58V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | N17 | sing | 1.33Å | 1.39Å | Aromatic |
C18 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
C21 | N22 | doub | 1.31Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
N22 | N23 | sing | 1.40Å | 1.34Å | Aromatic |
C19 | C20 | sing | 1.48Å | 1.49Å | |
C19 | N15 | sing | 1.37Å | 1.38Å | Aromatic |
C20 | C24 | doub | 1.37Å | 1.42Å | Aromatic |
CL2 | C26 | sing | 1.74Å | 1.70Å | |
C16 | N15 | sing | 1.37Å | 1.33Å | Aromatic |
C16 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
N23 | C24 | sing | 1.35Å | 1.34Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
C25 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
N7 | C8 | sing | 1.39Å | 1.39Å | |
N7 | C6 | sing | 1.39Å | 1.41Å | |
N15 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
C26 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
C8 | N9 | doub | 1.32Å | 1.30Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.47Å | |
C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
C33 | N28 | sing | 1.47Å | 1.45Å | |
C33 | C32 | sing | 1.53Å | 1.51Å | |
N9 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.46Å | |
C2 | N28 | sing | 1.35Å | 1.39Å | |
C2 | O1 | doub | 1.22Å | 1.22Å | |
N28 | C29 | sing | 1.47Å | 1.46Å | |
C32 | O31 | sing | 1.43Å | 1.43Å | |
C29 | C30 | sing | 1.53Å | 1.52Å | |
C11 | C13 | sing | 1.53Å | 1.50Å | |
C11 | C12 | sing | 1.53Å | 1.50Å | |
O31 | C30 | sing | 1.43Å | 1.43Å | |
C13 | C12 | sing | 1.53Å | 1.50Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C25 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C29 | H12 | sing | 1.09Å | 1.10Å | |
C29 | H13 | sing | 1.09Å | 1.10Å | |
C33 | H14 | sing | 1.09Å | 1.10Å | |
C33 | H15 | sing | 1.09Å | 1.10Å | |
C30 | H16 | sing | 1.09Å | 1.10Å | |
C30 | H17 | sing | 1.09Å | 1.10Å | |
C32 | H18 | sing | 1.09Å | 1.10Å | |
C32 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
N23 | H21 | sing | 0.97Å | 1.00Å | |
N7 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N17 | C18 | C19 | 106.6° | 108.4° |
C18 | N17 | C16 | 110.7° | 109.5° |
N17 | C18 | H6 | 126.7° | 125.8° |
C18 | C19 | C20 | 127.9° | 126.6° |
C18 | C19 | N15 | 104.9° | 106.8° |
C19 | C18 | H6 | 126.7° | 125.7° |
N22 | C21 | C20 | 103.3° | 108.1° |
C21 | N22 | N23 | 116.0° | 108.6° |
N22 | C21 | H5 | 128.3° | 126.0° |
C21 | C20 | C19 | 125.5° | 126.3° |
C21 | C20 | C24 | 106.7° | 107.5° |
C20 | C21 | H5 | 128.3° | 125.9° |
N17 | C16 | N15 | 105.6° | 108.2° |
N17 | C16 | C8 | 134.0° | 133.1° |
N22 | N23 | C24 | 102.9° | 108.2° |
N22 | N23 | H21 | 128.6° | 125.9° |
C20 | C19 | N15 | 127.1° | 126.6° |
C19 | C20 | C24 | 127.8° | 126.3° |
C19 | N15 | C16 | 112.2° | 107.1° |
C19 | N15 | C14 | 127.1° | 133.7° |
C20 | C24 | N23 | 111.1° | 107.6° |
C20 | C24 | H4 | 124.5° | 126.1° |
CL2 | C26 | C25 | 116.9° | 120.1° |
CL2 | C26 | C3 | 122.3° | 120.1° |
N15 | C16 | C8 | 120.4° | 118.7° |
C16 | N15 | C14 | 120.6° | 119.2° |
C16 | C8 | N7 | 113.8° | 120.2° |
C16 | C8 | N9 | 120.4° | 119.6° |
N23 | C24 | H4 | 124.4° | 126.3° |
C24 | N23 | H21 | 128.6° | 125.9° |
C26 | C25 | C6 | 119.6° | 120.1° |
C25 | C26 | C3 | 120.8° | 119.8° |
C26 | C25 | H3 | 120.2° | 119.9° |
C25 | C6 | N7 | 115.5° | 119.9° |
C25 | C6 | C5 | 119.0° | 120.2° |
C6 | C25 | H3 | 120.2° | 120.0° |
C8 | N7 | C6 | 123.4° | 120.0° |
N7 | C8 | N9 | 125.8° | 120.2° |
C8 | N7 | H22 | 118.3° | 120.0° |
N7 | C6 | C5 | 125.5° | 119.9° |
C6 | N7 | H22 | 118.3° | 120.0° |
N15 | C14 | C10 | 116.3° | 119.9° |
N15 | C14 | H7 | 121.9° | 120.1° |
C26 | C3 | C2 | 119.9° | 120.0° |
C26 | C3 | C4 | 120.8° | 119.9° |
C8 | N9 | C10 | 117.8° | 121.3° |
C6 | C5 | C4 | 121.9° | 120.1° |
C6 | C5 | H2 | 119.0° | 119.9° |
C14 | C10 | N9 | 124.5° | 121.4° |
C14 | C10 | C11 | 120.8° | 119.3° |
C10 | C14 | H7 | 121.8° | 120.1° |
C2 | C3 | C4 | 119.3° | 120.1° |
C3 | C2 | N28 | 117.6° | 120.0° |
C3 | C2 | O1 | 116.9° | 120.1° |
C3 | C4 | C5 | 117.8° | 120.0° |
C3 | C4 | H1 | 121.1° | 120.0° |
N28 | C33 | C32 | 110.5° | 108.4° |
C33 | N28 | C2 | 125.9° | 121.0° |
C33 | N28 | C29 | 115.2° | 118.0° |
N28 | C33 | H14 | 109.2° | 109.7° |
N28 | C33 | H15 | 109.2° | 109.6° |
C33 | C32 | O31 | 111.7° | 109.2° |
C32 | C33 | H14 | 109.2° | 109.7° |
C32 | C33 | H15 | 109.2° | 109.7° |
C33 | C32 | H18 | 108.9° | 109.5° |
C33 | C32 | H19 | 108.9° | 109.5° |
N9 | C10 | C11 | 114.7° | 119.3° |
C5 | C4 | H1 | 121.1° | 120.0° |
C4 | C5 | H2 | 119.0° | 120.0° |
C10 | C11 | C13 | 119.7° | 117.5° |
C10 | C11 | C12 | 123.8° | 117.5° |
C10 | C11 | H20 | 114.6° | 115.6° |
N28 | C2 | O1 | 125.5° | 119.9° |
C2 | N28 | C29 | 118.7° | 121.0° |
N28 | C29 | C30 | 113.0° | 108.4° |
N28 | C29 | H12 | 108.6° | 109.7° |
N28 | C29 | H13 | 108.6° | 109.7° |
C32 | O31 | C30 | 110.6° | 114.2° |
O31 | C32 | H18 | 108.9° | 109.5° |
O31 | C32 | H19 | 108.9° | 109.5° |
C29 | C30 | O31 | 112.4° | 109.2° |
C30 | C29 | H12 | 108.6° | 109.7° |
C30 | C29 | H13 | 108.6° | 109.7° |
C29 | C30 | H16 | 108.8° | 109.5° |
C29 | C30 | H17 | 108.8° | 109.5° |
C13 | C11 | C12 | 60.0° | 60.0° |
C11 | C13 | C12 | 60.0° | 60.0° |
C11 | C13 | H10 | 120.0° | 117.5° |
C11 | C13 | H11 | 120.0° | 117.5° |
C13 | C11 | H20 | 113.9° | 117.5° |
C11 | C12 | C13 | 59.9° | 60.0° |
C11 | C12 | H8 | 120.0° | 117.5° |
C11 | C12 | H9 | 120.0° | 117.5° |
C12 | C11 | H20 | 113.9° | 117.5° |
O31 | C30 | H16 | 108.7° | 109.5° |
O31 | C30 | H17 | 108.7° | 109.6° |
C13 | C12 | H8 | 120.0° | 117.5° |
C13 | C12 | H9 | 120.0° | 117.5° |
C12 | C13 | H10 | 120.0° | 117.5° |
C12 | C13 | H11 | 120.0° | 117.5° |
H8 | C12 | H9 | 109.4° | 115.6° |
H10 | C13 | H11 | 109.5° | 115.6° |
H12 | C29 | H13 | 109.5° | 109.7° |
H14 | C33 | H15 | 109.5° | 109.7° |
H16 | C30 | H17 | 109.4° | 109.6° |
H18 | C32 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N17 | C18 | C19 | H6 | 180.0° | 179.8° |
N17 | C18 | C19 | C20 | 176.9° | 180.0° |
N17 | C18 | C19 | N15 | 0.1° | 0.0° |
C18 | N17 | C16 | N15 | 0.3° | 0.0° |
C18 | N17 | C16 | C8 | 179.4° | 180.0° |
C18 | C19 | C20 | C21 | 38.5° | 179.9° |
C19 | C18 | N17 | C16 | 0.1° | 0.0° |
C18 | C19 | C20 | N15 | 176.3° | 179.9° |
C18 | C19 | C20 | C24 | 143.5° | 0.0° |
C18 | C19 | N15 | C16 | 0.3° | 0.0° |
C18 | C19 | N15 | C14 | 179.3° | 180.0° |
N22 | C21 | C20 | H5 | 180.0° | 180.0° |
N22 | C21 | C20 | C19 | 178.9° | 179.9° |
N22 | C21 | C20 | C24 | 0.5° | 0.2° |
C21 | N22 | N23 | C24 | 0.2° | 0.2° |
C21 | N22 | N23 | H21 | 179.7° | 179.8° |
C20 | C21 | N22 | N23 | 0.5° | 0.0° |
C21 | C20 | C19 | C24 | 178.0° | 179.9° |
C21 | C20 | C19 | N15 | 137.8° | 0.0° |
C21 | C20 | C24 | N23 | 0.5° | 0.3° |
C21 | C20 | C24 | H4 | 179.5° | 180.0° |
N17 | C16 | N15 | C19 | 0.3° | 0.0° |
N17 | C16 | N15 | C8 | 179.7° | 180.0° |
N17 | C16 | C8 | N7 | 0.4° | 0.0° |
N17 | C16 | N15 | C14 | 179.3° | 180.0° |
N17 | C16 | C8 | N9 | 179.3° | 180.0° |
C16 | N17 | C18 | H6 | 179.9° | 179.7° |
N22 | N23 | C24 | C20 | 0.1° | 0.3° |
N22 | N23 | C24 | H21 | 180.0° | 180.0° |
N22 | N23 | C24 | H4 | 179.8° | 180.0° |
N23 | N22 | C21 | H5 | 179.5° | 180.0° |
C20 | C19 | N15 | C16 | 176.8° | 180.0° |
C19 | C20 | C24 | N23 | 178.7° | 179.7° |
C20 | C19 | N15 | C14 | 3.7° | 0.1° |
C19 | C20 | C24 | H4 | 1.2° | 0.1° |
C19 | C20 | C21 | H5 | 1.1° | 0.2° |
C20 | C19 | C18 | H6 | 3.1° | 0.2° |
N15 | C19 | C20 | C24 | 40.2° | 179.9° |
C19 | N15 | C16 | C14 | 179.6° | 179.9° |
C19 | N15 | C16 | C8 | 179.4° | 180.0° |
C19 | N15 | C14 | C10 | 179.8° | 180.0° |
N15 | C19 | C18 | H6 | 180.0° | 179.7° |
C19 | N15 | C14 | H7 | 0.3° | 0.1° |
C20 | C24 | N23 | H4 | 180.0° | 179.7° |
C24 | C20 | C21 | H5 | 179.5° | 179.8° |
C20 | C24 | N23 | H21 | 179.9° | 179.7° |
CL2 | C26 | C25 | C3 | 179.6° | 179.7° |
CL2 | C26 | C25 | C6 | 179.9° | 180.0° |
CL2 | C26 | C3 | C2 | 0.6° | 0.3° |
CL2 | C26 | C3 | C4 | 180.0° | 179.7° |
CL2 | C26 | C25 | H3 | 0.1° | 0.2° |
N15 | C16 | C8 | N7 | 180.0° | 179.9° |
N15 | C16 | C8 | N9 | 1.0° | 0.0° |
C16 | N15 | C14 | C10 | 0.7° | 0.0° |
C16 | N15 | C14 | H7 | 179.3° | 180.0° |
C16 | C8 | N7 | N9 | 178.9° | 179.9° |
C16 | C8 | N7 | C6 | 160.6° | 174.2° |
C8 | C16 | N15 | C14 | 1.0° | 0.0° |
C16 | C8 | N9 | C10 | 0.7° | 0.0° |
C16 | C8 | N7 | H22 | 19.4° | 5.8° |
C26 | C25 | C6 | H3 | 180.0° | 179.8° |
C26 | C25 | C6 | N7 | 179.6° | 180.0° |
C26 | C25 | C6 | C5 | 0.1° | 0.2° |
C25 | C26 | C3 | C2 | 179.8° | 179.9° |
C25 | C26 | C3 | C4 | 0.4° | 0.0° |
C25 | C6 | N7 | C8 | 156.0° | 145.3° |
C25 | C6 | N7 | C5 | 179.5° | 179.8° |
C6 | C25 | C26 | C3 | 0.3° | 0.2° |
C25 | C6 | C5 | C4 | 0.3° | 0.1° |
C25 | C6 | C5 | H2 | 179.7° | 180.0° |
C25 | C6 | N7 | H22 | 23.9° | 34.6° |
C8 | N7 | C6 | H22 | 180.0° | 180.0° |
C8 | N7 | C6 | C5 | 24.4° | 34.8° |
N7 | C8 | N9 | C10 | 179.5° | 180.0° |
C6 | N7 | C8 | N9 | 20.6° | 5.7° |
N7 | C6 | C5 | C4 | 179.8° | 179.7° |
N7 | C6 | C5 | H2 | 0.2° | 0.2° |
N7 | C6 | C25 | H3 | 0.4° | 0.2° |
N15 | C14 | C10 | H7 | 180.0° | 180.0° |
N15 | C14 | C10 | N9 | 0.5° | 0.0° |
N15 | C14 | C10 | C11 | 179.7° | 179.9° |
C26 | C3 | C2 | C4 | 179.4° | 179.9° |
C26 | C3 | C4 | C5 | 0.2° | 0.3° |
C26 | C3 | C2 | N28 | 85.8° | 126.3° |
C26 | C3 | C2 | O1 | 95.9° | 53.7° |
C26 | C3 | C4 | H1 | 179.9° | 179.9° |
C3 | C26 | C25 | H3 | 179.7° | 179.9° |
C8 | N9 | C10 | C14 | 0.5° | 0.1° |
C8 | N9 | C10 | C11 | 179.8° | 180.0° |
N9 | C8 | N7 | H22 | 159.4° | 174.3° |
C6 | C5 | C4 | C3 | 0.2° | 0.3° |
C6 | C5 | C4 | H2 | 180.0° | 179.9° |
C6 | C5 | C4 | H1 | 179.8° | 180.0° |
C5 | C6 | C25 | H3 | 179.9° | 180.0° |
C5 | C6 | N7 | H22 | 155.6° | 145.2° |
C14 | C10 | N9 | C11 | 179.3° | 179.9° |
C14 | C10 | C11 | C13 | 132.8° | 125.0° |
C14 | C10 | C11 | C12 | 155.3° | 166.4° |
C14 | C10 | C11 | H20 | 8.0° | 20.7° |
C3 | C2 | N28 | C33 | 17.5° | 5.8° |
C2 | C3 | C4 | C5 | 179.5° | 179.6° |
C3 | C2 | N28 | O1 | 178.2° | 180.0° |
C3 | C2 | N28 | C29 | 167.9° | 174.2° |
C2 | C3 | C4 | H1 | 0.5° | 0.0° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C4 | C3 | C2 | N28 | 94.9° | 53.7° |
C4 | C3 | C2 | O1 | 83.5° | 126.3° |
C3 | C4 | C5 | H2 | 179.8° | 179.8° |
N28 | C33 | C32 | H14 | 120.1° | 119.7° |
N28 | C33 | C32 | H15 | 120.1° | 119.7° |
C33 | N28 | C2 | C29 | 174.6° | 180.0° |
C33 | N28 | C2 | O1 | 164.3° | 174.2° |
N28 | C33 | C32 | O31 | 35.0° | 52.3° |
C33 | N28 | C29 | C30 | 53.2° | 50.5° |
C33 | N28 | C29 | H12 | 67.4° | 69.2° |
C33 | N28 | C29 | H13 | 173.7° | 170.3° |
N28 | C33 | H14 | H15 | 119.5° | 120.5° |
N28 | C33 | C32 | H18 | 155.4° | 172.2° |
N28 | C33 | C32 | H19 | 85.3° | 67.6° |
C32 | C33 | N28 | C2 | 161.0° | 129.5° |
C32 | C33 | N28 | C29 | 24.2° | 50.5° |
C33 | C32 | O31 | H18 | 120.3° | 119.9° |
C33 | C32 | O31 | H19 | 120.4° | 119.9° |
C33 | C32 | O31 | C30 | 68.6° | 62.6° |
C32 | C33 | H14 | H15 | 119.5° | 120.6° |
C33 | C32 | H18 | H19 | 119.0° | 120.2° |
N9 | C10 | C11 | C13 | 46.6° | 55.1° |
N9 | C10 | C11 | C12 | 25.4° | 13.5° |
N9 | C10 | C14 | H7 | 179.5° | 179.9° |
N9 | C10 | C11 | H20 | 172.7° | 159.2° |
C10 | C11 | C13 | C12 | 114.2° | 107.5° |
C10 | C11 | C13 | H20 | 141.0° | 145.0° |
C10 | C11 | C12 | H20 | 147.6° | 145.0° |
C11 | C10 | C14 | H7 | 0.3° | 0.0° |
C10 | C11 | C12 | H8 | 143.0° | 0.0° |
C10 | C11 | C12 | H9 | 1.9° | 145.0° |
C10 | C11 | C13 | H10 | 4.7° | 145.0° |
C10 | C11 | C13 | H11 | 136.3° | 0.0° |
C2 | N28 | C29 | C30 | 131.6° | 129.5° |
C2 | N28 | C29 | H12 | 107.8° | 110.8° |
C2 | N28 | C29 | H13 | 11.1° | 9.8° |
C2 | N28 | C33 | H14 | 40.9° | 9.7° |
C2 | N28 | C33 | H15 | 78.9° | 110.8° |
O1 | C2 | N28 | C29 | 10.3° | 5.8° |
N28 | C29 | C30 | H12 | 120.5° | 119.7° |
N28 | C29 | C30 | H13 | 120.5° | 119.8° |
N28 | C29 | C30 | O31 | 20.2° | 52.3° |
N28 | C29 | H12 | H13 | 118.4° | 120.6° |
C29 | N28 | C33 | H14 | 144.3° | 170.3° |
C29 | N28 | C33 | H15 | 95.9° | 69.2° |
N28 | C29 | C30 | H16 | 140.6° | 67.6° |
N28 | C29 | C30 | H17 | 100.3° | 172.3° |
C32 | O31 | C30 | C29 | 37.9° | 62.6° |
O31 | C32 | C33 | H14 | 85.1° | 172.0° |
O31 | C32 | C33 | H15 | 155.2° | 67.4° |
C32 | O31 | C30 | H16 | 82.6° | 57.3° |
C32 | O31 | C30 | H17 | 158.3° | 177.5° |
O31 | C32 | H18 | H19 | 119.0° | 120.1° |
C29 | C30 | O31 | H16 | 120.5° | 119.9° |
C29 | C30 | O31 | H17 | 120.5° | 119.9° |
C30 | C29 | H12 | H13 | 118.4° | 120.5° |
C29 | C30 | H16 | H17 | 118.7° | 120.2° |
C13 | C11 | C12 | H20 | 104.9° | 107.5° |
C11 | C13 | C12 | H10 | 109.5° | 107.5° |
C11 | C13 | C12 | H11 | 109.5° | 107.5° |
C13 | C11 | C12 | H8 | 109.5° | 107.5° |
C13 | C11 | C12 | H9 | 109.5° | 107.5° |
C11 | C13 | H10 | H11 | 144.7° | 145.7° |
C11 | C12 | H8 | H9 | 144.7° | 145.7° |
O31 | C30 | C29 | H12 | 100.4° | 67.4° |
O31 | C30 | C29 | H13 | 140.7° | 172.1° |
O31 | C30 | H16 | H17 | 118.7° | 120.2° |
C30 | O31 | C32 | H18 | 171.1° | 177.5° |
C30 | O31 | C32 | H19 | 51.8° | 57.3° |
C13 | C12 | H8 | H9 | 144.8° | 145.7° |
C12 | C13 | H10 | H11 | 144.7° | 145.7° |
H1 | C4 | C5 | H2 | 0.2° | 0.1° |
H4 | C24 | N23 | H21 | 0.1° | 0.0° |
H8 | C12 | C13 | H10 | 141.0° | 145.1° |
H8 | C12 | C13 | H11 | 0.0° | 0.0° |
H8 | C12 | C11 | H20 | 4.6° | 145.1° |
H9 | C12 | C13 | H10 | 0.1° | 0.0° |
H9 | C12 | C13 | H11 | 141.1° | 145.0° |
H9 | C12 | C11 | H20 | 145.7° | 0.0° |
H10 | C13 | C11 | H20 | 145.7° | 0.0° |
H11 | C13 | C11 | H20 | 4.7° | 145.0° |
H12 | C29 | C30 | H16 | 20.1° | 172.7° |
H12 | C29 | C30 | H17 | 139.2° | 52.6° |
H13 | C29 | C30 | H16 | 98.9° | 52.2° |
H13 | C29 | C30 | H17 | 20.2° | 68.0° |
H14 | C33 | C32 | H18 | 35.2° | 68.1° |
H14 | C33 | C32 | H19 | 154.6° | 52.1° |
H15 | C33 | C32 | H18 | 84.5° | 52.5° |
H15 | C33 | C32 | H19 | 34.9° | 172.7° |