9M2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F | C13 | sing | 1.35Å | 1.39Å | |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.51Å | 1.50Å | |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.56Å | |
C16 | O | sing | 1.43Å | 1.49Å | |
C15 | O | sing | 1.36Å | 1.35Å | |
C15 | C10 | doub | 1.40Å | 1.47Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
C22 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
C22 | C18 | sing | 1.40Å | 1.49Å | Aromatic |
C17 | C18 | sing | 1.51Å | 1.47Å | |
C10 | C7 | sing | 1.48Å | 1.45Å | |
N4 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.35Å | 1.46Å | Aromatic |
N3 | C19 | sing | 1.35Å | 1.34Å | Aromatic |
N3 | C21 | sing | 1.47Å | 1.46Å | |
C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.50Å | |
C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
C6 | C5 | doub | 1.35Å | 1.41Å | Aromatic |
C | N | sing | 1.47Å | 1.47Å | |
C9 | C3 | doub | 1.38Å | 1.51Å | Aromatic |
C9 | C4 | sing | 1.47Å | 1.41Å | Aromatic |
N | C2 | sing | 1.47Å | 1.50Å | |
N | C1 | sing | 1.47Å | 1.53Å | |
C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C3 | N1 | sing | 1.34Å | 1.30Å | Aromatic |
C4 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
N1 | H5 | sing | 0.97Å | 1.00Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H25 | sing | 1.09Å | 1.10Å | |
C21 | H26 | sing | 1.09Å | 1.10Å | |
C20 | H27 | sing | 1.09Å | 1.10Å | |
C20 | H28 | sing | 1.09Å | 1.10Å | |
C20 | H29 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F | C13 | C14 | 116.3° | 119.8° |
F | C13 | C12 | 118.5° | 119.9° |
C14 | C13 | C12 | 125.0° | 120.3° |
C13 | C14 | C15 | 117.3° | 120.0° |
C13 | C14 | H7 | 121.4° | 120.0° |
C13 | C12 | C11 | 117.0° | 120.2° |
C13 | C12 | H1 | 121.5° | 119.9° |
C14 | C15 | O | 123.4° | 120.1° |
C14 | C15 | C10 | 120.9° | 119.8° |
C15 | C14 | H7 | 121.3° | 119.9° |
C23 | C22 | N4 | 117.8° | 125.9° |
C23 | C22 | C18 | 126.7° | 125.9° |
C22 | C23 | H21 | 109.5° | 109.5° |
C22 | C23 | H22 | 109.4° | 109.5° |
C22 | C23 | H23 | 109.5° | 109.5° |
C12 | C11 | C10 | 122.7° | 120.0° |
C11 | C12 | H1 | 121.5° | 119.9° |
C12 | C11 | H3 | 118.6° | 120.0° |
C17 | C16 | O | 110.7° | 109.5° |
C16 | C17 | C18 | 114.3° | 109.5° |
C17 | C16 | H17 | 109.2° | 109.5° |
C17 | C16 | H18 | 109.2° | 109.5° |
C16 | C17 | H19 | 108.3° | 109.5° |
C16 | C17 | H20 | 108.3° | 109.5° |
C16 | O | C15 | 113.9° | 117.0° |
O | C16 | H17 | 109.2° | 109.5° |
O | C16 | H18 | 109.2° | 109.4° |
O | C15 | C10 | 115.7° | 120.1° |
C15 | C10 | C11 | 116.9° | 119.7° |
C15 | C10 | C7 | 121.9° | 120.1° |
C11 | C10 | C7 | 121.0° | 120.1° |
C10 | C11 | H3 | 118.7° | 120.0° |
N4 | C22 | C18 | 115.5° | 108.2° |
C22 | N4 | N3 | 97.8° | 108.2° |
C22 | C18 | C17 | 133.6° | 126.0° |
C22 | C18 | C19 | 103.4° | 107.9° |
C17 | C18 | C19 | 123.0° | 126.1° |
C18 | C17 | H19 | 108.3° | 109.5° |
C18 | C17 | H20 | 108.3° | 109.5° |
C10 | C7 | C8 | 115.2° | 119.4° |
C10 | C7 | C6 | 125.7° | 119.3° |
N4 | N3 | C19 | 123.1° | 108.0° |
N4 | N3 | C21 | 110.6° | 126.0° |
C18 | C19 | N3 | 100.1° | 107.7° |
C18 | C19 | C20 | 133.6° | 126.1° |
C19 | N3 | C21 | 126.2° | 126.0° |
N3 | C19 | C20 | 124.9° | 126.2° |
N3 | C21 | H24 | 109.5° | 109.5° |
N3 | C21 | H25 | 109.5° | 109.5° |
N3 | C21 | H26 | 109.5° | 109.4° |
C8 | C7 | C6 | 118.9° | 121.3° |
C7 | C8 | C9 | 116.0° | 119.4° |
C7 | C8 | H2 | 122.0° | 120.3° |
C7 | C6 | C5 | 124.7° | 121.7° |
C7 | C6 | H4 | 117.6° | 119.1° |
C19 | C20 | H27 | 109.5° | 109.5° |
C19 | C20 | H28 | 109.5° | 109.4° |
C19 | C20 | H29 | 109.5° | 109.5° |
C8 | C9 | C3 | 131.5° | 134.7° |
C8 | C9 | C4 | 124.1° | 118.9° |
C9 | C8 | H2 | 122.0° | 120.3° |
C6 | C5 | C4 | 115.7° | 119.9° |
C5 | C6 | H4 | 117.6° | 119.2° |
C6 | C5 | H6 | 122.2° | 120.1° |
C | N | C2 | 115.5° | 111.0° |
C | N | C1 | 110.4° | 111.0° |
N | C | H14 | 109.5° | 109.4° |
N | C | H15 | 109.4° | 109.5° |
N | C | H16 | 109.4° | 109.5° |
C3 | C9 | C4 | 104.4° | 106.4° |
C9 | C3 | C2 | 131.6° | 126.1° |
C9 | C3 | N1 | 107.2° | 107.8° |
C9 | C4 | C5 | 120.6° | 118.8° |
C9 | C4 | N2 | 107.9° | 106.7° |
C2 | N | C1 | 107.2° | 111.0° |
N | C2 | C3 | 113.0° | 109.5° |
N | C2 | H8 | 108.6° | 109.4° |
N | C2 | H9 | 108.6° | 109.4° |
N | C1 | H11 | 109.5° | 109.5° |
N | C1 | H12 | 109.5° | 109.5° |
N | C1 | H13 | 109.4° | 109.4° |
C5 | C4 | N2 | 131.5° | 134.4° |
C4 | C5 | H6 | 122.1° | 120.0° |
C2 | C3 | N1 | 120.6° | 126.1° |
C3 | C2 | H8 | 108.6° | 109.5° |
C3 | C2 | H9 | 108.6° | 109.5° |
C3 | N1 | N2 | 111.1° | 110.0° |
C3 | N1 | H5 | 124.5° | 125.0° |
C4 | N2 | N1 | 109.4° | 109.0° |
N2 | N1 | H5 | 124.5° | 125.0° |
H8 | C2 | H9 | 109.5° | 109.4° |
H11 | C1 | H12 | 109.4° | 109.5° |
H11 | C1 | H13 | 109.5° | 109.4° |
H12 | C1 | H13 | 109.5° | 109.5° |
H14 | C | H15 | 109.5° | 109.5° |
H14 | C | H16 | 109.5° | 109.5° |
H15 | C | H16 | 109.5° | 109.5° |
H17 | C16 | H18 | 109.5° | 109.4° |
H19 | C17 | H20 | 109.4° | 109.4° |
H21 | C23 | H22 | 109.5° | 109.5° |
H21 | C23 | H23 | 109.4° | 109.4° |
H22 | C23 | H23 | 109.5° | 109.5° |
H24 | C21 | H25 | 109.4° | 109.5° |
H24 | C21 | H26 | 109.5° | 109.5° |
H25 | C21 | H26 | 109.5° | 109.4° |
H27 | C20 | H28 | 109.5° | 109.5° |
H27 | C20 | H29 | 109.5° | 109.5° |
H28 | C20 | H29 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F | C13 | C14 | C12 | 175.8° | 180.0° |
F | C13 | C14 | C15 | 179.9° | 180.0° |
F | C13 | C12 | C11 | 179.3° | 179.9° |
F | C13 | C12 | H1 | 0.7° | 0.2° |
F | C13 | C14 | H7 | 0.1° | 0.0° |
C13 | C14 | C15 | H7 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 5.0° | 0.1° |
C13 | C14 | C15 | O | 179.5° | 180.0° |
C13 | C14 | C15 | C10 | 1.1° | 0.2° |
C14 | C13 | C12 | H1 | 175.0° | 179.7° |
C12 | C13 | C14 | C15 | 4.1° | 0.1° |
C13 | C12 | C11 | H1 | 180.0° | 179.8° |
C13 | C12 | C11 | C10 | 3.0° | 0.2° |
C13 | C12 | C11 | H3 | 177.0° | 179.8° |
C12 | C13 | C14 | H7 | 175.9° | 180.0° |
C14 | C15 | O | C16 | 6.6° | 0.0° |
C14 | C15 | O | C10 | 179.4° | 179.8° |
C14 | C15 | C10 | C11 | 0.6° | 0.5° |
C14 | C15 | C10 | C7 | 175.1° | 180.0° |
C23 | C22 | N4 | C18 | 179.3° | 180.0° |
C23 | C22 | C18 | C17 | 0.1° | 0.0° |
C23 | C22 | N4 | N3 | 177.4° | 180.0° |
C23 | C22 | C18 | C19 | 177.4° | 179.8° |
C22 | C23 | H21 | H22 | 120.0° | 120.1° |
C22 | C23 | H21 | H23 | 120.0° | 120.0° |
C22 | C23 | H22 | H23 | 120.0° | 120.0° |
C12 | C11 | C10 | C15 | 0.4° | 0.5° |
C12 | C11 | C10 | H3 | 180.0° | 180.0° |
C12 | C11 | C10 | C7 | 176.1° | 180.0° |
C17 | C16 | O | H17 | 120.2° | 120.0° |
C17 | C16 | O | H18 | 120.2° | 120.0° |
C17 | C16 | O | C15 | 179.1° | 180.0° |
C16 | C17 | C18 | C22 | 79.2° | 89.7° |
C16 | C17 | C18 | H19 | 120.7° | 120.0° |
C16 | C17 | C18 | H20 | 120.7° | 120.0° |
C16 | C17 | C18 | C19 | 103.9° | 90.0° |
C17 | C16 | H17 | H18 | 119.4° | 120.0° |
C16 | C17 | H19 | H20 | 117.8° | 120.0° |
C16 | O | C15 | C10 | 172.7° | 179.8° |
O | C16 | C17 | C18 | 77.6° | 180.0° |
O | C16 | H17 | H18 | 119.4° | 120.0° |
O | C16 | C17 | H19 | 43.1° | 60.0° |
O | C16 | C17 | H20 | 161.7° | 60.0° |
O | C15 | C10 | C11 | 178.9° | 179.7° |
O | C15 | C10 | C7 | 5.5° | 0.2° |
O | C15 | C14 | H7 | 0.5° | 0.0° |
C15 | O | C16 | H17 | 60.7° | 60.0° |
C15 | O | C16 | H18 | 58.9° | 60.0° |
C15 | C10 | C11 | C7 | 175.7° | 179.5° |
C15 | C10 | C7 | C8 | 136.2° | 130.6° |
C15 | C10 | C7 | C6 | 49.7° | 49.5° |
C15 | C10 | C11 | H3 | 179.6° | 179.5° |
C10 | C15 | C14 | H7 | 178.9° | 179.8° |
C11 | C10 | C7 | C8 | 48.3° | 49.9° |
C11 | C10 | C7 | C6 | 125.7° | 130.0° |
C10 | C11 | C12 | H1 | 177.0° | 180.0° |
N4 | C22 | C18 | C17 | 179.3° | 180.0° |
N4 | C22 | C18 | C19 | 3.4° | 0.2° |
C22 | N4 | N3 | C19 | 2.5° | 0.2° |
C22 | N4 | N3 | C21 | 179.0° | 180.0° |
N4 | C22 | C23 | H21 | 0.0° | 90.0° |
N4 | C22 | C23 | H22 | 120.0° | 150.0° |
N4 | C22 | C23 | H23 | 120.0° | 30.0° |
C22 | C18 | C17 | C19 | 176.9° | 179.7° |
C18 | C22 | N4 | N3 | 3.3° | 0.0° |
C22 | C18 | C19 | N3 | 1.5° | 0.3° |
C22 | C18 | C19 | C20 | 167.9° | 179.8° |
C22 | C18 | C17 | H19 | 160.1° | 150.3° |
C22 | C18 | C17 | H20 | 41.6° | 30.3° |
C18 | C22 | C23 | H21 | 179.1° | 90.0° |
C18 | C22 | C23 | H22 | 60.8° | 30.0° |
C18 | C22 | C23 | H23 | 59.2° | 150.0° |
C17 | C18 | C19 | N3 | 179.2° | 179.9° |
C17 | C18 | C19 | C20 | 14.3° | 0.0° |
C18 | C17 | C16 | H17 | 42.6° | 60.0° |
C18 | C17 | C16 | H18 | 162.2° | 60.0° |
C18 | C17 | H19 | H20 | 117.8° | 120.0° |
C10 | C7 | C8 | C6 | 174.5° | 179.9° |
C10 | C7 | C8 | C9 | 174.1° | 180.0° |
C10 | C7 | C6 | C5 | 172.1° | 180.0° |
C10 | C7 | C8 | H2 | 5.9° | 0.2° |
C7 | C10 | C11 | H3 | 3.9° | 0.0° |
C10 | C7 | C6 | H4 | 7.8° | 0.0° |
N4 | N3 | C19 | C18 | 0.5° | 0.3° |
N4 | N3 | C19 | C21 | 178.3° | 179.8° |
N4 | N3 | C19 | C20 | 167.5° | 179.8° |
N4 | N3 | C21 | H24 | 0.0° | 90.0° |
N4 | N3 | C21 | H25 | 120.0° | 150.0° |
N4 | N3 | C21 | H26 | 120.0° | 30.0° |
C18 | C19 | N3 | C20 | 168.1° | 179.9° |
C18 | C19 | N3 | C21 | 178.8° | 179.9° |
C19 | C18 | C17 | H19 | 16.8° | 29.9° |
C19 | C18 | C17 | H20 | 135.4° | 149.9° |
C18 | C19 | C20 | H27 | 99.5° | 90.0° |
C18 | C19 | C20 | H28 | 140.5° | 149.9° |
C18 | C19 | C20 | H29 | 20.6° | 30.0° |
C19 | N3 | C21 | H24 | 178.5° | 89.8° |
C19 | N3 | C21 | H25 | 58.5° | 30.3° |
C19 | N3 | C21 | H26 | 61.5° | 150.2° |
N3 | C19 | C20 | H27 | 96.9° | 89.8° |
N3 | C19 | C20 | H28 | 23.1° | 30.2° |
N3 | C19 | C20 | H29 | 143.1° | 150.1° |
C21 | N3 | C19 | C20 | 10.7° | 0.0° |
N3 | C21 | H24 | H25 | 120.0° | 120.0° |
N3 | C21 | H24 | H26 | 120.0° | 120.0° |
N3 | C21 | H25 | H26 | 120.0° | 119.9° |
C7 | C8 | C9 | H2 | 180.0° | 179.8° |
C8 | C7 | C6 | C5 | 1.7° | 0.1° |
C7 | C8 | C9 | C3 | 179.6° | 179.8° |
C7 | C8 | C9 | C4 | 0.4° | 0.2° |
C8 | C7 | C6 | H4 | 178.3° | 180.0° |
C6 | C7 | C8 | C9 | 0.4° | 0.1° |
C7 | C6 | C5 | H4 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 2.0° | 0.3° |
C6 | C7 | C8 | H2 | 179.6° | 179.7° |
C7 | C6 | C5 | H6 | 178.0° | 180.0° |
C19 | C20 | H27 | H28 | 120.0° | 120.0° |
C19 | C20 | H27 | H29 | 120.1° | 120.0° |
C19 | C20 | H28 | H29 | 120.0° | 119.9° |
C8 | C9 | C3 | C4 | 179.3° | 180.0° |
C8 | C9 | C4 | C5 | 0.1° | 0.5° |
C8 | C9 | C3 | C2 | 8.4° | 0.0° |
C8 | C9 | C3 | N1 | 179.0° | 180.0° |
C8 | C9 | C4 | N2 | 179.3° | 180.0° |
C6 | C5 | C4 | C9 | 1.0° | 0.6° |
C6 | C5 | C4 | H6 | 180.0° | 179.7° |
C6 | C5 | C4 | N2 | 177.9° | 179.8° |
C | N | C2 | C1 | 123.5° | 123.9° |
C | N | C2 | C3 | 54.9° | 170.0° |
C | N | C2 | H8 | 65.6° | 70.0° |
C | N | C2 | H9 | 175.4° | 49.9° |
C | N | C1 | H11 | 180.0° | 64.0° |
C | N | C1 | H12 | 60.0° | 56.1° |
C | N | C1 | H13 | 60.0° | 176.1° |
N | C | H14 | H15 | 120.0° | 120.0° |
N | C | H14 | H16 | 120.0° | 120.0° |
N | C | H15 | H16 | 120.0° | 120.0° |
C9 | C3 | C2 | N | 93.4° | 80.0° |
C3 | C9 | C4 | C5 | 179.5° | 179.5° |
C9 | C3 | C2 | N1 | 169.5° | 180.0° |
C3 | C9 | C4 | N2 | 1.4° | 0.0° |
C9 | C3 | N1 | N2 | 1.4° | 0.0° |
C3 | C9 | C8 | H2 | 0.4° | 0.0° |
C9 | C3 | N1 | H5 | 178.5° | 179.9° |
C9 | C3 | C2 | H8 | 27.1° | 160.0° |
C9 | C3 | C2 | H9 | 146.1° | 40.0° |
C9 | C4 | C5 | N2 | 178.9° | 179.2° |
C4 | C9 | C3 | C2 | 172.3° | 180.0° |
C4 | C9 | C3 | N1 | 1.8° | 0.0° |
C9 | C4 | N2 | N1 | 0.6° | 0.0° |
C4 | C9 | C8 | H2 | 179.6° | 179.9° |
C9 | C4 | C5 | H6 | 179.0° | 179.7° |
N | C2 | C3 | H8 | 120.5° | 120.0° |
N | C2 | C3 | H9 | 120.5° | 120.0° |
N | C2 | C3 | N1 | 97.1° | 100.0° |
N | C2 | H8 | H9 | 118.4° | 119.9° |
C2 | N | C1 | H11 | 53.5° | 60.0° |
C2 | N | C1 | H12 | 173.5° | 180.0° |
C2 | N | C1 | H13 | 66.5° | 60.0° |
C2 | N | C | H14 | 180.0° | 60.0° |
C2 | N | C | H15 | 60.0° | 180.0° |
C2 | N | C | H16 | 60.0° | 60.0° |
C1 | N | C2 | C3 | 68.6° | 66.0° |
C1 | N | C2 | H8 | 170.9° | 54.0° |
C1 | N | C2 | H9 | 51.9° | 173.9° |
N | C1 | H11 | H12 | 120.0° | 120.1° |
N | C1 | H11 | H13 | 120.0° | 119.9° |
N | C1 | H12 | H13 | 120.0° | 120.0° |
C1 | N | C | H14 | 58.3° | 176.0° |
C1 | N | C | H15 | 178.2° | 56.0° |
C1 | N | C | H16 | 61.7° | 64.0° |
C5 | C4 | N2 | N1 | 179.6° | 179.3° |
C4 | C5 | C6 | H4 | 178.0° | 179.7° |
C2 | C3 | N1 | N2 | 173.3° | 180.0° |
C2 | C3 | N1 | H5 | 6.7° | 0.1° |
C3 | C2 | H8 | H9 | 118.4° | 120.1° |
C3 | N1 | N2 | C4 | 0.6° | 0.0° |
C3 | N1 | N2 | H5 | 180.0° | 179.9° |
N1 | C3 | C2 | H8 | 142.4° | 20.0° |
N1 | C3 | C2 | H9 | 23.4° | 140.0° |
C4 | N2 | N1 | H5 | 179.4° | 179.9° |
N2 | C4 | C5 | H6 | 2.1° | 0.5° |
H1 | C12 | C11 | H3 | 2.9° | 0.1° |
H4 | C6 | C5 | H6 | 1.9° | 0.0° |
H11 | C1 | H12 | H13 | 120.0° | 120.0° |
H14 | C | H15 | H16 | 120.0° | 120.0° |
H17 | C16 | C17 | H19 | 163.3° | 180.0° |
H17 | C16 | C17 | H20 | 78.1° | 60.1° |
H18 | C16 | C17 | H19 | 77.1° | 60.0° |
H18 | C16 | C17 | H20 | 41.5° | 179.9° |
H21 | C23 | H22 | H23 | 120.0° | 119.9° |
H24 | C21 | H25 | H26 | 120.0° | 120.1° |
H27 | C20 | H28 | H29 | 120.0° | 120.1° |