5EK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C21 | doub | 1.34Å | 1.33Å | Aromatic |
C20 | C17 | sing | 1.47Å | 1.50Å | Aromatic |
C21 | N22 | sing | 1.37Å | 1.32Å | Aromatic |
C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
CL6 | C31 | sing | 1.74Å | 1.72Å | |
N22 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
N22 | C23 | sing | 1.40Å | 1.37Å | |
C19 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
C31 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | N13 | sing | 1.40Å | 1.42Å | |
C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
N13 | C11 | sing | 1.35Å | 1.36Å | |
C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
C11 | O12 | doub | 1.22Å | 1.23Å | |
C11 | N10 | sing | 1.35Å | 1.35Å | |
CL3 | C29 | sing | 1.74Å | 1.75Å | |
N10 | N9 | sing | 1.40Å | 1.45Å | |
C3 | N4 | sing | 1.47Å | 1.45Å | |
C3 | C2 | sing | 1.51Å | 1.50Å | |
C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | C24 | sing | 1.40Å | 1.43Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
N9 | C2 | sing | 1.35Å | 1.33Å | |
N4 | N5 | sing | 1.41Å | 1.36Å | Aromatic |
N4 | C8 | sing | 1.36Å | 1.32Å | Aromatic |
N5 | N6 | doub | 1.29Å | 1.35Å | Aromatic |
C2 | O1 | doub | 1.21Å | 1.23Å | |
C8 | C24 | sing | 1.48Å | 1.52Å | |
C8 | N7 | doub | 1.32Å | 1.28Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
N6 | N7 | sing | 1.28Å | 1.43Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C18 | H4 | sing | 1.08Å | 1.08Å | |
C19 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C25 | H8 | sing | 1.08Å | 1.08Å | |
C26 | H9 | sing | 1.08Å | 1.08Å | |
C27 | H10 | sing | 1.08Å | 1.08Å | |
C28 | H11 | sing | 1.08Å | 1.08Å | |
N9 | H12 | sing | 0.97Å | 1.00Å | |
N10 | H13 | sing | 0.97Å | 1.00Å | |
N13 | H14 | sing | 0.97Å | 1.00Å | |
C32 | H15 | sing | 1.08Å | 1.08Å | |
C33 | H16 | sing | 1.08Å | 1.08Å | |
C34 | H17 | sing | 1.08Å | 1.08Å | |
C35 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C20 | C17 | 106.2° | 107.0° |
C20 | C21 | N22 | 110.7° | 110.0° |
C21 | C20 | H6 | 126.9° | 126.5° |
C20 | C21 | H7 | 124.7° | 125.0° |
C20 | C17 | C18 | 133.1° | 133.8° |
C20 | C17 | C16 | 103.9° | 106.1° |
C17 | C20 | H6 | 126.9° | 126.5° |
C21 | N22 | C16 | 110.9° | 109.8° |
C21 | N22 | C23 | 121.8° | 125.1° |
N22 | C21 | H7 | 124.7° | 125.0° |
C17 | C18 | C19 | 116.0° | 119.8° |
C18 | C17 | C16 | 123.0° | 120.0° |
C17 | C18 | H4 | 122.0° | 120.1° |
C18 | C19 | C14 | 122.4° | 120.5° |
C19 | C18 | H4 | 122.0° | 120.0° |
C18 | C19 | H5 | 118.8° | 119.8° |
C17 | C16 | N22 | 108.3° | 107.1° |
C17 | C16 | C15 | 121.1° | 119.5° |
CL6 | C31 | C23 | 122.5° | 120.1° |
CL6 | C31 | C32 | 113.8° | 120.1° |
C16 | N22 | C23 | 126.9° | 125.1° |
N22 | C16 | C15 | 130.6° | 133.4° |
N22 | C23 | C31 | 126.5° | 120.1° |
N22 | C23 | C35 | 115.1° | 120.1° |
C19 | C14 | C15 | 121.0° | 120.5° |
C19 | C14 | N13 | 115.0° | 119.7° |
C14 | C19 | H5 | 118.8° | 119.7° |
C16 | C15 | C14 | 116.5° | 119.7° |
C16 | C15 | H3 | 121.7° | 120.2° |
C23 | C31 | C32 | 123.7° | 119.9° |
C31 | C23 | C35 | 118.3° | 119.8° |
C31 | C32 | C33 | 116.5° | 120.1° |
C31 | C32 | H15 | 121.7° | 119.9° |
C23 | C35 | C34 | 118.4° | 120.0° |
C23 | C35 | H18 | 120.8° | 120.0° |
C15 | C14 | N13 | 124.0° | 119.8° |
C14 | C15 | H3 | 121.7° | 120.1° |
C14 | N13 | C11 | 126.4° | 120.0° |
C14 | N13 | H14 | 116.8° | 119.9° |
C32 | C33 | C34 | 121.5° | 120.2° |
C33 | C32 | H15 | 121.7° | 120.0° |
C32 | C33 | H16 | 119.3° | 120.0° |
C35 | C34 | C33 | 121.5° | 120.1° |
C35 | C34 | H17 | 119.3° | 120.0° |
C34 | C35 | H18 | 120.8° | 120.0° |
N13 | C11 | O12 | 122.4° | 120.0° |
N13 | C11 | N10 | 120.0° | 120.0° |
C11 | N13 | H14 | 116.9° | 120.0° |
C34 | C33 | H16 | 119.2° | 119.9° |
C33 | C34 | H17 | 119.3° | 120.0° |
O12 | C11 | N10 | 117.6° | 120.0° |
C11 | N10 | N9 | 122.8° | 120.0° |
C11 | N10 | H13 | 118.6° | 120.0° |
CL3 | C29 | C28 | 115.6° | 120.1° |
CL3 | C29 | C24 | 123.2° | 120.1° |
N10 | N9 | C2 | 123.7° | 120.0° |
N10 | N9 | H12 | 118.2° | 120.0° |
N9 | N10 | H13 | 118.6° | 120.0° |
N4 | C3 | C2 | 110.7° | 109.4° |
C3 | N4 | N5 | 123.4° | 127.4° |
C3 | N4 | C8 | 129.1° | 127.4° |
N4 | C3 | H1 | 109.2° | 109.4° |
N4 | C3 | H2 | 109.2° | 109.4° |
C3 | C2 | N9 | 118.7° | 120.0° |
C3 | C2 | O1 | 122.3° | 120.0° |
C2 | C3 | H1 | 109.2° | 109.5° |
C2 | C3 | H2 | 109.2° | 109.5° |
C28 | C29 | C24 | 121.2° | 119.8° |
C29 | C28 | C27 | 119.6° | 120.2° |
C29 | C28 | H11 | 120.2° | 119.9° |
C29 | C24 | C8 | 126.4° | 120.1° |
C29 | C24 | C25 | 117.8° | 119.7° |
C28 | C27 | C26 | 120.1° | 120.3° |
C28 | C27 | H10 | 120.0° | 119.9° |
C27 | C28 | H11 | 120.2° | 120.0° |
N9 | C2 | O1 | 119.0° | 120.0° |
C2 | N9 | H12 | 118.1° | 120.0° |
N5 | N4 | C8 | 107.2° | 105.2° |
N4 | N5 | N6 | 106.7° | 106.8° |
N4 | C8 | C24 | 125.8° | 126.5° |
N4 | C8 | N7 | 114.0° | 107.0° |
N5 | N6 | N7 | 107.9° | 110.4° |
C24 | C8 | N7 | 119.5° | 126.5° |
C8 | C24 | C25 | 115.7° | 120.2° |
C8 | N7 | N6 | 104.0° | 110.5° |
C24 | C25 | C26 | 121.1° | 119.9° |
C24 | C25 | H8 | 119.5° | 120.1° |
C27 | C26 | C25 | 120.1° | 120.2° |
C27 | C26 | H9 | 120.0° | 119.9° |
C26 | C27 | H10 | 119.9° | 119.8° |
C26 | C25 | H8 | 119.4° | 120.0° |
C25 | C26 | H9 | 119.9° | 119.9° |
H1 | C3 | H2 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C20 | C17 | H6 | 180.0° | 179.9° |
C20 | C21 | N22 | H7 | 180.0° | 180.0° |
C21 | C20 | C17 | C18 | 178.6° | 180.0° |
C21 | C20 | C17 | C16 | 0.2° | 0.0° |
C20 | C21 | N22 | C16 | 1.7° | 0.0° |
C20 | C21 | N22 | C23 | 175.8° | 180.0° |
C17 | C20 | C21 | N22 | 1.1° | 0.0° |
C20 | C17 | C18 | C16 | 178.1° | 180.0° |
C20 | C17 | C18 | C19 | 179.5° | 179.8° |
C20 | C17 | C16 | N22 | 0.7° | 0.0° |
C20 | C17 | C16 | C15 | 179.3° | 180.0° |
C20 | C17 | C18 | H4 | 0.5° | 0.0° |
C17 | C20 | C21 | H7 | 178.8° | 180.0° |
C21 | N22 | C16 | C17 | 1.5° | 0.0° |
C21 | N22 | C16 | C23 | 173.7° | 180.0° |
C21 | N22 | C16 | C15 | 179.9° | 180.0° |
C21 | N22 | C23 | C31 | 120.1° | 114.7° |
C21 | N22 | C23 | C35 | 62.7° | 65.0° |
N22 | C21 | C20 | H6 | 178.8° | 179.9° |
C17 | C18 | C19 | H4 | 180.0° | 179.8° |
C18 | C17 | C16 | N22 | 177.9° | 180.0° |
C17 | C18 | C19 | C14 | 1.9° | 0.5° |
C18 | C17 | C16 | C15 | 0.7° | 0.0° |
C17 | C18 | C19 | H5 | 178.1° | 180.0° |
C18 | C17 | C20 | H6 | 1.3° | 0.1° |
C19 | C18 | C17 | C16 | 1.3° | 0.2° |
C18 | C19 | C14 | H5 | 180.0° | 179.5° |
C18 | C19 | C14 | C15 | 2.0° | 0.6° |
C18 | C19 | C14 | N13 | 179.0° | 179.8° |
C17 | C16 | N22 | C15 | 178.4° | 180.0° |
C17 | C16 | N22 | C23 | 175.2° | 180.0° |
C17 | C16 | C15 | C14 | 0.6° | 0.1° |
C17 | C16 | C15 | H3 | 179.4° | 180.0° |
C16 | C17 | C18 | H4 | 178.7° | 180.0° |
C16 | C17 | C20 | H6 | 179.7° | 179.9° |
CL6 | C31 | C23 | N22 | 2.3° | 0.3° |
CL6 | C31 | C23 | C32 | 178.3° | 179.9° |
CL6 | C31 | C23 | C35 | 179.4° | 180.0° |
CL6 | C31 | C32 | C33 | 179.7° | 180.0° |
CL6 | C31 | C32 | H15 | 0.3° | 0.1° |
C16 | N22 | C23 | C31 | 66.8° | 65.2° |
C16 | N22 | C23 | C35 | 110.3° | 115.0° |
N22 | C16 | C15 | C14 | 177.6° | 179.9° |
N22 | C16 | C15 | H3 | 2.4° | 0.0° |
C16 | N22 | C21 | H7 | 178.3° | 180.0° |
C23 | N22 | C16 | C15 | 6.4° | 0.0° |
N22 | C23 | C31 | C35 | 177.1° | 179.7° |
N22 | C23 | C31 | C32 | 179.4° | 179.8° |
N22 | C23 | C35 | C34 | 179.3° | 179.7° |
C23 | N22 | C21 | H7 | 4.2° | 0.0° |
N22 | C23 | C35 | H18 | 0.7° | 0.0° |
C19 | C14 | C15 | C16 | 1.2° | 0.4° |
C19 | C14 | C15 | N13 | 176.8° | 179.6° |
C19 | C14 | N13 | C11 | 138.8° | 36.3° |
C19 | C14 | C15 | H3 | 178.8° | 179.7° |
C14 | C19 | C18 | H4 | 178.1° | 179.7° |
C19 | C14 | N13 | H14 | 41.2° | 143.7° |
C16 | C15 | C14 | H3 | 180.0° | 179.9° |
C16 | C15 | C14 | N13 | 178.0° | 180.0° |
C23 | C31 | C32 | C33 | 1.9° | 0.1° |
C31 | C23 | C35 | C34 | 1.9° | 0.0° |
C23 | C31 | C32 | H15 | 178.2° | 180.0° |
C31 | C23 | C35 | H18 | 178.2° | 179.7° |
C32 | C31 | C23 | C35 | 2.3° | 0.0° |
C31 | C32 | C33 | H15 | 180.0° | 179.9° |
C31 | C32 | C33 | C34 | 1.0° | 0.1° |
C31 | C32 | C33 | H16 | 179.1° | 180.0° |
C23 | C35 | C34 | H18 | 180.0° | 179.7° |
C23 | C35 | C34 | C33 | 1.1° | 0.0° |
C23 | C35 | C34 | H17 | 178.9° | 180.0° |
C15 | C14 | N13 | C11 | 38.2° | 144.1° |
C15 | C14 | C19 | H5 | 178.0° | 179.9° |
C15 | C14 | N13 | H14 | 141.8° | 35.9° |
C14 | N13 | C11 | H14 | 180.0° | 180.0° |
C14 | N13 | C11 | O12 | 5.6° | 4.6° |
C14 | N13 | C11 | N10 | 176.0° | 175.4° |
N13 | C14 | C15 | H3 | 2.0° | 0.1° |
N13 | C14 | C19 | H5 | 1.0° | 0.3° |
C32 | C33 | C34 | C35 | 0.7° | 0.1° |
C32 | C33 | C34 | H16 | 180.0° | 179.9° |
C32 | C33 | C34 | H17 | 179.3° | 179.9° |
C35 | C34 | C33 | H17 | 180.0° | 180.0° |
C35 | C34 | C33 | H16 | 179.4° | 180.0° |
N13 | C11 | O12 | N10 | 178.4° | 180.0° |
N13 | C11 | N10 | N9 | 176.5° | 0.0° |
N13 | C11 | N10 | H13 | 3.5° | 180.0° |
C34 | C33 | C32 | H15 | 179.0° | 180.0° |
C33 | C34 | C35 | H18 | 178.9° | 179.7° |
O12 | C11 | N10 | N9 | 5.1° | 180.0° |
O12 | C11 | N10 | H13 | 174.9° | 0.0° |
O12 | C11 | N13 | H14 | 174.4° | 175.4° |
C11 | N10 | N9 | H13 | 180.0° | 180.0° |
C11 | N10 | N9 | C2 | 93.7° | 180.0° |
C11 | N10 | N9 | H12 | 86.4° | 0.0° |
N10 | C11 | N13 | H14 | 4.0° | 4.6° |
CL3 | C29 | C28 | C24 | 179.2° | 180.0° |
CL3 | C29 | C28 | C27 | 179.9° | 180.0° |
CL3 | C29 | C24 | C8 | 2.4° | 0.3° |
CL3 | C29 | C24 | C25 | 179.9° | 180.0° |
CL3 | C29 | C28 | H11 | 0.1° | 0.0° |
N10 | N9 | C2 | C3 | 2.2° | 179.7° |
N10 | N9 | C2 | H12 | 180.0° | 180.0° |
N10 | N9 | C2 | O1 | 178.9° | 0.0° |
N4 | C3 | C2 | H1 | 120.2° | 120.0° |
N4 | C3 | C2 | H2 | 120.2° | 119.9° |
N4 | C3 | C2 | N9 | 167.0° | 179.7° |
C3 | N4 | N5 | C8 | 175.0° | 179.7° |
C3 | N4 | N5 | N6 | 177.1° | 180.0° |
N4 | C3 | C2 | O1 | 14.3° | 0.0° |
C3 | N4 | C8 | C24 | 11.2° | 0.0° |
C3 | N4 | C8 | N7 | 178.4° | 179.9° |
N4 | C3 | H1 | H2 | 119.4° | 119.9° |
C3 | C2 | N9 | O1 | 178.8° | 179.8° |
C2 | C3 | N4 | N5 | 112.1° | 85.0° |
C2 | C3 | N4 | C8 | 74.1° | 95.4° |
C2 | C3 | H1 | H2 | 119.5° | 120.1° |
C3 | C2 | N9 | H12 | 177.7° | 0.2° |
C29 | C28 | C27 | H11 | 180.0° | 180.0° |
C28 | C29 | C24 | C8 | 178.5° | 179.7° |
C28 | C29 | C24 | C25 | 1.0° | 0.0° |
C29 | C28 | C27 | C26 | 0.7° | 0.0° |
C29 | C28 | C27 | H10 | 179.3° | 180.0° |
C24 | C29 | C28 | C27 | 0.9° | 0.0° |
C29 | C24 | C8 | N4 | 72.0° | 131.1° |
C29 | C24 | C8 | C25 | 177.6° | 179.7° |
C29 | C24 | C8 | N7 | 118.0° | 48.7° |
C29 | C24 | C25 | C26 | 0.8° | 0.0° |
C29 | C24 | C25 | H8 | 179.2° | 180.0° |
C24 | C29 | C28 | H11 | 179.1° | 180.0° |
C28 | C27 | C26 | H10 | 180.0° | 180.0° |
C28 | C27 | C26 | C25 | 0.6° | 0.0° |
C28 | C27 | C26 | H9 | 179.4° | 180.0° |
N9 | C2 | C3 | H1 | 72.9° | 60.3° |
N9 | C2 | C3 | H2 | 46.8° | 59.8° |
C2 | N9 | N10 | H13 | 86.3° | 0.0° |
N5 | N4 | C8 | C24 | 174.2° | 179.7° |
N5 | N4 | C8 | N7 | 3.7° | 0.4° |
N4 | N5 | N6 | N7 | 0.0° | 0.0° |
N5 | N4 | C3 | H1 | 8.1° | 35.0° |
N5 | N4 | C3 | H2 | 127.7° | 155.0° |
C8 | N4 | N5 | N6 | 2.1° | 0.2° |
N4 | C8 | C24 | N7 | 170.0° | 179.9° |
N4 | C8 | C24 | C25 | 105.6° | 48.6° |
N4 | C8 | N7 | N6 | 3.6° | 0.4° |
C8 | N4 | C3 | H1 | 165.8° | 144.6° |
C8 | N4 | C3 | H2 | 46.1° | 24.6° |
N5 | N6 | N7 | C8 | 2.1° | 0.3° |
O1 | C2 | C3 | H1 | 105.9° | 119.9° |
O1 | C2 | C3 | H2 | 134.4° | 120.0° |
O1 | C2 | N9 | H12 | 1.1° | 180.0° |
C24 | C8 | N7 | N6 | 174.7° | 179.7° |
C8 | C24 | C25 | C26 | 178.6° | 179.7° |
C8 | C24 | C25 | H8 | 1.4° | 0.3° |
N7 | C8 | C24 | C25 | 64.4° | 131.6° |
C24 | C25 | C26 | C27 | 0.6° | 0.0° |
C24 | C25 | C26 | H8 | 180.0° | 180.0° |
C24 | C25 | C26 | H9 | 179.4° | 180.0° |
C27 | C26 | C25 | H9 | 180.0° | 179.9° |
C27 | C26 | C25 | H8 | 179.4° | 180.0° |
C26 | C27 | C28 | H11 | 179.3° | 180.0° |
C25 | C26 | C27 | H10 | 179.4° | 179.9° |
H4 | C18 | C19 | H5 | 1.9° | 0.2° |
H6 | C20 | C21 | H7 | 1.2° | 0.1° |
H8 | C25 | C26 | H9 | 0.6° | 0.0° |
H9 | C26 | C27 | H10 | 0.6° | 0.0° |
H10 | C27 | C28 | H11 | 0.7° | 0.0° |
H12 | N9 | N10 | H13 | 93.7° | 180.0° |
H15 | C32 | C33 | H16 | 0.9° | 0.1° |
H16 | C33 | C34 | H17 | 0.6° | 0.0° |
H17 | C34 | C35 | H18 | 1.1° | 0.3° |