KUV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N23 | C11 | sing | 1.38Å | 1.38Å | |
O9 | C8 | doub | 1.22Å | 1.22Å | |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | S12 | sing | 1.76Å | 1.76Å | Aromatic |
C5 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C10 | sing | 1.47Å | 1.46Å | |
C8 | N7 | sing | 1.35Å | 1.35Å | |
N6 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
S12 | C13 | sing | 1.76Å | 1.77Å | Aromatic |
C4 | N7 | sing | 1.41Å | 1.41Å | |
C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
N2 | C1 | sing | 1.46Å | 1.47Å | |
N14 | C13 | doub | 1.29Å | 1.30Å | Aromatic |
C13 | C15 | sing | 1.48Å | 1.49Å | |
C3 | N24 | sing | 1.39Å | 1.40Å | |
F21 | C20 | sing | 1.35Å | 1.35Å | |
N24 | C25 | sing | 1.44Å | 1.45Å | |
N24 | C32 | sing | 1.48Å | 1.48Å | |
C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.54Å | 1.54Å | |
F22 | C16 | sing | 1.35Å | 1.35Å | |
C32 | C31 | sing | 1.46Å | 1.46Å | |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C29 | sing | 1.55Å | 1.54Å | |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C27 | sing | 1.54Å | 1.54Å | |
C27 | C29 | sing | 1.51Å | 1.51Å | |
C27 | N34 | sing | 1.47Å | 1.48Å | |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | F33 | sing | 1.40Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.08Å | 1.08Å | |
C19 | H6 | sing | 1.08Å | 1.08Å | |
C25 | H7 | sing | 1.09Å | 1.10Å | |
C25 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
C27 | H28 | sing | 1.09Å | 1.10Å | |
C29 | H30 | sing | 1.09Å | 1.10Å | |
C31 | H11 | sing | 1.09Å | 1.10Å | |
C31 | H12 | sing | 1.09Å | 1.10Å | |
C32 | H13 | sing | 1.09Å | 1.10Å | |
C32 | H14 | sing | 1.09Å | 1.10Å | |
C5 | H15 | sing | 1.08Å | 1.08Å | |
N23 | H16 | sing | 0.97Å | 1.00Å | |
N23 | H17 | sing | 0.97Å | 1.00Å | |
N34 | H18 | sing | 1.01Å | 1.00Å | |
N34 | H19 | sing | 1.01Å | 1.00Å | |
N7 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N23 | C11 | C10 | 127.3° | 126.0° |
N23 | C11 | S12 | 125.6° | 126.0° |
C11 | N23 | H16 | 109.5° | 120.1° |
C11 | N23 | H17 | 109.4° | 120.0° |
O9 | C8 | C10 | 122.3° | 120.0° |
O9 | C8 | N7 | 122.0° | 120.0° |
C10 | C11 | S12 | 107.1° | 108.0° |
C11 | C10 | C8 | 124.3° | 122.8° |
C11 | C10 | N14 | 114.8° | 114.5° |
C11 | S12 | C13 | 91.8° | 90.3° |
N6 | C5 | C4 | 107.7° | 108.4° |
C5 | N6 | N2 | 109.2° | 108.5° |
N6 | C5 | H15 | 126.1° | 125.8° |
C5 | C4 | N7 | 128.8° | 126.1° |
C5 | C4 | C3 | 108.2° | 107.8° |
C4 | C5 | H15 | 126.2° | 125.8° |
C10 | C8 | N7 | 115.7° | 120.0° |
C8 | C10 | N14 | 120.7° | 122.7° |
C8 | N7 | C4 | 125.3° | 120.0° |
C8 | N7 | H21 | 117.4° | 120.0° |
N6 | N2 | C3 | 107.5° | 107.9° |
N6 | N2 | C1 | 126.1° | 126.0° |
C10 | N14 | C13 | 118.0° | 117.1° |
S12 | C13 | N14 | 108.3° | 110.1° |
S12 | C13 | C15 | 126.5° | 124.9° |
N7 | C4 | C3 | 122.7° | 126.1° |
C4 | N7 | H21 | 117.3° | 120.0° |
C4 | C3 | N2 | 107.4° | 107.4° |
C4 | C3 | N24 | 123.4° | 126.3° |
C3 | N2 | C1 | 126.4° | 126.1° |
N2 | C3 | N24 | 129.1° | 126.3° |
N2 | C1 | H1 | 109.5° | 109.5° |
N2 | C1 | H2 | 109.5° | 109.5° |
N2 | C1 | H3 | 109.5° | 109.5° |
N14 | C13 | C15 | 125.3° | 125.0° |
C13 | C15 | C20 | 120.2° | 120.2° |
C13 | C15 | C16 | 121.7° | 120.1° |
C3 | N24 | C25 | 112.5° | 111.0° |
C3 | N24 | C32 | 116.6° | 111.1° |
F21 | C20 | C15 | 119.1° | 120.1° |
F21 | C20 | C19 | 120.3° | 120.1° |
C25 | N24 | C32 | 114.1° | 109.4° |
N24 | C25 | C26 | 115.1° | 112.0° |
N24 | C25 | H7 | 108.0° | 109.0° |
N24 | C25 | H8 | 108.0° | 108.9° |
N24 | C32 | C31 | 108.8° | 112.9° |
N24 | C32 | H13 | 109.6° | 108.7° |
N24 | C32 | H14 | 109.6° | 108.7° |
C20 | C15 | C16 | 118.0° | 119.7° |
C15 | C20 | C19 | 120.7° | 119.8° |
C15 | C16 | F22 | 120.1° | 120.1° |
C15 | C16 | C17 | 120.8° | 119.8° |
C20 | C19 | C18 | 120.7° | 120.1° |
C20 | C19 | H6 | 119.6° | 119.9° |
C25 | C26 | C27 | 111.9° | 112.3° |
C26 | C25 | H7 | 108.0° | 108.9° |
C26 | C25 | H8 | 108.1° | 109.0° |
C25 | C26 | H9 | 108.8° | 108.9° |
C25 | C26 | H10 | 108.9° | 109.0° |
F22 | C16 | C17 | 119.0° | 120.1° |
C32 | C31 | C29 | 111.1° | 111.6° |
C32 | C31 | H11 | 109.0° | 109.1° |
C32 | C31 | H12 | 109.1° | 109.0° |
C31 | C32 | H13 | 109.6° | 108.8° |
C31 | C32 | H14 | 109.6° | 108.9° |
C16 | C17 | C18 | 120.2° | 120.2° |
C16 | C17 | H4 | 119.9° | 119.9° |
C31 | C29 | C27 | 111.7° | 108.8° |
C31 | C29 | F33 | 110.1° | 109.6° |
C31 | C29 | H30 | 108.5° | 109.7° |
C29 | C31 | H11 | 109.1° | 109.1° |
C29 | C31 | H12 | 109.0° | 109.0° |
C19 | C18 | C17 | 119.5° | 120.4° |
C19 | C18 | H5 | 120.2° | 119.8° |
C18 | C19 | H6 | 119.7° | 120.0° |
C26 | C27 | C29 | 113.0° | 113.0° |
C26 | C27 | N34 | 107.4° | 108.8° |
C27 | C26 | H9 | 108.9° | 108.9° |
C27 | C26 | H10 | 108.9° | 108.9° |
C26 | C27 | H28 | 108.5° | 108.8° |
C29 | C27 | N34 | 109.5° | 108.8° |
C27 | C29 | F33 | 107.2° | 109.6° |
C29 | C27 | H28 | 109.0° | 108.8° |
C27 | C29 | H30 | 109.0° | 109.6° |
N34 | C27 | H28 | 109.4° | 108.6° |
C27 | N34 | H18 | 109.5° | 111.0° |
C27 | N34 | H19 | 109.5° | 111.0° |
C18 | C17 | H4 | 119.9° | 119.9° |
C17 | C18 | H5 | 120.2° | 119.9° |
F33 | C29 | H30 | 110.4° | 109.6° |
H1 | C1 | H2 | 109.4° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H7 | C25 | H8 | 109.5° | 109.0° |
H9 | C26 | H10 | 109.5° | 108.8° |
H11 | C31 | H12 | 109.5° | 109.1° |
H13 | C32 | H14 | 109.5° | 108.8° |
H16 | N23 | H17 | 109.5° | 119.9° |
H18 | N34 | H19 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N23 | C11 | C10 | S12 | 178.5° | 180.0° |
N23 | C11 | C10 | C8 | 4.2° | 0.3° |
N23 | C11 | C10 | N14 | 179.0° | 180.0° |
N23 | C11 | S12 | C13 | 179.5° | 180.0° |
C11 | N23 | H16 | H17 | 120.0° | 179.9° |
O9 | C8 | C10 | C11 | 6.1° | 0.2° |
O9 | C8 | C10 | N7 | 178.6° | 180.0° |
O9 | C8 | C10 | N14 | 179.3° | 180.0° |
O9 | C8 | N7 | C4 | 4.3° | 0.0° |
O9 | C8 | N7 | H21 | 175.6° | 180.0° |
C11 | C10 | C8 | N14 | 174.6° | 179.7° |
C11 | C10 | C8 | N7 | 172.4° | 179.8° |
C10 | C11 | S12 | C13 | 1.0° | 0.1° |
C11 | C10 | N14 | C13 | 3.3° | 0.0° |
C10 | C11 | N23 | H16 | 178.3° | 0.0° |
C10 | C11 | N23 | H17 | 61.7° | 179.9° |
S12 | C11 | C10 | C8 | 177.3° | 179.7° |
S12 | C11 | C10 | N14 | 2.4° | 0.0° |
C11 | S12 | C13 | N14 | 0.7° | 0.0° |
C11 | S12 | C13 | C15 | 179.8° | 180.0° |
S12 | C11 | N23 | H16 | 0.0° | 180.0° |
S12 | C11 | N23 | H17 | 120.0° | 0.0° |
N6 | C5 | C4 | H15 | 180.0° | 179.7° |
N6 | C5 | C4 | N7 | 175.8° | 179.9° |
N6 | C5 | C4 | C3 | 2.8° | 0.4° |
C5 | N6 | N2 | C3 | 0.1° | 0.0° |
C5 | N6 | N2 | C1 | 179.9° | 179.7° |
C5 | C4 | N7 | C8 | 8.8° | 0.5° |
C4 | C5 | N6 | N2 | 1.8° | 0.3° |
C5 | C4 | N7 | C3 | 172.1° | 179.6° |
C5 | C4 | C3 | N2 | 2.7° | 0.4° |
C5 | C4 | C3 | N24 | 179.8° | 179.6° |
C5 | C4 | N7 | H21 | 171.3° | 179.6° |
C10 | C8 | N7 | C4 | 174.2° | 180.0° |
C8 | C10 | N14 | C13 | 178.4° | 179.8° |
C10 | C8 | N7 | H21 | 5.8° | 0.0° |
N7 | C8 | C10 | N14 | 2.1° | 0.0° |
C8 | N7 | C4 | H21 | 180.0° | 180.0° |
C8 | N7 | C4 | C3 | 179.2° | 180.0° |
N6 | N2 | C3 | C4 | 1.6° | 0.2° |
N6 | N2 | C3 | C1 | 179.8° | 179.7° |
N6 | N2 | C3 | N24 | 178.5° | 179.7° |
N6 | N2 | C1 | H1 | 0.0° | 90.4° |
N6 | N2 | C1 | H2 | 120.0° | 29.6° |
N6 | N2 | C1 | H3 | 120.0° | 149.7° |
N2 | N6 | C5 | H15 | 178.2° | 180.0° |
C10 | N14 | C13 | S12 | 2.3° | 0.0° |
C10 | N14 | C13 | C15 | 178.2° | 180.0° |
S12 | C13 | N14 | C15 | 179.5° | 180.0° |
S12 | C13 | C15 | C20 | 20.5° | 0.0° |
S12 | C13 | C15 | C16 | 158.1° | 179.7° |
N7 | C4 | C3 | N2 | 176.2° | 180.0° |
N7 | C4 | C3 | N24 | 6.7° | 0.1° |
N7 | C4 | C5 | H15 | 4.2° | 0.2° |
C4 | C3 | N2 | N24 | 176.9° | 180.0° |
C4 | C3 | N2 | C1 | 178.2° | 179.9° |
C4 | C3 | N24 | C25 | 118.9° | 120.0° |
C4 | C3 | N24 | C32 | 106.6° | 118.0° |
C3 | C4 | C5 | H15 | 177.2° | 179.8° |
C3 | C4 | N7 | H21 | 0.8° | 0.0° |
N2 | C3 | N24 | C25 | 57.6° | 60.0° |
N2 | C3 | N24 | C32 | 76.9° | 62.0° |
C3 | N2 | C1 | H1 | 179.7° | 90.0° |
C3 | N2 | C1 | H2 | 60.3° | 150.0° |
C3 | N2 | C1 | H3 | 59.7° | 30.0° |
C1 | N2 | C3 | N24 | 1.2° | 0.0° |
N2 | C1 | H1 | H2 | 120.0° | 120.0° |
N2 | C1 | H1 | H3 | 120.0° | 120.0° |
N2 | C1 | H2 | H3 | 120.0° | 120.0° |
N14 | C13 | C15 | C20 | 158.9° | 180.0° |
N14 | C13 | C15 | C16 | 22.5° | 0.2° |
C13 | C15 | C20 | F21 | 0.6° | 0.0° |
C13 | C15 | C20 | C16 | 178.7° | 179.7° |
C13 | C15 | C20 | C19 | 179.4° | 179.7° |
C13 | C15 | C16 | F22 | 1.2° | 0.0° |
C13 | C15 | C16 | C17 | 179.7° | 180.0° |
C3 | N24 | C25 | C32 | 135.7° | 122.9° |
C3 | N24 | C25 | C26 | 179.8° | 140.7° |
C3 | N24 | C32 | C31 | 126.9° | 153.8° |
C3 | N24 | C25 | H7 | 59.4° | 98.7° |
C3 | N24 | C25 | H8 | 59.0° | 20.1° |
C3 | N24 | C32 | H13 | 113.2° | 33.0° |
C3 | N24 | C32 | H14 | 7.0° | 85.3° |
F21 | C20 | C15 | C19 | 180.0° | 179.7° |
F21 | C20 | C15 | C16 | 179.3° | 179.7° |
F21 | C20 | C19 | C18 | 179.8° | 179.7° |
F21 | C20 | C19 | H6 | 0.2° | 0.0° |
N24 | C25 | C26 | H7 | 120.8° | 120.7° |
N24 | C25 | C26 | H8 | 120.8° | 120.6° |
C25 | N24 | C32 | C31 | 99.3° | 83.3° |
N24 | C25 | C26 | C27 | 35.7° | 41.1° |
N24 | C25 | H7 | H8 | 117.4° | 118.8° |
N24 | C25 | C26 | H9 | 156.1° | 79.6° |
N24 | C25 | C26 | H10 | 84.7° | 161.8° |
C25 | N24 | C32 | H13 | 20.6° | 155.9° |
C25 | N24 | C32 | H14 | 140.8° | 37.6° |
C32 | N24 | C25 | C26 | 44.1° | 96.4° |
N24 | C32 | C31 | H13 | 119.9° | 120.8° |
N24 | C32 | C31 | H14 | 119.9° | 120.8° |
N24 | C32 | C31 | C29 | 81.0° | 61.4° |
C32 | N24 | C25 | H7 | 164.9° | 24.2° |
C32 | N24 | C25 | H8 | 76.7° | 143.0° |
N24 | C32 | C31 | H11 | 158.7° | 59.2° |
N24 | C32 | C31 | H12 | 39.2° | 178.1° |
N24 | C32 | H13 | H14 | 120.3° | 118.2° |
C20 | C15 | C16 | F22 | 179.9° | 179.7° |
C20 | C15 | C16 | C17 | 1.1° | 0.3° |
C15 | C20 | C19 | C18 | 0.2° | 0.6° |
C15 | C20 | C19 | H6 | 179.8° | 179.7° |
C16 | C15 | C20 | C19 | 0.7° | 0.6° |
C15 | C16 | F22 | C17 | 179.1° | 180.0° |
C15 | C16 | C17 | C18 | 0.5° | 0.0° |
C15 | C16 | C17 | H4 | 179.5° | 180.0° |
C20 | C19 | C18 | H6 | 180.0° | 179.7° |
C20 | C19 | C18 | C17 | 0.8° | 0.4° |
C20 | C19 | C18 | H5 | 179.2° | 179.7° |
C25 | C26 | C27 | H9 | 120.4° | 120.7° |
C25 | C26 | C27 | H10 | 120.4° | 120.8° |
C25 | C26 | C27 | C29 | 87.3° | 41.7° |
C25 | C26 | C27 | N34 | 151.8° | 162.6° |
C26 | C25 | H7 | H8 | 117.5° | 118.8° |
C25 | C26 | H9 | H10 | 118.9° | 118.7° |
C25 | C26 | C27 | H28 | 33.6° | 79.2° |
F22 | C16 | C17 | C18 | 179.6° | 180.0° |
F22 | C16 | C17 | H4 | 0.4° | 0.0° |
C32 | C31 | C29 | H11 | 120.3° | 120.6° |
C32 | C31 | C29 | H12 | 120.3° | 120.4° |
C32 | C31 | C29 | C27 | 60.1° | 77.2° |
C32 | C31 | C29 | F33 | 179.1° | 163.0° |
C32 | C31 | C29 | H30 | 60.0° | 42.6° |
C32 | C31 | H11 | H12 | 119.2° | 119.0° |
C31 | C32 | H13 | H14 | 120.3° | 118.5° |
C16 | C17 | C18 | C19 | 0.5° | 0.1° |
C16 | C17 | C18 | H4 | 180.0° | 179.9° |
C16 | C17 | C18 | H5 | 179.6° | 180.0° |
C31 | C29 | C27 | C26 | 75.4° | 92.2° |
C31 | C29 | C27 | F33 | 120.6° | 119.8° |
C31 | C29 | C27 | H30 | 119.9° | 119.9° |
C31 | C29 | C27 | N34 | 164.9° | 146.9° |
C31 | C29 | F33 | H30 | 119.8° | 120.4° |
C31 | C29 | C27 | H28 | 45.3° | 28.8° |
C29 | C31 | H11 | H12 | 119.2° | 119.0° |
C29 | C31 | C32 | H13 | 38.9° | 177.8° |
C29 | C31 | C32 | H14 | 159.1° | 59.4° |
C19 | C18 | C17 | H5 | 180.0° | 179.9° |
C19 | C18 | C17 | H4 | 179.5° | 180.0° |
C26 | C27 | C29 | N34 | 119.7° | 120.9° |
C26 | C27 | C29 | H28 | 120.7° | 120.9° |
C26 | C27 | N34 | H28 | 117.6° | 118.3° |
C26 | C27 | C29 | F33 | 164.0° | 148.0° |
C27 | C26 | C25 | H7 | 85.1° | 79.6° |
C27 | C26 | C25 | H8 | 156.5° | 161.6° |
C27 | C26 | H9 | H10 | 118.9° | 118.6° |
C26 | C27 | C29 | H30 | 44.5° | 27.8° |
C26 | C27 | N34 | H18 | 180.0° | 180.0° |
C26 | C27 | N34 | H19 | 60.0° | 56.0° |
C29 | C27 | N34 | H28 | 119.4° | 118.2° |
C27 | C29 | F33 | H30 | 118.5° | 120.3° |
C29 | C27 | C26 | H9 | 152.3° | 162.4° |
C29 | C27 | C26 | H10 | 33.0° | 79.0° |
C27 | C29 | C31 | H11 | 179.6° | 43.3° |
C27 | C29 | C31 | H12 | 60.1° | 162.3° |
C29 | C27 | N34 | H18 | 56.9° | 56.5° |
C29 | C27 | N34 | H19 | 176.9° | 179.5° |
N34 | C27 | C29 | F33 | 44.3° | 27.1° |
N34 | C27 | C26 | H9 | 31.4° | 76.6° |
N34 | C27 | C26 | H10 | 87.9° | 41.9° |
N34 | C27 | C29 | H30 | 75.2° | 93.2° |
C27 | N34 | H18 | H19 | 120.0° | 124.0° |
C17 | C18 | C19 | H6 | 179.2° | 179.9° |
F33 | C29 | C27 | H28 | 75.3° | 91.0° |
F33 | C29 | C31 | H11 | 60.7° | 76.5° |
F33 | C29 | C31 | H12 | 58.8° | 42.5° |
H1 | C1 | H2 | H3 | 119.9° | 120.0° |
H4 | C17 | C18 | H5 | 0.4° | 0.1° |
H5 | C18 | C19 | H6 | 0.8° | 0.0° |
H7 | C25 | C26 | H9 | 35.2° | 159.7° |
H7 | C25 | C26 | H10 | 154.5° | 41.2° |
H8 | C25 | C26 | H9 | 83.1° | 41.0° |
H8 | C25 | C26 | H10 | 36.1° | 77.6° |
H9 | C26 | C27 | H28 | 86.7° | 41.5° |
H10 | C26 | C27 | H28 | 154.0° | 160.0° |
H28 | C27 | C29 | H30 | 165.2° | 148.7° |
H28 | C27 | N34 | H18 | 62.4° | 61.7° |
H28 | C27 | N34 | H19 | 57.6° | 62.3° |
H30 | C29 | C31 | H11 | 60.3° | 163.2° |
H30 | C29 | C31 | H12 | 179.8° | 77.8° |
H11 | C31 | C32 | H13 | 81.4° | 61.6° |
H11 | C31 | C32 | H14 | 38.8° | 180.0° |
H12 | C31 | C32 | H13 | 159.1° | 57.4° |
H12 | C31 | C32 | H14 | 80.7° | 61.1° |