53U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C16 | sing | 1.51Å | 1.53Å | |
N1 | C2 | sing | 1.47Å | 1.48Å | |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C3 | O1 | doub | 1.21Å | 1.25Å | |
C3 | N2 | sing | 1.35Å | 1.35Å | |
N2 | C4 | sing | 1.47Å | 1.48Å | |
N2 | C7 | sing | 1.47Å | 1.46Å | |
C4 | C5 | sing | 1.55Å | 1.55Å | |
C5 | C6 | sing | 1.55Å | 1.54Å | |
C6 | C7 | sing | 1.54Å | 1.56Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C8 | N3 | sing | 1.35Å | 1.34Å | |
C8 | O2 | doub | 1.21Å | 1.23Å | |
N3 | C9 | sing | 1.46Å | 1.47Å | |
C9 | C10 | sing | 1.51Å | 1.54Å | |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
N1 | HN1 | sing | 1.01Å | 1.00Å | |
N1 | HN1A | sing | 1.01Å | 1.00Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C16 | 115.1° | 109.5° |
C1 | C2 | N1 | 108.0° | 109.5° |
C1 | C2 | C3 | 110.6° | 109.5° |
C2 | C1 | H1 | 107.6° | 109.4° |
C2 | C1 | H1A | 107.7° | 109.5° |
C1 | C2 | H2 | 110.1° | 109.5° |
C1 | C16 | C17 | 121.9° | 120.0° |
C1 | C16 | C21 | 119.6° | 120.0° |
C16 | C1 | H1 | 107.6° | 109.5° |
C16 | C1 | H1A | 107.6° | 109.5° |
N1 | C2 | C3 | 110.7° | 109.5° |
C2 | N1 | HN1 | 109.5° | 111.0° |
C2 | N1 | HN1A | 109.4° | 111.0° |
N1 | C2 | H2 | 110.1° | 109.5° |
C2 | C3 | O1 | 118.0° | 120.0° |
C2 | C3 | N2 | 120.0° | 120.0° |
C3 | C2 | H2 | 107.4° | 109.5° |
O1 | C3 | N2 | 122.0° | 120.1° |
C3 | N2 | C4 | 123.9° | 125.7° |
C3 | N2 | C7 | 119.1° | 125.6° |
C4 | N2 | C7 | 117.0° | 108.7° |
N2 | C4 | C5 | 98.1° | 104.8° |
N2 | C4 | H4 | 113.4° | 110.3° |
N2 | C4 | H4A | 113.5° | 110.4° |
N2 | C7 | C6 | 99.2° | 107.3° |
N2 | C7 | C8 | 108.7° | 109.9° |
N2 | C7 | H7 | 115.0° | 109.9° |
C4 | C5 | C6 | 103.1° | 101.6° |
C5 | C4 | H4 | 113.5° | 110.4° |
C5 | C4 | H4A | 113.5° | 110.4° |
C4 | C5 | H5 | 111.6° | 111.0° |
C4 | C5 | H5A | 111.7° | 111.0° |
C5 | C6 | C7 | 101.5° | 103.0° |
C6 | C5 | H5 | 111.7° | 111.0° |
C6 | C5 | H5A | 111.6° | 111.0° |
C5 | C6 | H6 | 112.2° | 110.7° |
C5 | C6 | H6A | 112.2° | 110.7° |
C6 | C7 | C8 | 105.5° | 110.0° |
C7 | C6 | H6 | 112.2° | 110.9° |
C7 | C6 | H6A | 112.2° | 110.5° |
C6 | C7 | H7 | 117.8° | 109.8° |
C7 | C8 | N3 | 116.0° | 120.0° |
C7 | C8 | O2 | 114.9° | 120.0° |
C8 | C7 | H7 | 109.6° | 110.0° |
N3 | C8 | O2 | 129.0° | 120.0° |
C8 | N3 | C9 | 116.0° | 120.0° |
C8 | N3 | HN3 | 122.0° | 120.0° |
N3 | C9 | C10 | 109.0° | 109.5° |
C9 | N3 | HN3 | 122.0° | 120.0° |
N3 | C9 | H9 | 109.6° | 109.5° |
N3 | C9 | H9A | 109.6° | 109.5° |
C9 | C10 | C11 | 119.1° | 120.0° |
C9 | C10 | C15 | 120.8° | 120.0° |
C10 | C9 | H9 | 109.6° | 109.4° |
C10 | C9 | H9A | 109.6° | 109.5° |
C11 | C10 | C15 | 120.1° | 120.0° |
C10 | C11 | C12 | 119.6° | 120.0° |
C10 | C11 | H11 | 120.2° | 120.0° |
C10 | C15 | C14 | 120.5° | 120.0° |
C10 | C15 | H15 | 119.7° | 120.1° |
C11 | C12 | C13 | 121.0° | 120.0° |
C12 | C11 | H11 | 120.2° | 120.0° |
C11 | C12 | H12 | 119.5° | 120.0° |
C12 | C13 | C14 | 119.0° | 120.0° |
C13 | C12 | H12 | 119.5° | 120.0° |
C12 | C13 | H13 | 120.5° | 120.0° |
C13 | C14 | C15 | 119.8° | 120.0° |
C14 | C13 | H13 | 120.5° | 120.0° |
C13 | C14 | H14 | 120.1° | 120.0° |
C15 | C14 | H14 | 120.1° | 120.0° |
C14 | C15 | H15 | 119.7° | 119.9° |
C17 | C16 | C21 | 118.4° | 120.0° |
C16 | C17 | C18 | 121.3° | 120.0° |
C16 | C17 | H17 | 119.3° | 120.0° |
C16 | C21 | C20 | 120.4° | 120.0° |
C16 | C21 | H21 | 119.8° | 120.0° |
C17 | C18 | C19 | 119.1° | 120.0° |
C18 | C17 | H17 | 119.4° | 120.1° |
C17 | C18 | H18 | 120.4° | 119.9° |
C18 | C19 | C20 | 119.7° | 120.0° |
C19 | C18 | H18 | 120.4° | 120.1° |
C18 | C19 | H19 | 120.1° | 120.0° |
C19 | C20 | C21 | 120.9° | 120.0° |
C20 | C19 | H19 | 120.2° | 120.0° |
C19 | C20 | H20 | 119.5° | 120.0° |
C21 | C20 | H20 | 119.5° | 120.0° |
C20 | C21 | H21 | 119.8° | 120.0° |
H1 | C1 | H1A | 111.2° | 109.4° |
HN1 | N1 | HN1A | 109.4° | 111.0° |
H4 | C4 | H4A | 105.2° | 110.5° |
H5 | C5 | H5A | 107.2° | 110.9° |
H6 | C6 | H6A | 106.6° | 110.8° |
H9 | C9 | H9A | 109.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C16 | H1 | 120.0° | 120.0° |
C2 | C1 | C16 | H1A | 120.0° | 120.0° |
C1 | C2 | N1 | C3 | 121.2° | 120.0° |
C1 | C2 | N1 | H2 | 120.2° | 120.0° |
C1 | C2 | C3 | H2 | 120.2° | 120.0° |
C1 | C2 | C3 | O1 | 68.7° | 100.0° |
C1 | C2 | C3 | N2 | 110.5° | 80.0° |
C2 | C1 | C16 | C17 | 56.3° | 90.0° |
C2 | C1 | C16 | C21 | 123.7° | 90.3° |
C2 | C1 | H1 | H1A | 117.7° | 120.0° |
C1 | C2 | N1 | HN1 | 180.0° | 60.0° |
C1 | C2 | N1 | HN1A | 60.0° | 176.1° |
C16 | C1 | C2 | N1 | 169.6° | 65.0° |
C16 | C1 | C2 | C3 | 69.1° | 175.0° |
C1 | C16 | C17 | C21 | 180.0° | 179.7° |
C1 | C16 | C17 | C18 | 180.0° | 180.0° |
C1 | C16 | C21 | C20 | 180.0° | 179.8° |
C16 | C1 | H1 | H1A | 117.7° | 120.0° |
C16 | C1 | C2 | H2 | 49.5° | 55.0° |
C1 | C16 | C17 | H17 | 0.0° | 0.0° |
C1 | C16 | C21 | H21 | 0.0° | 0.0° |
N1 | C2 | C3 | H2 | 120.2° | 120.0° |
N1 | C2 | C3 | O1 | 50.9° | 20.0° |
N1 | C2 | C3 | N2 | 129.8° | 160.0° |
N1 | C2 | C1 | H1 | 70.3° | 175.0° |
N1 | C2 | C1 | H1A | 49.7° | 55.0° |
C2 | N1 | HN1 | HN1A | 120.0° | 123.9° |
C2 | C3 | O1 | N2 | 179.3° | 180.0° |
C2 | C3 | N2 | C4 | 0.3° | 0.0° |
C2 | C3 | N2 | C7 | 178.9° | 179.7° |
C3 | C2 | C1 | H1 | 50.9° | 55.0° |
C3 | C2 | C1 | H1A | 170.9° | 64.9° |
C3 | C2 | N1 | HN1 | 58.8° | 60.0° |
C3 | C2 | N1 | HN1A | 178.8° | 64.0° |
O1 | C3 | N2 | C4 | 178.9° | 179.9° |
O1 | C3 | N2 | C7 | 0.4° | 0.2° |
O1 | C3 | C2 | H2 | 171.1° | 140.0° |
C3 | N2 | C4 | C7 | 178.6° | 179.7° |
C3 | N2 | C4 | C5 | 164.2° | 155.9° |
C3 | N2 | C7 | C6 | 167.9° | 178.8° |
C3 | N2 | C7 | C8 | 57.9° | 61.6° |
N2 | C3 | C2 | H2 | 9.6° | 40.0° |
C3 | N2 | C4 | H4 | 44.2° | 37.1° |
C3 | N2 | C4 | H4A | 75.8° | 85.3° |
C3 | N2 | C7 | H7 | 65.4° | 59.5° |
N2 | C4 | C5 | H4 | 120.0° | 118.8° |
N2 | C4 | C5 | H4A | 120.0° | 118.8° |
N2 | C4 | C5 | C6 | 36.6° | 37.0° |
C4 | N2 | C7 | C6 | 13.5° | 1.4° |
C4 | N2 | C7 | C8 | 123.5° | 118.1° |
N2 | C4 | H4 | H4A | 124.6° | 122.3° |
N2 | C4 | C5 | H5 | 83.4° | 81.0° |
N2 | C4 | C5 | H5A | 156.6° | 155.1° |
C4 | N2 | C7 | H7 | 113.2° | 120.7° |
C7 | N2 | C4 | C5 | 14.3° | 24.4° |
N2 | C7 | C6 | C5 | 35.7° | 21.8° |
N2 | C7 | C6 | C8 | 112.5° | 119.5° |
N2 | C7 | C6 | H7 | 124.8° | 119.4° |
N2 | C7 | C8 | H7 | 126.5° | 121.1° |
N2 | C7 | C8 | N3 | 141.2° | 180.0° |
N2 | C7 | C8 | O2 | 39.8° | 0.0° |
C7 | N2 | C4 | H4 | 134.3° | 143.2° |
C7 | N2 | C4 | H4A | 105.7° | 94.4° |
N2 | C7 | C6 | H6 | 155.7° | 140.3° |
N2 | C7 | C6 | H6A | 84.3° | 96.4° |
C4 | C5 | C6 | H5 | 120.0° | 118.1° |
C4 | C5 | C6 | H5A | 120.0° | 118.1° |
C4 | C5 | C6 | C7 | 46.8° | 35.3° |
C5 | C4 | H4 | H4A | 124.6° | 122.3° |
C4 | C5 | H5 | H5A | 122.6° | 123.9° |
C4 | C5 | C6 | H6 | 166.8° | 153.9° |
C4 | C5 | C6 | H6A | 73.2° | 82.8° |
C5 | C6 | C7 | H6 | 120.0° | 118.4° |
C5 | C6 | C7 | H6A | 120.0° | 118.2° |
C5 | C6 | C7 | C8 | 148.2° | 141.3° |
C6 | C5 | C4 | H4 | 156.6° | 155.8° |
C6 | C5 | C4 | H4A | 83.4° | 81.8° |
C6 | C5 | H5 | H5A | 122.6° | 123.8° |
C5 | C6 | H6 | H6A | 123.2° | 123.2° |
C5 | C6 | C7 | H7 | 89.1° | 97.5° |
C6 | C7 | C8 | H7 | 127.8° | 121.0° |
C6 | C7 | C8 | N3 | 113.1° | 62.1° |
C6 | C7 | C8 | O2 | 65.8° | 117.9° |
C7 | C6 | C5 | H5 | 73.2° | 82.8° |
C7 | C6 | C5 | H5A | 166.8° | 153.4° |
C7 | C6 | H6 | H6A | 123.2° | 123.1° |
C7 | C8 | N3 | O2 | 178.8° | 180.0° |
C7 | C8 | N3 | C9 | 173.5° | 180.0° |
C8 | C7 | C6 | H6 | 91.8° | 100.2° |
C8 | C7 | C6 | H6A | 28.2° | 23.1° |
C7 | C8 | N3 | HN3 | 6.5° | 0.0° |
C8 | N3 | C9 | HN3 | 180.0° | 180.0° |
C8 | N3 | C9 | C10 | 109.3° | 180.0° |
N3 | C8 | C7 | H7 | 14.7° | 58.9° |
C8 | N3 | C9 | H9 | 130.8° | 60.0° |
C8 | N3 | C9 | H9A | 10.7° | 60.0° |
O2 | C8 | N3 | C9 | 5.3° | 0.0° |
O2 | C8 | C7 | H7 | 166.3° | 121.1° |
O2 | C8 | N3 | HN3 | 174.7° | 180.0° |
N3 | C9 | C10 | H9 | 120.0° | 120.0° |
N3 | C9 | C10 | H9A | 120.0° | 120.0° |
N3 | C9 | C10 | C11 | 73.9° | 90.0° |
N3 | C9 | C10 | C15 | 106.1° | 90.2° |
N3 | C9 | H9 | H9A | 120.2° | 120.0° |
C9 | C10 | C11 | C15 | 180.0° | 179.8° |
C9 | C10 | C11 | C12 | 180.0° | 180.0° |
C9 | C10 | C15 | C14 | 180.0° | 179.8° |
C10 | C9 | N3 | HN3 | 70.7° | 0.0° |
C10 | C9 | H9 | H9A | 120.2° | 119.9° |
C9 | C10 | C11 | H11 | 0.1° | 0.0° |
C9 | C10 | C15 | H15 | 0.0° | 0.1° |
C10 | C11 | C12 | H11 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C11 | C10 | C15 | C14 | 0.0° | 0.4° |
C11 | C10 | C9 | H9 | 46.1° | 30.1° |
C11 | C10 | C9 | H9A | 166.1° | 150.0° |
C10 | C11 | C12 | H12 | 179.9° | 180.0° |
C11 | C10 | C15 | H15 | 180.0° | 179.7° |
C15 | C10 | C11 | C12 | 0.0° | 0.3° |
C10 | C15 | C14 | C13 | 0.0° | 0.4° |
C10 | C15 | C14 | H15 | 180.0° | 179.8° |
C15 | C10 | C9 | H9 | 133.9° | 149.7° |
C15 | C10 | C9 | H9A | 13.9° | 29.8° |
C15 | C10 | C11 | H11 | 180.0° | 179.8° |
C10 | C15 | C14 | H14 | 179.9° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C13 | H13 | 179.9° | 180.0° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.1° |
C13 | C12 | C11 | H11 | 179.9° | 180.0° |
C12 | C13 | C14 | H14 | 179.9° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C14 | C13 | C12 | H12 | 179.9° | 180.0° |
C13 | C14 | C15 | H15 | 180.0° | 179.8° |
C15 | C14 | C13 | H13 | 179.9° | 179.8° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.1° | 0.0° |
C17 | C16 | C21 | C20 | 0.0° | 0.5° |
C17 | C16 | C1 | H1 | 176.3° | 30.0° |
C17 | C16 | C1 | H1A | 63.7° | 150.0° |
C16 | C17 | C18 | H18 | 179.9° | 180.0° |
C17 | C16 | C21 | H21 | 180.0° | 179.7° |
C21 | C16 | C17 | C18 | 0.1° | 0.3° |
C16 | C21 | C20 | C19 | 0.0° | 0.4° |
C16 | C21 | C20 | H21 | 180.0° | 179.8° |
C21 | C16 | C1 | H1 | 3.7° | 149.7° |
C21 | C16 | C1 | H1A | 116.3° | 29.7° |
C21 | C16 | C17 | H17 | 179.9° | 179.7° |
C16 | C21 | C20 | H20 | 180.0° | 179.7° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.0° |
C17 | C18 | C19 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.0° | 0.2° |
C19 | C18 | C17 | H17 | 179.9° | 180.0° |
C18 | C19 | C20 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.8° |
C20 | C19 | C18 | H18 | 180.0° | 180.0° |
C19 | C20 | C21 | H21 | 180.0° | 179.8° |
C21 | C20 | C19 | H19 | 180.0° | 179.8° |
H1 | C1 | C2 | H2 | 169.5° | 65.0° |
H1A | C1 | C2 | H2 | 70.5° | 175.0° |
HN1 | N1 | C2 | H2 | 59.8° | 180.0° |
HN1A | N1 | C2 | H2 | 60.2° | 56.1° |
H4 | C4 | C5 | H5 | 36.6° | 37.7° |
H4 | C4 | C5 | H5A | 83.4° | 86.1° |
H4A | C4 | C5 | H5 | 156.6° | 160.1° |
H4A | C4 | C5 | H5A | 36.6° | 36.3° |
H5 | C5 | C6 | H6 | 46.8° | 35.7° |
H5 | C5 | C6 | H6A | 166.8° | 159.1° |
H5A | C5 | C6 | H6 | 73.3° | 88.0° |
H5A | C5 | C6 | H6A | 46.8° | 35.3° |
H6 | C6 | C7 | H7 | 30.9° | 20.9° |
H6A | C6 | C7 | H7 | 150.9° | 144.2° |
HN3 | N3 | C9 | H9 | 49.3° | 120.0° |
HN3 | N3 | C9 | H9A | 169.3° | 120.0° |
H11 | C11 | C12 | H12 | 0.1° | 0.0° |
H12 | C12 | C13 | H13 | 0.1° | 0.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
H14 | C14 | C15 | H15 | 0.1° | 0.1° |
H17 | C17 | C18 | H18 | 0.1° | 0.0° |
H18 | C18 | C19 | H19 | 0.1° | 0.0° |
H19 | C19 | C20 | H20 | 0.0° | 0.1° |
H20 | C20 | C21 | H21 | 0.0° | 0.1° |