2C5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C38 | sing | 1.43Å | 1.44Å | |
O2 | C1 | sing | 1.43Å | 1.44Å | |
C38 | C40 | sing | 1.51Å | 1.55Å | |
C38 | C12 | sing | 1.51Å | 1.58Å | |
C38 | HC38 | sing | 1.09Å | 1.12Å | |
C40 | C43 | doub | 1.38Å | 1.43Å | Aromatic |
C40 | C47 | sing | 1.38Å | 1.42Å | Aromatic |
C43 | C44 | sing | 1.38Å | 1.43Å | Aromatic |
C43 | HC43 | sing | 1.08Å | 1.10Å | |
C44 | C45 | doub | 1.40Å | 1.41Å | Aromatic |
C44 | HC44 | sing | 1.08Å | 1.10Å | |
C45 | C46 | sing | 1.40Å | 1.40Å | Aromatic |
C45 | C65 | sing | 1.43Å | 1.43Å | |
C46 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
C46 | HC46 | sing | 1.08Å | 1.10Å | |
C47 | HC47 | sing | 1.08Å | 1.10Å | |
C52 | C53 | doub | 1.38Å | 1.41Å | Aromatic |
C52 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
C52 | HC52 | sing | 1.08Å | 1.10Å | |
C53 | CL1 | sing | 1.74Å | 1.72Å | |
C53 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
C65 | N1 | trip | 1.14Å | 1.16Å | |
C7 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
C7 | HC7 | sing | 1.08Å | 1.10Å | |
C2 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
C2 | HC2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | C13 | sing | 1.48Å | 1.50Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.10Å | |
C1 | C11 | sing | 1.51Å | 1.50Å | |
C1 | HC11 | sing | 1.09Å | 1.11Å | |
C1 | HC12 | sing | 1.09Å | 1.12Å | |
N3 | C10 | sing | 1.34Å | 1.46Å | Aromatic |
N3 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
C10 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
C10 | HC10 | sing | 1.08Å | 1.10Å | |
C12 | N4 | sing | 1.37Å | 1.49Å | Aromatic |
N4 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
N4 | C15 | sing | 1.46Å | 1.47Å | |
C5 | HC5 | sing | 1.08Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
C15 | H153 | sing | 1.09Å | 1.11Å | |
N2 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
N2 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
C11 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
C14 | HC14 | sing | 1.08Å | 1.10Å | |
C17 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
C17 | C9 | sing | 1.43Å | 1.44Å | |
C6 | CL2 | sing | 1.74Å | 1.74Å | |
C9 | N5 | trip | 1.14Å | 1.15Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C38 | O2 | C1 | 122.0° | 106.8° |
O2 | C38 | C40 | 109.4° | 109.5° |
O2 | C38 | C12 | 106.7° | 109.4° |
O2 | C38 | HC38 | 114.6° | 109.5° |
O2 | C1 | C11 | 106.0° | 109.5° |
O2 | C1 | HC11 | 113.5° | 109.5° |
O2 | C1 | HC12 | 113.5° | 109.5° |
C40 | C38 | C12 | 117.7° | 109.4° |
C40 | C38 | HC38 | 102.9° | 109.4° |
C38 | C40 | C43 | 121.6° | 119.9° |
C38 | C40 | C47 | 121.2° | 119.8° |
C12 | C38 | HC38 | 105.8° | 109.5° |
C38 | C12 | C10 | 131.0° | 126.6° |
C38 | C12 | N4 | 127.3° | 126.6° |
C43 | C40 | C47 | 117.2° | 120.3° |
C40 | C43 | C44 | 121.1° | 120.1° |
C40 | C43 | HC43 | 119.6° | 119.9° |
C40 | C47 | C46 | 121.8° | 120.2° |
C40 | C47 | HC47 | 119.7° | 120.0° |
C44 | C43 | HC43 | 119.2° | 120.0° |
C43 | C44 | C45 | 119.3° | 119.8° |
C43 | C44 | HC44 | 120.9° | 120.1° |
C45 | C44 | HC44 | 119.8° | 120.1° |
C44 | C45 | C46 | 120.2° | 119.7° |
C44 | C45 | C65 | 121.0° | 120.1° |
C46 | C45 | C65 | 118.8° | 120.1° |
C45 | C46 | C47 | 120.4° | 119.8° |
C45 | C46 | HC46 | 119.7° | 120.1° |
C45 | C65 | N1 | 177.4° | 180.0° |
C47 | C46 | HC46 | 119.9° | 120.1° |
C46 | C47 | HC47 | 118.5° | 119.9° |
C53 | C52 | C2 | 118.5° | 120.2° |
C53 | C52 | HC52 | 120.8° | 119.8° |
C52 | C53 | CL1 | 119.1° | 120.0° |
C52 | C53 | C7 | 121.4° | 120.0° |
C2 | C52 | HC52 | 120.7° | 120.0° |
C52 | C2 | C4 | 120.2° | 120.2° |
C52 | C2 | HC2 | 119.6° | 119.9° |
CL1 | C53 | C7 | 119.4° | 120.0° |
C53 | C7 | C3 | 120.0° | 119.9° |
C53 | C7 | HC7 | 120.0° | 120.0° |
C3 | C7 | HC7 | 119.9° | 120.1° |
C7 | C3 | C4 | 118.5° | 119.7° |
C7 | C3 | C13 | 120.3° | 120.1° |
C4 | C2 | HC2 | 120.2° | 119.9° |
C2 | C4 | C3 | 121.3° | 119.9° |
C2 | C4 | HC4 | 119.7° | 120.1° |
C4 | C3 | C13 | 121.2° | 120.1° |
C3 | C4 | HC4 | 119.0° | 120.0° |
C3 | C13 | C11 | 126.0° | 120.4° |
C3 | C13 | C14 | 116.9° | 120.4° |
C11 | C1 | HC11 | 113.5° | 109.5° |
C11 | C1 | HC12 | 113.5° | 109.5° |
C1 | C11 | N2 | 113.9° | 119.6° |
C1 | C11 | C13 | 124.8° | 119.5° |
HC11 | C1 | HC12 | 97.0° | 109.4° |
C10 | N3 | C5 | 103.8° | 109.3° |
N3 | C10 | C12 | 112.5° | 108.0° |
N3 | C10 | HC10 | 126.8° | 126.0° |
N3 | C5 | N4 | 113.6° | 108.7° |
N3 | C5 | HC5 | 122.7° | 125.6° |
C12 | C10 | HC10 | 120.7° | 126.0° |
C10 | C12 | N4 | 101.7° | 106.8° |
C12 | N4 | C5 | 108.4° | 107.2° |
C12 | N4 | C15 | 127.4° | 126.4° |
C5 | N4 | C15 | 124.2° | 126.4° |
N4 | C5 | HC5 | 123.7° | 125.7° |
N4 | C15 | H151 | 106.0° | 109.5° |
N4 | C15 | H152 | 127.4° | 109.5° |
N4 | C15 | H153 | 105.9° | 109.5° |
H151 | C15 | H152 | 105.9° | 109.5° |
H151 | C15 | H153 | 103.4° | 109.4° |
H152 | C15 | H153 | 106.0° | 109.5° |
C11 | N2 | C6 | 121.8° | 122.0° |
N2 | C11 | C13 | 121.3° | 120.9° |
N2 | C6 | C17 | 120.6° | 120.8° |
N2 | C6 | CL2 | 118.0° | 119.6° |
C11 | C13 | C14 | 117.0° | 119.1° |
C13 | C14 | C17 | 121.3° | 118.2° |
C13 | C14 | HC14 | 119.2° | 120.9° |
C17 | C14 | HC14 | 119.5° | 120.9° |
C14 | C17 | C6 | 117.9° | 119.0° |
C14 | C17 | C9 | 119.9° | 120.5° |
C6 | C17 | C9 | 122.2° | 120.5° |
C17 | C6 | CL2 | 121.3° | 119.6° |
C17 | C9 | N5 | 177.4° | 180.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C38 | C40 | C12 | 121.9° | 120.0° |
O2 | C38 | C40 | HC38 | 122.3° | 120.1° |
O2 | C38 | C12 | HC38 | 122.5° | 120.1° |
O2 | C38 | C40 | C43 | 108.8° | 145.0° |
O2 | C38 | C40 | C47 | 70.3° | 35.2° |
C38 | O2 | C1 | C11 | 159.0° | 180.0° |
C38 | O2 | C1 | HC11 | 33.8° | 60.0° |
C38 | O2 | C1 | HC12 | 75.7° | 59.9° |
O2 | C38 | C12 | C10 | 124.3° | 155.0° |
O2 | C38 | C12 | N4 | 56.1° | 24.5° |
C1 | O2 | C38 | C40 | 53.3° | 150.0° |
C1 | O2 | C38 | C12 | 178.4° | 90.0° |
C1 | O2 | C38 | HC38 | 61.6° | 30.0° |
O2 | C1 | C11 | HC11 | 125.2° | 120.0° |
O2 | C1 | C11 | HC12 | 125.3° | 120.1° |
O2 | C1 | HC11 | HC12 | 119.4° | 119.9° |
O2 | C1 | C11 | N2 | 70.4° | 84.5° |
O2 | C1 | C11 | C13 | 109.7° | 95.7° |
C40 | C38 | C12 | HC38 | 114.2° | 119.9° |
C38 | C40 | C43 | C47 | 179.0° | 179.8° |
C38 | C40 | C43 | C44 | 178.9° | 179.9° |
C38 | C40 | C43 | HC43 | 1.1° | 0.0° |
C38 | C40 | C47 | C46 | 179.1° | 179.8° |
C38 | C40 | C47 | HC47 | 0.9° | 0.1° |
C40 | C38 | C12 | C10 | 1.0° | 84.9° |
C40 | C38 | C12 | N4 | 179.4° | 95.5° |
C12 | C38 | C40 | C43 | 129.3° | 95.0° |
C12 | C38 | C40 | C47 | 51.7° | 84.8° |
C38 | C12 | C10 | N3 | 179.9° | 180.0° |
C38 | C12 | C10 | N4 | 179.7° | 179.6° |
C38 | C12 | C10 | HC10 | 0.1° | 0.2° |
C38 | C12 | N4 | C5 | 179.3° | 180.0° |
C38 | C12 | N4 | C15 | 0.3° | 0.2° |
HC38 | C38 | C40 | C43 | 13.5° | 24.9° |
HC38 | C38 | C40 | C47 | 167.5° | 155.3° |
HC38 | C38 | C12 | C10 | 113.2° | 35.0° |
HC38 | C38 | C12 | N4 | 66.4° | 144.5° |
C40 | C43 | C44 | HC43 | 180.0° | 180.0° |
C40 | C43 | C44 | C45 | 0.1° | 0.0° |
C40 | C43 | C44 | HC44 | 179.9° | 180.0° |
C43 | C40 | C47 | C46 | 0.0° | 0.5° |
C43 | C40 | C47 | HC47 | 180.0° | 179.9° |
C47 | C40 | C43 | C44 | 0.2° | 0.3° |
C47 | C40 | C43 | HC43 | 179.8° | 179.7° |
C40 | C47 | C46 | C45 | 0.3° | 0.4° |
C40 | C47 | C46 | HC47 | 180.0° | 179.6° |
C40 | C47 | C46 | HC46 | 179.7° | 179.8° |
C43 | C44 | C45 | HC44 | 180.0° | 180.0° |
C43 | C44 | C45 | C46 | 0.2° | 0.0° |
C43 | C44 | C45 | C65 | 179.2° | 180.0° |
HC43 | C43 | C44 | C45 | 179.9° | 180.0° |
HC43 | C43 | C44 | HC44 | 0.1° | 0.0° |
C44 | C45 | C46 | C65 | 179.4° | 180.0° |
C44 | C45 | C46 | C47 | 0.4° | 0.2° |
C44 | C45 | C46 | HC46 | 179.6° | 180.0° |
C44 | C45 | C65 | N1 | 105.2° | 62.8° |
HC44 | C44 | C45 | C46 | 179.8° | 180.0° |
HC44 | C44 | C45 | C65 | 0.9° | 0.0° |
C45 | C46 | C47 | HC46 | 180.0° | 179.8° |
C45 | C46 | C47 | HC47 | 179.7° | 180.0° |
C46 | C45 | C65 | N1 | 74.1° | 117.3° |
C65 | C45 | C46 | C47 | 179.0° | 179.8° |
C65 | C45 | C46 | HC46 | 1.0° | 0.0° |
HC46 | C46 | C47 | HC47 | 0.3° | 0.2° |
C53 | C52 | C2 | HC52 | 180.0° | 180.0° |
C52 | C53 | CL1 | C7 | 179.7° | 179.7° |
C52 | C53 | C7 | C3 | 0.3° | 0.5° |
C52 | C53 | C7 | HC7 | 179.7° | 180.0° |
C53 | C52 | C2 | C4 | 0.1° | 0.0° |
C53 | C52 | C2 | HC2 | 179.9° | 180.0° |
C2 | C52 | C53 | CL1 | 179.9° | 180.0° |
C2 | C52 | C53 | C7 | 0.2° | 0.3° |
C52 | C2 | C4 | HC2 | 180.0° | 180.0° |
C52 | C2 | C4 | C3 | 0.1° | 0.0° |
C52 | C2 | C4 | HC4 | 180.0° | 180.0° |
HC52 | C52 | C53 | CL1 | 0.1° | 0.0° |
HC52 | C52 | C53 | C7 | 179.8° | 179.7° |
HC52 | C52 | C2 | C4 | 179.9° | 180.0° |
HC52 | C52 | C2 | HC2 | 0.1° | 0.0° |
CL1 | C53 | C7 | C3 | 180.0° | 179.8° |
CL1 | C53 | C7 | HC7 | 0.0° | 0.2° |
C53 | C7 | C3 | HC7 | 180.0° | 179.5° |
C53 | C7 | C3 | C4 | 0.3° | 0.5° |
C53 | C7 | C3 | C13 | 179.3° | 179.8° |
C7 | C3 | C4 | C2 | 0.2° | 0.2° |
C7 | C3 | C4 | C13 | 179.5° | 179.8° |
C7 | C3 | C4 | HC4 | 179.9° | 179.8° |
C7 | C3 | C13 | C11 | 105.2° | 124.4° |
C7 | C3 | C13 | C14 | 76.1° | 56.0° |
HC7 | C7 | C3 | C4 | 179.7° | 180.0° |
HC7 | C7 | C3 | C13 | 0.7° | 0.3° |
C2 | C4 | C3 | HC4 | 180.0° | 180.0° |
C2 | C4 | C3 | C13 | 179.4° | 179.9° |
HC2 | C2 | C4 | C3 | 179.9° | 180.0° |
HC2 | C2 | C4 | HC4 | 0.0° | 0.0° |
C4 | C3 | C13 | C11 | 75.2° | 55.9° |
C4 | C3 | C13 | C14 | 103.4° | 123.7° |
C13 | C3 | C4 | HC4 | 0.6° | 0.0° |
C3 | C13 | C11 | C1 | 1.2° | 0.2° |
C3 | C13 | C11 | N2 | 178.7° | 180.0° |
C3 | C13 | C11 | C14 | 178.7° | 179.6° |
C3 | C13 | C14 | C17 | 179.7° | 180.0° |
C3 | C13 | C14 | HC14 | 0.4° | 0.2° |
C11 | C1 | HC11 | HC12 | 119.4° | 120.0° |
C1 | C11 | N2 | C13 | 179.9° | 179.8° |
C1 | C11 | N2 | C6 | 179.8° | 180.0° |
C1 | C11 | C13 | C14 | 179.9° | 179.8° |
HC11 | C1 | C11 | N2 | 164.4° | 35.6° |
HC11 | C1 | C11 | C13 | 15.5° | 144.2° |
HC12 | C1 | C11 | N2 | 54.9° | 155.5° |
HC12 | C1 | C11 | C13 | 125.0° | 24.3° |
N3 | C10 | C12 | HC10 | 180.0° | 179.9° |
N3 | C10 | C12 | N4 | 0.2° | 0.4° |
C10 | N3 | C5 | N4 | 1.0° | 0.1° |
C10 | N3 | C5 | HC5 | 179.1° | 180.0° |
C5 | N3 | C10 | C12 | 0.7° | 0.2° |
C5 | N3 | C10 | HC10 | 179.3° | 179.9° |
N3 | C5 | N4 | C12 | 0.9° | 0.3° |
N3 | C5 | N4 | HC5 | 180.0° | 179.9° |
N3 | C5 | N4 | C15 | 179.9° | 180.0° |
C10 | C12 | N4 | C5 | 0.4° | 0.4° |
C10 | C12 | N4 | C15 | 179.4° | 179.9° |
HC10 | C10 | C12 | N4 | 179.8° | 179.8° |
C12 | N4 | C5 | C15 | 179.0° | 179.7° |
C12 | N4 | C5 | HC5 | 179.2° | 179.8° |
C12 | N4 | C15 | H151 | 54.7° | 90.3° |
C12 | N4 | C15 | H152 | 180.0° | 29.7° |
C12 | N4 | C15 | H153 | 54.7° | 149.8° |
C5 | N4 | C15 | H151 | 126.4° | 90.0° |
C5 | N4 | C15 | H152 | 1.1° | 150.0° |
C5 | N4 | C15 | H153 | 124.2° | 29.9° |
C15 | N4 | C5 | HC5 | 0.1° | 0.1° |
N4 | C15 | H151 | H152 | 137.6° | 120.1° |
N4 | C15 | H151 | H153 | 111.2° | 120.0° |
N4 | C15 | H152 | H153 | 125.3° | 120.1° |
H151 | C15 | H152 | H153 | 109.4° | 119.9° |
N2 | C11 | C13 | C14 | 0.0° | 0.4° |
C11 | N2 | C6 | C17 | 0.4° | 0.1° |
C11 | N2 | C6 | CL2 | 179.8° | 180.0° |
C6 | N2 | C11 | C13 | 0.2° | 0.2° |
N2 | C6 | C17 | C14 | 1.2° | 0.1° |
N2 | C6 | C17 | CL2 | 179.8° | 179.9° |
N2 | C6 | C17 | C9 | 179.8° | 180.0° |
C11 | C13 | C14 | C17 | 0.9° | 0.4° |
C11 | C13 | C14 | HC14 | 179.2° | 179.8° |
C13 | C14 | C17 | HC14 | 180.0° | 179.8° |
C13 | C14 | C17 | C6 | 1.4° | 0.2° |
C13 | C14 | C17 | C9 | 179.6° | 179.8° |
C14 | C17 | C6 | C9 | 179.0° | 179.9° |
C14 | C17 | C6 | CL2 | 179.0° | 180.0° |
C14 | C17 | C9 | N5 | 138.4° | 75.4° |
HC14 | C14 | C17 | C6 | 178.6° | 180.0° |
HC14 | C14 | C17 | C9 | 0.4° | 0.1° |
C6 | C17 | C9 | N5 | 42.7° | 104.6° |
C9 | C17 | C6 | CL2 | 0.1° | 0.0° |