863
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C10 | doub | 1.21Å | 1.21Å | |
C13 | C11 | sing | 1.53Å | 1.54Å | |
C10 | N2 | sing | 1.35Å | 1.36Å | |
C10 | C11 | sing | 1.52Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | N2 | sing | 1.47Å | 1.50Å | |
C7 | C9 | sing | 1.53Å | 1.52Å | |
N2 | N1 | sing | 1.39Å | 1.37Å | |
C11 | C6 | sing | 1.51Å | 1.52Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C19 | C18 | sing | 1.55Å | 1.49Å | |
C19 | C20 | sing | 1.55Å | 1.51Å | |
N1 | C6 | doub | 1.29Å | 1.30Å | |
C6 | C5 | sing | 1.48Å | 1.47Å | |
C18 | C17 | sing | 1.54Å | 1.52Å | |
C20 | C16 | sing | 1.54Å | 1.52Å | |
C16 | C17 | sing | 1.54Å | 1.53Å | |
C16 | O3 | sing | 1.43Å | 1.46Å | |
C5 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
O3 | C15 | sing | 1.36Å | 1.38Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | O1 | sing | 1.36Å | 1.37Å | |
O1 | C1 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C3 | H20 | sing | 1.08Å | 1.08Å | |
C4 | H21 | sing | 1.08Å | 1.08Å | |
C7 | H22 | sing | 1.09Å | 1.10Å | |
C8 | H23 | sing | 1.09Å | 1.10Å | |
C8 | H24 | sing | 1.09Å | 1.10Å | |
C8 | H25 | sing | 1.09Å | 1.10Å | |
C9 | H26 | sing | 1.09Å | 1.10Å | |
C9 | H27 | sing | 1.09Å | 1.10Å | |
C9 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C10 | N2 | 126.6° | 127.3° |
O2 | C10 | C11 | 126.0° | 127.4° |
C13 | C11 | C10 | 111.6° | 110.6° |
C13 | C11 | C6 | 111.4° | 110.6° |
C13 | C11 | C12 | 111.1° | 110.6° |
C11 | C13 | H7 | 109.5° | 109.5° |
C11 | C13 | H8 | 109.5° | 109.5° |
C11 | C13 | H9 | 109.5° | 109.5° |
N2 | C10 | C11 | 107.4° | 105.3° |
C10 | N2 | C7 | 127.0° | 124.3° |
C10 | N2 | N1 | 112.7° | 111.3° |
C10 | C11 | C6 | 98.0° | 103.7° |
C10 | C11 | C12 | 111.9° | 110.6° |
C8 | C7 | N2 | 110.8° | 109.5° |
C8 | C7 | C9 | 112.0° | 109.4° |
C8 | C7 | H22 | 107.9° | 109.5° |
C7 | C8 | H23 | 109.5° | 109.4° |
C7 | C8 | H24 | 109.4° | 109.4° |
C7 | C8 | H25 | 109.4° | 109.5° |
N2 | C7 | C9 | 109.9° | 109.5° |
C7 | N2 | N1 | 120.3° | 124.4° |
N2 | C7 | H22 | 108.2° | 109.5° |
C9 | C7 | H22 | 107.9° | 109.5° |
C7 | C9 | H26 | 109.5° | 109.5° |
C7 | C9 | H27 | 109.4° | 109.4° |
C7 | C9 | H28 | 109.5° | 109.5° |
N2 | N1 | C6 | 107.6° | 112.7° |
C6 | C11 | C12 | 112.2° | 110.6° |
C11 | C6 | N1 | 113.7° | 107.0° |
C11 | C6 | C5 | 128.1° | 126.5° |
C11 | C12 | H4 | 109.5° | 109.5° |
C11 | C12 | H5 | 109.4° | 109.5° |
C11 | C12 | H6 | 109.4° | 109.5° |
C18 | C19 | C20 | 104.5° | 102.7° |
C19 | C18 | C17 | 106.6° | 104.2° |
C19 | C18 | H14 | 110.2° | 110.5° |
C19 | C18 | H15 | 110.2° | 110.6° |
C18 | C19 | H16 | 110.7° | 110.7° |
C18 | C19 | H17 | 110.7° | 110.7° |
C19 | C20 | C16 | 104.3° | 104.2° |
C20 | C19 | H16 | 110.7° | 110.8° |
C20 | C19 | H17 | 110.7° | 110.7° |
C19 | C20 | H18 | 110.8° | 110.5° |
C19 | C20 | H19 | 110.7° | 110.4° |
N1 | C6 | C5 | 118.2° | 126.5° |
C6 | C5 | C14 | 116.0° | 120.1° |
C6 | C5 | C4 | 124.5° | 120.1° |
C18 | C17 | C16 | 106.2° | 106.6° |
C18 | C17 | H12 | 110.3° | 110.0° |
C18 | C17 | H13 | 110.3° | 110.1° |
C17 | C18 | H14 | 110.1° | 110.5° |
C17 | C18 | H15 | 110.1° | 110.5° |
C20 | C16 | C17 | 105.2° | 106.6° |
C20 | C16 | O3 | 108.4° | 110.0° |
C20 | C16 | H11 | 110.7° | 110.1° |
C16 | C20 | H18 | 110.7° | 110.5° |
C16 | C20 | H19 | 110.7° | 110.5° |
C17 | C16 | O3 | 110.2° | 110.0° |
C17 | C16 | H11 | 110.5° | 110.0° |
C16 | C17 | H12 | 110.3° | 110.0° |
C16 | C17 | H13 | 110.3° | 110.1° |
C16 | O3 | C15 | 119.7° | 117.1° |
O3 | C16 | H11 | 111.6° | 110.0° |
C14 | C5 | C4 | 119.4° | 119.9° |
C5 | C14 | C15 | 121.0° | 119.8° |
C5 | C14 | H10 | 119.5° | 120.1° |
C5 | C4 | C3 | 120.4° | 120.0° |
C5 | C4 | H21 | 119.8° | 120.1° |
C14 | C15 | O3 | 115.3° | 120.0° |
C14 | C15 | C2 | 119.9° | 120.0° |
C15 | C14 | H10 | 119.5° | 120.1° |
O3 | C15 | C2 | 124.7° | 120.0° |
C4 | C3 | C2 | 120.4° | 120.2° |
C4 | C3 | H20 | 119.8° | 119.9° |
C3 | C4 | H21 | 119.8° | 120.0° |
C15 | C2 | C3 | 118.9° | 120.2° |
C15 | C2 | O1 | 114.9° | 119.9° |
C3 | C2 | O1 | 126.2° | 119.9° |
C2 | C3 | H20 | 119.8° | 119.9° |
C2 | O1 | C1 | 119.8° | 117.0° |
O1 | C1 | H1 | 109.5° | 109.5° |
O1 | C1 | H2 | 109.5° | 109.5° |
O1 | C1 | H3 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C12 | H5 | 109.5° | 109.5° |
H4 | C12 | H6 | 109.5° | 109.4° |
H5 | C12 | H6 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.4° | 109.5° |
H7 | C13 | H9 | 109.5° | 109.4° |
H8 | C13 | H9 | 109.5° | 109.5° |
H12 | C17 | H13 | 109.5° | 110.0° |
H14 | C18 | H15 | 109.5° | 110.4° |
H16 | C19 | H17 | 109.4° | 110.9° |
H18 | C20 | H19 | 109.5° | 110.5° |
H23 | C8 | H24 | 109.5° | 109.5° |
H23 | C8 | H25 | 109.5° | 109.5° |
H24 | C8 | H25 | 109.5° | 109.5° |
H26 | C9 | H27 | 109.5° | 109.5° |
H26 | C9 | H28 | 109.5° | 109.5° |
H27 | C9 | H28 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C10 | C11 | C13 | 60.9° | 61.2° |
O2 | C10 | N2 | C11 | 179.3° | 179.8° |
O2 | C10 | N2 | C7 | 5.8° | 0.2° |
O2 | C10 | N2 | N1 | 174.0° | 179.8° |
O2 | C10 | C11 | C6 | 177.8° | 179.8° |
O2 | C10 | C11 | C12 | 64.3° | 61.7° |
C13 | C11 | C10 | N2 | 119.8° | 118.6° |
C13 | C11 | C10 | C6 | 116.9° | 118.6° |
C13 | C11 | C10 | C12 | 125.2° | 122.9° |
C13 | C11 | C6 | C12 | 125.2° | 122.9° |
C13 | C11 | C6 | N1 | 115.3° | 118.5° |
C13 | C11 | C6 | C5 | 63.0° | 61.4° |
C13 | C11 | C12 | H4 | 180.0° | 61.5° |
C13 | C11 | C12 | H5 | 60.0° | 58.6° |
C13 | C11 | C12 | H6 | 60.0° | 178.6° |
C11 | C13 | H7 | H8 | 120.0° | 120.1° |
C11 | C13 | H7 | H9 | 120.0° | 120.0° |
C11 | C13 | H8 | H9 | 120.0° | 120.0° |
C10 | N2 | C7 | C8 | 161.9° | 120.1° |
C10 | N2 | C7 | N1 | 179.8° | 180.0° |
C10 | N2 | C7 | C9 | 73.8° | 120.0° |
N2 | C10 | C11 | C6 | 2.9° | 0.0° |
N2 | C10 | C11 | C12 | 115.0° | 118.5° |
C10 | N2 | N1 | C6 | 8.0° | 0.0° |
C10 | N2 | C7 | H22 | 43.8° | 0.0° |
C11 | C10 | N2 | C7 | 173.4° | 180.0° |
C11 | C10 | N2 | N1 | 6.7° | 0.0° |
C10 | C11 | C6 | C12 | 117.7° | 118.5° |
C10 | C11 | C6 | N1 | 1.8° | 0.0° |
C10 | C11 | C6 | C5 | 179.9° | 180.0° |
C10 | C11 | C12 | H4 | 54.5° | 61.4° |
C10 | C11 | C12 | H5 | 65.5° | 178.5° |
C10 | C11 | C12 | H6 | 174.5° | 58.5° |
C10 | C11 | C13 | H7 | 180.0° | 58.5° |
C10 | C11 | C13 | H8 | 60.0° | 178.6° |
C10 | C11 | C13 | H9 | 60.0° | 61.4° |
C8 | C7 | N2 | C9 | 124.3° | 120.0° |
C8 | C7 | N2 | H22 | 118.1° | 120.0° |
C8 | C7 | C9 | H22 | 118.7° | 120.1° |
C8 | C7 | N2 | N1 | 17.9° | 60.0° |
C7 | C8 | H23 | H24 | 120.0° | 119.9° |
C7 | C8 | H23 | H25 | 120.0° | 120.0° |
C7 | C8 | H24 | H25 | 120.0° | 120.0° |
C8 | C7 | C9 | H26 | 180.0° | 60.0° |
C8 | C7 | C9 | H27 | 60.0° | 180.0° |
C8 | C7 | C9 | H28 | 60.0° | 60.1° |
N2 | C7 | C9 | H22 | 117.8° | 120.0° |
C7 | N2 | N1 | C6 | 172.2° | 180.0° |
N2 | C7 | C8 | H23 | 180.0° | 180.0° |
N2 | C7 | C8 | H24 | 60.0° | 60.0° |
N2 | C7 | C8 | H25 | 60.0° | 60.0° |
N2 | C7 | C9 | H26 | 56.4° | 59.9° |
N2 | C7 | C9 | H27 | 63.6° | 60.0° |
N2 | C7 | C9 | H28 | 176.4° | 180.0° |
C9 | C7 | N2 | N1 | 106.3° | 60.0° |
C9 | C7 | C8 | H23 | 56.9° | 60.1° |
C9 | C7 | C8 | H24 | 63.1° | 180.0° |
C9 | C7 | C8 | H25 | 177.0° | 60.0° |
C7 | C9 | H26 | H27 | 120.0° | 120.0° |
C7 | C9 | H26 | H28 | 120.0° | 120.0° |
C7 | C9 | H27 | H28 | 120.0° | 119.9° |
N2 | N1 | C6 | C11 | 5.8° | 0.0° |
N2 | N1 | C6 | C5 | 175.8° | 180.0° |
N1 | N2 | C7 | H22 | 136.1° | 180.0° |
C11 | C6 | N1 | C5 | 178.4° | 180.0° |
C11 | C6 | C5 | C14 | 159.2° | 179.9° |
C11 | C6 | C5 | C4 | 24.5° | 0.5° |
C6 | C11 | C12 | H4 | 54.6° | 175.7° |
C6 | C11 | C12 | H5 | 174.6° | 64.3° |
C6 | C11 | C12 | H6 | 65.5° | 55.7° |
C6 | C11 | C13 | H7 | 71.5° | 55.7° |
C6 | C11 | C13 | H8 | 168.5° | 64.3° |
C6 | C11 | C13 | H9 | 48.5° | 175.7° |
C12 | C11 | C6 | N1 | 119.5° | 118.5° |
C12 | C11 | C6 | C5 | 62.3° | 61.5° |
C11 | C12 | H4 | H5 | 120.0° | 120.0° |
C11 | C12 | H4 | H6 | 120.0° | 120.0° |
C11 | C12 | H5 | H6 | 119.9° | 120.0° |
C12 | C11 | C13 | H7 | 54.3° | 178.6° |
C12 | C11 | C13 | H8 | 65.7° | 58.6° |
C12 | C11 | C13 | H9 | 174.4° | 61.5° |
C18 | C19 | C20 | H16 | 119.2° | 118.3° |
C18 | C19 | C20 | H17 | 119.2° | 118.3° |
C19 | C18 | C17 | H14 | 119.5° | 118.7° |
C19 | C18 | C17 | H15 | 119.6° | 118.8° |
C18 | C19 | C20 | C16 | 37.1° | 38.0° |
C19 | C18 | C17 | C16 | 11.6° | 23.6° |
C19 | C18 | C17 | H12 | 131.1° | 95.7° |
C19 | C18 | C17 | H13 | 107.8° | 142.9° |
C19 | C18 | H14 | H15 | 121.3° | 122.6° |
C18 | C19 | H16 | H17 | 122.3° | 123.3° |
C18 | C19 | C20 | H18 | 156.2° | 80.8° |
C18 | C19 | C20 | H19 | 82.1° | 156.6° |
C20 | C19 | C18 | C17 | 30.1° | 37.9° |
C19 | C20 | C16 | H18 | 119.2° | 118.7° |
C19 | C20 | C16 | H19 | 119.2° | 118.6° |
C19 | C20 | C16 | C17 | 29.6° | 23.7° |
C19 | C20 | C16 | O3 | 147.4° | 142.9° |
C19 | C20 | C16 | H11 | 89.8° | 95.7° |
C20 | C19 | C18 | H14 | 89.4° | 156.7° |
C20 | C19 | C18 | H15 | 149.7° | 80.8° |
C20 | C19 | H16 | H17 | 122.3° | 123.4° |
C19 | C20 | H18 | H19 | 122.4° | 122.6° |
N1 | C6 | C5 | C14 | 18.9° | 0.0° |
N1 | C6 | C5 | C4 | 157.3° | 179.5° |
C6 | C5 | C14 | C4 | 176.5° | 179.4° |
C6 | C5 | C14 | C15 | 178.4° | 180.0° |
C6 | C5 | C4 | C3 | 177.6° | 180.0° |
C6 | C5 | C14 | H10 | 1.6° | 0.3° |
C6 | C5 | C4 | H21 | 2.4° | 0.2° |
C18 | C17 | C16 | C20 | 11.2° | 0.1° |
C18 | C17 | C16 | H12 | 119.5° | 119.2° |
C18 | C17 | C16 | H13 | 119.5° | 119.4° |
C18 | C17 | C16 | O3 | 127.9° | 119.3° |
C18 | C17 | C16 | H11 | 108.3° | 119.3° |
C18 | C17 | H12 | H13 | 121.6° | 121.5° |
C17 | C18 | H14 | H15 | 121.3° | 122.5° |
C17 | C18 | C19 | H16 | 89.1° | 80.4° |
C17 | C18 | C19 | H17 | 149.3° | 156.2° |
C20 | C16 | C17 | O3 | 116.7° | 119.3° |
C20 | C16 | C17 | H11 | 119.6° | 119.4° |
C20 | C16 | O3 | H11 | 122.2° | 121.4° |
C20 | C16 | O3 | C15 | 162.5° | 87.0° |
C20 | C16 | C17 | H12 | 108.2° | 119.3° |
C20 | C16 | C17 | H13 | 130.7° | 119.3° |
C16 | C20 | C19 | H16 | 82.2° | 80.3° |
C16 | C20 | C19 | H17 | 156.3° | 156.2° |
C16 | C20 | H18 | H19 | 122.4° | 122.6° |
C17 | C16 | O3 | H11 | 123.2° | 121.4° |
C17 | C16 | O3 | C15 | 82.8° | 155.8° |
C16 | C17 | H12 | H13 | 121.5° | 121.4° |
C16 | C17 | C18 | H14 | 107.9° | 142.3° |
C16 | C17 | C18 | H15 | 131.2° | 95.2° |
C17 | C16 | C20 | H18 | 148.8° | 95.0° |
C17 | C16 | C20 | H19 | 89.6° | 142.3° |
C16 | O3 | C15 | C14 | 28.5° | 5.6° |
C16 | O3 | C15 | C2 | 150.5° | 174.5° |
O3 | C16 | C17 | H12 | 8.4° | 121.4° |
O3 | C16 | C17 | H13 | 112.7° | 0.1° |
O3 | C16 | C20 | H18 | 93.4° | 24.2° |
O3 | C16 | C20 | H19 | 28.3° | 98.4° |
C5 | C14 | C15 | H10 | 180.0° | 179.7° |
C5 | C14 | C15 | O3 | 178.3° | 179.8° |
C14 | C5 | C4 | C3 | 1.5° | 0.6° |
C5 | C14 | C15 | C2 | 0.8° | 0.3° |
C14 | C5 | C4 | H21 | 178.6° | 179.6° |
C4 | C5 | C14 | C15 | 1.9° | 0.6° |
C5 | C4 | C3 | H21 | 180.0° | 179.8° |
C5 | C4 | C3 | C2 | 0.2° | 0.3° |
C4 | C5 | C14 | H10 | 178.1° | 179.7° |
C5 | C4 | C3 | H20 | 179.8° | 179.7° |
C14 | C15 | O3 | C2 | 179.0° | 179.9° |
C14 | C15 | C2 | C3 | 0.9° | 0.1° |
C14 | C15 | C2 | O1 | 179.0° | 179.9° |
O3 | C15 | C2 | C3 | 179.8° | 180.0° |
O3 | C15 | C2 | O1 | 0.0° | 0.0° |
O3 | C15 | C14 | H10 | 1.7° | 0.1° |
C15 | O3 | C16 | H11 | 40.3° | 34.4° |
C4 | C3 | C2 | C15 | 1.3° | 0.1° |
C4 | C3 | C2 | H20 | 180.0° | 180.0° |
C4 | C3 | C2 | O1 | 178.5° | 180.0° |
C15 | C2 | C3 | O1 | 179.8° | 180.0° |
C15 | C2 | O1 | C1 | 149.0° | 179.9° |
C2 | C15 | C14 | H10 | 179.3° | 180.0° |
C15 | C2 | C3 | H20 | 178.7° | 179.9° |
C3 | C2 | O1 | C1 | 30.9° | 0.0° |
C2 | C3 | C4 | H21 | 179.8° | 179.9° |
C2 | O1 | C1 | H1 | 180.0° | 180.0° |
C2 | O1 | C1 | H2 | 60.0° | 60.0° |
C2 | O1 | C1 | H3 | 60.0° | 60.0° |
O1 | C2 | C3 | H20 | 1.5° | 0.0° |
O1 | C1 | H1 | H2 | 120.0° | 120.0° |
O1 | C1 | H1 | H3 | 120.0° | 120.0° |
O1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C12 | H5 | H6 | 120.0° | 120.0° |
H7 | C13 | H8 | H9 | 120.0° | 119.9° |
H11 | C16 | C17 | H12 | 132.2° | 0.1° |
H11 | C16 | C17 | H13 | 11.1° | 121.3° |
H11 | C16 | C20 | H18 | 29.4° | 145.6° |
H11 | C16 | C20 | H19 | 151.0° | 22.9° |
H12 | C17 | C18 | H14 | 11.5° | 23.1° |
H12 | C17 | C18 | H15 | 109.4° | 145.5° |
H13 | C17 | C18 | H14 | 132.6° | 98.4° |
H13 | C17 | C18 | H15 | 11.7° | 24.1° |
H14 | C18 | C19 | H16 | 151.4° | 38.3° |
H14 | C18 | C19 | H17 | 29.8° | 85.1° |
H15 | C18 | C19 | H16 | 30.5° | 160.9° |
H15 | C18 | C19 | H17 | 91.1° | 37.5° |
H16 | C19 | C20 | H18 | 37.0° | 161.0° |
H16 | C19 | C20 | H19 | 158.7° | 38.3° |
H17 | C19 | C20 | H18 | 84.5° | 37.5° |
H17 | C19 | C20 | H19 | 37.1° | 85.1° |
H20 | C3 | C4 | H21 | 0.2° | 0.1° |
H22 | C7 | C8 | H23 | 61.7° | 60.0° |
H22 | C7 | C8 | H24 | 178.3° | 60.0° |
H22 | C7 | C8 | H25 | 58.3° | 180.0° |
H22 | C7 | C9 | H26 | 61.3° | 179.9° |
H22 | C7 | C9 | H27 | 178.7° | 60.0° |
H22 | C7 | C9 | H28 | 58.7° | 60.0° |
H23 | C8 | H24 | H25 | 120.0° | 120.1° |
H26 | C9 | H27 | H28 | 120.0° | 120.0° |