FQK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C12 | N5 | sing | 1.47Å | 1.46Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
C7 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C8 | sing | 1.51Å | 1.50Å | |
C10 | C14 | sing | 1.53Å | 1.53Å | |
N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
C15 | N5 | sing | 1.47Å | 1.47Å | |
N5 | C13 | sing | 1.47Å | 1.46Å | |
N3 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
N3 | C2 | sing | 1.40Å | 1.41Å | |
N | C2 | doub | 1.32Å | 1.33Å | Aromatic |
N | C1 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.52Å | |
N2 | C3 | sing | 1.35Å | 1.36Å | |
N2 | C6 | doub | 1.30Å | 1.30Å | |
C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
C1 | C | doub | 1.38Å | 1.37Å | Aromatic |
C6 | N1 | sing | 1.36Å | 1.34Å | |
C4 | C | sing | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.47Å | 1.45Å | |
N1 | C5 | sing | 1.35Å | 1.32Å | |
C5 | O | doub | 1.22Å | 1.22Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.08Å | 1.08Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H19 | sing | 1.09Å | 1.10Å | |
C15 | C16 | sing | 1.53Å | 98.11Å | |
C16 | C17 | sing | 1.54Å | 0.00Å | |
C17 | C18 | sing | 1.54Å | 0.00Å | |
C18 | C19 | sing | 1.54Å | 0.00Å | |
C19 | C16 | sing | 1.54Å | 0.00Å | |
C19 | H18 | sing | 1.09Å | 0.00Å | |
C19 | H14 | sing | 1.09Å | 0.00Å | |
C18 | H24 | sing | 1.09Å | 0.00Å | |
C18 | H25 | sing | 1.09Å | 0.00Å | |
C17 | H23 | sing | 1.09Å | 0.00Å | |
C17 | H22 | sing | 1.09Å | 0.00Å | |
C16 | H21 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C12 | N5 | 110.7° | 109.5° |
C12 | C11 | C10 | 110.3° | 109.3° |
C12 | C11 | H5 | 109.2° | 109.5° |
C12 | C11 | H6 | 109.3° | 109.6° |
C11 | C12 | H15 | 109.2° | 109.5° |
C11 | C12 | H16 | 109.1° | 109.5° |
C12 | N5 | C15 | 111.4° | 111.0° |
C12 | N5 | C13 | 108.4° | 111.1° |
N5 | C12 | H15 | 109.2° | 109.4° |
N5 | C12 | H16 | 109.2° | 109.5° |
C11 | C10 | C8 | 111.4° | 109.5° |
C11 | C10 | C14 | 109.6° | 109.1° |
C11 | C10 | H4 | 107.9° | 109.5° |
C10 | C11 | H5 | 109.3° | 109.5° |
C10 | C11 | H6 | 109.3° | 109.5° |
N4 | C7 | C8 | 112.4° | 108.4° |
C7 | N4 | N3 | 104.0° | 108.2° |
N4 | C7 | H3 | 123.8° | 125.8° |
C7 | C8 | C10 | 126.6° | 126.0° |
C7 | C8 | C9 | 104.2° | 108.0° |
C8 | C7 | H3 | 123.8° | 125.8° |
C8 | C10 | C14 | 111.7° | 109.6° |
C10 | C8 | C9 | 129.2° | 126.0° |
C8 | C10 | H4 | 108.2° | 109.5° |
C10 | C14 | C13 | 110.2° | 109.3° |
C14 | C10 | H4 | 107.9° | 109.5° |
C10 | C14 | H9 | 109.3° | 109.5° |
C10 | C14 | H10 | 109.3° | 109.5° |
N4 | N3 | C9 | 111.9° | 107.8° |
N4 | N3 | C2 | 120.0° | 126.1° |
C8 | C9 | N3 | 107.5° | 107.6° |
C8 | C9 | H13 | 126.3° | 126.2° |
C15 | N5 | C13 | 111.4° | 111.0° |
N5 | C15 | H17 | 95.5° | 109.5° |
N5 | C15 | H19 | 95.5° | 109.4° |
N5 | C15 | C16 | 161.0° | 109.5° |
N5 | C13 | C14 | 110.9° | 109.5° |
N5 | C13 | H7 | 109.1° | 109.5° |
N5 | C13 | H8 | 109.1° | 109.4° |
C9 | N3 | C2 | 127.8° | 126.1° |
N3 | C9 | H13 | 126.3° | 126.2° |
N3 | C2 | N | 113.7° | 120.1° |
N3 | C2 | C3 | 122.5° | 120.0° |
C2 | N | C1 | 118.4° | 122.7° |
N | C2 | C3 | 123.3° | 119.9° |
N | C1 | C | 124.0° | 121.5° |
N | C1 | H1 | 118.0° | 119.2° |
C2 | C3 | N2 | 122.2° | 122.5° |
C2 | C3 | C4 | 115.7° | 118.5° |
C14 | C13 | H7 | 109.1° | 109.5° |
C14 | C13 | H8 | 109.1° | 109.5° |
C13 | C14 | H9 | 109.3° | 109.5° |
C13 | C14 | H10 | 109.3° | 109.5° |
C3 | N2 | C6 | 116.0° | 121.5° |
N2 | C3 | C4 | 122.1° | 119.0° |
N2 | C6 | N1 | 125.4° | 123.4° |
N2 | C6 | H2 | 117.3° | 118.2° |
C3 | C4 | C | 121.2° | 118.9° |
C3 | C4 | C5 | 118.5° | 118.2° |
C1 | C | C4 | 117.1° | 118.5° |
C | C1 | H1 | 118.0° | 119.3° |
C1 | C | H11 | 121.4° | 120.7° |
C6 | N1 | C5 | 122.9° | 120.6° |
N1 | C6 | H2 | 117.3° | 118.3° |
C6 | N1 | H12 | 118.5° | 119.7° |
C | C4 | C5 | 120.3° | 122.9° |
C4 | C | H11 | 121.4° | 120.7° |
C4 | C5 | N1 | 115.1° | 117.2° |
C4 | C5 | O | 123.5° | 121.4° |
N1 | C5 | O | 121.3° | 121.4° |
C5 | N1 | H12 | 118.5° | 119.8° |
H5 | C11 | H6 | 109.5° | 109.4° |
H7 | C13 | H8 | 109.5° | 109.4° |
H9 | C14 | H10 | 109.5° | 109.5° |
H15 | C12 | H16 | 109.5° | 109.5° |
H17 | C15 | H19 | 109.5° | 109.5° |
H17 | C15 | C16 | 95.4° | 109.5° |
H19 | C15 | C16 | 95.5° | 109.5° |
C15 | C16 | C17 | 90.0° | 113.6° |
C15 | C16 | C19 | 90.0° | 113.6° |
C15 | C16 | H21 | 90.0° | 112.8° |
C16 | C17 | C18 | 90.0° | 87.1° |
C17 | C16 | C19 | 90.0° | 87.1° |
C16 | C17 | H23 | 90.0° | 113.6° |
C16 | C17 | H22 | 90.0° | 113.7° |
C17 | C16 | H21 | 90.0° | 113.6° |
C17 | C18 | C19 | 90.0° | 87.1° |
C17 | C18 | H24 | 90.0° | 113.7° |
C17 | C18 | H25 | 90.0° | 113.6° |
C18 | C17 | H23 | 90.0° | 113.6° |
C18 | C17 | H22 | 90.0° | 113.6° |
C18 | C19 | C16 | 90.0° | 87.1° |
C18 | C19 | H18 | 90.0° | 113.6° |
C18 | C19 | H14 | 90.0° | 113.6° |
C19 | C18 | H24 | 90.0° | 113.6° |
C19 | C18 | H25 | 90.0° | 113.6° |
C16 | C19 | H18 | 90.0° | 113.6° |
C16 | C19 | H14 | 90.0° | 113.6° |
C19 | C16 | H21 | 90.0° | 113.7° |
H18 | C19 | H14 | 90.0° | 112.9° |
H24 | C18 | H25 | 90.0° | 112.9° |
H23 | C17 | H22 | 90.0° | 112.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C12 | N5 | H15 | 120.2° | 120.0° |
C11 | C12 | N5 | H16 | 120.2° | 120.1° |
C12 | C11 | C10 | H5 | 120.1° | 120.0° |
C12 | C11 | C10 | H6 | 120.1° | 120.0° |
C12 | C11 | C10 | C8 | 177.1° | 177.6° |
C12 | C11 | C10 | C14 | 53.0° | 57.6° |
C11 | C12 | N5 | C15 | 173.7° | 174.2° |
C11 | C12 | N5 | C13 | 63.5° | 61.8° |
C12 | C11 | C10 | H4 | 64.2° | 62.3° |
C12 | C11 | H5 | H6 | 119.6° | 120.1° |
C11 | C12 | H15 | H16 | 119.4° | 120.0° |
N5 | C12 | C11 | C10 | 59.2° | 59.2° |
C12 | N5 | C15 | C13 | 121.1° | 124.1° |
C12 | N5 | C13 | C14 | 63.4° | 61.8° |
N5 | C12 | C11 | H5 | 179.3° | 60.8° |
N5 | C12 | C11 | H6 | 61.0° | 179.2° |
C12 | N5 | C13 | H7 | 176.4° | 58.3° |
C12 | N5 | C13 | H8 | 56.8° | 178.2° |
N5 | C12 | H15 | H16 | 119.5° | 120.0° |
C12 | N5 | C15 | H17 | 45.3° | 54.2° |
C12 | N5 | C15 | H19 | 155.5° | 174.2° |
C12 | N5 | C15 | C16 | 79.6° | 65.8° |
C11 | C10 | C8 | C7 | 18.3° | 59.6° |
C11 | C10 | C8 | C14 | 122.9° | 119.7° |
C11 | C10 | C8 | H4 | 118.5° | 120.2° |
C11 | C10 | C14 | H4 | 117.2° | 119.9° |
C11 | C10 | C8 | C9 | 161.3° | 120.3° |
C11 | C10 | C14 | C13 | 52.7° | 57.7° |
C10 | C11 | H5 | H6 | 119.6° | 120.1° |
C11 | C10 | C14 | H9 | 172.8° | 177.6° |
C11 | C10 | C14 | H10 | 67.4° | 62.3° |
C10 | C11 | C12 | H15 | 179.4° | 179.1° |
C10 | C11 | C12 | H16 | 61.0° | 60.8° |
N4 | C7 | C8 | H3 | 180.0° | 179.8° |
N4 | C7 | C8 | C10 | 179.2° | 180.0° |
N4 | C7 | C8 | C9 | 0.5° | 0.1° |
C7 | N4 | N3 | C9 | 0.7° | 0.0° |
C7 | N4 | N3 | C2 | 174.1° | 180.0° |
C7 | C8 | C10 | C9 | 179.6° | 179.9° |
C7 | C8 | C10 | C14 | 104.6° | 60.0° |
C8 | C7 | N4 | N3 | 0.7° | 0.0° |
C7 | C8 | C9 | N3 | 0.0° | 0.1° |
C7 | C8 | C10 | H4 | 136.7° | 179.8° |
C7 | C8 | C9 | H13 | 180.0° | 180.0° |
C8 | C10 | C14 | H4 | 118.8° | 120.1° |
C10 | C8 | C9 | N3 | 179.6° | 180.0° |
C8 | C10 | C14 | C13 | 176.7° | 177.6° |
C10 | C8 | C7 | H3 | 0.8° | 0.2° |
C8 | C10 | C11 | H5 | 62.8° | 57.6° |
C8 | C10 | C11 | H6 | 57.0° | 62.4° |
C8 | C10 | C14 | H9 | 63.2° | 62.4° |
C8 | C10 | C14 | H10 | 56.6° | 57.6° |
C10 | C8 | C9 | H13 | 0.4° | 0.1° |
C14 | C10 | C8 | C9 | 75.8° | 120.0° |
C10 | C14 | C13 | N5 | 58.8° | 59.2° |
C10 | C14 | C13 | H9 | 120.1° | 120.0° |
C10 | C14 | C13 | H10 | 120.1° | 120.0° |
C14 | C10 | C11 | H5 | 173.1° | 62.3° |
C14 | C10 | C11 | H6 | 67.2° | 177.7° |
C10 | C14 | C13 | H7 | 179.0° | 60.8° |
C10 | C14 | C13 | H8 | 61.4° | 179.2° |
C10 | C14 | H9 | H10 | 119.6° | 120.1° |
N4 | N3 | C9 | C8 | 0.4° | 0.1° |
N4 | N3 | C9 | C2 | 174.3° | 180.0° |
N4 | N3 | C2 | N | 1.2° | 155.3° |
N4 | N3 | C2 | C3 | 171.4° | 25.0° |
N3 | N4 | C7 | H3 | 179.3° | 179.8° |
N4 | N3 | C9 | H13 | 179.6° | 179.9° |
C8 | C9 | N3 | H13 | 180.0° | 179.9° |
C8 | C9 | N3 | C2 | 173.9° | 180.0° |
C9 | C8 | C7 | H3 | 179.5° | 179.8° |
C9 | C8 | C10 | H4 | 42.9° | 0.1° |
C15 | N5 | C13 | C14 | 173.8° | 174.2° |
C15 | N5 | C13 | H7 | 53.5° | 65.8° |
C15 | N5 | C13 | H8 | 66.0° | 54.2° |
C15 | N5 | C12 | H15 | 53.5° | 54.2° |
C15 | N5 | C12 | H16 | 66.2° | 65.8° |
N5 | C15 | H17 | H19 | 97.8° | 120.0° |
N5 | C15 | H17 | C16 | 164.5° | 120.0° |
N5 | C15 | H19 | C16 | 164.4° | 119.9° |
N5 | C15 | C16 | C17 | 90.0° | 175.0° |
N5 | C15 | C16 | C19 | 90.0° | 87.5° |
N5 | C15 | C16 | H21 | 90.0° | 43.9° |
N5 | C13 | C14 | H7 | 120.2° | 120.1° |
N5 | C13 | C14 | H8 | 120.2° | 119.9° |
N5 | C13 | H7 | H8 | 119.3° | 119.9° |
N5 | C13 | C14 | H9 | 178.9° | 179.2° |
N5 | C13 | C14 | H10 | 61.4° | 60.7° |
C13 | N5 | C12 | H15 | 176.3° | 178.2° |
C13 | N5 | C12 | H16 | 56.7° | 58.3° |
C13 | N5 | C15 | H17 | 75.8° | 70.0° |
C13 | N5 | C15 | H19 | 34.4° | 50.1° |
C13 | N5 | C15 | C16 | 159.3° | 170.0° |
C9 | N3 | C2 | N | 175.1° | 24.8° |
C9 | N3 | C2 | C3 | 2.5° | 155.0° |
N3 | C2 | N | C3 | 172.5° | 179.8° |
N3 | C2 | N | C1 | 168.6° | 179.7° |
N3 | C2 | C3 | N2 | 14.8° | 0.2° |
N3 | C2 | C3 | C4 | 166.4° | 180.0° |
C2 | N3 | C9 | H13 | 6.1° | 0.1° |
N | C2 | C3 | N2 | 173.3° | 180.0° |
N | C2 | C3 | C4 | 5.4° | 0.2° |
C2 | N | C1 | C | 0.0° | 0.1° |
C2 | N | C1 | H1 | 180.0° | 179.8° |
C1 | N | C2 | C3 | 3.9° | 0.0° |
N | C1 | C | H1 | 180.0° | 179.8° |
N | C1 | C | C4 | 2.0° | 0.2° |
N | C1 | C | H11 | 177.9° | 179.8° |
C2 | C3 | N2 | C4 | 178.6° | 179.8° |
C2 | C3 | N2 | C6 | 179.0° | 179.7° |
C2 | C3 | C4 | C | 3.1° | 0.4° |
C2 | C3 | C4 | C5 | 178.5° | 180.0° |
C13 | C14 | C10 | H4 | 64.5° | 62.3° |
C14 | C13 | H7 | H8 | 119.4° | 120.0° |
C13 | C14 | H9 | H10 | 119.7° | 120.1° |
C3 | N2 | C6 | N1 | 1.5° | 0.5° |
N2 | C3 | C4 | C | 175.6° | 179.8° |
N2 | C3 | C4 | C5 | 2.8° | 0.2° |
C3 | N2 | C6 | H2 | 178.5° | 179.7° |
C6 | N2 | C3 | C4 | 0.4° | 0.5° |
N2 | C6 | N1 | H2 | 180.0° | 179.7° |
N2 | C6 | N1 | C5 | 0.8° | 0.3° |
N2 | C6 | N1 | H12 | 179.2° | 180.0° |
C3 | C4 | C | C1 | 0.3° | 0.4° |
C3 | C4 | C | C5 | 178.3° | 179.5° |
C3 | C4 | C5 | N1 | 3.3° | 0.0° |
C3 | C4 | C5 | O | 171.9° | 180.0° |
C3 | C4 | C | H11 | 179.7° | 179.5° |
C1 | C | C4 | H11 | 180.0° | 180.0° |
C1 | C | C4 | C5 | 178.0° | 179.9° |
C6 | N1 | C5 | C4 | 1.7° | 0.0° |
C6 | N1 | C5 | H12 | 180.0° | 179.8° |
C6 | N1 | C5 | O | 173.6° | 180.0° |
C | C4 | C5 | N1 | 175.1° | 179.5° |
C | C4 | C5 | O | 9.8° | 0.5° |
C4 | C | C1 | H1 | 177.9° | 180.0° |
C4 | C5 | N1 | O | 175.3° | 180.0° |
C5 | C4 | C | H11 | 2.0° | 0.0° |
C4 | C5 | N1 | H12 | 178.3° | 179.7° |
C5 | N1 | C6 | H2 | 179.2° | 180.0° |
O | C5 | N1 | H12 | 6.4° | 0.2° |
H1 | C1 | C | H11 | 2.1° | 0.0° |
H2 | C6 | N1 | H12 | 0.8° | 0.2° |
H4 | C10 | C11 | H5 | 55.9° | 177.8° |
H4 | C10 | C11 | H6 | 175.6° | 57.8° |
H4 | C10 | C14 | H9 | 55.6° | 57.7° |
H4 | C10 | C14 | H10 | 175.4° | 177.8° |
H5 | C11 | C12 | H15 | 60.5° | 59.2° |
H5 | C11 | C12 | H16 | 59.1° | 179.2° |
H6 | C11 | C12 | H15 | 59.2° | 60.9° |
H6 | C11 | C12 | H16 | 178.8° | 59.1° |
H7 | C13 | C14 | H9 | 60.9° | 59.1° |
H7 | C13 | C14 | H10 | 58.9° | 179.2° |
H8 | C13 | C14 | H9 | 58.7° | 60.9° |
H8 | C13 | C14 | H10 | 178.4° | 59.2° |
H17 | C15 | H19 | C16 | 97.7° | 120.1° |
H17 | C15 | C16 | C17 | 90.0° | 55.0° |
H17 | C15 | C16 | C19 | 90.0° | 152.5° |
H17 | C15 | C16 | H21 | 90.0° | 76.1° |
H19 | C15 | C16 | C17 | 90.0° | 65.0° |
H19 | C15 | C16 | C19 | 90.0° | 32.4° |
H19 | C15 | C16 | H21 | 90.0° | 163.8° |
C15 | C16 | C17 | C19 | 90.0° | 114.5° |
C15 | C16 | C17 | H21 | 90.0° | 130.8° |
C15 | C16 | C17 | C18 | 90.0° | 140.0° |
C15 | C16 | C19 | C18 | 90.0° | 140.0° |
C15 | C16 | C19 | H21 | 90.0° | 130.9° |
C15 | C16 | C19 | H18 | 90.0° | 25.4° |
C15 | C16 | C19 | H14 | 90.0° | 105.5° |
C15 | C16 | C17 | H23 | 90.0° | 105.5° |
C15 | C16 | C17 | H22 | 90.0° | 25.4° |
C16 | C17 | C18 | H23 | 90.0° | 114.5° |
C16 | C17 | C18 | H22 | 90.0° | 114.6° |
C17 | C16 | C19 | C18 | 90.0° | 25.5° |
C17 | C16 | C19 | H21 | 90.0° | 114.6° |
C17 | C16 | C19 | H18 | 90.0° | 89.1° |
C17 | C16 | C19 | H14 | 90.0° | 140.0° |
C16 | C17 | C18 | H24 | 90.0° | 89.1° |
C16 | C17 | C18 | H25 | 90.0° | 140.0° |
C16 | C17 | H23 | H22 | 90.0° | 131.3° |
C17 | C18 | C19 | H24 | 90.0° | 114.6° |
C17 | C18 | C19 | H25 | 90.0° | 114.5° |
C17 | C18 | C19 | H18 | 90.0° | 89.1° |
C17 | C18 | C19 | H14 | 90.0° | 140.0° |
C17 | C18 | H24 | H25 | 90.0° | 131.3° |
C18 | C17 | H23 | H22 | 90.0° | 131.3° |
C18 | C17 | C16 | H21 | 90.0° | 89.2° |
C18 | C19 | C16 | H18 | 90.0° | 114.6° |
C18 | C19 | C16 | H14 | 90.0° | 114.5° |
C18 | C19 | H18 | H14 | 90.0° | 131.3° |
C19 | C18 | H24 | H25 | 90.0° | 131.2° |
C19 | C18 | C17 | H23 | 90.0° | 140.0° |
C19 | C18 | C17 | H22 | 90.0° | 89.1° |
C18 | C19 | C16 | H21 | 90.0° | 89.1° |
C16 | C19 | H18 | H14 | 90.0° | 131.2° |
C16 | C19 | C18 | H24 | 90.0° | 89.1° |
C16 | C19 | C18 | H25 | 90.0° | 140.0° |
C19 | C16 | C17 | H23 | 90.0° | 140.0° |
C19 | C16 | C17 | H22 | 90.0° | 89.1° |
H18 | C19 | C18 | H24 | 90.0° | 156.3° |
H18 | C19 | C18 | H25 | 90.0° | 25.4° |
H18 | C19 | C16 | H21 | 90.0° | 156.3° |
H14 | C19 | C18 | H24 | 90.0° | 25.4° |
H14 | C19 | C18 | H25 | 90.0° | 105.5° |
H14 | C19 | C16 | H21 | 90.0° | 25.4° |
H24 | C18 | C17 | H23 | 90.0° | 25.4° |
H24 | C18 | C17 | H22 | 90.0° | 156.3° |
H25 | C18 | C17 | H23 | 90.0° | 105.5° |
H25 | C18 | C17 | H22 | 90.0° | 25.4° |
H23 | C17 | C16 | H21 | 90.0° | 25.3° |
H22 | C17 | C16 | H21 | 90.0° | 156.2° |