U70
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S33 | C32 | sing | 1.76Å | 1.75Å | Aromatic |
S33 | C28 | sing | 1.71Å | 1.71Å | Aromatic |
C32 | C30 | doub | 1.34Å | 1.33Å | Aromatic |
C22 | C21 | sing | 1.52Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C22 | C25 | sing | 1.54Å | 1.54Å | |
C21 | C25 | sing | 1.52Å | 1.54Å | |
C21 | C20 | sing | 1.52Å | 1.54Å | |
C24 | C23 | sing | 1.53Å | 1.51Å | |
C24 | N19 | sing | 1.47Å | 1.49Å | |
C28 | C25 | sing | 1.51Å | 1.52Å | |
C28 | N29 | doub | 1.29Å | 1.30Å | Aromatic |
C30 | C31 | sing | 1.51Å | 1.50Å | |
C30 | N29 | sing | 1.32Å | 1.32Å | Aromatic |
C25 | C26 | sing | 1.53Å | 1.55Å | |
C20 | N19 | sing | 1.47Å | 1.49Å | |
N19 | C15 | sing | 1.39Å | 1.41Å | |
C15 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
C15 | N14 | doub | 1.32Å | 1.36Å | Aromatic |
C16 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
C26 | N27 | sing | 1.47Å | 1.47Å | |
N17 | C18 | sing | 1.34Å | 1.34Å | Aromatic |
N14 | C13 | sing | 1.34Å | 1.35Å | Aromatic |
C18 | C13 | sing | 1.47Å | 1.42Å | Aromatic |
C18 | C9 | doub | 1.40Å | 1.45Å | Aromatic |
C13 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
N11 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C6 | sing | 1.48Å | 1.48Å | |
C9 | N10 | sing | 1.35Å | 1.30Å | Aromatic |
C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | CL8 | sing | 1.74Å | 1.73Å | |
C2 | CL1 | sing | 1.74Å | 1.72Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
N10 | H4 | sing | 0.97Å | 1.00Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C24 | H10 | sing | 1.09Å | 1.10Å | |
C31 | H11 | sing | 1.09Å | 1.10Å | |
C31 | H12 | sing | 1.09Å | 1.10Å | |
C31 | H13 | sing | 1.09Å | 1.10Å | |
C32 | H14 | sing | 1.08Å | 1.08Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
N27 | H20 | sing | 1.01Å | 1.00Å | |
N27 | H21 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C32 | S33 | C28 | 91.1° | 90.3° |
S33 | C32 | C30 | 107.7° | 107.9° |
S33 | C32 | H14 | 126.2° | 126.0° |
S33 | C28 | C25 | 124.8° | 124.9° |
S33 | C28 | N29 | 109.0° | 110.2° |
C32 | C30 | C31 | 121.1° | 122.7° |
C32 | C30 | N29 | 114.9° | 114.5° |
C30 | C32 | H14 | 126.2° | 126.1° |
C21 | C22 | C23 | 118.4° | 119.5° |
C21 | C22 | C25 | 60.3° | 59.7° |
C22 | C21 | C25 | 60.3° | 60.6° |
C22 | C21 | C20 | 118.9° | 119.3° |
C22 | C21 | H6 | 114.5° | 115.8° |
C21 | C22 | H17 | 115.0° | 117.5° |
C23 | C22 | C25 | 122.3° | 116.0° |
C22 | C23 | C24 | 107.2° | 109.6° |
C22 | C23 | H7 | 110.0° | 109.5° |
C22 | C23 | H8 | 110.0° | 109.5° |
C23 | C22 | H17 | 115.0° | 115.5° |
C22 | C25 | C21 | 59.3° | 59.7° |
C22 | C25 | C28 | 112.9° | 117.5° |
C22 | C25 | C26 | 121.9° | 117.5° |
C25 | C22 | H17 | 114.8° | 117.2° |
C25 | C21 | C20 | 123.8° | 119.6° |
C21 | C25 | C28 | 119.9° | 117.5° |
C21 | C25 | C26 | 118.9° | 117.5° |
C25 | C21 | H6 | 114.3° | 116.3° |
C21 | C20 | N19 | 113.2° | 110.4° |
C20 | C21 | H6 | 114.3° | 114.7° |
C21 | C20 | H15 | 108.5° | 109.3° |
C21 | C20 | H16 | 108.5° | 109.3° |
C23 | C24 | N19 | 105.9° | 108.6° |
C24 | C23 | H7 | 110.1° | 109.4° |
C24 | C23 | H8 | 110.1° | 109.4° |
C23 | C24 | H9 | 110.4° | 109.6° |
C23 | C24 | H10 | 110.4° | 109.6° |
C24 | N19 | C20 | 113.2° | 110.3° |
C24 | N19 | C15 | 122.9° | 111.0° |
N19 | C24 | H9 | 110.4° | 109.6° |
N19 | C24 | H10 | 110.4° | 109.6° |
C25 | C28 | N29 | 126.2° | 124.9° |
C28 | C25 | C26 | 113.5° | 115.6° |
C28 | N29 | C30 | 117.4° | 117.1° |
C31 | C30 | N29 | 124.0° | 122.7° |
C30 | C31 | H11 | 109.5° | 109.4° |
C30 | C31 | H12 | 109.5° | 109.5° |
C30 | C31 | H13 | 109.4° | 109.5° |
C25 | C26 | N27 | 112.5° | 109.4° |
C25 | C26 | H18 | 108.7° | 109.5° |
C25 | C26 | H19 | 108.7° | 109.5° |
C20 | N19 | C15 | 121.6° | 110.9° |
N19 | C20 | H15 | 108.5° | 109.3° |
N19 | C20 | H16 | 108.5° | 109.3° |
N19 | C15 | C16 | 123.3° | 119.3° |
N19 | C15 | N14 | 119.7° | 119.4° |
C16 | C15 | N14 | 117.0° | 121.3° |
C15 | C16 | N17 | 121.4° | 121.3° |
C15 | C16 | H5 | 119.3° | 119.3° |
C15 | N14 | C13 | 121.9° | 119.6° |
C16 | N17 | C18 | 120.8° | 119.8° |
N17 | C16 | H5 | 119.3° | 119.3° |
N27 | C26 | H18 | 108.7° | 109.5° |
N27 | C26 | H19 | 108.7° | 109.4° |
C26 | N27 | H20 | 109.5° | 111.0° |
C26 | N27 | H21 | 109.5° | 111.0° |
N17 | C18 | C13 | 120.0° | 119.2° |
N17 | C18 | C9 | 132.3° | 134.5° |
N14 | C13 | C18 | 119.0° | 118.8° |
N14 | C13 | N11 | 135.7° | 134.2° |
C13 | C18 | C9 | 107.7° | 106.3° |
C18 | C13 | N11 | 105.4° | 107.0° |
C18 | C9 | C6 | 123.3° | 126.2° |
C18 | C9 | N10 | 106.6° | 107.5° |
C13 | N11 | N10 | 109.8° | 109.3° |
C4 | C5 | C6 | 121.3° | 119.9° |
C5 | C4 | C3 | 120.0° | 120.2° |
C5 | C4 | H2 | 120.0° | 119.9° |
C4 | C5 | H3 | 119.3° | 120.1° |
C5 | C6 | C9 | 118.2° | 120.1° |
C5 | C6 | C7 | 118.6° | 119.7° |
C6 | C5 | H3 | 119.4° | 120.1° |
C4 | C3 | C2 | 118.7° | 120.3° |
C4 | C3 | H1 | 120.6° | 119.8° |
C3 | C4 | H2 | 120.0° | 119.9° |
N11 | N10 | C9 | 110.6° | 109.9° |
N11 | N10 | H4 | 124.7° | 125.1° |
C6 | C9 | N10 | 130.2° | 126.3° |
C9 | C6 | C7 | 123.2° | 120.1° |
C9 | N10 | H4 | 124.7° | 125.0° |
C6 | C7 | C2 | 119.5° | 119.8° |
C6 | C7 | CL8 | 120.4° | 120.1° |
C3 | C2 | C7 | 122.0° | 120.1° |
C3 | C2 | CL1 | 119.2° | 120.0° |
C2 | C3 | H1 | 120.7° | 119.8° |
C2 | C7 | CL8 | 120.1° | 120.1° |
C7 | C2 | CL1 | 118.7° | 119.9° |
H7 | C23 | H8 | 109.4° | 109.5° |
H9 | C24 | H10 | 109.4° | 109.8° |
H11 | C31 | H12 | 109.4° | 109.5° |
H11 | C31 | H13 | 109.5° | 109.5° |
H12 | C31 | H13 | 109.5° | 109.5° |
H15 | C20 | H16 | 109.5° | 109.2° |
H18 | C26 | H19 | 109.5° | 109.5° |
H20 | N27 | H21 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S33 | C32 | C30 | H14 | 180.0° | 180.0° |
C32 | S33 | C28 | C25 | 179.8° | 179.9° |
C32 | S33 | C28 | N29 | 0.2° | 0.1° |
S33 | C32 | C30 | C31 | 179.7° | 180.0° |
S33 | C32 | C30 | N29 | 0.2° | 0.2° |
C28 | S33 | C32 | C30 | 0.3° | 0.2° |
S33 | C28 | C25 | C22 | 39.9° | 4.8° |
S33 | C28 | C25 | C21 | 26.9° | 63.5° |
S33 | C28 | C25 | N29 | 179.5° | 179.9° |
S33 | C28 | N29 | C30 | 0.2° | 0.1° |
S33 | C28 | C25 | C26 | 176.0° | 150.7° |
C28 | S33 | C32 | H14 | 179.8° | 179.8° |
C32 | C30 | N29 | C28 | 0.1° | 0.2° |
C32 | C30 | C31 | N29 | 179.4° | 179.8° |
C32 | C30 | C31 | H11 | 179.4° | 89.7° |
C32 | C30 | C31 | H12 | 59.4° | 30.3° |
C32 | C30 | C31 | H13 | 60.6° | 150.3° |
C21 | C22 | C23 | C25 | 71.1° | 68.4° |
C21 | C22 | C23 | H17 | 141.5° | 148.9° |
C21 | C22 | C25 | H17 | 105.9° | 107.5° |
C22 | C21 | C25 | C20 | 106.7° | 109.0° |
C22 | C21 | C25 | H6 | 105.5° | 106.1° |
C22 | C21 | C20 | H6 | 140.4° | 143.8° |
C21 | C22 | C23 | C24 | 34.5° | 20.7° |
C22 | C21 | C25 | C28 | 100.5° | 107.4° |
C21 | C22 | C25 | C26 | 107.1° | 107.4° |
C22 | C21 | C20 | N19 | 1.3° | 21.3° |
C21 | C22 | C23 | H7 | 85.1° | 140.8° |
C21 | C22 | C23 | H8 | 154.2° | 99.2° |
C22 | C21 | C20 | H15 | 119.2° | 99.0° |
C22 | C21 | C20 | H16 | 121.9° | 141.6° |
C23 | C22 | C25 | H17 | 147.5° | 142.1° |
C23 | C22 | C21 | C20 | 1.6° | 4.9° |
C22 | C23 | C24 | H7 | 119.6° | 120.1° |
C22 | C23 | C24 | H8 | 119.6° | 120.0° |
C22 | C23 | C24 | N19 | 68.0° | 54.1° |
C23 | C22 | C25 | C28 | 141.1° | 142.1° |
C23 | C22 | C25 | C26 | 0.4° | 3.1° |
C23 | C22 | C21 | H6 | 141.9° | 148.3° |
C22 | C23 | H7 | H8 | 121.0° | 120.0° |
C22 | C23 | C24 | H9 | 172.6° | 173.8° |
C22 | C23 | C24 | H10 | 51.5° | 65.6° |
C25 | C22 | C23 | C24 | 105.6° | 89.1° |
C22 | C25 | C28 | C26 | 144.1° | 145.9° |
C22 | C25 | C28 | N29 | 139.7° | 175.2° |
C22 | C25 | C26 | N27 | 69.8° | 106.5° |
C25 | C22 | C23 | H7 | 14.0° | 150.9° |
C25 | C22 | C23 | H8 | 134.7° | 30.9° |
C22 | C25 | C26 | H18 | 50.6° | 13.5° |
C22 | C25 | C26 | H19 | 169.8° | 133.6° |
C25 | C21 | C20 | H6 | 147.8° | 145.4° |
C21 | C25 | C28 | C26 | 149.2° | 145.8° |
C21 | C25 | C28 | N29 | 153.6° | 116.4° |
C25 | C21 | C20 | N19 | 70.5° | 49.5° |
C21 | C25 | C26 | N27 | 139.8° | 174.8° |
C25 | C21 | C20 | H15 | 168.9° | 169.8° |
C25 | C21 | C20 | H16 | 50.0° | 70.8° |
C21 | C25 | C26 | H18 | 19.4° | 54.8° |
C21 | C25 | C26 | H19 | 99.7° | 65.3° |
C21 | C20 | N19 | C24 | 36.4° | 56.4° |
C20 | C21 | C25 | C28 | 152.8° | 143.6° |
C20 | C21 | C25 | C26 | 5.3° | 1.5° |
C21 | C20 | N19 | H15 | 120.6° | 120.3° |
C21 | C20 | N19 | H16 | 120.5° | 120.3° |
C21 | C20 | N19 | C15 | 160.4° | 179.8° |
C21 | C20 | H15 | H16 | 118.3° | 119.5° |
C20 | C21 | C22 | H17 | 139.9° | 143.4° |
C23 | C24 | N19 | H9 | 119.4° | 119.8° |
C23 | C24 | N19 | H10 | 119.4° | 119.7° |
C23 | C24 | N19 | C20 | 72.3° | 76.1° |
C23 | C24 | N19 | C15 | 124.7° | 160.4° |
C24 | C23 | H7 | H8 | 121.1° | 119.9° |
C23 | C24 | H9 | H10 | 121.6° | 120.5° |
C24 | C23 | C22 | H17 | 107.0° | 128.2° |
C24 | N19 | C20 | C15 | 163.2° | 123.5° |
C24 | N19 | C15 | C16 | 7.9° | 56.1° |
C24 | N19 | C15 | N14 | 171.4° | 124.1° |
N19 | C24 | C23 | H7 | 51.7° | 174.2° |
N19 | C24 | C23 | H8 | 172.4° | 65.9° |
N19 | C24 | H9 | H10 | 121.7° | 120.4° |
C24 | N19 | C20 | H15 | 84.2° | 63.9° |
C24 | N19 | C20 | H16 | 156.9° | 176.6° |
C25 | C28 | N29 | C30 | 179.8° | 180.0° |
C28 | C25 | C26 | N27 | 70.7° | 39.4° |
C28 | C25 | C21 | H6 | 5.0° | 1.3° |
C28 | C25 | C22 | H17 | 6.4° | 0.1° |
C28 | C25 | C26 | H18 | 168.9° | 159.4° |
C28 | C25 | C26 | H19 | 49.8° | 80.5° |
C28 | N29 | C30 | C31 | 179.5° | 180.0° |
N29 | C28 | C25 | C26 | 4.4° | 29.4° |
C30 | C31 | H11 | H12 | 120.0° | 120.0° |
C30 | C31 | H11 | H13 | 120.0° | 120.0° |
C30 | C31 | H12 | H13 | 120.0° | 120.0° |
C31 | C30 | C32 | H14 | 0.3° | 0.0° |
N29 | C30 | C31 | H11 | 0.0° | 90.1° |
N29 | C30 | C31 | H12 | 120.0° | 150.0° |
N29 | C30 | C31 | H13 | 120.0° | 29.9° |
N29 | C30 | C32 | H14 | 179.8° | 179.8° |
C25 | C26 | N27 | H18 | 120.4° | 120.0° |
C25 | C26 | N27 | H19 | 120.5° | 120.0° |
C26 | C25 | C21 | H6 | 142.5° | 146.5° |
C26 | C25 | C22 | H17 | 147.1° | 145.1° |
C25 | C26 | H18 | H19 | 118.6° | 120.1° |
C25 | C26 | N27 | H20 | 180.0° | 65.6° |
C25 | C26 | N27 | H21 | 60.0° | 170.5° |
C20 | N19 | C15 | C16 | 153.6° | 179.2° |
C20 | N19 | C15 | N14 | 27.0° | 1.0° |
N19 | C20 | C21 | H6 | 141.7° | 165.1° |
C20 | N19 | C24 | H9 | 168.2° | 164.1° |
C20 | N19 | C24 | H10 | 47.1° | 43.6° |
N19 | C20 | H15 | H16 | 118.3° | 119.5° |
N19 | C15 | C16 | N14 | 179.4° | 179.8° |
N19 | C15 | C16 | N17 | 179.5° | 180.0° |
N19 | C15 | N14 | C13 | 179.7° | 179.9° |
N19 | C15 | C16 | H5 | 0.5° | 0.2° |
C15 | N19 | C24 | H9 | 5.2° | 40.7° |
C15 | N19 | C24 | H10 | 115.9° | 79.8° |
C15 | N19 | C20 | H15 | 79.1° | 59.5° |
C15 | N19 | C20 | H16 | 39.8° | 59.9° |
C15 | C16 | N17 | H5 | 180.0° | 179.8° |
C15 | C16 | N17 | C18 | 0.9° | 0.2° |
C16 | C15 | N14 | C13 | 1.0° | 0.1° |
N14 | C15 | C16 | N17 | 1.2° | 0.2° |
C15 | N14 | C13 | C18 | 0.5° | 0.0° |
C15 | N14 | C13 | N11 | 179.9° | 179.9° |
N14 | C15 | C16 | H5 | 178.8° | 180.0° |
C16 | N17 | C18 | C13 | 0.4° | 0.1° |
C16 | N17 | C18 | C9 | 179.6° | 180.0° |
N27 | C26 | H18 | H19 | 118.6° | 120.0° |
C26 | N27 | H20 | H21 | 120.0° | 123.9° |
N17 | C18 | C13 | N14 | 0.2° | 0.0° |
N17 | C18 | C13 | C9 | 180.0° | 180.0° |
N17 | C18 | C13 | N11 | 179.9° | 180.0° |
N17 | C18 | C9 | C6 | 1.6° | 0.2° |
N17 | C18 | C9 | N10 | 179.8° | 179.8° |
C18 | N17 | C16 | H5 | 179.1° | 180.0° |
N14 | C13 | C18 | N11 | 179.7° | 180.0° |
N14 | C13 | C18 | C9 | 179.8° | 180.0° |
N14 | C13 | N11 | N10 | 179.6° | 179.8° |
C18 | C13 | N11 | N10 | 0.0° | 0.2° |
C13 | C18 | C9 | C6 | 178.5° | 179.8° |
C13 | C18 | C9 | N10 | 0.2° | 0.2° |
C9 | C18 | C13 | N11 | 0.1° | 0.0° |
C18 | C9 | C6 | C5 | 49.2° | 115.0° |
C18 | C9 | N10 | N11 | 0.2° | 0.3° |
C18 | C9 | C6 | N10 | 178.3° | 180.0° |
C18 | C9 | C6 | C7 | 129.9° | 65.3° |
C18 | C9 | N10 | H4 | 179.8° | 179.9° |
C13 | N11 | N10 | C9 | 0.2° | 0.3° |
C13 | N11 | N10 | H4 | 179.9° | 180.0° |
C4 | C5 | C6 | H3 | 180.0° | 179.9° |
C5 | C4 | C3 | H2 | 180.0° | 180.0° |
C4 | C5 | C6 | C9 | 179.6° | 180.0° |
C4 | C5 | C6 | C7 | 0.5° | 0.3° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | H1 | 179.9° | 180.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.0° |
C5 | C6 | C9 | C7 | 179.1° | 179.7° |
C5 | C6 | C9 | N10 | 129.2° | 65.0° |
C5 | C6 | C7 | C2 | 0.7° | 0.5° |
C5 | C6 | C7 | CL8 | 179.7° | 180.0° |
C6 | C5 | C4 | H2 | 179.9° | 180.0° |
C4 | C3 | C2 | H1 | 180.0° | 180.0° |
C4 | C3 | C2 | C7 | 0.1° | 0.3° |
C4 | C3 | C2 | CL1 | 179.6° | 180.0° |
C3 | C4 | C5 | H3 | 179.9° | 179.9° |
N11 | N10 | C9 | C6 | 178.3° | 179.7° |
N11 | N10 | C9 | H4 | 180.0° | 179.7° |
C9 | C6 | C7 | C2 | 179.7° | 179.7° |
C9 | C6 | C7 | CL8 | 1.2° | 0.2° |
C9 | C6 | C5 | H3 | 0.4° | 0.1° |
C6 | C9 | N10 | H4 | 1.6° | 0.0° |
N10 | C9 | C6 | C7 | 51.7° | 114.8° |
C6 | C7 | C2 | C3 | 0.5° | 0.5° |
C6 | C7 | C2 | CL8 | 179.0° | 179.5° |
C6 | C7 | C2 | CL1 | 180.0° | 179.7° |
C7 | C6 | C5 | H3 | 179.5° | 179.8° |
C3 | C2 | C7 | CL1 | 179.5° | 179.7° |
C3 | C2 | C7 | CL8 | 179.5° | 180.0° |
C2 | C3 | C4 | H2 | 179.9° | 180.0° |
C7 | C2 | C3 | H1 | 179.9° | 179.8° |
CL8 | C7 | C2 | CL1 | 1.0° | 0.2° |
CL1 | C2 | C3 | H1 | 0.4° | 0.0° |
H1 | C3 | C4 | H2 | 0.1° | 0.0° |
H2 | C4 | C5 | H3 | 0.1° | 0.1° |
H6 | C21 | C20 | H15 | 21.2° | 44.8° |
H6 | C21 | C20 | H16 | 97.7° | 74.6° |
H6 | C21 | C22 | H17 | 0.4° | 0.1° |
H7 | C23 | C24 | H9 | 67.8° | 66.1° |
H7 | C23 | C24 | H10 | 171.1° | 54.5° |
H7 | C23 | C22 | H17 | 133.4° | 8.1° |
H8 | C23 | C24 | H9 | 52.9° | 53.8° |
H8 | C23 | C24 | H10 | 68.2° | 174.4° |
H8 | C23 | C22 | H17 | 12.7° | 111.9° |
H11 | C31 | H12 | H13 | 120.0° | 120.0° |
H18 | C26 | N27 | H20 | 59.6° | 54.4° |
H18 | C26 | N27 | H21 | 179.5° | 69.5° |
H19 | C26 | N27 | H20 | 59.5° | 174.4° |
H19 | C26 | N27 | H21 | 60.4° | 50.5° |