23 | 121.4° | 119.9° |
C25 | C24 | N23 | C22 | 129.4° | 177.6° |
C25 | C24 | H9 | H23 | 115.5° | 120.1° |
C24 | C25 | H18 | H24 | 115.9° | 120.1° |
C28 | N23 | C24 | C22 | 129.5° | 123.8° |
C28 | N23 | C22 | C21 | 161.9° | 66.4° |
C28 | N23 | C22 | H7 | 77.9° | 53.6° |
C28 | N23 | C22 | H8 | 41.7° | 173.7° |
C28 | N23 | C24 | H9 | 121.4° | 178.5° |
N23 | C28 | H10 | H11 | 116.9° | 120.1° |
N23 | C28 | C27 | H19 | 77.3° | 63.0° |
N23 | C28 | C27 | H20 | 164.3° | 176.8° |
C28 | N23 | C24 | H23 | 121.5° | 61.3° |
C24 | N23 | C22 | C21 | 64.2° | 170.0° |
C24 | N23 | C22 | H7 | 56.0° | 70.0° |
C24 | N23 | C22 | H8 | 175.7° | 50.0° |
N23 | C24 | H9 | H23 | 115.5° | 120.1° |
C24 | N23 | C28 | H10 | 142.5° | 61.3° |
C24 | N23 | C28 | H11 | 99.4° | 178.6° |
N23 | C24 | C25 | H18 | 119.7° | 176.7° |
N23 | C24 | C25 | H24 | 122.9° | 63.2° |
N23 | C22 | C21 | H7 | 120.2° | 120.0° |
N23 | C22 | C21 | H8 | 120.2° | 120.0° |
N23 | C22 | C21 | C20 | 45.4° | 90.0° |
N23 | C22 | C21 | C29 | 134.7° | 89.9° |
N23 | C22 | H7 | H8 | 119.4° | 120.0° |
C22 | N23 | C24 | H9 | 109.1° | 57.7° |
C22 | N23 | C28 | H10 | 13.1° | 62.4° |
C22 | N23 | C28 | H11 | 131.1° | 57.6° |
C22 | N23 | C24 | H23 | 8.0° | 62.5° |
C22 | C21 | C20 | C29 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 179.9° | 179.9° |
C22 | C21 | C29 | C30 | 180.0° | 180.0° |
C22 | C21 | C20 | H6 | 0.1° | 0.0° |
C21 | C22 | H7 | H8 | 119.5° | 120.0° |
C22 | C21 | C29 | H21 | 0.0° | 0.1° |
C21 | C20 | C19 | H6 | 180.0° | 179.9° |
C20 | C21 | C29 | C30 | 0.0° | 0.1° |
C21 | C20 | C19 | C18 | 0.2° | 0.1° |
C20 | C21 | C22 | H7 | 165.5° | 150.0° |
C20 | C21 | C22 | H8 | 74.8° | 30.0° |
C21 | C20 | C19 | H17 | 179.8° | 180.0° |
C20 | C21 | C29 | H21 | 179.9° | 179.9° |
C29 | C21 | C20 | C19 | 0.2° | 0.0° |
C21 | C29 | C30 | H21 | 180.0° | 179.9° |
C21 | C29 | C30 | C18 | 0.0° | 0.1° |
C21 | C29 | C30 | C02 | 179.8° | 179.7° |
C29 | C21 | C20 | H6 | 179.8° | 180.0° |
C29 | C21 | C22 | H7 | 14.5° | 30.1° |
C29 | C21 | C22 | H8 | 105.2° | 150.1° |
C20 | C19 | C18 | H17 | 180.0° | 180.0° |
C20 | C19 | C18 | C30 | 0.2° | 0.0° |
C20 | C19 | C18 | N16 | 179.9° | 180.0° |
C29 | C30 | C18 | C19 | 0.0° | 0.0° |
C29 | C30 | C18 | C02 | 179.8° | 179.8° |
C29 | C30 | C18 | N16 | 180.0° | 180.0° |
C29 | C30 | C02 | O01 | 0.6° | 0.0° |
C29 | C30 | C02 | C03 | 179.7° | 180.0° |
C19 | C18 | C30 | N16 | 180.0° | 180.0° |
C19 | C18 | C30 | C02 | 179.7° | 179.8° |
C19 | C18 | N16 | C17 | 0.0° | 0.0° |
C19 | C18 | N16 | C15 | 180.0° | 180.0° |
C18 | C19 | C20 | H6 | 179.8° | 180.0° |
C18 | C30 | C02 | O01 | 179.7° | 179.8° |
C18 | C30 | C02 | C03 | 0.5° | 0.2° |
C30 | C18 | N16 | C17 | 180.0° | 180.0° |
C30 | C18 | N16 | C15 | 0.0° | 0.0° |
C30 | C18 | C19 | H17 | 179.9° | 180.0° |
C18 | C30 | C29 | H21 | 180.0° | 180.0° |
C02 | C30 | C18 | N16 | 0.2° | 0.2° |
C30 | C02 | O01 | C03 | 179.2° | 180.0° |
C30 | C02 | C03 | C15 | 0.6° | 0.0° |
C30 | C02 | C03 | C04 | 179.7° | 180.0° |
C02 | C30 | C29 | H21 | 0.2° | 0.2° |
C18 | N16 | C17 | C15 | 180.0° | 180.0° |
C18 | N16 | C15 | C03 | 0.0° | 0.3° |
C18 | N16 | C15 | H2 | 180.0° | 180.0° |
C18 | N16 | C17 | H3 | 180.0° | 90.0° |
C18 | N16 | C17 | H4 | 60.0° | 150.0° |
C18 | N16 | C17 | H5 | 60.0° | 30.0° |
N16 | C18 | C19 | H17 | 0.1° | 0.0° |
O01 | C02 | C03 | C15 | 179.7° | 180.0° |
O01 | C02 | C03 | C04 | 0.6° | 0.0° |
C02 | C03 | C15 | N16 | 0.3° | 0.3° |
C02 | C03 | C15 | C04 | 179.7° | 180.0° |
C02 | C03 | C04 | N05 | 1.3° | 5.7° |
C02 | C03 | C04 | O14 | 179.9° | 174.3° |
C02 | C03 | C15 | H2 | 179.7° | 179.9° |
C17 | N16 | C15 | C03 | 180.0° | 179.7° |
C17 | N16 | C15 | H2 | 0.0° | 0.1° |
N16 | C17 | H3 | H4 | 120.0° | 120.0° |
N16 | C17 | H3 | H5 | 120.0° | 120.0° |
N16 | C17 | H4 | H5 | 120.0° | 120.0° |
N16 | C15 | C03 | H2 | 180.0° | 179.6° |
N16 | C15 | C03 | C04 | 179.9° | 179.7° |
C15 | N16 | C17 | H3 | 0.0° | 90.0° |
C15 | N16 | C17 | H4 | 120.0° | 30.0° |
C15 | N16 | C17 | H5 | 120.0° | 150.0° |
C15 | C03 | C04 | N05 | 179.0° | 174.4° |
C15 | C03 | C04 | O14 | 0.2° | 5.7° |
C03 | C04 | N05 | O14 | 178.8° | 179.9° |
C03 | C04 | N05 | C06 | 179.2° | 174.9° |
C04 | C03 | C15 | H2 | 0.1° | 0.1° |
C03 | C04 | N05 | H22 | 0.9° | 5.0° |
CL11 | C10 | C09 | C12 | 179.9° | 179.7° |
CL11 | C10 | C09 | C08 | 180.0° | 179.7° |
CL11 | C10 | C12 | C13 | 179.9° | 179.7° |
CL11 | C10 | C09 | H15 | 0.0° | 0.4° |
CL11 | C10 | C12 | H16 | 0.1° | 0.2° |
C10 | C09 | C08 | H15 | 180.0° | 179.9° |
C10 | C09 | C08 | C07 | 0.3° | 0.1° |
C09 | C10 | C12 | C13 | 0.1° | 0.0° |
C10 | C09 | C08 | H14 | 179.7° | 180.0° |
C09 | C10 | C12 | H16 | 179.8° | 179.9° |
C08 | C09 | C10 | C12 | 0.1° | 0.0° |
C09 | C08 | C07 | H14 | 180.0° | 179.9° |
C09 | C08 | C07 | C13 | 0.7° | 0.0° |
C09 | C08 | C07 | C06 | 179.7° | 180.0° |
C10 | C12 | C13 | H16 | 180.0° | 179.9° |
C10 | C12 | C13 | C07 | 0.2° | 0.0° |
C10 | C12 | C13 | H1 | 179.7° | 179.9° |
C12 | C10 | C09 | H15 | 179.9° | 179.9° |
C08 | C07 | C06 | N05 | 35.8° | 89.9° |
C08 | C07 | C13 | C12 | 0.6° | 0.0° |
C08 | C07 | C13 | C06 | 179.0° | 180.0° |
C08 | C07 | C13 | H1 | 179.4° | 179.9° |
C08 | C07 | C06 | H12 | 156.3° | 30.0° |
C08 | C07 | C06 | H13 | 84.6° | 150.0° |
C07 | C08 | C09 | H15 | 179.7° | 180.0° |
C04 | N05 | C06 | H22 | 180.0° | 179.9° |
C04 | N05 | C06 | C07 | 86.3° | 179.9° |
C04 | N05 | C06 | H12 | 153.3° | 60.0° |
C04 | N05 | C06 | H13 | 34.2° | 60.0° |
C06 | N05 | C04 | O14 | 0.3° | 5.2° |
N05 | C06 | C07 | C13 | 145.1° | 90.0° |
N05 | C06 | C07 | H12 | 120.5° | 120.0° |
N05 | C06 | C07 | H13 | 120.5° | 120.1° |
N05 | C06 | H12 | H13 | 118.6° | 120.0° |
O14 | C04 | N05 | H22 | 179.7° | 174.9° |
C12 | C13 | C07 | H1 | 180.0° | 179.9° |
C12 | C13 | C07 | C06 | 179.7° | 179.9° |
C13 | C07 | C06 | H12 | 24.7° | 150.0° |
C13 | C07 | C06 | H13 | 94.4° | 30.0° |
C13 | C07 | C08 | H14 | 179.4° | 179.9° |
C07 | C13 | C12 | H16 | 179.8° | 180.0° |
C06 | C07 | C13 | H1 | 0.3° | 0.0° |
C07 | C06 | H12 | H13 | 118.6° | 120.0° |
C06 | C07 | C08 | H14 | 0.3° | 0.1° |
C07 | C06 | N05 | H22 | 93.7° | 0.0° |
H1 | C13 | C12 | H16 | 0.2° | 0.1° |
H3 | C17 | H4 | H5 | 120.0° | 120.0° |
H6 | C20 | C19 | H17 | 0.2° | 0.0° |
H9 | C24 | C25 | H18 | 1.7° | 63.3° |
H9 | C24 | C25 | H24 | 115.7° | 56.8° |
H10 | C28 | C27 | H19 | 43.7° | 177.0° |
H10 | C28 | C27 | H20 | 74.7° | 56.8° |
H11 | C28 | C27 | H19 | 161.7° | 56.9° |
H11 | C28 | C27 | H20 | 43.3° | 63.2° |
H12 | C06 | N05 | H22 | 26.7° | 120.0° |
H13 | C06 | N05 | H22 | 145.8° | 120.1° |
H14 | C08 | C09 | H15 | 0.3° | 0.1° |
H18 | C25 | C24 | H23 | 118.9° | 56.8° |
H23 | C24 | C25 | H24 | 1.5° | 176.9° |