ZI8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C19 | sing | 1.44Å | 1.45Å | |
O2 | C18 | sing | 1.44Å | 1.45Å | |
C19 | C11 | sing | 1.54Å | 1.54Å | |
C18 | C11 | sing | 1.54Å | 1.54Å | |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.53Å | |
C11 | N1 | sing | 1.47Å | 1.47Å | |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
N1 | C | sing | 1.35Å | 1.35Å | |
C15 | CL | sing | 1.74Å | 1.74Å | |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C | O | doub | 1.22Å | 1.23Å | |
C | C1 | sing | 1.48Å | 1.50Å | |
C10 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | N | sing | 1.39Å | 1.41Å | |
N | C8 | sing | 1.49Å | 1.46Å | |
N | C5 | sing | 1.49Å | 1.47Å | |
C8 | C7 | sing | 1.54Å | 1.52Å | |
C5 | C6 | sing | 1.54Å | 1.53Å | |
C7 | C6 | sing | 1.54Å | 1.51Å | |
C7 | O1 | sing | 1.43Å | 1.43Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
O1 | H6 | sing | 0.97Å | 0.95Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
C2 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | O2 | C18 | 90.6° | 93.4° |
O2 | C19 | C11 | 91.3° | 85.5° |
O2 | C19 | H17 | 113.8° | 113.9° |
O2 | C19 | H18 | 113.8° | 114.0° |
O2 | C18 | C11 | 91.2° | 85.4° |
O2 | C18 | H19 | 113.8° | 113.9° |
O2 | C18 | H20 | 113.8° | 113.9° |
C19 | C11 | C18 | 83.9° | 85.9° |
C19 | C11 | C12 | 115.0° | 113.9° |
C19 | C11 | N1 | 113.6° | 113.8° |
C11 | C19 | H17 | 113.8° | 113.8° |
C11 | C19 | H18 | 113.8° | 113.9° |
C18 | C11 | C12 | 115.2° | 113.8° |
C18 | C11 | N1 | 116.0° | 113.8° |
C11 | C18 | H19 | 113.8° | 114.0° |
C11 | C18 | H20 | 113.8° | 113.8° |
C14 | C13 | C12 | 121.3° | 120.0° |
C13 | C14 | C15 | 119.1° | 120.0° |
C13 | C14 | H13 | 120.5° | 120.0° |
C14 | C13 | H14 | 119.4° | 120.0° |
C13 | C12 | C11 | 120.6° | 120.0° |
C13 | C12 | C17 | 118.1° | 120.0° |
C12 | C13 | H14 | 119.4° | 120.0° |
C12 | C11 | N1 | 110.8° | 113.0° |
C11 | C12 | C17 | 121.2° | 120.0° |
C11 | N1 | C | 123.6° | 120.0° |
C11 | N1 | H1 | 118.2° | 119.9° |
C14 | C15 | CL | 119.2° | 120.0° |
C14 | C15 | C16 | 121.3° | 120.0° |
C15 | C14 | H13 | 120.5° | 120.0° |
C12 | C17 | C16 | 121.1° | 120.0° |
C12 | C17 | H16 | 119.5° | 120.0° |
N1 | C | O | 122.0° | 120.0° |
N1 | C | C1 | 117.2° | 120.0° |
C | N1 | H1 | 118.2° | 120.1° |
CL | C15 | C16 | 119.4° | 120.0° |
C15 | C16 | C17 | 119.1° | 120.0° |
C15 | C16 | H15 | 120.5° | 120.0° |
C17 | C16 | H15 | 120.4° | 120.0° |
C16 | C17 | H16 | 119.5° | 120.0° |
O | C | C1 | 120.8° | 120.0° |
C | C1 | C10 | 123.6° | 120.1° |
C | C1 | C2 | 117.6° | 120.1° |
C1 | C10 | C9 | 120.8° | 119.9° |
C10 | C1 | C2 | 118.7° | 119.9° |
C1 | C10 | H21 | 119.6° | 120.0° |
C10 | C9 | C4 | 120.5° | 120.1° |
C10 | C9 | H5 | 119.7° | 120.0° |
C9 | C10 | H21 | 119.6° | 120.1° |
C1 | C2 | C3 | 120.8° | 119.9° |
C1 | C2 | H12 | 119.6° | 120.0° |
C9 | C4 | C3 | 118.5° | 120.1° |
C9 | C4 | N | 121.2° | 119.9° |
C4 | C9 | H5 | 119.8° | 120.0° |
C2 | C3 | C4 | 120.6° | 120.1° |
C2 | C3 | H11 | 119.7° | 119.9° |
C3 | C2 | H12 | 119.6° | 120.1° |
C3 | C4 | N | 120.3° | 120.0° |
C4 | C3 | H11 | 119.7° | 119.9° |
C4 | N | C8 | 124.4° | 111.0° |
C4 | N | C5 | 123.9° | 111.0° |
C8 | N | C5 | 111.7° | 104.3° |
N | C8 | C7 | 103.1° | 104.6° |
N | C8 | H3 | 111.0° | 110.4° |
N | C8 | H4 | 111.0° | 110.5° |
N | C5 | C6 | 104.1° | 104.6° |
N | C5 | H7 | 110.8° | 110.4° |
N | C5 | H8 | 110.8° | 110.6° |
C8 | C7 | C6 | 103.5° | 105.1° |
C8 | C7 | O1 | 110.5° | 110.3° |
C8 | C7 | H2 | 110.6° | 110.4° |
C7 | C8 | H3 | 111.0° | 110.4° |
C7 | C8 | H4 | 111.0° | 110.4° |
C5 | C6 | C7 | 104.2° | 105.1° |
C6 | C5 | H7 | 110.8° | 110.4° |
C6 | C5 | H8 | 110.8° | 110.4° |
C5 | C6 | H9 | 110.8° | 110.3° |
C5 | C6 | H10 | 110.8° | 110.3° |
C6 | C7 | O1 | 109.2° | 110.3° |
C6 | C7 | H2 | 110.7° | 110.3° |
C7 | C6 | H9 | 110.8° | 110.3° |
C7 | C6 | H10 | 110.8° | 110.3° |
O1 | C7 | H2 | 112.0° | 110.3° |
C7 | O1 | H6 | 109.5° | 113.9° |
H3 | C8 | H4 | 109.5° | 110.4° |
H7 | C5 | H8 | 109.4° | 110.4° |
H9 | C6 | H10 | 109.5° | 110.4° |
H17 | C19 | H18 | 109.5° | 113.0° |
H19 | C18 | H20 | 109.5° | 113.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C19 | C11 | H17 | 116.8° | 114.2° |
O2 | C19 | C11 | H18 | 116.8° | 114.3° |
C19 | O2 | C18 | C11 | 13.4° | 24.1° |
O2 | C19 | C11 | C12 | 102.4° | 136.8° |
O2 | C19 | C11 | N1 | 128.3° | 91.7° |
O2 | C19 | H17 | H18 | 128.6° | 132.2° |
C19 | O2 | C18 | H19 | 130.2° | 138.3° |
C19 | O2 | C18 | H20 | 103.5° | 90.0° |
O2 | C18 | C11 | H19 | 116.8° | 114.1° |
O2 | C18 | C11 | H20 | 116.8° | 114.1° |
O2 | C18 | C11 | C12 | 102.2° | 136.8° |
O2 | C18 | C11 | N1 | 126.0° | 91.8° |
C18 | O2 | C19 | H17 | 103.5° | 90.1° |
C18 | O2 | C19 | H18 | 130.2° | 138.3° |
O2 | C18 | H19 | H20 | 128.6° | 132.1° |
C19 | C11 | C18 | C12 | 114.8° | 114.3° |
C19 | C11 | C18 | N1 | 113.4° | 114.3° |
C19 | C11 | C12 | C13 | 53.6° | 71.5° |
C19 | C11 | C12 | N1 | 130.6° | 131.9° |
C19 | C11 | C12 | C17 | 124.4° | 108.2° |
C19 | C11 | N1 | C | 150.6° | 162.4° |
C19 | C11 | N1 | H1 | 29.5° | 17.3° |
C11 | C19 | H17 | H18 | 128.6° | 131.9° |
C19 | C11 | C18 | H19 | 129.4° | 136.6° |
C19 | C11 | C18 | H20 | 104.2° | 91.7° |
C18 | C11 | C12 | C13 | 41.6° | 24.8° |
C18 | C11 | C12 | N1 | 134.2° | 131.8° |
C18 | C11 | C12 | C17 | 140.5° | 155.5° |
C18 | C11 | N1 | C | 55.7° | 66.1° |
C18 | C11 | N1 | H1 | 124.3° | 113.6° |
C18 | C11 | C19 | H17 | 104.2° | 91.7° |
C18 | C11 | C19 | H18 | 129.5° | 136.8° |
C11 | C18 | H19 | H20 | 128.6° | 132.1° |
C14 | C13 | C12 | H14 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 178.1° | 180.0° |
C13 | C14 | C15 | H13 | 180.0° | 180.0° |
C14 | C13 | C12 | C17 | 0.1° | 0.3° |
C13 | C14 | C15 | CL | 175.7° | 180.0° |
C13 | C14 | C15 | C16 | 1.6° | 0.3° |
C13 | C12 | C11 | C17 | 177.9° | 179.7° |
C13 | C12 | C11 | N1 | 175.8° | 156.6° |
C12 | C13 | C14 | C15 | 1.2° | 0.1° |
C13 | C12 | C17 | C16 | 0.7° | 0.3° |
C12 | C13 | C14 | H13 | 178.8° | 179.9° |
C13 | C12 | C17 | H16 | 179.3° | 179.7° |
C12 | C11 | N1 | C | 78.1° | 65.7° |
C11 | C12 | C17 | C16 | 177.3° | 180.0° |
C12 | C11 | N1 | H1 | 101.9° | 114.6° |
C11 | C12 | C13 | H14 | 1.9° | 0.1° |
C11 | C12 | C17 | H16 | 2.7° | 0.0° |
C12 | C11 | C19 | H17 | 140.8° | 22.6° |
C12 | C11 | C19 | H18 | 14.4° | 108.9° |
C12 | C11 | C18 | H19 | 14.6° | 109.1° |
C12 | C11 | C18 | H20 | 140.9° | 22.7° |
N1 | C11 | C12 | C17 | 6.3° | 23.7° |
C11 | N1 | C | H1 | 180.0° | 179.7° |
C11 | N1 | C | O | 1.4° | 4.7° |
C11 | N1 | C | C1 | 179.8° | 175.2° |
N1 | C11 | C19 | H17 | 11.5° | 154.1° |
N1 | C11 | C19 | H18 | 114.8° | 22.6° |
N1 | C11 | C18 | H19 | 117.2° | 22.3° |
N1 | C11 | C18 | H20 | 9.1° | 154.0° |
C14 | C15 | CL | C16 | 177.3° | 179.7° |
C14 | C15 | C16 | C17 | 0.8° | 0.3° |
C15 | C14 | C13 | H14 | 178.8° | 179.9° |
C14 | C15 | C16 | H15 | 179.2° | 179.7° |
C12 | C17 | C16 | C15 | 0.4° | 0.0° |
C12 | C17 | C16 | H16 | 180.0° | 180.0° |
C17 | C12 | C13 | H14 | 179.9° | 179.8° |
C12 | C17 | C16 | H15 | 179.6° | 180.0° |
N1 | C | O | C1 | 178.8° | 179.9° |
N1 | C | C1 | C10 | 4.3° | 0.3° |
N1 | C | C1 | C2 | 179.8° | 180.0° |
CL | C15 | C16 | C17 | 176.5° | 180.0° |
CL | C15 | C14 | H13 | 4.3° | 0.0° |
CL | C15 | C16 | H15 | 3.5° | 0.0° |
C15 | C16 | C17 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | H13 | 178.4° | 179.7° |
C15 | C16 | C17 | H16 | 179.6° | 180.0° |
O | C | C1 | C10 | 174.5° | 179.8° |
O | C | C1 | C2 | 1.4° | 0.1° |
O | C | N1 | H1 | 178.6° | 175.6° |
C | C1 | C10 | C2 | 175.9° | 179.7° |
C | C1 | C10 | C9 | 173.6° | 179.8° |
C | C1 | C2 | C3 | 174.2° | 179.9° |
C1 | C | N1 | H1 | 0.2° | 4.5° |
C | C1 | C2 | H12 | 5.8° | 0.3° |
C | C1 | C10 | H21 | 6.4° | 0.3° |
C1 | C10 | C9 | H21 | 180.0° | 179.5° |
C1 | C10 | C9 | C4 | 0.8° | 0.5° |
C10 | C1 | C2 | C3 | 1.9° | 0.2° |
C1 | C10 | C9 | H5 | 179.2° | 179.8° |
C10 | C1 | C2 | H12 | 178.1° | 180.0° |
C9 | C10 | C1 | C2 | 2.2° | 0.5° |
C10 | C9 | C4 | H5 | 180.0° | 179.7° |
C10 | C9 | C4 | C3 | 1.0° | 0.2° |
C10 | C9 | C4 | N | 177.2° | 179.7° |
C1 | C2 | C3 | H12 | 180.0° | 179.8° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C1 | C2 | C3 | H11 | 179.8° | 180.0° |
C2 | C1 | C10 | H21 | 177.8° | 180.0° |
C9 | C4 | C3 | C2 | 1.3° | 0.0° |
C9 | C4 | C3 | N | 178.2° | 180.0° |
C9 | C4 | N | C8 | 2.6° | 34.8° |
C9 | C4 | N | C5 | 176.5° | 150.3° |
C9 | C4 | C3 | H11 | 178.7° | 180.0° |
C4 | C9 | C10 | H21 | 179.2° | 180.0° |
C2 | C3 | C4 | H11 | 180.0° | 179.9° |
C2 | C3 | C4 | N | 176.9° | 180.0° |
C3 | C4 | N | C8 | 175.6° | 145.1° |
C3 | C4 | N | C5 | 5.3° | 29.7° |
C3 | C4 | C9 | H5 | 179.0° | 179.9° |
C4 | C3 | C2 | H12 | 179.8° | 179.8° |
C4 | N | C8 | C5 | 179.2° | 119.5° |
C4 | N | C8 | C7 | 162.1° | 159.0° |
C4 | N | C5 | C6 | 175.6° | 159.0° |
C4 | N | C8 | H3 | 78.9° | 40.3° |
C4 | N | C8 | H4 | 43.2° | 82.1° |
N | C4 | C9 | H5 | 2.8° | 0.1° |
C4 | N | C5 | H7 | 65.3° | 82.2° |
C4 | N | C5 | H8 | 56.4° | 40.3° |
N | C4 | C3 | H11 | 3.0° | 0.0° |
N | C8 | C7 | H3 | 119.0° | 118.8° |
N | C8 | C7 | H4 | 119.0° | 118.9° |
C8 | N | C5 | C6 | 3.7° | 39.5° |
N | C8 | C7 | C6 | 33.4° | 23.9° |
N | C8 | C7 | O1 | 83.4° | 142.8° |
N | C8 | C7 | H2 | 152.0° | 95.1° |
N | C8 | H3 | H4 | 122.9° | 122.5° |
C8 | N | C5 | H7 | 115.5° | 158.3° |
C8 | N | C5 | H8 | 122.8° | 79.3° |
C5 | N | C8 | C7 | 18.6° | 39.5° |
N | C5 | C6 | H7 | 119.2° | 118.8° |
N | C5 | C6 | H8 | 119.1° | 118.9° |
N | C5 | C6 | C7 | 24.7° | 23.8° |
C5 | N | C8 | H3 | 100.3° | 79.2° |
C5 | N | C8 | H4 | 137.6° | 158.3° |
N | C5 | H7 | H8 | 122.5° | 122.6° |
N | C5 | C6 | H9 | 143.9° | 95.0° |
N | C5 | C6 | H10 | 94.4° | 142.7° |
C8 | C7 | C6 | C5 | 36.2° | 0.0° |
C8 | C7 | C6 | O1 | 117.8° | 118.9° |
C8 | C7 | C6 | H2 | 118.5° | 119.0° |
C8 | C7 | O1 | H2 | 123.8° | 122.2° |
C7 | C8 | H3 | H4 | 123.0° | 122.4° |
C8 | C7 | O1 | H6 | 180.0° | 177.1° |
C8 | C7 | C6 | H9 | 155.3° | 118.9° |
C8 | C7 | C6 | H10 | 83.0° | 118.9° |
C5 | C6 | C7 | H9 | 119.1° | 118.9° |
C5 | C6 | C7 | H10 | 119.2° | 118.9° |
C5 | C6 | C7 | O1 | 81.6° | 118.9° |
C5 | C6 | C7 | H2 | 154.7° | 119.0° |
C6 | C5 | H7 | H8 | 122.5° | 122.3° |
C5 | C6 | H9 | H10 | 122.5° | 122.2° |
C6 | C7 | O1 | H2 | 123.0° | 122.2° |
C6 | C7 | C8 | H3 | 85.6° | 94.9° |
C6 | C7 | C8 | H4 | 152.4° | 142.8° |
C6 | C7 | O1 | H6 | 66.7° | 61.5° |
C7 | C6 | C5 | H7 | 94.4° | 142.6° |
C7 | C6 | C5 | H8 | 143.9° | 95.1° |
C7 | C6 | H9 | H10 | 122.4° | 122.2° |
O1 | C7 | C8 | H3 | 157.6° | 24.0° |
O1 | C7 | C8 | H4 | 35.5° | 98.3° |
O1 | C7 | C6 | H9 | 37.6° | 122.3° |
O1 | C7 | C6 | H10 | 159.2° | 0.0° |
H2 | C7 | C8 | H3 | 33.0° | 146.2° |
H2 | C7 | C8 | H4 | 89.0° | 23.8° |
H2 | C7 | O1 | H6 | 56.3° | 60.7° |
H2 | C7 | C6 | H9 | 86.2° | 0.1° |
H2 | C7 | C6 | H10 | 35.5° | 122.1° |
H5 | C9 | C10 | H21 | 0.8° | 0.3° |
H7 | C5 | C6 | H9 | 24.7° | 23.8° |
H7 | C5 | C6 | H10 | 146.4° | 98.5° |
H8 | C5 | C6 | H9 | 97.0° | 146.1° |
H8 | C5 | C6 | H10 | 24.7° | 23.8° |
H11 | C3 | C2 | H12 | 0.2° | 0.2° |
H13 | C14 | C13 | H14 | 1.2° | 0.1° |
H15 | C16 | C17 | H16 | 0.4° | 0.0° |