I1A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C30 | O29 | sing | 1.45Å | 1.40Å | |
O28 | C27 | doub | 1.21Å | 1.19Å | |
O29 | C27 | sing | 1.34Å | 1.40Å | |
C27 | C12 | sing | 1.51Å | 1.53Å | |
C14 | C15 | doub | 1.31Å | 1.32Å | |
C14 | C13 | sing | 1.51Å | 1.53Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C11 | C09 | sing | 1.51Å | 1.53Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | C23 | sing | 1.51Å | 1.52Å | |
C06 | C01 | doub | 1.37Å | 1.50Å | Aromatic |
C06 | C05 | sing | 1.40Å | 1.57Å | Aromatic |
C26 | O25 | sing | 1.45Å | 1.40Å | |
O25 | C23 | sing | 1.34Å | 1.40Å | |
C01 | C02 | sing | 1.39Å | 1.48Å | Aromatic |
C23 | O24 | doub | 1.21Å | 1.19Å | |
C09 | C05 | sing | 1.47Å | 1.36Å | Aromatic |
C09 | C08 | doub | 1.34Å | 1.40Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.50Å | Aromatic |
C08 | C10 | sing | 1.51Å | 1.53Å | |
C08 | N07 | sing | 1.37Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.56Å | Aromatic |
C04 | N07 | sing | 1.38Å | 1.38Å | Aromatic |
N07 | C16 | sing | 1.35Å | 1.46Å | |
C16 | O18 | doub | 1.21Å | 1.19Å | |
C16 | O17 | sing | 1.35Å | 1.42Å | |
O17 | C19 | sing | 1.45Å | 1.42Å | |
C19 | C22 | sing | 1.53Å | 1.53Å | |
C19 | C21 | sing | 1.53Å | 1.52Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C26 | H24 | sing | 1.09Å | 1.10Å | |
C26 | H25 | sing | 1.09Å | 1.10Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C30 | H27 | sing | 1.09Å | 1.10Å | |
C30 | H28 | sing | 1.09Å | 1.10Å | |
C30 | H29 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | O29 | C27 | 115.8° | 117.1° |
O29 | C30 | H27 | 109.5° | 109.5° |
O29 | C30 | H28 | 109.5° | 109.5° |
O29 | C30 | H29 | 109.4° | 109.4° |
O28 | C27 | O29 | 121.0° | 120.0° |
O28 | C27 | C12 | 118.8° | 119.9° |
O29 | C27 | C12 | 120.2° | 120.1° |
C27 | C12 | C11 | 107.4° | 109.5° |
C27 | C12 | C13 | 114.0° | 109.5° |
C27 | C12 | C23 | 103.7° | 109.4° |
C15 | C14 | C13 | 121.2° | 120.0° |
C15 | C14 | H12 | 119.4° | 120.0° |
C14 | C15 | H13 | 120.0° | 120.0° |
C14 | C15 | H14 | 120.0° | 120.0° |
C14 | C13 | C12 | 111.2° | 109.4° |
C14 | C13 | H10 | 109.0° | 109.5° |
C14 | C13 | H11 | 109.0° | 109.5° |
C13 | C14 | H12 | 119.4° | 120.0° |
C12 | C11 | C09 | 112.4° | 109.4° |
C11 | C12 | C13 | 114.2° | 109.5° |
C11 | C12 | C23 | 111.0° | 109.4° |
C12 | C11 | H8 | 108.7° | 109.5° |
C12 | C11 | H9 | 108.7° | 109.5° |
C11 | C09 | C05 | 124.8° | 126.4° |
C11 | C09 | C08 | 127.2° | 126.4° |
C09 | C11 | H8 | 108.7° | 109.5° |
C09 | C11 | H9 | 108.7° | 109.5° |
C13 | C12 | C23 | 106.1° | 109.5° |
C12 | C13 | H10 | 109.0° | 109.4° |
C12 | C13 | H11 | 109.1° | 109.5° |
C12 | C23 | O25 | 118.6° | 120.0° |
C12 | C23 | O24 | 119.7° | 120.0° |
C01 | C06 | C05 | 119.7° | 119.8° |
C06 | C01 | C02 | 119.6° | 120.5° |
C06 | C01 | H1 | 120.2° | 119.8° |
C01 | C06 | H4 | 120.2° | 120.1° |
C06 | C05 | C09 | 131.6° | 133.9° |
C06 | C05 | C04 | 120.6° | 119.9° |
C05 | C06 | H4 | 120.1° | 120.1° |
C26 | O25 | C23 | 114.3° | 117.0° |
O25 | C26 | H24 | 109.5° | 109.5° |
O25 | C26 | H25 | 109.5° | 109.5° |
O25 | C26 | H26 | 109.5° | 109.5° |
O25 | C23 | O24 | 121.6° | 120.0° |
C01 | C02 | C03 | 120.1° | 120.7° |
C02 | C01 | H1 | 120.2° | 119.7° |
C01 | C02 | H2 | 120.0° | 119.7° |
C05 | C09 | C08 | 108.0° | 107.1° |
C09 | C05 | C04 | 107.8° | 106.1° |
C09 | C08 | C10 | 126.1° | 125.0° |
C09 | C08 | N07 | 107.8° | 109.9° |
C05 | C04 | C03 | 120.3° | 119.4° |
C05 | C04 | N07 | 108.9° | 107.2° |
C02 | C03 | C04 | 119.7° | 119.7° |
C03 | C02 | H2 | 119.9° | 119.7° |
C02 | C03 | H3 | 120.1° | 120.1° |
C10 | C08 | N07 | 126.1° | 125.1° |
C08 | C10 | H5 | 109.5° | 109.5° |
C08 | C10 | H6 | 109.5° | 109.5° |
C08 | C10 | H7 | 109.5° | 109.5° |
C08 | N07 | C04 | 107.5° | 109.7° |
C08 | N07 | C16 | 127.9° | 125.2° |
C03 | C04 | N07 | 130.9° | 133.5° |
C04 | C03 | H3 | 120.1° | 120.1° |
C04 | N07 | C16 | 124.6° | 125.2° |
N07 | C16 | O18 | 119.9° | 120.0° |
N07 | C16 | O17 | 117.3° | 120.0° |
O18 | C16 | O17 | 122.8° | 120.0° |
C16 | O17 | C19 | 120.9° | 117.0° |
O17 | C19 | C22 | 111.8° | 109.5° |
O17 | C19 | C21 | 107.6° | 109.5° |
O17 | C19 | C20 | 113.0° | 109.5° |
C22 | C19 | C21 | 107.6° | 109.5° |
C22 | C19 | C20 | 109.5° | 109.4° |
C19 | C22 | H21 | 109.5° | 109.5° |
C19 | C22 | H22 | 109.5° | 109.5° |
C19 | C22 | H23 | 109.5° | 109.4° |
C21 | C19 | C20 | 107.1° | 109.5° |
C19 | C21 | H18 | 109.5° | 109.4° |
C19 | C21 | H19 | 109.5° | 109.5° |
C19 | C21 | H20 | 109.5° | 109.5° |
C19 | C20 | H15 | 109.5° | 109.4° |
C19 | C20 | H16 | 109.5° | 109.4° |
C19 | C20 | H17 | 109.4° | 109.5° |
H5 | C10 | H6 | 109.4° | 109.4° |
H5 | C10 | H7 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.5° |
H13 | C15 | H14 | 120.0° | 120.0° |
H15 | C20 | H16 | 109.5° | 109.5° |
H15 | C20 | H17 | 109.4° | 109.5° |
H16 | C20 | H17 | 109.5° | 109.5° |
H18 | C21 | H19 | 109.4° | 109.5° |
H18 | C21 | H20 | 109.5° | 109.4° |
H19 | C21 | H20 | 109.5° | 109.5° |
H21 | C22 | H22 | 109.5° | 109.5° |
H21 | C22 | H23 | 109.5° | 109.5° |
H22 | C22 | H23 | 109.5° | 109.4° |
H24 | C26 | H25 | 109.5° | 109.5° |
H24 | C26 | H26 | 109.5° | 109.5° |
H25 | C26 | H26 | 109.5° | 109.4° |
H27 | C30 | H28 | 109.5° | 109.5° |
H27 | C30 | H29 | 109.5° | 109.5° |
H28 | C30 | H29 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | O29 | C27 | O28 | 22.8° | 5.3° |
C30 | O29 | C27 | C12 | 154.6° | 174.8° |
O29 | C30 | H27 | H28 | 120.0° | 120.1° |
O29 | C30 | H27 | H29 | 120.0° | 120.0° |
O29 | C30 | H28 | H29 | 120.0° | 119.9° |
O28 | C27 | O29 | C12 | 177.4° | 179.9° |
O28 | C27 | C12 | C11 | 11.1° | 112.7° |
O28 | C27 | C12 | C13 | 138.6° | 7.3° |
O28 | C27 | C12 | C23 | 106.4° | 127.3° |
O29 | C27 | C12 | C11 | 171.4° | 67.2° |
O29 | C27 | C12 | C13 | 43.9° | 172.7° |
O29 | C27 | C12 | C23 | 71.0° | 52.7° |
C27 | O29 | C30 | H27 | 180.0° | 174.9° |
C27 | O29 | C30 | H28 | 60.0° | 54.8° |
C27 | O29 | C30 | H29 | 60.0° | 65.1° |
C27 | C12 | C13 | C14 | 42.7° | 174.1° |
C27 | C12 | C11 | C13 | 127.4° | 120.1° |
C27 | C12 | C11 | C23 | 112.7° | 119.9° |
C27 | C12 | C11 | C09 | 171.5° | 55.6° |
C27 | C12 | C13 | C23 | 113.5° | 120.0° |
C27 | C12 | C23 | O25 | 54.7° | 60.0° |
C27 | C12 | C23 | O24 | 124.2° | 120.0° |
C27 | C12 | C11 | H8 | 51.1° | 175.6° |
C27 | C12 | C11 | H9 | 68.0° | 64.3° |
C27 | C12 | C13 | H10 | 77.5° | 54.1° |
C27 | C12 | C13 | H11 | 163.0° | 65.9° |
C15 | C14 | C13 | H12 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 169.1° | 125.1° |
C15 | C14 | C13 | H10 | 70.6° | 5.2° |
C15 | C14 | C13 | H11 | 48.9° | 114.9° |
C14 | C15 | H13 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 81.2° | 65.9° |
C14 | C13 | C12 | H10 | 120.3° | 120.0° |
C14 | C13 | C12 | H11 | 120.3° | 120.0° |
C14 | C13 | C12 | C23 | 156.2° | 54.1° |
C14 | C13 | H10 | H11 | 119.2° | 120.1° |
C13 | C14 | C15 | H13 | 180.0° | 0.0° |
C13 | C14 | C15 | H14 | 0.0° | 180.0° |
C12 | C11 | C09 | H8 | 120.4° | 120.0° |
C12 | C11 | C09 | H9 | 120.4° | 120.0° |
C11 | C12 | C13 | C23 | 122.6° | 120.0° |
C11 | C12 | C23 | O25 | 60.3° | 180.0° |
C11 | C12 | C23 | O24 | 120.8° | 0.0° |
C12 | C11 | C09 | C05 | 89.5° | 85.7° |
C12 | C11 | C09 | C08 | 90.8° | 94.3° |
C12 | C11 | H8 | H9 | 118.6° | 120.1° |
C11 | C12 | C13 | H10 | 158.6° | 174.2° |
C11 | C12 | C13 | H11 | 39.1° | 54.2° |
C09 | C11 | C12 | C13 | 44.2° | 64.4° |
C09 | C11 | C12 | C23 | 75.8° | 175.6° |
C11 | C09 | C05 | C06 | 0.1° | 0.3° |
C11 | C09 | C05 | C08 | 179.8° | 180.0° |
C11 | C09 | C05 | C04 | 179.6° | 180.0° |
C11 | C09 | C08 | C10 | 0.6° | 0.1° |
C11 | C09 | C08 | N07 | 179.8° | 180.0° |
C09 | C11 | H8 | H9 | 118.7° | 120.0° |
C13 | C12 | C23 | O25 | 175.1° | 60.0° |
C13 | C12 | C23 | O24 | 3.8° | 120.0° |
C13 | C12 | C11 | H8 | 76.3° | 55.5° |
C13 | C12 | C11 | H9 | 164.6° | 175.6° |
C12 | C13 | H10 | H11 | 119.2° | 120.0° |
C12 | C13 | C14 | H12 | 10.9° | 55.0° |
C12 | C23 | O25 | C26 | 110.4° | 180.0° |
C12 | C23 | O25 | O24 | 178.9° | 179.9° |
C23 | C12 | C11 | H8 | 163.8° | 64.5° |
C23 | C12 | C11 | H9 | 44.7° | 55.6° |
C23 | C12 | C13 | H10 | 36.0° | 65.8° |
C23 | C12 | C13 | H11 | 83.5° | 174.2° |
C01 | C06 | C05 | H4 | 180.0° | 179.4° |
C06 | C01 | C02 | H1 | 180.0° | 179.7° |
C01 | C06 | C05 | C09 | 180.0° | 179.8° |
C01 | C06 | C05 | C04 | 0.3° | 0.6° |
C06 | C01 | C02 | C03 | 0.3° | 0.3° |
C06 | C01 | C02 | H2 | 179.7° | 179.7° |
C05 | C06 | C01 | C02 | 0.1° | 0.6° |
C06 | C05 | C09 | C04 | 179.7° | 179.7° |
C06 | C05 | C09 | C08 | 179.6° | 179.7° |
C06 | C05 | C04 | C03 | 0.0° | 0.3° |
C06 | C05 | C04 | N07 | 179.7° | 179.8° |
C05 | C06 | C01 | H1 | 179.9° | 179.7° |
C26 | O25 | C23 | O24 | 68.5° | 0.0° |
O25 | C26 | H24 | H25 | 120.0° | 120.0° |
O25 | C26 | H24 | H26 | 120.0° | 120.0° |
O25 | C26 | H25 | H26 | 120.0° | 120.0° |
C23 | O25 | C26 | H24 | 180.0° | 180.0° |
C23 | O25 | C26 | H25 | 60.0° | 60.0° |
C23 | O25 | C26 | H26 | 60.0° | 60.0° |
C01 | C02 | C03 | H2 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.6° | 0.0° |
C01 | C02 | C03 | H3 | 179.3° | 179.9° |
C02 | C01 | C06 | H4 | 179.9° | 180.0° |
C05 | C09 | C08 | C10 | 179.6° | 179.9° |
C05 | C09 | C08 | N07 | 0.5° | 0.0° |
C09 | C05 | C04 | C03 | 179.7° | 180.0° |
C09 | C05 | C04 | N07 | 0.6° | 0.0° |
C09 | C05 | C06 | H4 | 0.1° | 0.4° |
C05 | C09 | C11 | H8 | 30.9° | 34.3° |
C05 | C09 | C11 | H9 | 150.1° | 154.3° |
C08 | C09 | C05 | C04 | 0.7° | 0.0° |
C09 | C08 | C10 | N07 | 179.0° | 179.9° |
C09 | C08 | N07 | C04 | 0.1° | 0.0° |
C09 | C08 | N07 | C16 | 178.2° | 180.0° |
C09 | C08 | C10 | H5 | 89.5° | 93.4° |
C09 | C08 | C10 | H6 | 150.5° | 26.5° |
C09 | C08 | C10 | H7 | 30.5° | 146.5° |
C08 | C09 | C11 | H8 | 148.8° | 145.7° |
C08 | C09 | C11 | H9 | 29.6° | 25.7° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C05 | C04 | N07 | C08 | 0.3° | 0.0° |
C05 | C04 | C03 | N07 | 179.6° | 179.9° |
C05 | C04 | N07 | C16 | 178.6° | 180.0° |
C05 | C04 | C03 | H3 | 179.5° | 179.9° |
C04 | C05 | C06 | H4 | 179.7° | 180.0° |
C02 | C03 | C04 | H3 | 180.0° | 179.9° |
C02 | C03 | C04 | N07 | 179.1° | 179.9° |
C03 | C02 | C01 | H1 | 179.7° | 180.0° |
C10 | C08 | N07 | C04 | 179.2° | 179.9° |
C10 | C08 | N07 | C16 | 1.0° | 0.0° |
C08 | C10 | H5 | H6 | 120.0° | 120.0° |
C08 | C10 | H5 | H7 | 120.0° | 120.0° |
C08 | C10 | H6 | H7 | 120.0° | 120.1° |
C08 | N07 | C04 | C03 | 179.9° | 180.0° |
C08 | N07 | C04 | C16 | 178.4° | 180.0° |
C08 | N07 | C16 | O18 | 24.5° | 89.9° |
C08 | N07 | C16 | O17 | 153.5° | 90.0° |
N07 | C08 | C10 | H5 | 89.5° | 86.6° |
N07 | C08 | C10 | H6 | 30.5° | 153.5° |
N07 | C08 | C10 | H7 | 150.5° | 33.4° |
C03 | C04 | N07 | C16 | 1.7° | 0.0° |
C04 | C03 | C02 | H2 | 179.4° | 180.0° |
C04 | N07 | C16 | O18 | 157.5° | 90.1° |
C04 | N07 | C16 | O17 | 24.6° | 90.0° |
N07 | C04 | C03 | H3 | 0.9° | 0.0° |
N07 | C16 | O18 | O17 | 177.9° | 179.9° |
N07 | C16 | O17 | C19 | 176.6° | 180.0° |
O18 | C16 | O17 | C19 | 1.3° | 0.1° |
C16 | O17 | C19 | C22 | 61.9° | 60.0° |
C16 | O17 | C19 | C21 | 179.8° | 179.9° |
C16 | O17 | C19 | C20 | 62.2° | 59.9° |
O17 | C19 | C22 | C21 | 118.0° | 120.0° |
O17 | C19 | C22 | C20 | 126.0° | 120.0° |
O17 | C19 | C21 | C20 | 121.7° | 120.0° |
O17 | C19 | C20 | H15 | 180.0° | 180.0° |
O17 | C19 | C20 | H16 | 60.0° | 60.1° |
O17 | C19 | C20 | H17 | 60.0° | 60.0° |
O17 | C19 | C21 | H18 | 180.0° | 60.0° |
O17 | C19 | C21 | H19 | 60.0° | 60.0° |
O17 | C19 | C21 | H20 | 60.0° | 179.9° |
O17 | C19 | C22 | H21 | 180.0° | 180.0° |
O17 | C19 | C22 | H22 | 60.0° | 60.0° |
O17 | C19 | C22 | H23 | 60.0° | 60.0° |
C22 | C19 | C21 | C20 | 117.6° | 120.0° |
C22 | C19 | C20 | H15 | 54.7° | 60.0° |
C22 | C19 | C20 | H16 | 65.4° | 180.0° |
C22 | C19 | C20 | H17 | 174.6° | 60.0° |
C22 | C19 | C21 | H18 | 59.3° | 60.0° |
C22 | C19 | C21 | H19 | 179.3° | 180.0° |
C22 | C19 | C21 | H20 | 60.7° | 59.9° |
C19 | C22 | H21 | H22 | 120.0° | 120.0° |
C19 | C22 | H21 | H23 | 120.0° | 120.0° |
C19 | C22 | H22 | H23 | 120.0° | 119.9° |
C21 | C19 | C20 | H15 | 61.7° | 60.0° |
C21 | C19 | C20 | H16 | 178.3° | 60.0° |
C21 | C19 | C20 | H17 | 58.3° | 180.0° |
C19 | C21 | H18 | H19 | 120.0° | 120.0° |
C19 | C21 | H18 | H20 | 120.0° | 120.0° |
C19 | C21 | H19 | H20 | 120.0° | 120.1° |
C21 | C19 | C22 | H21 | 62.0° | 60.0° |
C21 | C19 | C22 | H22 | 58.0° | 180.0° |
C21 | C19 | C22 | H23 | 178.0° | 60.1° |
C19 | C20 | H15 | H16 | 120.0° | 119.9° |
C19 | C20 | H15 | H17 | 120.0° | 120.0° |
C19 | C20 | H16 | H17 | 120.0° | 120.0° |
C20 | C19 | C21 | H18 | 58.3° | 180.0° |
C20 | C19 | C21 | H19 | 61.7° | 60.0° |
C20 | C19 | C21 | H20 | 178.3° | 60.0° |
C20 | C19 | C22 | H21 | 54.0° | 60.0° |
C20 | C19 | C22 | H22 | 174.0° | 60.0° |
C20 | C19 | C22 | H23 | 66.0° | 180.0° |
H1 | C01 | C02 | H2 | 0.3° | 0.0° |
H1 | C01 | C06 | H4 | 0.1° | 0.3° |
H2 | C02 | C03 | H3 | 0.6° | 0.1° |
H5 | C10 | H6 | H7 | 120.0° | 120.0° |
H10 | C13 | C14 | H12 | 109.4° | 174.9° |
H11 | C13 | C14 | H12 | 131.1° | 65.0° |
H12 | C14 | C15 | H13 | 0.0° | 179.9° |
H12 | C14 | C15 | H14 | 180.0° | 0.1° |
H15 | C20 | H16 | H17 | 120.0° | 120.1° |
H18 | C21 | H19 | H20 | 120.0° | 120.0° |
H21 | C22 | H22 | H23 | 120.0° | 120.1° |
H24 | C26 | H25 | H26 | 120.0° | 120.0° |
H27 | C30 | H28 | H29 | 120.0° | 120.0° |