9US
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O24 | C19 | sing | 1.34Å | 1.40Å | |
O14 | C12 | doub | 1.22Å | 1.20Å | |
C11 | C06 | sing | 1.51Å | 1.54Å | |
C19 | C20 | sing | 1.50Å | 1.52Å | |
C19 | C18 | doub | 1.38Å | 1.33Å | |
C12 | C18 | sing | 1.47Å | 1.52Å | |
C12 | C01 | sing | 1.48Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C18 | C23 | sing | 1.47Å | 1.53Å | |
O13 | C10 | doub | 1.22Å | 1.19Å | |
C06 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
C29 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
C29 | C28 | sing | 1.36Å | 1.38Å | Aromatic |
C01 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
C30 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C05 | sing | 1.47Å | 1.38Å | |
C10 | N09 | sing | 1.35Å | 1.32Å | |
C23 | O25 | doub | 1.21Å | 1.19Å | |
C23 | C22 | sing | 1.51Å | 1.52Å | |
C05 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
C28 | C27 | doub | 1.41Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C02 | C03 | doub | 1.37Å | 1.37Å | Aromatic |
C15 | N09 | sing | 1.40Å | 1.45Å | |
C15 | C26 | doub | 1.41Å | 1.37Å | Aromatic |
N09 | C08 | sing | 1.34Å | 1.36Å | |
C27 | C26 | sing | 1.42Å | 1.39Å | Aromatic |
C27 | C34 | sing | 1.41Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C04 | N07 | sing | 1.38Å | 1.32Å | |
C26 | C31 | sing | 1.40Å | 1.38Å | Aromatic |
C34 | C33 | doub | 1.36Å | 1.38Å | Aromatic |
C08 | N07 | sing | 1.34Å | 1.35Å | |
C08 | O16 | doub | 1.22Å | 1.19Å | |
N07 | C17 | sing | 1.47Å | 1.46Å | |
C31 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.08Å | 1.08Å | |
C02 | H11 | sing | 1.08Å | 1.08Å | |
C03 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.08Å | 1.08Å | |
C31 | H20 | sing | 1.08Å | 1.08Å | |
C32 | H21 | sing | 1.08Å | 1.08Å | |
C33 | H22 | sing | 1.08Å | 1.08Å | |
C34 | H23 | sing | 1.08Å | 1.08Å | |
O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O24 | C19 | C20 | 116.5° | 118.7° |
O24 | C19 | C18 | 121.8° | 118.7° |
C19 | O24 | H24 | 109.5° | 117.0° |
O14 | C12 | C18 | 120.2° | 120.0° |
O14 | C12 | C01 | 117.5° | 120.0° |
C11 | C06 | C01 | 115.6° | 120.4° |
C11 | C06 | C05 | 124.3° | 120.4° |
C06 | C11 | H13 | 109.5° | 109.5° |
C06 | C11 | H14 | 109.5° | 109.5° |
C06 | C11 | H15 | 109.5° | 109.5° |
C20 | C19 | C18 | 121.5° | 122.5° |
C19 | C20 | C21 | 112.6° | 111.1° |
C19 | C20 | H4 | 108.7° | 109.1° |
C19 | C20 | H5 | 108.7° | 109.1° |
C19 | C18 | C12 | 121.5° | 119.9° |
C19 | C18 | C23 | 119.5° | 120.1° |
C18 | C12 | C01 | 122.2° | 120.0° |
C12 | C18 | C23 | 118.7° | 120.0° |
C12 | C01 | C06 | 120.4° | 120.0° |
C12 | C01 | C02 | 118.5° | 120.0° |
C20 | C21 | C22 | 112.1° | 109.3° |
C21 | C20 | H4 | 108.7° | 109.2° |
C21 | C20 | H5 | 108.7° | 109.2° |
C20 | C21 | H6 | 108.8° | 109.5° |
C20 | C21 | H7 | 108.8° | 109.6° |
C18 | C23 | O25 | 121.0° | 121.2° |
C18 | C23 | C22 | 118.8° | 117.7° |
O13 | C10 | C05 | 124.3° | 120.9° |
O13 | C10 | N09 | 115.4° | 120.9° |
C01 | C06 | C05 | 120.1° | 119.2° |
C06 | C01 | C02 | 121.1° | 120.1° |
C06 | C05 | C10 | 124.5° | 121.6° |
C06 | C05 | C04 | 117.8° | 120.1° |
C30 | C29 | C28 | 118.7° | 121.1° |
C29 | C30 | C15 | 121.6° | 120.8° |
C30 | C29 | H18 | 120.7° | 119.5° |
C29 | C30 | H19 | 119.2° | 119.6° |
C29 | C28 | C27 | 119.8° | 119.9° |
C29 | C28 | H10 | 120.1° | 120.0° |
C28 | C29 | H18 | 120.6° | 119.4° |
C01 | C02 | C03 | 119.4° | 120.7° |
C01 | C02 | H11 | 120.3° | 119.7° |
C30 | C15 | N09 | 114.5° | 120.3° |
C30 | C15 | C26 | 119.6° | 119.4° |
C15 | C30 | H19 | 119.2° | 119.6° |
C05 | C10 | N09 | 120.3° | 118.2° |
C10 | C05 | C04 | 117.7° | 118.2° |
C10 | N09 | C15 | 120.6° | 119.4° |
C10 | N09 | C08 | 120.5° | 121.2° |
O25 | C23 | C22 | 120.2° | 121.2° |
C23 | C22 | C21 | 110.8° | 107.5° |
C23 | C22 | H8 | 109.1° | 109.8° |
C23 | C22 | H9 | 109.1° | 109.9° |
C05 | C04 | C03 | 121.2° | 119.8° |
C05 | C04 | N07 | 121.1° | 118.7° |
C28 | C27 | C26 | 121.3° | 119.5° |
C28 | C27 | C34 | 118.9° | 121.2° |
C27 | C28 | H10 | 120.1° | 120.0° |
C22 | C21 | H6 | 108.8° | 109.4° |
C22 | C21 | H7 | 108.8° | 109.5° |
C21 | C22 | H8 | 109.1° | 109.8° |
C21 | C22 | H9 | 109.1° | 109.9° |
C02 | C03 | C04 | 120.4° | 120.1° |
C03 | C02 | H11 | 120.3° | 119.7° |
C02 | C03 | H12 | 119.8° | 120.0° |
N09 | C15 | C26 | 125.8° | 120.3° |
C15 | N09 | C08 | 118.8° | 119.3° |
C15 | C26 | C27 | 119.0° | 119.3° |
C15 | C26 | C31 | 120.2° | 121.3° |
N09 | C08 | N07 | 120.1° | 122.8° |
N09 | C08 | O16 | 120.8° | 118.6° |
C26 | C27 | C34 | 119.7° | 119.4° |
C27 | C26 | C31 | 120.8° | 119.4° |
C27 | C34 | C33 | 119.5° | 119.6° |
C27 | C34 | H23 | 120.2° | 120.2° |
C03 | C04 | N07 | 117.7° | 121.5° |
C04 | C03 | H12 | 119.8° | 119.9° |
C04 | N07 | C08 | 120.3° | 120.8° |
C04 | N07 | C17 | 120.6° | 119.6° |
C26 | C31 | C32 | 119.3° | 119.6° |
C26 | C31 | H20 | 120.4° | 120.1° |
C34 | C33 | C32 | 120.7° | 121.0° |
C34 | C33 | H22 | 119.7° | 119.6° |
C33 | C34 | H23 | 120.3° | 120.1° |
N07 | C08 | O16 | 119.1° | 118.6° |
C08 | N07 | C17 | 119.2° | 119.6° |
N07 | C17 | H1 | 109.5° | 109.5° |
N07 | C17 | H2 | 109.4° | 109.5° |
N07 | C17 | H3 | 109.4° | 109.5° |
C31 | C32 | C33 | 120.1° | 121.0° |
C32 | C31 | H20 | 120.3° | 120.2° |
C31 | C32 | H21 | 119.9° | 119.5° |
C33 | C32 | H21 | 120.0° | 119.5° |
C32 | C33 | H22 | 119.6° | 119.4° |
H1 | C17 | H2 | 109.4° | 109.5° |
H1 | C17 | H3 | 109.4° | 109.4° |
H2 | C17 | H3 | 109.5° | 109.5° |
H4 | C20 | H5 | 109.5° | 109.1° |
H6 | C21 | H7 | 109.4° | 109.5° |
H8 | C22 | H9 | 109.5° | 109.9° |
H13 | C11 | H14 | 109.5° | 109.5° |
H13 | C11 | H15 | 109.5° | 109.4° |
H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O24 | C19 | C20 | C18 | 174.5° | 180.0° |
O24 | C19 | C18 | C12 | 6.5° | 0.5° |
O24 | C19 | C20 | C21 | 159.2° | 157.9° |
O24 | C19 | C18 | C23 | 167.0° | 179.4° |
O24 | C19 | C20 | H4 | 80.3° | 37.5° |
O24 | C19 | C20 | H5 | 38.7° | 81.6° |
O14 | C12 | C18 | C19 | 9.3° | 66.1° |
O14 | C12 | C18 | C01 | 178.2° | 180.0° |
O14 | C12 | C18 | C23 | 164.2° | 113.8° |
O14 | C12 | C01 | C06 | 78.8° | 5.1° |
O14 | C12 | C01 | C02 | 99.3° | 174.9° |
C11 | C06 | C01 | C12 | 1.3° | 0.0° |
C11 | C06 | C01 | C05 | 179.6° | 179.9° |
C11 | C06 | C01 | C02 | 179.4° | 180.0° |
C11 | C06 | C05 | C10 | 0.2° | 0.0° |
C11 | C06 | C05 | C04 | 179.5° | 180.0° |
C06 | C11 | H13 | H14 | 120.0° | 120.1° |
C06 | C11 | H13 | H15 | 120.0° | 120.0° |
C06 | C11 | H14 | H15 | 120.0° | 120.0° |
C20 | C19 | C18 | C12 | 167.8° | 179.4° |
C19 | C20 | C21 | H4 | 120.5° | 120.4° |
C19 | C20 | C21 | H5 | 120.5° | 120.4° |
C20 | C19 | C18 | C23 | 18.8° | 0.6° |
C19 | C20 | C21 | C22 | 51.1° | 53.5° |
C19 | C20 | H4 | H5 | 118.6° | 119.1° |
C19 | C20 | C21 | H6 | 171.5° | 173.3° |
C19 | C20 | C21 | H7 | 69.3° | 66.5° |
C20 | C19 | O24 | H24 | 172.3° | 178.8° |
C19 | C18 | C12 | C23 | 173.5° | 179.9° |
C19 | C18 | C12 | C01 | 168.9° | 113.9° |
C18 | C19 | C20 | C21 | 15.3° | 22.1° |
C19 | C18 | C23 | O25 | 161.8° | 168.2° |
C19 | C18 | C23 | C22 | 17.4° | 11.9° |
C18 | C19 | C20 | H4 | 105.1° | 142.5° |
C18 | C19 | C20 | H5 | 135.8° | 98.3° |
C18 | C19 | O24 | H24 | 2.2° | 1.2° |
C18 | C12 | C01 | C06 | 102.9° | 174.8° |
C18 | C12 | C01 | C02 | 79.0° | 5.2° |
C12 | C18 | C23 | O25 | 11.9° | 11.8° |
C12 | C18 | C23 | C22 | 168.9° | 168.2° |
C01 | C12 | C18 | C23 | 17.5° | 66.1° |
C12 | C01 | C06 | C02 | 178.0° | 180.0° |
C12 | C01 | C06 | C05 | 178.2° | 180.0° |
C12 | C01 | C02 | C03 | 178.4° | 180.0° |
C12 | C01 | C02 | H11 | 1.6° | 0.0° |
C20 | C21 | C22 | C23 | 51.0° | 63.2° |
C20 | C21 | C22 | H6 | 120.4° | 119.9° |
C20 | C21 | C22 | H7 | 120.4° | 120.0° |
C21 | C20 | H4 | H5 | 118.6° | 119.3° |
C20 | C21 | H6 | H7 | 118.8° | 120.2° |
C20 | C21 | C22 | H8 | 171.2° | 56.2° |
C20 | C21 | C22 | H9 | 69.2° | 177.2° |
C18 | C23 | O25 | C22 | 179.2° | 180.0° |
C18 | C23 | C22 | C21 | 18.1° | 42.7° |
C18 | C23 | C22 | H8 | 138.3° | 76.8° |
C18 | C23 | C22 | H9 | 102.1° | 162.3° |
O13 | C10 | C05 | C06 | 1.1° | 0.2° |
O13 | C10 | C05 | N09 | 177.9° | 179.8° |
O13 | C10 | C05 | C04 | 179.3° | 179.8° |
O13 | C10 | N09 | C15 | 4.6° | 0.2° |
O13 | C10 | N09 | C08 | 179.8° | 179.8° |
C01 | C06 | C05 | C10 | 179.7° | 180.0° |
C01 | C06 | C05 | C04 | 0.1° | 0.0° |
C06 | C01 | C02 | C03 | 0.3° | 0.0° |
C06 | C01 | C02 | H11 | 179.7° | 180.0° |
C01 | C06 | C11 | H13 | 90.2° | 86.4° |
C01 | C06 | C11 | H14 | 149.8° | 153.6° |
C01 | C06 | C11 | H15 | 29.8° | 33.6° |
C05 | C06 | C01 | C02 | 0.2° | 0.0° |
C06 | C05 | C10 | C04 | 179.7° | 180.0° |
C06 | C05 | C10 | N09 | 179.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.0° | 0.1° |
C06 | C05 | C04 | N07 | 179.9° | 180.0° |
C05 | C06 | C11 | H13 | 90.3° | 93.7° |
C05 | C06 | C11 | H14 | 29.7° | 26.3° |
C05 | C06 | C11 | H15 | 149.7° | 146.4° |
C30 | C29 | C28 | H18 | 180.0° | 180.0° |
C29 | C30 | C15 | H19 | 180.0° | 179.9° |
C30 | C29 | C28 | C27 | 1.7° | 0.2° |
C29 | C30 | C15 | N09 | 178.5° | 180.0° |
C29 | C30 | C15 | C26 | 1.0° | 0.3° |
C30 | C29 | C28 | H10 | 178.3° | 180.0° |
C28 | C29 | C30 | C15 | 0.7° | 0.0° |
C29 | C28 | C27 | H10 | 180.0° | 179.8° |
C29 | C28 | C27 | C26 | 1.1° | 0.3° |
C29 | C28 | C27 | C34 | 179.1° | 179.8° |
C28 | C29 | C30 | H19 | 179.3° | 180.0° |
C01 | C02 | C03 | H11 | 180.0° | 179.9° |
C01 | C02 | C03 | C04 | 0.3° | 0.1° |
C01 | C02 | C03 | H12 | 179.7° | 180.0° |
C30 | C15 | N09 | C10 | 78.4° | 89.7° |
C30 | C15 | N09 | C26 | 177.3° | 179.7° |
C30 | C15 | N09 | C08 | 96.9° | 90.3° |
C30 | C15 | C26 | C27 | 1.6° | 0.2° |
C30 | C15 | C26 | C31 | 179.4° | 179.7° |
C15 | C30 | C29 | H18 | 179.3° | 180.0° |
C05 | C10 | N09 | C15 | 177.3° | 179.9° |
C05 | C10 | N09 | C08 | 2.1° | 0.0° |
C10 | C05 | C04 | C03 | 179.7° | 180.0° |
C10 | C05 | C04 | N07 | 0.4° | 0.0° |
N09 | C10 | C05 | C04 | 1.3° | 0.1° |
C10 | N09 | C15 | C08 | 175.3° | 180.0° |
C10 | N09 | C15 | C26 | 104.3° | 90.0° |
C10 | N09 | C08 | N07 | 1.9° | 0.0° |
C10 | N09 | C08 | O16 | 179.3° | 180.0° |
O25 | C23 | C22 | C21 | 162.7° | 137.3° |
O25 | C23 | C22 | H8 | 42.5° | 103.2° |
O25 | C23 | C22 | H9 | 77.1° | 17.8° |
C23 | C22 | C21 | H8 | 120.2° | 119.5° |
C23 | C22 | C21 | H9 | 120.2° | 119.5° |
C23 | C22 | C21 | H6 | 171.4° | 176.8° |
C23 | C22 | C21 | H7 | 69.4° | 56.8° |
C23 | C22 | H8 | H9 | 119.4° | 121.0° |
C05 | C04 | C03 | C02 | 0.1° | 0.1° |
C05 | C04 | C03 | N07 | 179.9° | 179.9° |
C05 | C04 | N07 | C08 | 0.3° | 0.0° |
C05 | C04 | N07 | C17 | 179.8° | 179.9° |
C05 | C04 | C03 | H12 | 179.9° | 180.0° |
C28 | C27 | C26 | C15 | 0.6° | 0.0° |
C28 | C27 | C26 | C34 | 179.8° | 180.0° |
C28 | C27 | C26 | C31 | 179.6° | 179.9° |
C28 | C27 | C34 | C33 | 179.8° | 179.9° |
C27 | C28 | C29 | H18 | 178.3° | 179.8° |
C28 | C27 | C34 | H23 | 0.2° | 0.0° |
C22 | C21 | C20 | H4 | 69.4° | 173.9° |
C22 | C21 | C20 | H5 | 171.6° | 66.9° |
C22 | C21 | H6 | H7 | 118.8° | 120.0° |
C21 | C22 | H8 | H9 | 119.4° | 121.0° |
C02 | C03 | C04 | H12 | 180.0° | 179.9° |
C02 | C03 | C04 | N07 | 180.0° | 180.0° |
N09 | C15 | C26 | C27 | 178.8° | 180.0° |
N09 | C15 | C26 | C31 | 2.2° | 0.0° |
C15 | N09 | C08 | N07 | 177.2° | 180.0° |
C15 | N09 | C08 | O16 | 4.0° | 0.0° |
N09 | C15 | C30 | H19 | 1.5° | 0.1° |
C26 | C15 | N09 | C08 | 80.4° | 90.0° |
C15 | C26 | C27 | C31 | 179.0° | 179.9° |
C15 | C26 | C27 | C34 | 179.2° | 180.0° |
C15 | C26 | C31 | C32 | 179.5° | 180.0° |
C26 | C15 | C30 | H19 | 179.0° | 179.8° |
C15 | C26 | C31 | H20 | 0.5° | 0.1° |
N09 | C08 | N07 | C04 | 1.0° | 0.0° |
N09 | C08 | N07 | O16 | 178.8° | 180.0° |
N09 | C08 | N07 | C17 | 179.1° | 179.9° |
C26 | C27 | C34 | C33 | 0.0° | 0.1° |
C27 | C26 | C31 | C32 | 0.5° | 0.1° |
C26 | C27 | C28 | H10 | 178.9° | 179.9° |
C27 | C26 | C31 | H20 | 179.5° | 180.0° |
C26 | C27 | C34 | H23 | 180.0° | 180.0° |
C34 | C27 | C26 | C31 | 0.2° | 0.1° |
C27 | C34 | C33 | H23 | 180.0° | 179.9° |
C27 | C34 | C33 | C32 | 0.1° | 0.1° |
C34 | C27 | C28 | H10 | 0.9° | 0.0° |
C27 | C34 | C33 | H22 | 179.8° | 180.0° |
C03 | C04 | N07 | C08 | 179.8° | 179.9° |
C03 | C04 | N07 | C17 | 0.1° | 0.0° |
C04 | C03 | C02 | H11 | 179.8° | 180.0° |
C04 | N07 | C08 | C17 | 179.9° | 179.9° |
C04 | N07 | C08 | O16 | 179.8° | 180.0° |
C04 | N07 | C17 | H1 | 180.0° | 90.0° |
C04 | N07 | C17 | H2 | 60.0° | 150.0° |
C04 | N07 | C17 | H3 | 60.0° | 30.0° |
N07 | C04 | C03 | H12 | 0.0° | 0.1° |
C26 | C31 | C32 | H20 | 180.0° | 180.0° |
C26 | C31 | C32 | C33 | 0.6° | 0.1° |
C26 | C31 | C32 | H21 | 179.4° | 180.0° |
C34 | C33 | C32 | C31 | 0.4° | 0.1° |
C34 | C33 | C32 | H22 | 180.0° | 179.9° |
C34 | C33 | C32 | H21 | 179.6° | 179.9° |
C08 | N07 | C17 | H1 | 0.1° | 90.1° |
C08 | N07 | C17 | H2 | 120.0° | 29.9° |
C08 | N07 | C17 | H3 | 119.9° | 149.9° |
O16 | C08 | N07 | C17 | 0.3° | 0.0° |
N07 | C17 | H1 | H2 | 120.0° | 120.0° |
N07 | C17 | H1 | H3 | 120.0° | 120.0° |
N07 | C17 | H2 | H3 | 120.0° | 120.0° |
C31 | C32 | C33 | H21 | 180.0° | 180.0° |
C31 | C32 | C33 | H22 | 179.6° | 180.0° |
C33 | C32 | C31 | H20 | 179.4° | 180.0° |
C32 | C33 | C34 | H23 | 179.9° | 180.0° |
H1 | C17 | H2 | H3 | 120.0° | 120.0° |
H4 | C20 | C21 | H6 | 51.0° | 66.3° |
H4 | C20 | C21 | H7 | 170.2° | 53.9° |
H5 | C20 | C21 | H6 | 68.0° | 53.0° |
H5 | C20 | C21 | H7 | 51.2° | 173.1° |
H6 | C21 | C22 | H8 | 68.4° | 63.7° |
H6 | C21 | C22 | H9 | 51.2° | 57.3° |
H7 | C21 | C22 | H8 | 50.8° | 176.3° |
H7 | C21 | C22 | H9 | 170.4° | 62.8° |
H10 | C28 | C29 | H18 | 1.7° | 0.0° |
H11 | C02 | C03 | H12 | 0.3° | 0.1° |
H13 | C11 | H14 | H15 | 120.0° | 120.0° |
H18 | C29 | C30 | H19 | 0.7° | 0.0° |
H20 | C31 | C32 | H21 | 0.6° | 0.0° |
H21 | C32 | C33 | H22 | 0.4° | 0.0° |
H22 | C33 | C34 | H23 | 0.2° | 0.1° |