4K6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | C8 | sing | 1.51Å | 1.49Å | |
C10 | N2 | sing | 1.46Å | 1.46Å | |
N2 | C11 | sing | 1.35Å | 1.34Å | |
O | C11 | doub | 1.22Å | 1.23Å | |
C11 | C12 | sing | 1.48Å | 1.50Å | |
C8 | N | doub | 1.30Å | 1.32Å | Aromatic |
C8 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
N | C4 | sing | 1.36Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | N3 | sing | 1.40Å | 1.43Å | |
C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
C18 | N4 | doub | 1.30Å | 1.30Å | Aromatic |
C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
N3 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
N4 | N5 | sing | 1.29Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C19 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
C1 | C | sing | 1.51Å | 1.51Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
N1 | H | sing | 0.97Å | 1.00Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H2 | 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) |
C10 | C9 | C8 | 112.1° | 109.5° |
C9 | C10 | N2 | 112.3° | 109.5° |
C9 | C10 | H11 | 108.8° | 109.4° |
C9 | C10 | H12 | 108.7° | 109.5° |
C10 | C9 | H9 | 108.8° | 109.4° |
C10 | C9 | H10 | 108.8° | 109.5° |
C9 | C8 | N | 124.4° | 124.9° |
C9 | C8 | N1 | 122.6° | 125.0° |
C8 | C9 | H9 | 108.8° | 109.4° |
C8 | C9 | H10 | 108.8° | 109.5° |
C10 | N2 | C11 | 121.2° | 120.0° |
C10 | N2 | H13 | 119.4° | 120.0° |
N2 | C10 | H11 | 108.8° | 109.5° |
N2 | C10 | H12 | 108.8° | 109.5° |
N2 | C11 | O | 121.6° | 120.0° |
N2 | C11 | C12 | 117.7° | 120.0° |
C11 | N2 | H13 | 119.4° | 120.0° |
O | C11 | C12 | 120.7° | 120.0° |
C11 | C12 | C17 | 116.8° | 120.1° |
C11 | C12 | C13 | 124.1° | 120.0° |
N | C8 | N1 | 112.9° | 110.1° |
C8 | N | C4 | 105.2° | 109.6° |
C8 | N1 | C3 | 107.1° | 107.4° |
C8 | N1 | H | 126.4° | 126.3° |
C12 | C17 | C16 | 120.8° | 119.9° |
C17 | C12 | C13 | 118.6° | 119.9° |
C12 | C17 | H17 | 119.6° | 120.0° |
C17 | C16 | C15 | 120.2° | 120.1° |
C16 | C17 | H17 | 119.6° | 120.1° |
C17 | C16 | H16 | 119.9° | 120.0° |
N | C4 | C3 | 109.7° | 107.0° |
N | C4 | C5 | 130.7° | 133.6° |
C12 | C13 | C14 | 120.6° | 119.9° |
C12 | C13 | H14 | 119.7° | 120.1° |
N1 | C3 | C4 | 105.2° | 106.0° |
N1 | C3 | C2 | 133.1° | 134.1° |
C3 | N1 | H | 126.4° | 126.4° |
C16 | C15 | C14 | 119.7° | 120.2° |
C16 | C15 | N3 | 120.0° | 119.9° |
C15 | C16 | H16 | 119.9° | 119.9° |
C13 | C14 | C15 | 120.0° | 120.1° |
C13 | C14 | H15 | 120.0° | 120.0° |
C14 | C13 | H14 | 119.7° | 120.0° |
C3 | C4 | C5 | 119.6° | 119.5° |
C4 | C3 | C2 | 121.7° | 119.9° |
C4 | C5 | C6 | 119.8° | 119.8° |
C4 | C5 | H5 | 120.1° | 120.1° |
C14 | C15 | N3 | 120.3° | 119.9° |
C15 | C14 | H15 | 120.0° | 119.9° |
C15 | N3 | C18 | 127.8° | 127.1° |
C15 | N3 | C19 | 127.9° | 127.1° |
C3 | C2 | C1 | 119.1° | 119.7° |
C3 | C2 | H4 | 120.4° | 120.1° |
N3 | C18 | N4 | 111.0° | 107.2° |
C18 | N3 | C19 | 104.3° | 105.8° |
N3 | C18 | H18 | 124.5° | 126.4° |
C18 | N4 | N5 | 106.8° | 109.9° |
N4 | C18 | H18 | 124.5° | 126.4° |
C5 | C6 | C1 | 120.1° | 120.7° |
C5 | C6 | C7 | 118.8° | 119.6° |
C6 | C5 | H5 | 120.1° | 120.1° |
N3 | C19 | N5 | 111.0° | 107.2° |
N3 | C19 | H19 | 124.5° | 126.5° |
C2 | C1 | C6 | 119.6° | 120.4° |
C2 | C1 | C | 119.6° | 119.7° |
C1 | C2 | H4 | 120.5° | 120.2° |
N4 | N5 | C19 | 106.9° | 109.9° |
C1 | C6 | C7 | 121.1° | 119.6° |
C6 | C1 | C | 120.7° | 119.8° |
C6 | C7 | H7 | 109.5° | 109.5° |
C6 | C7 | H8 | 109.5° | 109.5° |
C6 | C7 | H6 | 109.5° | 109.4° |
N5 | C19 | H19 | 124.5° | 126.4° |
C1 | C | H1 | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.4° | 109.5° |
H9 | C9 | H10 | 109.5° | 109.5° |
H7 | C7 | H8 | 109.5° | 109.5° |
H7 | C7 | H6 | 109.5° | 109.5° |
H8 | C7 | H6 | 109.5° | 109.5° |
H1 | C | H2 | 109.5° | 109.5° |
H1 | C | H3 | 109.4° | 109.4° |
H2 | C | H3 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C9 | C8 | H9 | 120.4° | 119.9° |
C10 | C9 | C8 | H10 | 120.4° | 120.0° |
C9 | C10 | N2 | H11 | 120.5° | 119.9° |
C9 | C10 | N2 | H12 | 120.4° | 120.0° |
C9 | C10 | N2 | C11 | 172.2° | 180.0° |
C10 | C9 | C8 | N | 123.0° | 55.1° |
C10 | C9 | C8 | N1 | 61.2° | 125.2° |
C9 | C10 | N2 | H13 | 7.8° | 0.0° |
C9 | C10 | H11 | H12 | 118.7° | 120.0° |
C10 | C9 | H9 | H10 | 118.8° | 120.0° |
C8 | C9 | C10 | N2 | 63.7° | 180.0° |
C9 | C8 | N | N1 | 176.1° | 179.7° |
C9 | C8 | N | C4 | 174.9° | 179.8° |
C9 | C8 | N1 | C3 | 175.1° | 180.0° |
C8 | C9 | C10 | H11 | 56.8° | 60.0° |
C8 | C9 | C10 | H12 | 175.9° | 60.0° |
C8 | C9 | H9 | H10 | 118.8° | 120.0° |
C9 | C8 | N1 | H | 4.8° | 0.0° |
C10 | N2 | C11 | H13 | 180.0° | 180.0° |
C10 | N2 | C11 | O | 3.1° | 0.0° |
C10 | N2 | C11 | C12 | 177.3° | 179.7° |
N2 | C10 | H11 | H12 | 118.7° | 120.0° |
N2 | C10 | C9 | H9 | 56.7° | 60.0° |
N2 | C10 | C9 | H10 | 175.9° | 60.0° |
N2 | C11 | O | C12 | 179.6° | 179.7° |
N2 | C11 | C12 | C17 | 151.5° | 0.5° |
N2 | C11 | C12 | C13 | 36.4° | 179.8° |
C11 | N2 | C10 | H11 | 51.7° | 60.0° |
C11 | N2 | C10 | H12 | 67.4° | 60.0° |
O | C11 | C12 | C17 | 28.1° | 179.7° |
O | C11 | C12 | C13 | 144.0° | 0.0° |
O | C11 | N2 | H13 | 177.0° | 180.0° |
C11 | C12 | C17 | C13 | 172.6° | 179.7° |
C11 | C12 | C17 | C16 | 169.7° | 180.0° |
C11 | C12 | C13 | C14 | 169.2° | 179.7° |
C11 | C12 | C17 | H17 | 10.3° | 0.0° |
C11 | C12 | C13 | H14 | 10.8° | 0.1° |
C12 | C11 | N2 | H13 | 2.7° | 0.3° |
N | C8 | N1 | C3 | 1.1° | 0.3° |
C8 | N | C4 | C3 | 0.9° | 0.4° |
C8 | N | C4 | C5 | 178.7° | 180.0° |
N | C8 | C9 | H9 | 2.6° | 175.0° |
N | C8 | C9 | H10 | 116.6° | 65.0° |
N | C8 | N1 | H | 178.9° | 179.7° |
N1 | C8 | N | C4 | 1.3° | 0.4° |
C8 | N1 | C3 | H | 180.0° | 180.0° |
C8 | N1 | C3 | C4 | 0.4° | 0.0° |
C8 | N1 | C3 | C2 | 176.2° | 180.0° |
N1 | C8 | C9 | H9 | 178.4° | 5.3° |
N1 | C8 | C9 | H10 | 59.2° | 114.7° |
C12 | C17 | C16 | H17 | 180.0° | 180.0° |
C12 | C17 | C16 | C15 | 0.6° | 0.0° |
C17 | C12 | C13 | C14 | 2.8° | 0.6° |
C12 | C17 | C16 | H16 | 179.4° | 180.0° |
C17 | C12 | C13 | H14 | 177.2° | 179.8° |
C16 | C17 | C12 | C13 | 2.9° | 0.3° |
C17 | C16 | C15 | H16 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 1.7° | 0.0° |
C17 | C16 | C15 | N3 | 176.6° | 179.9° |
N | C4 | C3 | N1 | 0.3° | 0.2° |
N | C4 | C3 | C5 | 178.1° | 179.7° |
N | C4 | C3 | C2 | 176.1° | 179.7° |
N | C4 | C5 | C6 | 176.0° | 180.0° |
N | C4 | C5 | H5 | 4.0° | 0.1° |
C12 | C13 | C14 | H14 | 180.0° | 179.6° |
C12 | C13 | C14 | C15 | 0.5° | 0.6° |
C13 | C12 | C17 | H17 | 177.2° | 179.7° |
C12 | C13 | C14 | H15 | 179.5° | 179.7° |
N1 | C3 | C4 | C2 | 176.4° | 180.0° |
N1 | C3 | C4 | C5 | 178.4° | 179.9° |
N1 | C3 | C2 | C1 | 174.6° | 180.0° |
N1 | C3 | C2 | H4 | 5.4° | 0.0° |
C16 | C15 | C14 | C13 | 1.8° | 0.3° |
C16 | C15 | C14 | N3 | 178.4° | 179.9° |
C16 | C15 | N3 | C18 | 40.3° | 0.4° |
C16 | C15 | N3 | C19 | 135.7° | 179.9° |
C15 | C16 | C17 | H17 | 179.4° | 180.0° |
C16 | C15 | C14 | H15 | 178.2° | 180.0° |
C13 | C14 | C15 | H15 | 180.0° | 179.7° |
C13 | C14 | C15 | N3 | 176.6° | 179.6° |
C3 | C4 | C5 | C6 | 1.6° | 0.4° |
C4 | C3 | C2 | C1 | 0.6° | 0.0° |
C4 | C3 | N1 | H | 179.6° | 180.0° |
C4 | C3 | C2 | H4 | 179.4° | 180.0° |
C3 | C4 | C5 | H5 | 178.3° | 179.5° |
C5 | C4 | C3 | C2 | 2.0° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C1 | 1.3° | 0.7° |
C4 | C5 | C6 | C7 | 178.2° | 180.0° |
C14 | C15 | N3 | C18 | 141.3° | 179.7° |
C14 | C15 | N3 | C19 | 42.7° | 0.1° |
C14 | C15 | C16 | H16 | 178.3° | 180.0° |
C15 | C14 | C13 | H14 | 179.5° | 179.8° |
C15 | N3 | C18 | C19 | 176.8° | 179.6° |
C15 | N3 | C18 | N4 | 176.7° | 180.0° |
C15 | N3 | C19 | N5 | 176.8° | 179.9° |
N3 | C15 | C16 | H16 | 3.3° | 0.1° |
C15 | N3 | C19 | H19 | 3.2° | 0.2° |
C15 | N3 | C18 | H18 | 3.3° | 0.1° |
N3 | C15 | C14 | H15 | 3.4° | 0.1° |
C3 | C2 | C1 | H4 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 3.6° | 0.2° |
C3 | C2 | C1 | C | 172.7° | 180.0° |
C2 | C3 | N1 | H | 3.8° | 0.0° |
N3 | C18 | N4 | H18 | 180.0° | 179.9° |
N3 | C18 | N4 | N5 | 0.2° | 0.4° |
C18 | N3 | C19 | N5 | 0.0° | 0.3° |
C18 | N3 | C19 | H19 | 179.9° | 179.8° |
N4 | C18 | N3 | C19 | 0.1° | 0.4° |
C18 | N4 | N5 | C19 | 0.2° | 0.3° |
C5 | C6 | C1 | C2 | 4.0° | 0.6° |
C5 | C6 | C1 | C7 | 179.5° | 179.3° |
C5 | C6 | C1 | C | 172.3° | 179.7° |
C5 | C6 | C7 | H7 | 89.8° | 90.0° |
C5 | C6 | C7 | H8 | 150.3° | 150.0° |
C5 | C6 | C7 | H6 | 30.2° | 30.0° |
N3 | C19 | N5 | N4 | 0.2° | 0.0° |
N3 | C19 | N5 | H19 | 180.0° | 180.0° |
C19 | N3 | C18 | H18 | 179.9° | 179.7° |
C2 | C1 | C6 | C | 176.2° | 179.7° |
C2 | C1 | C6 | C7 | 175.5° | 179.9° |
C2 | C1 | C | H1 | 88.1° | 90.0° |
C2 | C1 | C | H2 | 151.8° | 150.0° |
C2 | C1 | C | H3 | 31.9° | 30.0° |
N4 | N5 | C19 | H19 | 179.8° | 180.0° |
N5 | N4 | C18 | H18 | 179.8° | 179.7° |
C6 | C1 | C2 | H4 | 176.4° | 179.7° |
C1 | C6 | C5 | H5 | 178.7° | 179.2° |
C1 | C6 | C7 | H7 | 89.7° | 90.7° |
C1 | C6 | C7 | H8 | 30.2° | 29.3° |
C1 | C6 | C7 | H6 | 150.3° | 149.3° |
C6 | C1 | C | H1 | 88.1° | 90.3° |
C6 | C1 | C | H2 | 31.9° | 29.7° |
C6 | C1 | C | H3 | 151.9° | 149.7° |
C7 | C6 | C1 | C | 8.2° | 0.3° |
C7 | C6 | C5 | H5 | 1.8° | 0.1° |
C6 | C7 | H7 | H8 | 120.0° | 120.0° |
C6 | C7 | H7 | H6 | 120.0° | 120.0° |
C6 | C7 | H8 | H6 | 120.0° | 120.0° |
C | C1 | C2 | H4 | 7.3° | 0.0° |
C1 | C | H1 | H2 | 120.0° | 120.0° |
C1 | C | H1 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
H17 | C17 | C16 | H16 | 0.6° | 0.0° |
H15 | C14 | C13 | H14 | 0.5° | 0.1° |
H13 | N2 | C10 | H11 | 128.3° | 120.0° |
H13 | N2 | C10 | H12 | 112.6° | 120.0° |
H11 | C10 | C9 | H9 | 177.2° | 180.0° |
H11 | C10 | C9 | H10 | 63.6° | 60.0° |
H12 | C10 | C9 | H9 | 63.7° | 60.0° |
H12 | C10 | C9 | H10 | 55.5° | 180.0° |
H7 | C7 | H8 | H6 | 120.0° | 120.0° |
H1 | C | H2 | H3 | 119.9° | 120.0° |