5H7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C12 | doub | 1.22Å | 1.23Å | |
C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | C13 | sing | 1.48Å | 1.50Å | |
C12 | N2 | sing | 1.35Å | 1.35Å | |
C13 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
C16 | F | sing | 1.35Å | 1.35Å | |
C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
N1 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
N2 | C11 | sing | 1.40Å | 1.41Å | |
N3 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
C11 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.48Å | 1.49Å | |
C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
F1 | C19 | sing | 1.35Å | 1.35Å | |
C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C5 | sing | 1.51Å | 1.52Å | |
C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
F2 | C23 | sing | 1.35Å | 1.36Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C1 | sing | 1.53Å | 1.53Å | |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C | sing | 1.53Å | 1.52Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | N | sing | 1.47Å | 1.46Å | |
C1 | H | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C15 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
N2 | H17 | sing | 0.97Å | 1.00Å | |
C10 | H16 | sing | 1.08Å | 1.08Å | |
C9 | H15 | sing | 1.08Å | 1.08Å | |
C8 | H14 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H11 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
N | H8 | sing | 1.01Å | 1.00Å | |
N | H9 | sing | 1.01Å | 1.00Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C12 | C13 | 121.4° | 120.0° |
O | C12 | N2 | 124.6° | 120.0° |
C15 | C14 | C13 | 118.2° | 119.3° |
C14 | C15 | C16 | 119.0° | 118.6° |
C15 | C14 | H18 | 120.9° | 120.4° |
C14 | C15 | H19 | 120.5° | 120.7° |
C14 | C13 | C12 | 119.9° | 119.6° |
C14 | C13 | N3 | 123.0° | 120.7° |
C13 | C14 | H18 | 120.9° | 120.3° |
C15 | C16 | F | 119.2° | 120.4° |
C15 | C16 | C17 | 119.8° | 119.2° |
C16 | C15 | H19 | 120.4° | 120.7° |
C13 | C12 | N2 | 113.9° | 120.0° |
C12 | C13 | N3 | 116.8° | 119.7° |
C12 | N2 | C11 | 129.2° | 120.0° |
C12 | N2 | H17 | 115.4° | 120.0° |
C13 | N3 | C17 | 118.5° | 121.6° |
F | C16 | C17 | 121.0° | 120.4° |
C16 | C17 | N3 | 121.5° | 120.6° |
C16 | C17 | C18 | 122.5° | 119.7° |
N1 | C10 | C11 | 124.5° | 120.7° |
C10 | N1 | C9 | 116.7° | 121.8° |
N1 | C10 | H16 | 117.7° | 119.7° |
C10 | C11 | N2 | 121.8° | 120.5° |
C10 | C11 | C7 | 117.7° | 119.0° |
C11 | C10 | H16 | 117.8° | 119.6° |
N1 | C9 | C8 | 123.8° | 120.9° |
N1 | C9 | H15 | 118.1° | 119.5° |
N2 | C11 | C7 | 120.5° | 120.5° |
C11 | N2 | H17 | 115.4° | 120.0° |
N3 | C17 | C18 | 116.0° | 119.7° |
C11 | C7 | C8 | 117.6° | 118.3° |
C11 | C7 | C5 | 121.4° | 120.8° |
C17 | C18 | C19 | 122.5° | 120.2° |
C17 | C18 | C23 | 122.6° | 120.1° |
C9 | C8 | C7 | 119.7° | 119.2° |
C8 | C9 | H15 | 118.1° | 119.6° |
C9 | C8 | H14 | 120.1° | 120.4° |
F1 | C19 | C18 | 117.5° | 120.0° |
F1 | C19 | C20 | 118.6° | 120.1° |
C8 | C7 | C5 | 121.0° | 120.8° |
C7 | C8 | H14 | 120.1° | 120.4° |
C7 | C5 | C6 | 112.2° | 109.5° |
C7 | C5 | C4 | 114.5° | 109.5° |
C7 | C5 | H2 | 106.9° | 109.5° |
C19 | C18 | C23 | 114.8° | 119.7° |
C18 | C19 | C20 | 123.9° | 119.9° |
C18 | C23 | F2 | 117.6° | 120.1° |
C18 | C23 | C22 | 124.0° | 119.8° |
C19 | C20 | C21 | 118.4° | 120.1° |
C19 | C20 | H20 | 120.8° | 120.0° |
F2 | C23 | C22 | 118.4° | 120.1° |
C6 | C5 | C4 | 108.9° | 109.5° |
C5 | C6 | C1 | 110.4° | 109.5° |
C6 | C5 | H2 | 106.9° | 109.5° |
C5 | C6 | H12 | 109.2° | 109.5° |
C5 | C6 | H13 | 109.2° | 109.5° |
C5 | C4 | C3 | 109.8° | 109.5° |
C4 | C5 | H2 | 106.9° | 109.4° |
C5 | C4 | H11 | 109.4° | 109.4° |
C5 | C4 | H10 | 109.4° | 109.5° |
C23 | C22 | C21 | 118.3° | 120.2° |
C23 | C22 | H22 | 120.8° | 119.9° |
C6 | C1 | C | 111.1° | 109.5° |
C6 | C1 | C2 | 110.1° | 109.5° |
C6 | C1 | H | 108.0° | 109.5° |
C1 | C6 | H12 | 109.2° | 109.5° |
C1 | C6 | H13 | 109.2° | 109.5° |
C20 | C21 | C22 | 120.5° | 120.3° |
C21 | C20 | H20 | 120.8° | 119.9° |
C20 | C21 | H21 | 119.7° | 119.8° |
C4 | C3 | C2 | 107.8° | 109.5° |
C4 | C3 | N | 110.4° | 109.5° |
C4 | C3 | H1 | 109.0° | 109.5° |
C3 | C4 | H11 | 109.4° | 109.5° |
C3 | C4 | H10 | 109.4° | 109.5° |
C22 | C21 | H21 | 119.7° | 119.8° |
C21 | C22 | H22 | 120.9° | 119.9° |
C | C1 | C2 | 111.4° | 109.5° |
C | C1 | H | 108.1° | 109.5° |
C1 | C | H5 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.4° |
C1 | C2 | C3 | 113.2° | 109.5° |
C2 | C1 | H | 108.1° | 109.4° |
C1 | C2 | H6 | 108.5° | 109.4° |
C1 | C2 | H7 | 108.6° | 109.5° |
C2 | C3 | N | 110.9° | 109.5° |
C3 | C2 | H6 | 108.5° | 109.5° |
C3 | C2 | H7 | 108.5° | 109.5° |
C2 | C3 | H1 | 108.9° | 109.5° |
N | C3 | H1 | 109.8° | 109.4° |
C3 | N | H8 | 109.5° | 111.0° |
C3 | N | H9 | 109.4° | 111.0° |
H6 | C2 | H7 | 109.5° | 109.5° |
H11 | C4 | H10 | 109.5° | 109.5° |
H8 | N | H9 | 109.5° | 111.1° |
H12 | C6 | H13 | 109.5° | 109.4° |
H5 | C | H4 | 109.4° | 109.5° |
H5 | C | H3 | 109.5° | 109.4° |
H4 | C | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C12 | C13 | C14 | 4.0° | 0.3° |
O | C12 | C13 | N2 | 177.5° | 179.9° |
O | C12 | C13 | N3 | 170.4° | 180.0° |
O | C12 | N2 | C11 | 9.8° | 4.7° |
O | C12 | N2 | H17 | 170.2° | 175.3° |
C15 | C14 | C13 | H18 | 180.0° | 180.0° |
C14 | C15 | C16 | H19 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 171.3° | 180.0° |
C15 | C14 | C13 | N3 | 2.7° | 0.3° |
C14 | C15 | C16 | F | 178.6° | 180.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.0° |
C13 | C14 | C15 | C16 | 1.1° | 0.0° |
C14 | C13 | C12 | N3 | 174.4° | 179.7° |
C14 | C13 | C12 | N2 | 178.5° | 179.8° |
C14 | C13 | N3 | C17 | 2.5° | 0.5° |
C13 | C14 | C15 | H19 | 178.9° | 180.0° |
C15 | C16 | F | C17 | 179.2° | 180.0° |
C15 | C16 | C17 | N3 | 0.8° | 0.2° |
C15 | C16 | C17 | C18 | 179.8° | 180.0° |
C16 | C15 | C14 | H18 | 178.9° | 180.0° |
C13 | C12 | N2 | C11 | 167.5° | 175.3° |
C12 | C13 | N3 | C17 | 171.7° | 179.8° |
C12 | C13 | C14 | H18 | 8.7° | 0.0° |
C13 | C12 | N2 | H17 | 12.5° | 4.8° |
N2 | C12 | C13 | N3 | 7.1° | 0.0° |
C12 | N2 | C11 | C10 | 33.1° | 33.6° |
C12 | N2 | C11 | H17 | 180.0° | 180.0° |
C12 | N2 | C11 | C7 | 148.8° | 146.1° |
C13 | N3 | C17 | C16 | 0.7° | 0.5° |
C13 | N3 | C17 | C18 | 178.4° | 179.7° |
N3 | C13 | C14 | H18 | 177.3° | 179.7° |
F | C16 | C17 | N3 | 178.3° | 179.8° |
F | C16 | C17 | C18 | 0.7° | 0.0° |
F | C16 | C15 | H19 | 1.4° | 0.0° |
C16 | C17 | N3 | C18 | 179.1° | 179.8° |
C16 | C17 | C18 | C19 | 49.0° | 130.3° |
C16 | C17 | C18 | C23 | 128.9° | 49.9° |
C17 | C16 | C15 | H19 | 179.4° | 180.0° |
N1 | C10 | C11 | H16 | 180.0° | 180.0° |
N1 | C10 | C11 | N2 | 178.4° | 179.8° |
N1 | C10 | C11 | C7 | 0.3° | 0.0° |
C10 | N1 | C9 | C8 | 0.7° | 0.0° |
C10 | N1 | C9 | H15 | 179.3° | 180.0° |
C11 | C10 | N1 | C9 | 0.4° | 0.0° |
C10 | C11 | N2 | C7 | 178.1° | 179.8° |
C10 | C11 | C7 | C8 | 0.6° | 0.0° |
C10 | C11 | C7 | C5 | 176.5° | 179.8° |
C10 | C11 | N2 | H17 | 146.8° | 146.4° |
N1 | C9 | C8 | H15 | 180.0° | 179.9° |
N1 | C9 | C8 | C7 | 0.4° | 0.0° |
C9 | N1 | C10 | H16 | 179.7° | 179.9° |
N1 | C9 | C8 | H14 | 179.6° | 179.9° |
N2 | C11 | C7 | C8 | 178.7° | 179.8° |
N2 | C11 | C7 | C5 | 1.7° | 0.0° |
N2 | C11 | C10 | H16 | 1.6° | 0.3° |
N3 | C17 | C18 | C19 | 132.0° | 49.5° |
N3 | C17 | C18 | C23 | 50.1° | 130.3° |
C11 | C7 | C8 | C9 | 0.3° | 0.0° |
C11 | C7 | C8 | C5 | 177.1° | 179.8° |
C11 | C7 | C5 | C6 | 84.9° | 120.0° |
C11 | C7 | C5 | C4 | 150.3° | 120.0° |
C7 | C11 | N2 | H17 | 31.2° | 33.9° |
C7 | C11 | C10 | H16 | 179.7° | 180.0° |
C11 | C7 | C8 | H14 | 179.7° | 179.9° |
C11 | C7 | C5 | H2 | 32.0° | 0.0° |
C17 | C18 | C19 | F1 | 3.7° | 0.1° |
C17 | C18 | C19 | C23 | 178.0° | 179.8° |
C17 | C18 | C19 | C20 | 176.8° | 180.0° |
C17 | C18 | C23 | F2 | 4.6° | 0.0° |
C17 | C18 | C23 | C22 | 176.6° | 179.8° |
C9 | C8 | C7 | H14 | 180.0° | 179.9° |
C9 | C8 | C7 | C5 | 176.8° | 179.8° |
F1 | C19 | C18 | C20 | 179.5° | 179.9° |
F1 | C19 | C18 | C23 | 178.3° | 179.8° |
F1 | C19 | C20 | C21 | 179.4° | 179.9° |
F1 | C19 | C20 | H20 | 0.6° | 0.0° |
C8 | C7 | C5 | C6 | 92.1° | 59.8° |
C8 | C7 | C5 | C4 | 32.8° | 60.3° |
C7 | C8 | C9 | H15 | 179.6° | 180.0° |
C8 | C7 | C5 | H2 | 151.0° | 179.7° |
C7 | C5 | C6 | C4 | 127.9° | 120.0° |
C7 | C5 | C6 | H2 | 116.9° | 120.0° |
C7 | C5 | C4 | H2 | 118.3° | 120.0° |
C7 | C5 | C6 | C1 | 171.6° | 180.0° |
C7 | C5 | C4 | C3 | 170.2° | 180.0° |
C5 | C7 | C8 | H14 | 3.2° | 0.3° |
C7 | C5 | C4 | H11 | 50.1° | 60.0° |
C7 | C5 | C4 | H10 | 69.8° | 60.0° |
C7 | C5 | C6 | H12 | 68.2° | 59.9° |
C7 | C5 | C6 | H13 | 51.5° | 60.0° |
C19 | C18 | C23 | F2 | 177.4° | 179.7° |
C19 | C18 | C23 | C22 | 1.4° | 0.5° |
C18 | C19 | C20 | C21 | 0.1° | 0.0° |
C18 | C19 | C20 | H20 | 179.9° | 179.9° |
C23 | C18 | C19 | C20 | 1.2° | 0.2° |
C18 | C23 | F2 | C22 | 178.9° | 179.8° |
C18 | C23 | C22 | C21 | 0.5° | 0.4° |
C18 | C23 | C22 | H22 | 179.5° | 179.7° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 1.0° | 0.1° |
C19 | C20 | C21 | H21 | 179.0° | 179.9° |
F2 | C23 | C22 | C21 | 178.3° | 179.8° |
F2 | C23 | C22 | H22 | 1.7° | 0.1° |
C6 | C5 | C4 | H2 | 115.2° | 120.0° |
C5 | C6 | C1 | H12 | 120.2° | 120.1° |
C5 | C6 | C1 | H13 | 120.2° | 120.0° |
C6 | C5 | C4 | C3 | 63.3° | 59.9° |
C5 | C6 | C1 | C | 179.5° | 180.0° |
C5 | C6 | C1 | C2 | 55.7° | 60.0° |
C5 | C6 | C1 | H | 62.1° | 60.0° |
C6 | C5 | C4 | H11 | 176.7° | 60.0° |
C6 | C5 | C4 | H10 | 56.8° | 180.0° |
C5 | C6 | H12 | H13 | 119.6° | 120.0° |
C4 | C5 | C6 | C1 | 60.5° | 60.0° |
C5 | C4 | C3 | H11 | 120.1° | 120.0° |
C5 | C4 | C3 | H10 | 120.0° | 120.1° |
C5 | C4 | C3 | C2 | 60.0° | 60.0° |
C5 | C4 | C3 | N | 178.7° | 180.0° |
C5 | C4 | C3 | H1 | 58.0° | 60.0° |
C5 | C4 | H11 | H10 | 119.8° | 120.1° |
C4 | C5 | C6 | H12 | 59.7° | 180.0° |
C4 | C5 | C6 | H13 | 179.4° | 60.0° |
C23 | C22 | C21 | C20 | 0.8° | 0.2° |
C23 | C22 | C21 | H22 | 180.0° | 179.9° |
C23 | C22 | C21 | H21 | 179.2° | 179.7° |
C6 | C1 | C | C2 | 123.1° | 120.0° |
C6 | C1 | C | H | 118.4° | 120.0° |
C6 | C1 | C2 | H | 117.8° | 120.0° |
C6 | C1 | C2 | C3 | 54.7° | 59.9° |
C6 | C1 | C2 | H6 | 65.8° | 60.0° |
C6 | C1 | C2 | H7 | 175.3° | 180.0° |
C1 | C6 | C5 | H2 | 54.7° | 60.0° |
C1 | C6 | H12 | H13 | 119.6° | 120.0° |
C6 | C1 | C | H5 | 180.0° | 60.0° |
C6 | C1 | C | H4 | 60.0° | 60.0° |
C6 | C1 | C | H3 | 60.0° | 180.0° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | H22 | 179.2° | 180.0° |
C4 | C3 | C2 | C1 | 56.5° | 60.0° |
C4 | C3 | C2 | N | 121.0° | 120.1° |
C4 | C3 | C2 | H1 | 118.0° | 120.0° |
C4 | C3 | N | H1 | 120.2° | 120.0° |
C4 | C3 | C2 | H6 | 64.1° | 60.0° |
C4 | C3 | C2 | H7 | 177.0° | 180.0° |
C3 | C4 | C5 | H2 | 51.9° | 60.0° |
C3 | C4 | H11 | H10 | 119.8° | 120.0° |
C4 | C3 | N | H8 | 180.0° | 180.0° |
C4 | C3 | N | H9 | 60.0° | 56.0° |
C22 | C21 | C20 | H20 | 179.0° | 180.0° |
C | C1 | C2 | H | 118.6° | 120.0° |
C | C1 | C2 | C3 | 178.4° | 180.0° |
C | C1 | C2 | H6 | 57.9° | 60.0° |
C | C1 | C2 | H7 | 61.1° | 60.0° |
C | C1 | C6 | H12 | 59.4° | 59.9° |
C | C1 | C6 | H13 | 60.3° | 60.0° |
C1 | C | H5 | H4 | 120.0° | 120.0° |
C1 | C | H5 | H3 | 120.0° | 119.9° |
C1 | C | H4 | H3 | 120.0° | 120.0° |
C1 | C2 | C3 | H6 | 120.6° | 120.0° |
C1 | C2 | C3 | H7 | 120.6° | 120.0° |
C1 | C2 | C3 | N | 177.5° | 180.0° |
C1 | C2 | H6 | H7 | 118.3° | 120.0° |
C1 | C2 | C3 | H1 | 61.6° | 60.0° |
C2 | C1 | C6 | H12 | 64.4° | 180.0° |
C2 | C1 | C6 | H13 | 175.9° | 60.0° |
C2 | C1 | C | H5 | 56.9° | 60.0° |
C2 | C1 | C | H4 | 63.0° | 180.0° |
C2 | C1 | C | H3 | 176.9° | 59.9° |
C2 | C3 | N | H1 | 120.4° | 120.0° |
C3 | C2 | C1 | H | 63.0° | 60.0° |
C3 | C2 | H6 | H7 | 118.3° | 120.0° |
C2 | C3 | C4 | H11 | 179.9° | 60.0° |
C2 | C3 | C4 | H10 | 60.0° | 180.0° |
C2 | C3 | N | H8 | 60.6° | 59.9° |
C2 | C3 | N | H9 | 179.4° | 176.0° |
N | C3 | C2 | H6 | 56.9° | 60.0° |
N | C3 | C2 | H7 | 62.0° | 59.9° |
N | C3 | C4 | H11 | 58.6° | 60.0° |
N | C3 | C4 | H10 | 61.3° | 59.9° |
C3 | N | H8 | H9 | 120.0° | 124.0° |
H | C1 | C2 | H6 | 176.4° | NaN° |
H | C1 | C2 | H7 | 57.5° | 60.0° |
H | C1 | C6 | H12 | 177.8° | 60.0° |
H | C1 | C6 | H13 | 58.1° | NaN° |
H | C1 | C | H5 | 61.6° | 180.0° |
H | C1 | C | H4 | 178.4° | 60.0° |
H | C1 | C | H3 | 58.4° | 60.1° |
H6 | C2 | C3 | H1 | 177.9° | 180.0° |
H7 | C2 | C3 | H1 | 59.0° | 60.0° |
H1 | C3 | C4 | H11 | 62.1° | 180.0° |
H1 | C3 | C4 | H10 | 178.0° | 60.0° |
H1 | C3 | N | H8 | 59.8° | 60.0° |
H1 | C3 | N | H9 | 60.2° | 64.0° |
H18 | C14 | C15 | H19 | 1.1° | 0.0° |
H20 | C20 | C21 | H21 | 1.0° | 0.1° |
H21 | C21 | C22 | H22 | 0.8° | 0.1° |
H15 | C9 | C8 | H14 | 0.4° | 0.1° |
H2 | C5 | C4 | H11 | 68.2° | 180.0° |
H2 | C5 | C4 | H10 | 171.9° | 60.0° |
H2 | C5 | C6 | H12 | 174.8° | 60.0° |
H2 | C5 | C6 | H13 | 65.5° | 180.0° |
H5 | C | H4 | H3 | 120.0° | 120.0° |