K73
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C6 | doub | 1.21Å | 1.24Å | |
C8 | C9 | sing | 1.55Å | 1.53Å | |
C8 | C7 | sing | 1.55Å | 1.53Å | |
C5 | N1 | sing | 1.46Å | 1.46Å | |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C9 | C10 | sing | 1.54Å | 1.51Å | |
C6 | N1 | sing | 1.35Å | 1.33Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C10 | N2 | sing | 1.47Å | 1.47Å | |
C7 | N2 | sing | 1.47Å | 1.47Å | |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | C11 | sing | 1.35Å | 1.34Å | |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | O1 | doub | 1.21Å | 1.23Å | |
C11 | C12 | sing | 1.51Å | 1.55Å | |
C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
N3 | C12 | sing | 1.47Å | 1.48Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C1 | C | sing | 1.51Å | 1.50Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
N | C | sing | 1.47Å | 1.44Å | |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
C2 | H16 | sing | 1.08Å | 1.08Å | |
C20 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.08Å | 1.08Å | |
C3 | H19 | sing | 1.08Å | 1.08Å | |
C5 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.09Å | 1.10Å | |
C7 | H22 | sing | 1.09Å | 1.10Å | |
C8 | H23 | sing | 1.09Å | 1.10Å | |
C8 | H24 | sing | 1.09Å | 1.10Å | |
C9 | H25 | sing | 1.09Å | 1.10Å | |
C9 | H26 | sing | 1.09Å | 1.10Å | |
N1 | H27 | sing | 0.97Å | 1.00Å | |
N3 | H28 | sing | 1.01Å | 1.00Å | |
N3 | H29 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C6 | N1 | 123.2° | 120.0° |
O | C6 | C7 | 120.5° | 119.9° |
C9 | C8 | C7 | 104.8° | 101.6° |
C8 | C9 | C10 | 104.4° | 102.9° |
C9 | C8 | H23 | 110.6° | 111.0° |
C9 | C8 | H24 | 110.6° | 111.0° |
C8 | C9 | H25 | 110.7° | 110.8° |
C8 | C9 | H26 | 110.7° | 110.7° |
C8 | C7 | C6 | 110.6° | 110.4° |
C8 | C7 | N2 | 103.7° | 104.8° |
C8 | C7 | H22 | 110.2° | 110.4° |
C7 | C8 | H23 | 110.7° | 111.0° |
C7 | C8 | H24 | 110.6° | 111.0° |
N1 | C5 | C4 | 112.3° | 109.4° |
C5 | N1 | C6 | 122.2° | 120.0° |
N1 | C5 | H20 | 108.7° | 109.5° |
N1 | C5 | H21 | 108.7° | 109.5° |
C5 | N1 | H27 | 119.0° | 120.0° |
C5 | C4 | C3 | 121.5° | 120.0° |
C5 | C4 | C20 | 120.5° | 120.0° |
C4 | C5 | H20 | 108.8° | 109.4° |
C4 | C5 | H21 | 108.8° | 109.5° |
C9 | C10 | N2 | 103.3° | 107.3° |
C9 | C10 | H6 | 111.0° | 109.9° |
C9 | C10 | H7 | 111.0° | 110.0° |
C10 | C9 | H25 | 110.7° | 110.7° |
C10 | C9 | H26 | 110.7° | 110.6° |
N1 | C6 | C7 | 116.2° | 120.1° |
C6 | N1 | H27 | 118.9° | 120.0° |
C6 | C7 | N2 | 110.8° | 110.4° |
C6 | C7 | H22 | 110.3° | 110.3° |
C10 | N2 | C7 | 112.6° | 108.7° |
C10 | N2 | C11 | 129.2° | 125.7° |
N2 | C10 | H6 | 111.0° | 109.9° |
N2 | C10 | H7 | 111.0° | 109.9° |
C7 | N2 | C11 | 118.2° | 125.6° |
N2 | C7 | H22 | 111.1° | 110.4° |
C3 | C4 | C20 | 118.0° | 120.0° |
C4 | C3 | C2 | 120.9° | 120.0° |
C4 | C3 | H19 | 119.5° | 120.0° |
C4 | C20 | C21 | 121.1° | 120.0° |
C4 | C20 | H17 | 119.4° | 120.0° |
N2 | C11 | O1 | 121.6° | 120.0° |
N2 | C11 | C12 | 118.5° | 120.0° |
C3 | C2 | C1 | 121.0° | 120.0° |
C3 | C2 | H16 | 119.5° | 120.0° |
C2 | C3 | H19 | 119.5° | 120.0° |
C20 | C21 | C1 | 121.0° | 120.0° |
C21 | C20 | H17 | 119.5° | 120.0° |
C20 | C21 | H18 | 119.5° | 120.0° |
O1 | C11 | C12 | 119.8° | 120.0° |
C11 | C12 | N3 | 106.4° | 109.5° |
C11 | C12 | C13 | 111.6° | 109.5° |
C11 | C12 | H8 | 109.0° | 109.4° |
C2 | C1 | C21 | 118.0° | 120.0° |
C2 | C1 | C | 123.2° | 120.0° |
C1 | C2 | H16 | 119.5° | 120.0° |
C21 | C1 | C | 118.8° | 120.0° |
C1 | C21 | H18 | 119.5° | 120.0° |
N3 | C12 | C13 | 110.9° | 109.5° |
N3 | C12 | H8 | 109.9° | 109.5° |
C12 | N3 | H28 | 109.5° | 111.0° |
C12 | N3 | H29 | 109.5° | 111.0° |
C12 | C13 | C14 | 113.0° | 109.5° |
C13 | C12 | H8 | 109.1° | 109.5° |
C12 | C13 | H9 | 108.6° | 109.5° |
C12 | C13 | H10 | 108.6° | 109.5° |
C1 | C | N | 114.1° | 109.5° |
C1 | C | H4 | 108.3° | 109.4° |
C1 | C | H5 | 108.3° | 109.5° |
C16 | C15 | C14 | 120.7° | 120.0° |
C15 | C16 | C17 | 120.2° | 120.0° |
C16 | C15 | H11 | 119.6° | 120.0° |
C15 | C16 | H12 | 119.9° | 120.0° |
C15 | C14 | C13 | 120.6° | 120.0° |
C15 | C14 | C19 | 118.6° | 120.0° |
C14 | C15 | H11 | 119.6° | 120.0° |
C16 | C17 | C18 | 119.7° | 120.0° |
C17 | C16 | H12 | 119.9° | 120.0° |
C16 | C17 | H13 | 120.2° | 120.0° |
C | N | H1 | 109.5° | 111.0° |
C | N | H2 | 109.5° | 111.0° |
N | C | H4 | 108.3° | 109.5° |
N | C | H5 | 108.3° | 109.5° |
C13 | C14 | C19 | 120.8° | 120.0° |
C14 | C13 | H9 | 108.6° | 109.5° |
C14 | C13 | H10 | 108.6° | 109.5° |
C14 | C19 | C18 | 120.7° | 120.0° |
C14 | C19 | H15 | 119.7° | 120.0° |
C17 | C18 | C19 | 120.2° | 120.0° |
C18 | C17 | H13 | 120.1° | 120.1° |
C17 | C18 | H14 | 119.9° | 120.0° |
C19 | C18 | H14 | 119.9° | 120.0° |
C18 | C19 | H15 | 119.7° | 120.0° |
H1 | N | H2 | 109.5° | 111.0° |
H4 | C | H5 | 109.5° | 109.4° |
H6 | C10 | H7 | 109.5° | 109.9° |
H9 | C13 | H10 | 109.5° | 109.4° |
H20 | C5 | H21 | 109.5° | 109.5° |
H23 | C8 | H24 | 109.4° | 110.9° |
H25 | C9 | H26 | 109.4° | 110.9° |
H28 | N3 | H29 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C6 | C7 | C8 | 73.1° | 85.7° |
O | C6 | N1 | C5 | 2.4° | 0.0° |
O | C6 | N1 | C7 | 178.2° | 180.0° |
O | C6 | C7 | N2 | 41.3° | 29.7° |
O | C6 | C7 | H22 | 164.8° | 151.9° |
O | C6 | N1 | H27 | 177.6° | 180.0° |
C9 | C8 | C7 | H23 | 119.3° | 118.1° |
C9 | C8 | C7 | H24 | 119.3° | 118.1° |
C8 | C9 | C10 | H25 | 119.2° | 118.4° |
C8 | C9 | C10 | H26 | 119.2° | 118.3° |
C9 | C8 | C7 | C6 | 141.4° | 155.9° |
C8 | C9 | C10 | N2 | 30.7° | 22.2° |
C9 | C8 | C7 | N2 | 22.6° | 37.0° |
C8 | C9 | C10 | H6 | 88.3° | 97.2° |
C8 | C9 | C10 | H7 | 149.7° | 141.7° |
C9 | C8 | C7 | H22 | 96.4° | 81.9° |
C9 | C8 | H23 | H24 | 122.2° | 123.9° |
C8 | C9 | H25 | H26 | 122.3° | 123.3° |
C7 | C8 | C9 | C10 | 33.5° | 35.5° |
C8 | C7 | C6 | N1 | 105.1° | 94.2° |
C8 | C7 | C6 | N2 | 114.4° | 115.4° |
C8 | C7 | C6 | H22 | 122.1° | 122.3° |
C8 | C7 | N2 | C10 | 3.4° | 24.1° |
C8 | C7 | N2 | H22 | 118.3° | 118.9° |
C8 | C7 | N2 | C11 | 175.5° | 155.9° |
C7 | C8 | H23 | H24 | 122.2° | 123.9° |
C7 | C8 | C9 | H25 | 152.7° | 82.8° |
C7 | C8 | C9 | H26 | 85.7° | 153.8° |
N1 | C5 | C4 | H20 | 120.4° | 120.0° |
N1 | C5 | C4 | H21 | 120.4° | 120.0° |
C5 | N1 | C6 | H27 | 180.0° | 180.0° |
C5 | N1 | C6 | C7 | 179.5° | 180.0° |
N1 | C5 | C4 | C3 | 81.1° | 90.0° |
N1 | C5 | C4 | C20 | 96.2° | 89.7° |
N1 | C5 | H20 | H21 | 118.7° | 120.1° |
C4 | C5 | N1 | C6 | 98.0° | 180.0° |
C5 | C4 | C3 | C20 | 177.4° | 179.8° |
C5 | C4 | C3 | C2 | 178.2° | 179.9° |
C5 | C4 | C20 | C21 | 178.0° | 179.9° |
C5 | C4 | C20 | H17 | 2.0° | 0.1° |
C5 | C4 | C3 | H19 | 1.8° | 0.0° |
C4 | C5 | H20 | H21 | 118.7° | 120.0° |
C4 | C5 | N1 | H27 | 82.0° | 0.0° |
C9 | C10 | N2 | H6 | 119.0° | 119.4° |
C9 | C10 | N2 | H7 | 119.0° | 119.5° |
C9 | C10 | N2 | C7 | 17.3° | 1.0° |
C9 | C10 | N2 | C11 | 164.0° | 179.0° |
C9 | C10 | H6 | H7 | 122.9° | 121.1° |
C10 | C9 | C8 | H23 | 152.8° | 82.6° |
C10 | C9 | C8 | H24 | 85.8° | 153.6° |
C10 | C9 | H25 | H26 | 122.3° | 123.2° |
N1 | C6 | C7 | N2 | 140.4° | 150.3° |
C6 | N1 | C5 | H20 | 141.5° | 60.1° |
C6 | N1 | C5 | H21 | 22.4° | 60.1° |
N1 | C6 | C7 | H22 | 17.0° | 28.1° |
C6 | C7 | N2 | C10 | 122.1° | 143.0° |
C6 | C7 | N2 | H22 | 123.0° | 122.2° |
C6 | C7 | N2 | C11 | 56.8° | 37.1° |
C6 | C7 | C8 | H23 | 99.3° | 37.8° |
C6 | C7 | C8 | H24 | 22.2° | 86.0° |
C7 | C6 | N1 | H27 | 0.6° | 0.0° |
C10 | N2 | C7 | C11 | 178.9° | 180.0° |
C10 | N2 | C11 | O1 | 178.3° | 174.8° |
C10 | N2 | C11 | C12 | 1.0° | 5.2° |
N2 | C10 | H6 | H7 | 122.9° | 121.0° |
C10 | N2 | C7 | H22 | 115.0° | 94.8° |
N2 | C10 | C9 | H25 | 149.9° | 96.2° |
N2 | C10 | C9 | H26 | 88.5° | 140.5° |
C7 | N2 | C11 | O1 | 3.0° | 5.1° |
C7 | N2 | C11 | C12 | 177.7° | 174.8° |
C7 | N2 | C10 | H6 | 101.7° | 120.5° |
C7 | N2 | C10 | H7 | 136.3° | 118.5° |
N2 | C7 | C8 | H23 | 141.8° | 81.1° |
N2 | C7 | C8 | H24 | 96.7° | 155.1° |
C4 | C3 | C2 | H19 | 180.0° | 180.0° |
C3 | C4 | C20 | C21 | 0.5° | 0.3° |
C4 | C3 | C2 | C1 | 0.4° | 0.0° |
C4 | C3 | C2 | H16 | 179.6° | 180.0° |
C3 | C4 | C20 | H17 | 179.5° | 179.7° |
C3 | C4 | C5 | H20 | 158.5° | 150.0° |
C3 | C4 | C5 | H21 | 39.3° | 30.0° |
C20 | C4 | C3 | C2 | 0.7° | 0.3° |
C4 | C20 | C21 | H17 | 180.0° | 180.0° |
C4 | C20 | C21 | C1 | 0.8° | 0.0° |
C4 | C20 | C21 | H18 | 179.2° | 180.0° |
C20 | C4 | C3 | H19 | 179.3° | 179.7° |
C20 | C4 | C5 | H20 | 24.2° | 30.2° |
C20 | C4 | C5 | H21 | 143.4° | 150.3° |
N2 | C11 | O1 | C12 | 179.3° | 180.0° |
N2 | C11 | C12 | N3 | 130.1° | 160.0° |
N2 | C11 | C12 | C13 | 108.9° | 80.0° |
C11 | N2 | C10 | H6 | 77.0° | 59.6° |
C11 | N2 | C10 | H7 | 45.0° | 61.5° |
N2 | C11 | C12 | H8 | 11.7° | 40.0° |
C11 | N2 | C7 | H22 | 66.1° | 85.2° |
C3 | C2 | C1 | H16 | 180.0° | 179.9° |
C3 | C2 | C1 | C21 | 1.7° | 0.2° |
C3 | C2 | C1 | C | 176.6° | 180.0° |
C20 | C21 | C1 | C2 | 1.9° | 0.2° |
C20 | C21 | C1 | H18 | 180.0° | 180.0° |
C20 | C21 | C1 | C | 176.5° | 180.0° |
O1 | C11 | C12 | N3 | 50.5° | 20.0° |
O1 | C11 | C12 | C13 | 70.5° | 100.0° |
O1 | C11 | C12 | H8 | 169.0° | 140.0° |
C11 | C12 | N3 | C13 | 121.5° | 120.0° |
C11 | C12 | N3 | H8 | 117.8° | 120.0° |
C11 | C12 | C13 | H8 | 120.4° | 120.0° |
C11 | C12 | C13 | C14 | 64.6° | 175.0° |
C11 | C12 | C13 | H9 | 55.9° | 54.9° |
C11 | C12 | C13 | H10 | 174.8° | 65.0° |
C11 | C12 | N3 | H28 | 180.0° | 176.1° |
C11 | C12 | N3 | H29 | 60.0° | 60.0° |
C2 | C1 | C21 | C | 178.3° | 179.8° |
C2 | C1 | C | N | 45.2° | 89.9° |
C2 | C1 | C | H4 | 75.5° | 30.1° |
C2 | C1 | C | H5 | 165.8° | 150.0° |
C2 | C1 | C21 | H18 | 178.1° | 179.8° |
C1 | C2 | C3 | H19 | 179.6° | 180.0° |
C21 | C1 | C | N | 133.1° | 90.3° |
C21 | C1 | C | H4 | 106.2° | 149.7° |
C21 | C1 | C | H5 | 12.4° | 29.8° |
C21 | C1 | C2 | H16 | 178.3° | 179.7° |
C1 | C21 | C20 | H17 | 179.2° | 180.0° |
N3 | C12 | C13 | H8 | 121.2° | 120.0° |
N3 | C12 | C13 | C14 | 177.0° | 65.0° |
N3 | C12 | C13 | H9 | 62.5° | 175.0° |
N3 | C12 | C13 | H10 | 56.5° | 55.0° |
C12 | N3 | H28 | H29 | 120.0° | 123.9° |
C12 | C13 | C14 | C15 | 64.9° | 89.7° |
C12 | C13 | C14 | H9 | 120.5° | 120.0° |
C12 | C13 | C14 | H10 | 120.5° | 120.0° |
C12 | C13 | C14 | C19 | 114.8° | 90.0° |
C12 | C13 | H9 | H10 | 118.4° | 120.0° |
C13 | C12 | N3 | H28 | 58.5° | 63.9° |
C13 | C12 | N3 | H29 | 61.5° | 60.0° |
C1 | C | N | H4 | 120.7° | 120.0° |
C1 | C | N | H5 | 120.7° | 120.1° |
C1 | C | N | H1 | 180.0° | 180.0° |
C1 | C | N | H2 | 60.0° | 56.0° |
C1 | C | H4 | H5 | 117.9° | 120.0° |
C | C1 | C2 | H16 | 3.4° | 0.1° |
C | C1 | C21 | H18 | 3.5° | 0.0° |
C16 | C15 | C14 | H11 | 180.0° | 180.0° |
C15 | C16 | C17 | H12 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 179.8° | 180.0° |
C16 | C15 | C14 | C19 | 0.1° | 0.3° |
C15 | C16 | C17 | C18 | 0.3° | 0.1° |
C15 | C16 | C17 | H13 | 179.7° | 179.9° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C15 | C14 | C13 | C19 | 179.7° | 179.7° |
C15 | C14 | C19 | C18 | 0.2° | 0.5° |
C15 | C14 | C13 | H9 | 174.6° | 150.3° |
C15 | C14 | C13 | H10 | 55.6° | 30.3° |
C14 | C15 | C16 | H12 | 179.7° | 179.9° |
C15 | C14 | C19 | H15 | 179.8° | 179.7° |
C16 | C17 | C18 | H13 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.2° |
C17 | C16 | C15 | H11 | 179.7° | 180.0° |
C16 | C17 | C18 | H14 | 179.9° | 180.0° |
C | N | H1 | H2 | 120.0° | 124.0° |
N | C | H4 | H5 | 117.9° | 120.0° |
C13 | C14 | C19 | C18 | 179.5° | 179.8° |
C14 | C13 | C12 | H8 | 55.8° | 55.0° |
C14 | C13 | H9 | H10 | 118.4° | 120.0° |
C13 | C14 | C15 | H11 | 0.2° | 0.0° |
C13 | C14 | C19 | H15 | 0.5° | 0.0° |
C14 | C19 | C18 | C17 | 0.2° | 0.5° |
C14 | C19 | C18 | H15 | 180.0° | 179.7° |
C19 | C14 | C13 | H9 | 5.8° | 30.0° |
C19 | C14 | C13 | H10 | 124.7° | 150.0° |
C19 | C14 | C15 | H11 | 179.9° | 179.7° |
C14 | C19 | C18 | H14 | 179.8° | 179.7° |
C17 | C18 | C19 | H14 | 180.0° | 179.8° |
C18 | C17 | C16 | H12 | 179.7° | 180.0° |
C17 | C18 | C19 | H15 | 179.8° | 179.8° |
C19 | C18 | C17 | H13 | 180.0° | 179.8° |
H1 | N | C | H4 | 59.3° | 60.0° |
H1 | N | C | H5 | 59.3° | 60.0° |
H2 | N | C | H4 | 179.3° | 64.0° |
H2 | N | C | H5 | 60.7° | 176.0° |
H6 | C10 | C9 | H25 | 30.9° | 144.4° |
H6 | C10 | C9 | H26 | 152.5° | 21.1° |
H7 | C10 | C9 | H25 | 91.1° | 23.3° |
H7 | C10 | C9 | H26 | 30.5° | 100.0° |
H8 | C12 | C13 | H9 | 176.3° | 65.0° |
H8 | C12 | C13 | H10 | 64.7° | 175.0° |
H8 | C12 | N3 | H28 | 62.2° | 56.1° |
H8 | C12 | N3 | H29 | 177.8° | 180.0° |
H11 | C15 | C16 | H12 | 0.3° | 0.1° |
H12 | C16 | C17 | H13 | 0.3° | 0.0° |
H13 | C17 | C18 | H14 | 0.1° | 0.0° |
H14 | C18 | C19 | H15 | 0.2° | 0.0° |
H16 | C2 | C3 | H19 | 0.4° | 0.1° |
H17 | C20 | C21 | H18 | 0.8° | 0.1° |
H20 | C5 | N1 | H27 | 38.4° | 119.9° |
H21 | C5 | N1 | H27 | 157.6° | 120.0° |
H22 | C7 | C8 | H23 | 22.9° | 160.0° |
H22 | C7 | C8 | H24 | 144.3° | 36.2° |
H23 | C8 | C9 | H25 | 88.0° | 159.1° |
H23 | C8 | C9 | H26 | 33.5° | 35.7° |
H24 | C8 | C9 | H25 | 33.4° | 35.2° |
H24 | C8 | C9 | H26 | 155.0° | 88.2° |