8HN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C21 | doub | 1.21Å | 1.23Å | |
C21 | N6 | sing | 1.35Å | 1.35Å | |
C21 | C20 | sing | 1.50Å | 1.50Å | |
N6 | C2 | sing | 1.40Å | 1.40Å | |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.53Å | 1.51Å | |
O1 | C18 | doub | 1.21Å | 1.31Å | |
C19 | C3 | sing | 1.51Å | 1.51Å | |
C | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.54Å | 1.53Å | |
C15 | C14 | sing | 1.55Å | 1.51Å | |
C18 | O | sing | 1.34Å | 1.22Å | |
C18 | C17 | sing | 1.51Å | 1.52Å | |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | N | sing | 1.40Å | 1.40Å | |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C16 | N5 | sing | 1.47Å | 1.48Å | |
C14 | C13 | sing | 1.55Å | 1.53Å | |
C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
N | C6 | sing | 1.38Å | 1.37Å | |
N5 | C8 | sing | 1.38Å | 1.38Å | |
N5 | C13 | sing | 1.47Å | 1.47Å | |
C6 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
C8 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
N2 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
N1 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
C9 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
N3 | C10 | doub | 1.31Å | 1.36Å | Aromatic |
C11 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.43Å | 1.42Å | |
C12 | N4 | trip | 1.14Å | 1.13Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
N6 | H2 | sing | 0.97Å | 1.00Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C4 | H16 | sing | 1.08Å | 1.08Å | |
C | H17 | sing | 1.08Å | 1.08Å | |
N | H18 | sing | 0.97Å | 1.00Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
O | H21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C21 | N6 | 121.5° | 119.6° |
O2 | C21 | C20 | 121.9° | 119.6° |
N6 | C21 | C20 | 116.5° | 120.8° |
C21 | N6 | C2 | 125.3° | 120.5° |
C21 | N6 | H2 | 117.4° | 119.8° |
C21 | C20 | C19 | 115.6° | 109.9° |
C21 | C20 | H14 | 107.9° | 109.4° |
C21 | C20 | H15 | 107.9° | 109.3° |
N6 | C2 | C1 | 120.3° | 120.1° |
N6 | C2 | C3 | 119.4° | 119.9° |
C2 | N6 | H2 | 117.4° | 119.8° |
C2 | C1 | C | 119.8° | 120.0° |
C1 | C2 | C3 | 120.1° | 120.0° |
C2 | C1 | H1 | 120.1° | 120.0° |
C1 | C | C5 | 120.4° | 120.0° |
C | C1 | H1 | 120.1° | 120.0° |
C1 | C | H17 | 119.8° | 120.0° |
C2 | C3 | C19 | 119.5° | 119.8° |
C2 | C3 | C4 | 119.2° | 120.0° |
C20 | C19 | C3 | 112.2° | 109.5° |
C20 | C19 | H12 | 108.8° | 109.4° |
C20 | C19 | H13 | 108.8° | 109.5° |
C19 | C20 | H14 | 107.9° | 109.4° |
C19 | C20 | H15 | 107.9° | 109.4° |
O1 | C18 | O | 123.0° | 120.0° |
O1 | C18 | C17 | 114.9° | 120.0° |
C19 | C3 | C4 | 121.3° | 120.1° |
C3 | C19 | H12 | 108.8° | 109.4° |
C3 | C19 | H13 | 108.8° | 109.5° |
C | C5 | C4 | 119.9° | 120.0° |
C | C5 | N | 121.0° | 119.9° |
C5 | C | H17 | 119.8° | 120.0° |
C3 | C4 | C5 | 120.5° | 120.0° |
C3 | C4 | H16 | 119.7° | 120.1° |
C16 | C15 | C14 | 104.1° | 103.0° |
C15 | C16 | C17 | 114.8° | 109.9° |
C15 | C16 | N5 | 102.8° | 107.3° |
C16 | C15 | H9 | 110.8° | 110.7° |
C16 | C15 | H10 | 110.8° | 110.7° |
C15 | C16 | H11 | 109.0° | 109.9° |
C15 | C14 | C13 | 104.9° | 101.6° |
C15 | C14 | H7 | 110.6° | 111.0° |
C15 | C14 | H8 | 110.6° | 111.0° |
C14 | C15 | H9 | 110.8° | 110.7° |
C14 | C15 | H10 | 110.8° | 110.7° |
O | C18 | C17 | 122.1° | 120.0° |
C18 | O | H21 | 109.5° | 117.0° |
C18 | C17 | C16 | 112.8° | 109.5° |
C18 | C17 | H19 | 108.6° | 109.5° |
C18 | C17 | H20 | 108.6° | 109.5° |
C4 | C5 | N | 119.1° | 120.1° |
C5 | C4 | H16 | 119.7° | 119.9° |
C5 | N | C6 | 125.1° | 119.9° |
C5 | N | H18 | 117.5° | 120.1° |
C17 | C16 | N5 | 111.6° | 109.9° |
C17 | C16 | H11 | 108.8° | 109.9° |
C16 | C17 | H19 | 108.6° | 109.5° |
C16 | C17 | H20 | 108.6° | 109.5° |
C16 | N5 | C8 | 124.7° | 125.6° |
C16 | N5 | C13 | 111.6° | 108.6° |
N5 | C16 | H11 | 109.7° | 109.9° |
C14 | C13 | N5 | 104.6° | 104.9° |
C14 | C13 | H5 | 110.7° | 110.4° |
C14 | C13 | H6 | 110.7° | 110.4° |
C13 | C14 | H7 | 110.6° | 111.0° |
C13 | C14 | H8 | 110.6° | 111.0° |
C6 | C7 | C8 | 120.9° | 119.2° |
C7 | C6 | N | 128.5° | 120.5° |
C7 | C6 | N2 | 116.9° | 119.1° |
C6 | C7 | H3 | 119.6° | 120.3° |
C7 | C8 | N5 | 121.6° | 119.9° |
C7 | C8 | N1 | 121.3° | 120.1° |
C8 | C7 | H3 | 119.6° | 120.4° |
N | C6 | N2 | 114.5° | 120.4° |
C6 | N | H18 | 117.4° | 120.0° |
C8 | N5 | C13 | 123.3° | 125.8° |
N5 | C8 | N1 | 116.9° | 120.0° |
N5 | C13 | H5 | 110.7° | 110.4° |
N5 | C13 | H6 | 110.6° | 110.4° |
C6 | N2 | C9 | 120.0° | 119.8° |
C6 | N2 | N3 | 127.8° | 132.1° |
C8 | N1 | C9 | 116.9° | 120.9° |
C9 | N2 | N3 | 112.3° | 108.1° |
N2 | C9 | N1 | 123.8° | 120.9° |
N2 | C9 | C11 | 106.2° | 106.7° |
N2 | N3 | C10 | 103.2° | 109.5° |
N1 | C9 | C11 | 130.0° | 132.4° |
C9 | C11 | C10 | 105.1° | 106.9° |
C9 | C11 | C12 | 126.6° | 126.6° |
N3 | C10 | C11 | 113.2° | 108.7° |
N3 | C10 | H4 | 123.4° | 125.6° |
C10 | C11 | C12 | 127.7° | 126.5° |
C11 | C10 | H4 | 123.4° | 125.6° |
C11 | C12 | N4 | 176.5° | 180.0° |
H5 | C13 | H6 | 109.5° | 110.3° |
H7 | C14 | H8 | 109.5° | 110.9° |
H9 | C15 | H10 | 109.4° | 110.8° |
H12 | C19 | H13 | 109.5° | 109.5° |
H14 | C20 | H15 | 109.5° | 109.4° |
H19 | C17 | H20 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C21 | N6 | C20 | 175.3° | 179.9° |
O2 | C21 | N6 | C2 | 178.2° | 179.1° |
O2 | C21 | C20 | C19 | 155.5° | 144.7° |
O2 | C21 | N6 | H2 | 1.8° | 0.9° |
O2 | C21 | C20 | H14 | 34.6° | 24.6° |
O2 | C21 | C20 | H15 | 83.6° | 95.2° |
C21 | N6 | C2 | H2 | 180.0° | 180.0° |
C21 | N6 | C2 | C1 | 171.6° | 161.5° |
C21 | N6 | C2 | C3 | 11.6° | 18.6° |
N6 | C21 | C20 | C19 | 29.2° | 35.2° |
N6 | C21 | C20 | H14 | 150.1° | 155.3° |
N6 | C21 | C20 | H15 | 91.7° | 84.9° |
C20 | C21 | N6 | C2 | 3.0° | 0.8° |
C21 | C20 | C19 | H14 | 120.9° | 120.2° |
C21 | C20 | C19 | H15 | 120.9° | 120.0° |
C21 | C20 | C19 | C3 | 39.4° | 48.6° |
C20 | C21 | N6 | H2 | 177.1° | 179.2° |
C21 | C20 | C19 | H12 | 81.0° | 71.4° |
C21 | C20 | C19 | H13 | 159.8° | 168.6° |
C21 | C20 | H14 | H15 | 117.2° | 119.7° |
N6 | C2 | C1 | C3 | 176.7° | 180.0° |
N6 | C2 | C1 | C | 178.9° | 179.9° |
N6 | C2 | C3 | C19 | 1.4° | 0.0° |
N6 | C2 | C3 | C4 | 179.8° | 180.0° |
N6 | C2 | C1 | H1 | 1.0° | 0.3° |
C2 | C1 | C | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | C19 | 175.4° | 180.0° |
C2 | C1 | C | C5 | 0.2° | 0.1° |
C1 | C2 | C3 | C4 | 3.0° | 0.1° |
C1 | C2 | N6 | H2 | 8.4° | 18.5° |
C2 | C1 | C | H17 | 179.8° | 179.9° |
C | C1 | C2 | C3 | 2.2° | 0.0° |
C1 | C | C5 | H17 | 180.0° | 180.0° |
C1 | C | C5 | C4 | 1.0° | 0.1° |
C1 | C | C5 | N | 178.2° | 179.9° |
C2 | C3 | C19 | C20 | 26.1° | 33.9° |
C2 | C3 | C19 | C4 | 178.4° | 179.9° |
C2 | C3 | C4 | C5 | 1.8° | 0.1° |
C3 | C2 | C1 | H1 | 177.8° | 179.7° |
C3 | C2 | N6 | H2 | 168.4° | 161.5° |
C2 | C3 | C19 | H12 | 94.3° | 86.1° |
C2 | C3 | C19 | H13 | 146.5° | 153.9° |
C2 | C3 | C4 | H16 | 178.2° | 179.9° |
C20 | C19 | C3 | H12 | 120.4° | 120.0° |
C20 | C19 | C3 | H13 | 120.4° | 120.0° |
C20 | C19 | C3 | C4 | 155.6° | 146.0° |
C20 | C19 | H12 | H13 | 118.7° | 120.0° |
C19 | C20 | H14 | H15 | 117.2° | 119.8° |
O1 | C18 | O | C17 | 178.5° | 180.0° |
O1 | C18 | C17 | C16 | 46.5° | 4.1° |
O1 | C18 | C17 | H19 | 74.0° | 115.9° |
O1 | C18 | C17 | H20 | 167.0° | 124.1° |
O1 | C18 | O | H21 | 0.0° | 0.0° |
C19 | C3 | C4 | C5 | 176.6° | 180.0° |
C3 | C19 | H12 | H13 | 118.8° | 120.0° |
C3 | C19 | C20 | H14 | 160.3° | 168.8° |
C3 | C19 | C20 | H15 | 81.5° | 71.4° |
C19 | C3 | C4 | H16 | 3.4° | 0.0° |
C | C5 | C4 | C3 | 0.2° | 0.0° |
C | C5 | C4 | N | 179.2° | 180.0° |
C | C5 | N | C6 | 49.0° | 172.4° |
C5 | C | C1 | H1 | 179.8° | 179.7° |
C | C5 | C4 | H16 | 179.8° | 180.0° |
C | C5 | N | H18 | 131.0° | 7.6° |
C3 | C4 | C5 | H16 | 180.0° | 180.0° |
C3 | C4 | C5 | N | 179.0° | 180.0° |
C4 | C3 | C19 | H12 | 84.0° | 94.0° |
C4 | C3 | C19 | H13 | 35.1° | 26.0° |
C16 | C15 | C14 | H9 | 119.2° | 118.4° |
C16 | C15 | C14 | H10 | 119.2° | 118.4° |
C15 | C16 | C17 | C18 | 52.9° | 66.2° |
C15 | C16 | C17 | N5 | 116.4° | 117.8° |
C15 | C16 | C17 | H11 | 122.4° | 121.1° |
C15 | C16 | N5 | H11 | 115.8° | 119.5° |
C16 | C15 | C14 | C13 | 33.6° | 35.5° |
C15 | C16 | N5 | C8 | 153.1° | 179.0° |
C15 | C16 | N5 | C13 | 19.6° | 1.1° |
C16 | C15 | C14 | H7 | 85.6° | 82.6° |
C16 | C15 | C14 | H8 | 152.9° | 153.6° |
C16 | C15 | H9 | H10 | 122.5° | 123.2° |
C15 | C16 | C17 | H19 | 173.4° | 53.9° |
C15 | C16 | C17 | H20 | 67.6° | 173.8° |
C14 | C15 | C16 | C17 | 89.0° | 141.6° |
C14 | C15 | C16 | N5 | 32.3° | 22.2° |
C15 | C14 | C13 | H7 | 119.2° | 118.0° |
C15 | C14 | C13 | H8 | 119.3° | 118.1° |
C15 | C14 | C13 | N5 | 21.6° | 37.1° |
C15 | C14 | C13 | H5 | 140.9° | 81.8° |
C15 | C14 | C13 | H6 | 97.6° | 155.9° |
C15 | C14 | H7 | H8 | 122.1° | 123.9° |
C14 | C15 | H9 | H10 | 122.5° | 123.2° |
C14 | C15 | C16 | H11 | 148.6° | 97.3° |
O | C18 | C17 | C16 | 134.9° | 175.9° |
O | C18 | C17 | H19 | 104.6° | 64.1° |
O | C18 | C17 | H20 | 14.4° | 55.9° |
C18 | C17 | C16 | H19 | 120.5° | 120.0° |
C18 | C17 | C16 | H20 | 120.5° | 120.0° |
C18 | C17 | C16 | N5 | 169.3° | 176.0° |
C18 | C17 | C16 | H11 | 69.5° | 54.9° |
C18 | C17 | H19 | H20 | 118.5° | 120.0° |
C17 | C18 | O | H21 | 178.5° | 180.0° |
C4 | C5 | N | C6 | 130.2° | 7.6° |
C4 | C5 | C | H17 | 179.0° | 180.0° |
C4 | C5 | N | H18 | 49.8° | 172.3° |
C5 | N | C6 | C7 | 7.8° | 121.7° |
C5 | N | C6 | H18 | 180.0° | 180.0° |
C5 | N | C6 | N2 | 169.0° | 58.3° |
N | C5 | C4 | H16 | 1.0° | 0.0° |
N | C5 | C | H17 | 1.9° | 0.1° |
C17 | C16 | N5 | H11 | 120.7° | 121.1° |
C17 | C16 | N5 | C8 | 83.4° | 61.6° |
C17 | C16 | N5 | C13 | 104.0° | 118.3° |
C17 | C16 | C15 | H9 | 30.1° | 100.0° |
C17 | C16 | C15 | H10 | 151.8° | 23.2° |
C16 | C17 | H19 | H20 | 118.5° | 120.0° |
C16 | N5 | C13 | C14 | 1.0° | 24.2° |
C16 | N5 | C8 | C7 | 3.6° | 174.8° |
C16 | N5 | C8 | C13 | 171.8° | 179.9° |
C16 | N5 | C8 | N1 | 178.6° | 5.3° |
C16 | N5 | C13 | H5 | 120.2° | 94.7° |
C16 | N5 | C13 | H6 | 118.2° | 143.1° |
N5 | C16 | C15 | H9 | 151.5° | 140.5° |
N5 | C16 | C15 | H10 | 86.9° | 96.2° |
N5 | C16 | C17 | H19 | 70.2° | 64.0° |
N5 | C16 | C17 | H20 | 48.8° | 56.0° |
C14 | C13 | N5 | C8 | 173.8° | 155.9° |
C14 | C13 | N5 | H5 | 119.2° | 118.9° |
C14 | C13 | N5 | H6 | 119.2° | 118.9° |
C14 | C13 | H5 | H6 | 122.3° | 122.2° |
C13 | C14 | H7 | H8 | 122.1° | 123.9° |
C13 | C14 | C15 | H9 | 152.8° | 153.9° |
C13 | C14 | C15 | H10 | 85.5° | 82.9° |
C6 | C7 | C8 | H3 | 180.0° | 179.8° |
C7 | C6 | N | N2 | 176.9° | 180.0° |
C6 | C7 | C8 | N5 | 171.3° | 180.0° |
C6 | C7 | C8 | N1 | 3.4° | 0.0° |
C7 | C6 | N2 | C9 | 4.4° | 0.0° |
C7 | C6 | N2 | N3 | 176.8° | 179.9° |
C7 | C6 | N | H18 | 172.2° | 58.3° |
C8 | C7 | C6 | N | 175.8° | 180.0° |
C7 | C8 | N5 | N1 | 174.9° | 180.0° |
C7 | C8 | N5 | C13 | 175.5° | 5.2° |
C8 | C7 | C6 | N2 | 1.0° | 0.0° |
C7 | C8 | N1 | C9 | 4.0° | 0.1° |
N | C6 | N2 | C9 | 172.8° | 180.0° |
N | C6 | N2 | N3 | 6.0° | 0.0° |
N | C6 | C7 | H3 | 4.2° | 0.3° |
N5 | C8 | N1 | C9 | 170.9° | 180.0° |
N5 | C8 | C7 | H3 | 8.7° | 0.2° |
C8 | N5 | C13 | H5 | 67.0° | 85.2° |
C8 | N5 | C13 | H6 | 54.5° | 37.0° |
C8 | N5 | C16 | H11 | 37.3° | 59.5° |
C13 | N5 | C8 | N1 | 9.6° | 174.8° |
N5 | C13 | H5 | H6 | 122.2° | 122.2° |
N5 | C13 | C14 | H7 | 97.6° | 81.0° |
N5 | C13 | C14 | H8 | 140.9° | 155.2° |
C13 | N5 | C16 | H11 | 135.4° | 120.6° |
C6 | N2 | C9 | N3 | 178.9° | 179.9° |
C6 | N2 | C9 | N1 | 4.0° | 0.0° |
C6 | N2 | C9 | C11 | 176.0° | 179.9° |
C6 | N2 | N3 | C10 | 177.8° | 179.9° |
N2 | C6 | C7 | H3 | 179.0° | 179.7° |
N2 | C6 | N | H18 | 11.0° | 121.7° |
C8 | N1 | C9 | N2 | 0.4° | 0.1° |
C8 | N1 | C9 | C11 | 179.6° | 180.0° |
N1 | C8 | C7 | H3 | 176.6° | 179.8° |
N2 | C9 | N1 | C11 | 180.0° | 179.9° |
C9 | N2 | N3 | C10 | 1.0° | 0.0° |
N2 | C9 | C11 | C10 | 3.5° | 0.0° |
N2 | C9 | C11 | C12 | 168.3° | 179.9° |
N3 | N2 | C9 | N1 | 177.1° | 179.9° |
N3 | N2 | C9 | C11 | 2.9° | 0.0° |
N2 | N3 | C10 | C11 | 1.3° | 0.0° |
N2 | N3 | C10 | H4 | 178.7° | 180.0° |
N1 | C9 | C11 | C10 | 176.5° | 179.9° |
N1 | C9 | C11 | C12 | 11.7° | 0.1° |
C9 | C11 | C10 | N3 | 3.1° | 0.0° |
C9 | C11 | C10 | C12 | 171.6° | 179.9° |
C9 | C11 | C12 | N4 | 157.7° | 38.7° |
C9 | C11 | C10 | H4 | 176.9° | 180.0° |
N3 | C10 | C11 | H4 | 180.0° | 180.0° |
N3 | C10 | C11 | C12 | 168.5° | 180.0° |
C10 | C11 | C12 | N4 | 12.2° | 141.3° |
C12 | C11 | C10 | H4 | 11.5° | 0.1° |
H1 | C1 | C | H17 | 0.2° | 0.3° |
H5 | C13 | C14 | H7 | 21.6° | 160.1° |
H5 | C13 | C14 | H8 | 99.8° | 36.3° |
H6 | C13 | C14 | H7 | 143.2° | 37.9° |
H6 | C13 | C14 | H8 | 21.7° | 86.0° |
H7 | C14 | C15 | H9 | 33.5° | 35.8° |
H7 | C14 | C15 | H10 | 155.2° | 159.0° |
H8 | C14 | C15 | H9 | 87.9° | 88.1° |
H8 | C14 | C15 | H10 | 33.8° | 35.2° |
H9 | C15 | C16 | H11 | 92.2° | 21.1° |
H10 | C15 | C16 | H11 | 29.5° | 144.3° |
H11 | C16 | C17 | H19 | 51.0° | 174.9° |
H11 | C16 | C17 | H20 | 170.0° | 65.1° |
H12 | C19 | C20 | H14 | 39.9° | 48.8° |
H12 | C19 | C20 | H15 | 158.1° | 168.6° |
H13 | C19 | C20 | H14 | 79.3° | 71.2° |
H13 | C19 | C20 | H15 | 39.0° | 48.6° |