8A0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
C42 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
N51 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
N51 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
C43 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
N11 | C6 | doub | 1.30Å | 1.33Å | Aromatic |
C40 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C10 | sing | 1.51Å | 1.50Å | |
C10 | C5 | doub | 1.34Å | 1.49Å | Aromatic |
C32 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
C32 | C19 | sing | 1.48Å | 1.49Å | |
C39 | C50 | sing | 1.51Å | 1.50Å | |
C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
C6 | O1 | sing | 1.36Å | 1.35Å | |
C5 | C4 | sing | 1.51Å | 1.49Å | |
C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
O1 | C2 | sing | 1.35Å | 1.45Å | |
C4 | C15 | sing | 1.51Å | 1.53Å | |
C4 | C13 | sing | 1.53Å | 1.54Å | |
C4 | C3 | sing | 1.51Å | 1.53Å | |
C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.53Å | 1.55Å | |
C2 | C3 | doub | 1.35Å | 1.40Å | |
C2 | N7 | sing | 1.37Å | 1.33Å | |
C34 | C13 | sing | 1.53Å | 1.54Å | |
C3 | C8 | sing | 1.43Å | 1.27Å | |
C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C17 | C33 | sing | 1.51Å | 1.54Å | |
F46 | C33 | sing | 1.40Å | 1.32Å | |
C8 | N9 | trip | 1.14Å | 1.17Å | |
C33 | F47 | sing | 1.40Å | 1.32Å | |
C33 | F48 | sing | 1.40Å | 1.33Å | |
N7 | H1 | sing | 0.97Å | 1.00Å | |
N7 | H2 | sing | 0.97Å | 1.00Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C43 | H8 | sing | 1.08Å | 1.08Å | |
C42 | H9 | sing | 1.08Å | 1.08Å | |
C41 | H10 | sing | 1.08Å | 1.08Å | |
C40 | H11 | sing | 1.08Å | 1.08Å | |
C50 | H12 | sing | 1.09Å | 1.10Å | |
C50 | H13 | sing | 1.09Å | 1.10Å | |
C50 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C34 | H17 | sing | 1.09Å | 1.10Å | |
C34 | H18 | sing | 1.09Å | 1.10Å | |
C34 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
N51 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C41 | C42 | C43 | 120.7° | 120.1° |
C42 | C41 | C40 | 118.9° | 120.3° |
C41 | C42 | H9 | 119.7° | 120.0° |
C42 | C41 | H10 | 120.5° | 119.9° |
C42 | C43 | C32 | 120.6° | 119.8° |
C42 | C43 | H8 | 119.7° | 120.2° |
C43 | C42 | H9 | 119.7° | 119.9° |
C41 | C40 | C39 | 120.7° | 120.1° |
C40 | C41 | H10 | 120.6° | 119.9° |
C41 | C40 | H11 | 119.6° | 120.0° |
N11 | N51 | C10 | 115.0° | 108.1° |
N51 | N11 | C6 | 102.9° | 108.2° |
N11 | N51 | H23 | 122.5° | 125.9° |
N51 | C10 | C12 | 123.9° | 126.2° |
N51 | C10 | C5 | 105.7° | 107.6° |
C10 | N51 | H23 | 122.5° | 125.9° |
C43 | C32 | C39 | 119.0° | 119.8° |
C43 | C32 | C19 | 118.8° | 120.1° |
C32 | C43 | H8 | 119.7° | 120.0° |
N11 | C6 | C5 | 115.2° | 108.0° |
N11 | C6 | O1 | 126.3° | 130.0° |
C40 | C39 | C32 | 120.1° | 119.9° |
C40 | C39 | C50 | 119.9° | 120.1° |
C39 | C40 | H11 | 119.6° | 119.9° |
C12 | C10 | C5 | 130.4° | 126.2° |
C10 | C12 | H3 | 109.5° | 109.5° |
C10 | C12 | H4 | 109.5° | 109.5° |
C10 | C12 | H5 | 109.5° | 109.5° |
C10 | C5 | C6 | 101.2° | 108.1° |
C10 | C5 | C4 | 135.7° | 129.6° |
C39 | C32 | C19 | 122.1° | 120.1° |
C32 | C39 | C50 | 120.1° | 120.0° |
C32 | C19 | C20 | 121.8° | 120.1° |
C32 | C19 | C18 | 117.9° | 120.1° |
C39 | C50 | H12 | 109.5° | 109.5° |
C39 | C50 | H13 | 109.5° | 109.4° |
C39 | C50 | H14 | 109.5° | 109.5° |
C5 | C6 | O1 | 118.5° | 122.0° |
C6 | C5 | C4 | 123.1° | 122.3° |
C6 | O1 | C2 | 123.1° | 117.5° |
C5 | C4 | C15 | 110.6° | 109.8° |
C5 | C4 | C13 | 107.8° | 109.7° |
C5 | C4 | C3 | 113.4° | 108.1° |
C19 | C20 | C15 | 120.8° | 119.9° |
C20 | C19 | C18 | 120.2° | 119.8° |
C19 | C20 | H15 | 119.6° | 120.1° |
C20 | C15 | C4 | 120.7° | 119.9° |
C20 | C15 | C16 | 117.7° | 120.1° |
C15 | C20 | H15 | 119.6° | 120.0° |
C19 | C18 | C17 | 121.0° | 119.9° |
C19 | C18 | H7 | 119.5° | 120.0° |
O1 | C2 | C3 | 120.3° | 124.5° |
O1 | C2 | N7 | 119.7° | 117.7° |
C15 | C4 | C13 | 113.8° | 109.7° |
C15 | C4 | C3 | 105.5° | 109.7° |
C4 | C15 | C16 | 121.6° | 120.0° |
C13 | C4 | C3 | 105.7° | 109.7° |
C4 | C13 | C14 | 114.3° | 109.5° |
C4 | C13 | C34 | 114.3° | 109.5° |
C4 | C13 | H16 | 106.0° | 109.5° |
C4 | C3 | C2 | 120.6° | 123.1° |
C4 | C3 | C8 | 119.3° | 118.5° |
C15 | C16 | C17 | 120.3° | 120.3° |
C15 | C16 | H6 | 119.9° | 119.8° |
C18 | C17 | C16 | 119.9° | 120.1° |
C18 | C17 | C33 | 119.9° | 120.0° |
C17 | C18 | H7 | 119.5° | 120.0° |
C14 | C13 | C34 | 109.6° | 109.5° |
C14 | C13 | H16 | 105.9° | 109.5° |
C13 | C14 | H20 | 109.5° | 109.4° |
C13 | C14 | H21 | 109.5° | 109.5° |
C13 | C14 | H22 | 109.5° | 109.5° |
C3 | C2 | N7 | 120.1° | 117.8° |
C2 | C3 | C8 | 120.1° | 118.5° |
C2 | N7 | H1 | 109.5° | 120.0° |
C2 | N7 | H2 | 109.5° | 120.0° |
C34 | C13 | H16 | 106.0° | 109.4° |
C13 | C34 | H17 | 109.5° | 109.5° |
C13 | C34 | H18 | 109.5° | 109.5° |
C13 | C34 | H19 | 109.5° | 109.5° |
C3 | C8 | N9 | 179.8° | 179.9° |
C16 | C17 | C33 | 120.2° | 119.9° |
C17 | C16 | H6 | 119.8° | 119.9° |
C17 | C33 | F46 | 110.1° | 109.5° |
C17 | C33 | F47 | 109.2° | 109.5° |
C17 | C33 | F48 | 115.1° | 109.5° |
F46 | C33 | F47 | 105.9° | 109.4° |
F46 | C33 | F48 | 109.1° | 109.5° |
F47 | C33 | F48 | 107.0° | 109.5° |
H1 | N7 | H2 | 109.5° | 120.0° |
H3 | C12 | H4 | 109.4° | 109.5° |
H3 | C12 | H5 | 109.5° | 109.4° |
H4 | C12 | H5 | 109.4° | 109.4° |
H12 | C50 | H13 | 109.5° | 109.6° |
H12 | C50 | H14 | 109.4° | 109.5° |
H13 | C50 | H14 | 109.4° | 109.5° |
H17 | C34 | H18 | 109.4° | 109.4° |
H17 | C34 | H19 | 109.4° | 109.5° |
H18 | C34 | H19 | 109.5° | 109.5° |
H20 | C14 | H21 | 109.5° | 109.5° |
H20 | C14 | H22 | 109.5° | 109.5° |
H21 | C14 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C41 | C42 | C43 | H9 | 180.0° | 180.0° |
C42 | C41 | C40 | H10 | 180.0° | 180.0° |
C41 | C42 | C43 | C32 | 0.8° | 0.0° |
C42 | C41 | C40 | C39 | 0.4° | 0.0° |
C41 | C42 | C43 | H8 | 179.2° | 180.0° |
C42 | C41 | C40 | H11 | 179.7° | 180.0° |
C43 | C42 | C41 | C40 | 0.0° | 0.0° |
C42 | C43 | C32 | H8 | 180.0° | 180.0° |
C42 | C43 | C32 | C39 | 1.1° | 0.1° |
C42 | C43 | C32 | C19 | 179.8° | 179.7° |
C43 | C42 | C41 | H10 | 180.0° | 180.0° |
C41 | C40 | C39 | H11 | 180.0° | 180.0° |
C41 | C40 | C39 | C32 | 0.0° | 0.0° |
C41 | C40 | C39 | C50 | 180.0° | 179.7° |
C40 | C41 | C42 | H9 | 180.0° | 180.0° |
N11 | N51 | C10 | H23 | 180.0° | 180.0° |
N11 | N51 | C10 | C12 | 178.4° | 179.8° |
N11 | N51 | C10 | C5 | 0.1° | 0.2° |
N51 | N11 | C6 | C5 | 1.3° | 0.1° |
N51 | N11 | C6 | O1 | 179.5° | 180.0° |
C10 | N51 | N11 | C6 | 0.9° | 0.0° |
N51 | C10 | C12 | C5 | 178.2° | 180.0° |
N51 | C10 | C5 | C6 | 0.6° | 0.2° |
N51 | C10 | C5 | C4 | 179.6° | 179.9° |
N51 | C10 | C12 | H3 | 89.2° | 90.0° |
N51 | C10 | C12 | H4 | 150.8° | 30.0° |
N51 | C10 | C12 | H5 | 30.8° | 150.0° |
C43 | C32 | C39 | C40 | 0.7° | 0.1° |
C43 | C32 | C39 | C19 | 178.7° | 179.6° |
C43 | C32 | C39 | C50 | 179.3° | 179.7° |
C43 | C32 | C19 | C20 | 64.5° | 49.6° |
C43 | C32 | C19 | C18 | 116.5° | 130.3° |
C32 | C43 | C42 | H9 | 179.2° | 180.0° |
N11 | C6 | C5 | C10 | 1.2° | 0.2° |
N11 | C6 | C5 | O1 | 179.2° | 179.9° |
N11 | C6 | C5 | C4 | 178.9° | 179.9° |
N11 | C6 | O1 | C2 | 170.5° | 166.8° |
C6 | N11 | N51 | H23 | 179.1° | 179.9° |
C40 | C39 | C32 | C50 | 180.0° | 179.8° |
C40 | C39 | C32 | C19 | 179.4° | 179.7° |
C39 | C40 | C41 | H10 | 179.7° | 180.0° |
C40 | C39 | C50 | H12 | 90.0° | 90.3° |
C40 | C39 | C50 | H13 | 150.0° | 29.8° |
C40 | C39 | C50 | H14 | 30.0° | 149.7° |
C12 | C10 | C5 | C6 | 179.0° | 179.8° |
C12 | C10 | C5 | C4 | 1.1° | 0.1° |
C10 | C12 | H3 | H4 | 120.0° | 120.1° |
C10 | C12 | H3 | H5 | 120.0° | 120.0° |
C10 | C12 | H4 | H5 | 120.0° | 120.0° |
C12 | C10 | N51 | H23 | 1.6° | 0.2° |
C10 | C5 | C6 | C4 | 179.9° | 179.7° |
C10 | C5 | C6 | O1 | 179.5° | 179.9° |
C10 | C5 | C4 | C15 | 54.1° | 48.7° |
C10 | C5 | C4 | C13 | 70.9° | 71.9° |
C10 | C5 | C4 | C3 | 172.5° | 168.4° |
C5 | C10 | C12 | H3 | 89.0° | 90.0° |
C5 | C10 | C12 | H4 | 31.0° | 150.0° |
C5 | C10 | C12 | H5 | 151.0° | 30.0° |
C5 | C10 | N51 | H23 | 179.8° | 179.8° |
C39 | C32 | C19 | C20 | 116.8° | 130.0° |
C39 | C32 | C19 | C18 | 62.2° | 50.1° |
C39 | C32 | C43 | H8 | 178.9° | 180.0° |
C32 | C39 | C40 | H11 | 180.0° | 180.0° |
C32 | C39 | C50 | H12 | 90.0° | 89.9° |
C32 | C39 | C50 | H13 | 30.0° | 150.0° |
C32 | C39 | C50 | H14 | 150.0° | 30.1° |
C19 | C32 | C39 | C50 | 0.6° | 0.1° |
C32 | C19 | C20 | C18 | 179.0° | 179.9° |
C32 | C19 | C20 | C15 | 179.4° | 179.7° |
C32 | C19 | C18 | C17 | 179.4° | 180.0° |
C32 | C19 | C18 | H7 | 0.6° | 0.1° |
C19 | C32 | C43 | H8 | 0.2° | 0.3° |
C32 | C19 | C20 | H15 | 0.6° | 0.1° |
C50 | C39 | C40 | H11 | 0.0° | 0.2° |
C39 | C50 | H12 | H13 | 120.0° | 119.9° |
C39 | C50 | H12 | H14 | 120.0° | 120.0° |
C39 | C50 | H13 | H14 | 120.0° | 119.9° |
C5 | C6 | O1 | C2 | 8.7° | 13.2° |
C6 | C5 | C4 | C15 | 126.0° | 131.6° |
C6 | C5 | C4 | C13 | 108.9° | 107.7° |
C6 | C5 | C4 | C3 | 7.7° | 11.9° |
O1 | C6 | C5 | C4 | 0.3° | 0.1° |
C6 | O1 | C2 | C3 | 8.2° | 13.3° |
C6 | O1 | C2 | N7 | 171.9° | 166.6° |
C5 | C4 | C15 | C20 | 28.0° | 65.4° |
C5 | C4 | C15 | C13 | 121.5° | 120.7° |
C5 | C4 | C15 | C3 | 123.0° | 118.7° |
C5 | C4 | C13 | C3 | 121.6° | 118.7° |
C5 | C4 | C15 | C16 | 154.1° | 115.1° |
C5 | C4 | C13 | C14 | 75.4° | 55.0° |
C5 | C4 | C3 | C2 | 8.2° | 12.2° |
C5 | C4 | C13 | C34 | 52.1° | 175.0° |
C5 | C4 | C3 | C8 | 174.2° | 167.8° |
C5 | C4 | C13 | H16 | 168.4° | 65.0° |
C19 | C20 | C15 | H15 | 180.0° | 179.8° |
C19 | C20 | C15 | C4 | 179.6° | 180.0° |
C19 | C20 | C15 | C16 | 1.6° | 0.5° |
C20 | C19 | C18 | C17 | 0.3° | 0.1° |
C20 | C19 | C18 | H7 | 179.6° | 180.0° |
C15 | C20 | C19 | C18 | 1.6° | 0.2° |
C20 | C15 | C4 | C16 | 178.0° | 179.5° |
C20 | C15 | C4 | C13 | 149.5° | 174.0° |
C20 | C15 | C4 | C3 | 95.1° | 53.3° |
C20 | C15 | C16 | C17 | 0.3° | 0.5° |
C20 | C15 | C16 | H6 | 179.7° | 179.9° |
C19 | C18 | C17 | H7 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 1.0° | 0.0° |
C19 | C18 | C17 | C33 | 179.4° | 180.0° |
C18 | C19 | C20 | H15 | 178.4° | 180.0° |
O1 | C2 | C3 | C4 | 1.0° | 0.3° |
O1 | C2 | C3 | N7 | 179.9° | 179.9° |
O1 | C2 | C3 | C8 | 178.6° | 179.7° |
O1 | C2 | N7 | H1 | 0.0° | 180.0° |
O1 | C2 | N7 | H2 | 120.0° | 0.1° |
C15 | C4 | C13 | C3 | 115.3° | 120.6° |
C15 | C4 | C13 | C14 | 47.7° | 175.7° |
C15 | C4 | C3 | C2 | 129.4° | 131.9° |
C15 | C4 | C13 | C34 | 175.2° | 64.3° |
C15 | C4 | C3 | C8 | 53.0° | 48.1° |
C4 | C15 | C16 | C17 | 178.3° | 180.0° |
C4 | C15 | C16 | H6 | 1.7° | 0.3° |
C4 | C15 | C20 | H15 | 0.4° | 0.2° |
C15 | C4 | C13 | H16 | 68.5° | 55.7° |
C13 | C4 | C15 | C16 | 32.5° | 5.6° |
C4 | C13 | C14 | C34 | 129.8° | 120.0° |
C4 | C13 | C14 | H16 | 116.3° | 120.0° |
C13 | C4 | C3 | C2 | 109.7° | 107.4° |
C4 | C13 | C34 | H16 | 116.3° | 120.0° |
C13 | C4 | C3 | C8 | 67.9° | 72.5° |
C4 | C13 | C34 | H17 | 180.0° | 67.5° |
C4 | C13 | C34 | H18 | 60.0° | 172.6° |
C4 | C13 | C34 | H19 | 60.0° | 52.6° |
C4 | C13 | C14 | H20 | 180.0° | 60.0° |
C4 | C13 | C14 | H21 | 60.0° | 180.0° |
C4 | C13 | C14 | H22 | 60.0° | 60.0° |
C3 | C4 | C15 | C16 | 82.9° | 126.2° |
C3 | C4 | C13 | C14 | 163.1° | 63.6° |
C4 | C3 | C2 | C8 | 177.6° | 179.9° |
C4 | C3 | C2 | N7 | 178.9° | 179.8° |
C3 | C4 | C13 | C34 | 69.5° | 56.4° |
C4 | C3 | C8 | N9 | 40.8° | 79.3° |
C3 | C4 | C13 | H16 | 46.8° | 176.3° |
C15 | C16 | C17 | C18 | 1.0° | 0.3° |
C15 | C16 | C17 | H6 | 180.0° | 179.6° |
C15 | C16 | C17 | C33 | 179.4° | 179.7° |
C16 | C15 | C20 | H15 | 178.5° | 179.7° |
C18 | C17 | C16 | C33 | 178.4° | 180.0° |
C18 | C17 | C33 | F46 | 65.1° | 30.0° |
C18 | C17 | C33 | F47 | 50.8° | 90.0° |
C18 | C17 | C33 | F48 | 171.1° | 150.1° |
C18 | C17 | C16 | H6 | 179.0° | 179.9° |
C14 | C13 | C34 | H16 | 113.9° | 120.0° |
C14 | C13 | C34 | H17 | 50.2° | 52.6° |
C14 | C13 | C34 | H18 | 170.2° | 67.4° |
C14 | C13 | C34 | H19 | 69.8° | 172.6° |
C13 | C14 | H20 | H21 | 120.0° | 120.0° |
C13 | C14 | H20 | H22 | 120.0° | 120.0° |
C13 | C14 | H21 | H22 | 120.0° | 120.0° |
C2 | C3 | C8 | N9 | 141.6° | 100.8° |
C3 | C2 | N7 | H1 | 179.9° | 0.1° |
C3 | C2 | N7 | H2 | 59.9° | 180.0° |
N7 | C2 | C3 | C8 | 1.3° | 0.2° |
C2 | N7 | H1 | H2 | 120.0° | 179.9° |
C13 | C34 | H17 | H18 | 120.0° | 120.0° |
C13 | C34 | H17 | H19 | 120.0° | 120.1° |
C13 | C34 | H18 | H19 | 120.0° | 120.1° |
C34 | C13 | C14 | H20 | 50.2° | 180.0° |
C34 | C13 | C14 | H21 | 69.8° | 60.0° |
C34 | C13 | C14 | H22 | 170.2° | 60.0° |
C16 | C17 | C33 | F46 | 113.3° | 150.0° |
C16 | C17 | C33 | F47 | 130.8° | 90.0° |
C16 | C17 | C33 | F48 | 10.4° | 30.0° |
C16 | C17 | C18 | H7 | 179.0° | 179.9° |
C17 | C33 | F46 | F47 | 117.9° | 120.0° |
C17 | C33 | F46 | F48 | 127.2° | 120.0° |
C17 | C33 | F47 | F48 | 125.2° | 120.0° |
C33 | C17 | C16 | H6 | 0.6° | 0.1° |
C33 | C17 | C18 | H7 | 0.6° | 0.1° |
F46 | C33 | F47 | F48 | 116.3° | 120.0° |
H3 | C12 | H4 | H5 | 120.0° | 119.9° |
H8 | C43 | C42 | H9 | 0.7° | 0.0° |
H9 | C42 | C41 | H10 | 0.0° | 0.0° |
H10 | C41 | C40 | H11 | 0.3° | 0.0° |
H12 | C50 | H13 | H14 | 120.0° | 120.1° |
H16 | C13 | C34 | H17 | 63.7° | 172.6° |
H16 | C13 | C34 | H18 | 56.3° | 52.6° |
H16 | C13 | C34 | H19 | 176.3° | 67.4° |
H16 | C13 | C14 | H20 | 63.7° | 60.0° |
H16 | C13 | C14 | H21 | 176.3° | 59.9° |
H16 | C13 | C14 | H22 | 56.3° | NaN° |
H17 | C34 | H18 | H19 | 120.0° | 120.0° |
H20 | C14 | H21 | H22 | 120.0° | 120.0° |