OHK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | C5 | sing | 1.43Å | 1.43Å | |
O4 | C3 | sing | 1.43Å | 1.42Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C6 | C1 | sing | 1.53Å | 1.52Å | |
C1 | C7 | sing | 1.53Å | 1.52Å | |
C7 | N8 | sing | 1.46Å | 1.48Å | |
N8 | C9 | sing | 1.35Å | 1.36Å | |
C9 | O29 | doub | 1.22Å | 1.22Å | |
C9 | C10 | sing | 1.46Å | 1.46Å | |
N18 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
N18 | C17 | sing | 1.32Å | 1.31Å | Aromatic |
C10 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
N11 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
N11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
C27 | C26 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
C13 | C19 | sing | 1.48Å | 1.51Å | |
C26 | C28 | sing | 1.53Å | 1.52Å | |
C26 | O25 | sing | 1.43Å | 1.43Å | |
C24 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
O25 | C23 | sing | 1.36Å | 1.36Å | |
C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
C22 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C24 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
N8 | H19 | sing | 0.97Å | 1.00Å | |
C14 | H20 | sing | 1.08Å | 1.08Å | |
C20 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.09Å | 1.10Å | |
C28 | H25 | sing | 1.09Å | 1.10Å | |
C28 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | O4 | C3 | 114.2° | 114.1° |
O4 | C5 | C6 | 107.4° | 109.4° |
O4 | C5 | H6 | 110.0° | 109.6° |
O4 | C5 | H7 | 110.0° | 109.5° |
O4 | C3 | C2 | 109.7° | 109.4° |
O4 | C3 | H4 | 109.4° | 109.4° |
O4 | C3 | H5 | 109.4° | 109.5° |
C5 | C6 | C1 | 106.7° | 109.2° |
C6 | C5 | H6 | 110.0° | 109.5° |
C6 | C5 | H7 | 110.0° | 109.4° |
C5 | C6 | H8 | 110.2° | 109.5° |
C5 | C6 | H9 | 110.2° | 109.5° |
C3 | C2 | C1 | 110.2° | 109.2° |
C3 | C2 | H2 | 109.3° | 109.5° |
C3 | C2 | H3 | 109.3° | 109.6° |
C2 | C3 | H4 | 109.4° | 109.4° |
C2 | C3 | H5 | 109.4° | 109.5° |
C2 | C1 | C6 | 109.1° | 109.1° |
C2 | C1 | C7 | 108.2° | 109.6° |
C2 | C1 | H1 | 108.6° | 109.6° |
C1 | C2 | H2 | 109.3° | 109.5° |
C1 | C2 | H3 | 109.3° | 109.5° |
C6 | C1 | C7 | 113.1° | 109.5° |
C6 | C1 | H1 | 108.9° | 109.5° |
C1 | C6 | H8 | 110.2° | 109.5° |
C1 | C6 | H9 | 110.2° | 109.6° |
C1 | C7 | N8 | 116.6° | 109.5° |
C7 | C1 | H1 | 108.9° | 109.5° |
C1 | C7 | H10 | 107.6° | 109.5° |
C1 | C7 | H11 | 107.7° | 109.5° |
C7 | N8 | C9 | 122.3° | 120.0° |
N8 | C7 | H10 | 107.7° | 109.5° |
N8 | C7 | H11 | 107.7° | 109.5° |
C7 | N8 | H19 | 118.9° | 120.0° |
N8 | C9 | O29 | 121.6° | 120.0° |
N8 | C9 | C10 | 119.4° | 120.0° |
C9 | N8 | H19 | 118.9° | 120.0° |
O29 | C9 | C10 | 119.0° | 120.0° |
C9 | C10 | N18 | 123.7° | 125.6° |
C9 | C10 | N11 | 127.0° | 125.6° |
C10 | N18 | C17 | 109.4° | 109.9° |
N18 | C10 | N11 | 109.2° | 108.8° |
N18 | C17 | C16 | 108.9° | 107.9° |
N18 | C17 | H14 | 125.6° | 126.0° |
C10 | N11 | C16 | 105.9° | 106.7° |
C10 | N11 | C12 | 133.3° | 132.9° |
C17 | C16 | N11 | 106.5° | 106.6° |
C17 | C16 | C15 | 134.3° | 133.2° |
C16 | C17 | H14 | 125.5° | 126.1° |
C16 | N11 | C12 | 120.7° | 120.3° |
N11 | C16 | C15 | 119.2° | 120.2° |
N11 | C12 | C13 | 123.3° | 120.5° |
N11 | C12 | H12 | 118.3° | 119.7° |
C16 | C15 | C14 | 119.1° | 119.3° |
C16 | C15 | H13 | 120.4° | 120.3° |
C12 | C13 | C14 | 115.2° | 120.1° |
C12 | C13 | C19 | 121.3° | 119.9° |
C13 | C12 | H12 | 118.4° | 119.8° |
C15 | C14 | C13 | 122.4° | 119.5° |
C14 | C15 | H13 | 120.4° | 120.3° |
C15 | C14 | H20 | 118.8° | 120.3° |
C27 | C26 | C28 | 108.9° | 109.5° |
C27 | C26 | O25 | 111.9° | 109.5° |
C26 | C27 | H16 | 109.5° | 109.5° |
C26 | C27 | H17 | 109.5° | 109.5° |
C26 | C27 | H18 | 109.5° | 109.4° |
C27 | C26 | H23 | 109.6° | 109.5° |
C14 | C13 | C19 | 123.5° | 120.0° |
C13 | C14 | H20 | 118.8° | 120.2° |
C13 | C19 | C24 | 122.3° | 120.5° |
C13 | C19 | C20 | 123.0° | 120.5° |
C28 | C26 | O25 | 105.3° | 109.4° |
C28 | C26 | H23 | 109.9° | 109.4° |
C26 | C28 | H24 | 109.5° | 109.5° |
C26 | C28 | H25 | 109.4° | 109.4° |
C26 | C28 | H26 | 109.5° | 109.5° |
C26 | O25 | C23 | 125.0° | 117.0° |
O25 | C26 | H23 | 111.2° | 109.5° |
C19 | C24 | C23 | 121.6° | 118.3° |
C24 | C19 | C20 | 114.7° | 119.0° |
C19 | C24 | H15 | 119.2° | 120.8° |
C24 | C23 | O25 | 124.3° | 120.4° |
C24 | C23 | C22 | 118.4° | 119.2° |
C23 | C24 | H15 | 119.2° | 120.9° |
C19 | C20 | N21 | 122.1° | 120.7° |
C19 | C20 | H21 | 119.0° | 119.7° |
O25 | C23 | C22 | 117.4° | 120.4° |
C23 | C22 | N21 | 120.3° | 120.9° |
C23 | C22 | H22 | 119.9° | 119.6° |
C20 | N21 | C22 | 123.0° | 121.9° |
N21 | C20 | H21 | 119.0° | 119.6° |
N21 | C22 | H22 | 119.9° | 119.5° |
H2 | C2 | H3 | 109.5° | 109.6° |
H4 | C3 | H5 | 109.5° | 109.5° |
H6 | C5 | H7 | 109.5° | 109.5° |
H8 | C6 | H9 | 109.5° | 109.6° |
H10 | C7 | H11 | 109.5° | 109.4° |
H16 | C27 | H17 | 109.5° | 109.5° |
H16 | C27 | H18 | 109.5° | 109.4° |
H17 | C27 | H18 | 109.5° | 109.5° |
H24 | C28 | H25 | 109.5° | 109.5° |
H24 | C28 | H26 | 109.5° | 109.5° |
H25 | C28 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C5 | C6 | H6 | 119.7° | 120.1° |
O4 | C5 | C6 | H7 | 119.7° | 120.0° |
C5 | O4 | C3 | C2 | 59.7° | 61.2° |
O4 | C5 | C6 | C1 | 64.1° | 57.5° |
C5 | O4 | C3 | H4 | 179.8° | 58.7° |
C5 | O4 | C3 | H5 | 60.3° | 178.8° |
O4 | C5 | H6 | H7 | 120.9° | 120.1° |
O4 | C5 | C6 | H8 | 176.3° | 62.3° |
O4 | C5 | C6 | H9 | 55.4° | 177.5° |
C3 | O4 | C5 | C6 | 66.0° | 61.2° |
O4 | C3 | C2 | H4 | 120.1° | 119.9° |
O4 | C3 | C2 | H5 | 120.0° | 120.0° |
O4 | C3 | C2 | C1 | 52.3° | 57.6° |
O4 | C3 | C2 | H2 | 67.8° | 177.5° |
O4 | C3 | C2 | H3 | 172.4° | 62.3° |
O4 | C3 | H4 | H5 | 119.9° | 120.1° |
C3 | O4 | C5 | H6 | 53.6° | 178.8° |
C3 | O4 | C5 | H7 | 174.3° | 58.7° |
C5 | C6 | C1 | C2 | 60.3° | 56.9° |
C5 | C6 | C1 | H8 | 119.6° | 119.9° |
C5 | C6 | C1 | H9 | 119.6° | 119.9° |
C5 | C6 | C1 | C7 | 179.3° | 176.9° |
C5 | C6 | C1 | H1 | 58.1° | 63.0° |
C6 | C5 | H6 | H7 | 121.0° | 120.0° |
C5 | C6 | H8 | H9 | 121.3° | 120.2° |
C3 | C2 | C1 | H2 | 120.1° | 119.9° |
C3 | C2 | C1 | H3 | 120.1° | 119.9° |
C3 | C2 | C1 | C6 | 55.0° | 57.0° |
C3 | C2 | C1 | C7 | 178.4° | 176.9° |
C3 | C2 | C1 | H1 | 63.6° | 63.0° |
C3 | C2 | H2 | H3 | 119.7° | 120.2° |
C2 | C3 | H4 | H5 | 119.9° | 120.0° |
C2 | C1 | C6 | C7 | 120.4° | 119.9° |
C2 | C1 | C6 | H1 | 118.4° | 120.0° |
C2 | C1 | C7 | H1 | 117.8° | 120.2° |
C2 | C1 | C7 | N8 | 158.8° | 175.2° |
C1 | C2 | H2 | H3 | 119.7° | 120.1° |
C1 | C2 | C3 | H4 | 172.4° | 62.3° |
C1 | C2 | C3 | H5 | 67.7° | 177.6° |
C2 | C1 | C6 | H8 | 179.9° | 62.9° |
C2 | C1 | C6 | H9 | 59.3° | 176.9° |
C2 | C1 | C7 | H10 | 37.7° | 64.8° |
C2 | C1 | C7 | H11 | 80.2° | 55.2° |
C6 | C1 | C7 | H1 | 121.2° | 120.1° |
C6 | C1 | C7 | N8 | 37.8° | 65.1° |
C6 | C1 | C2 | H2 | 65.1° | 176.8° |
C6 | C1 | C2 | H3 | 175.1° | 63.0° |
C1 | C6 | C5 | H6 | 55.5° | 177.6° |
C1 | C6 | C5 | H7 | 176.2° | 62.4° |
C1 | C6 | H8 | H9 | 121.3° | 120.2° |
C6 | C1 | C7 | H10 | 83.2° | 54.9° |
C6 | C1 | C7 | H11 | 158.9° | 174.8° |
C1 | C7 | N8 | H10 | 121.0° | 120.0° |
C1 | C7 | N8 | H11 | 121.1° | 120.0° |
C1 | C7 | N8 | C9 | 121.5° | 180.0° |
C7 | C1 | C2 | H2 | 58.3° | 63.2° |
C7 | C1 | C2 | H3 | 61.5° | 56.9° |
C7 | C1 | C6 | H8 | 59.7° | 57.0° |
C7 | C1 | C6 | H9 | 61.2° | 63.2° |
C1 | C7 | H10 | H11 | 116.7° | 120.0° |
C1 | C7 | N8 | H19 | 58.4° | 0.0° |
C7 | N8 | C9 | H19 | 180.0° | 180.0° |
C7 | N8 | C9 | O29 | 3.4° | 0.0° |
C7 | N8 | C9 | C10 | 175.0° | 180.0° |
N8 | C7 | C1 | H1 | 83.4° | 55.0° |
N8 | C7 | H10 | H11 | 116.8° | 120.0° |
N8 | C9 | O29 | C10 | 178.4° | 180.0° |
N8 | C9 | C10 | N18 | 1.2° | 0.6° |
N8 | C9 | C10 | N11 | 174.8° | 179.9° |
C9 | N8 | C7 | H10 | 0.5° | 60.0° |
C9 | N8 | C7 | H11 | 117.4° | 60.0° |
O29 | C9 | C10 | N18 | 179.7° | 179.4° |
O29 | C9 | C10 | N11 | 3.7° | 0.0° |
O29 | C9 | N8 | H19 | 176.6° | 180.0° |
C9 | C10 | N18 | N11 | 176.6° | 179.5° |
C9 | C10 | N18 | C17 | 177.9° | 179.5° |
C9 | C10 | N11 | C16 | 176.7° | 179.9° |
C9 | C10 | N11 | C12 | 1.0° | 0.1° |
C10 | C9 | N8 | H19 | 5.0° | 0.0° |
C10 | N18 | C17 | C16 | 1.8° | 1.0° |
N18 | C10 | N11 | C16 | 0.2° | 0.5° |
N18 | C10 | N11 | C12 | 177.5° | 179.4° |
C10 | N18 | C17 | H14 | 178.2° | 179.0° |
C17 | N18 | C10 | N11 | 1.2° | 1.0° |
N18 | C17 | C16 | H14 | 180.0° | 180.0° |
N18 | C17 | C16 | N11 | 1.7° | 0.7° |
N18 | C17 | C16 | C15 | 178.7° | 180.0° |
C10 | N11 | C16 | C17 | 0.9° | 0.1° |
C10 | N11 | C16 | C12 | 178.0° | 180.0° |
C10 | N11 | C16 | C15 | 179.4° | 179.5° |
C10 | N11 | C12 | C13 | 177.4° | 180.0° |
C10 | N11 | C12 | H12 | 2.6° | 0.2° |
C17 | C16 | N11 | C15 | 179.7° | 179.5° |
C17 | C16 | N11 | C12 | 178.9° | 179.9° |
C17 | C16 | C15 | C14 | 178.4° | 180.0° |
C17 | C16 | C15 | H13 | 1.6° | 0.4° |
C16 | N11 | C12 | C13 | 0.0° | 0.0° |
N11 | C16 | C15 | C14 | 2.0° | 0.7° |
C16 | N11 | C12 | H12 | 180.0° | 179.8° |
N11 | C16 | C15 | H13 | 178.0° | 179.7° |
N11 | C16 | C17 | H14 | 178.3° | 179.3° |
C12 | N11 | C16 | C15 | 1.4° | 0.5° |
N11 | C12 | C13 | H12 | 180.0° | 179.7° |
N11 | C12 | C13 | C14 | 0.7° | 0.2° |
N11 | C12 | C13 | C19 | 179.5° | 179.8° |
C16 | C15 | C14 | H13 | 180.0° | 179.5° |
C16 | C15 | C14 | C13 | 1.3° | 0.5° |
C15 | C16 | C17 | H14 | 1.3° | 0.0° |
C16 | C15 | C14 | H20 | 178.7° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.1° |
C12 | C13 | C14 | C19 | 178.8° | 180.0° |
C12 | C13 | C19 | C24 | 6.8° | 115.3° |
C12 | C13 | C19 | C20 | 173.3° | 65.1° |
C12 | C13 | C14 | H20 | 179.9° | 179.5° |
C15 | C14 | C13 | H20 | 180.0° | 179.4° |
C15 | C14 | C13 | C19 | 178.8° | 180.0° |
C27 | C26 | C28 | O25 | 120.1° | 120.0° |
C27 | C26 | C28 | H23 | 120.1° | 120.0° |
C27 | C26 | O25 | H23 | 122.9° | 120.1° |
C27 | C26 | O25 | C23 | 66.2° | 155.1° |
C26 | C27 | H16 | H17 | 120.0° | 120.0° |
C26 | C27 | H16 | H18 | 120.0° | 120.0° |
C26 | C27 | H17 | H18 | 120.0° | 119.9° |
C27 | C26 | C28 | H24 | 180.0° | 180.0° |
C27 | C26 | C28 | H25 | 60.0° | 60.0° |
C27 | C26 | C28 | H26 | 60.0° | 60.0° |
C14 | C13 | C19 | C24 | 174.5° | 64.7° |
C14 | C13 | C19 | C20 | 5.4° | 115.0° |
C14 | C13 | C12 | H12 | 179.3° | 180.0° |
C13 | C14 | C15 | H13 | 178.7° | 179.9° |
C13 | C19 | C24 | C20 | 179.9° | 179.6° |
C13 | C19 | C24 | C23 | 179.3° | 179.7° |
C13 | C19 | C20 | N21 | 179.5° | 179.7° |
C19 | C13 | C12 | H12 | 0.5° | 0.0° |
C13 | C19 | C24 | H15 | 0.7° | 0.3° |
C19 | C13 | C14 | H20 | 1.1° | 0.5° |
C13 | C19 | C20 | H21 | 0.5° | 0.4° |
C28 | C26 | O25 | H23 | 118.9° | 119.9° |
C28 | C26 | O25 | C23 | 175.7° | 84.9° |
C28 | C26 | C27 | H16 | 180.0° | 60.0° |
C28 | C26 | C27 | H17 | 60.0° | 180.0° |
C28 | C26 | C27 | H18 | 60.0° | 60.0° |
C26 | C28 | H24 | H25 | 120.0° | 120.0° |
C26 | C28 | H24 | H26 | 120.0° | 120.0° |
C26 | C28 | H25 | H26 | 120.0° | 120.0° |
C26 | O25 | C23 | C24 | 15.1° | 5.5° |
C26 | O25 | C23 | C22 | 165.5° | 174.5° |
O25 | C26 | C27 | H16 | 64.0° | 179.9° |
O25 | C26 | C27 | H17 | 176.0° | 60.0° |
O25 | C26 | C27 | H18 | 56.0° | 60.0° |
O25 | C26 | C28 | H24 | 59.9° | 60.0° |
O25 | C26 | C28 | H25 | 60.1° | 180.0° |
O25 | C26 | C28 | H26 | 179.9° | 60.1° |
C19 | C24 | C23 | H15 | 180.0° | 180.0° |
C19 | C24 | C23 | O25 | 179.5° | 180.0° |
C19 | C24 | C23 | C22 | 0.2° | 0.0° |
C24 | C19 | C20 | N21 | 0.6° | 0.0° |
C24 | C19 | C20 | H21 | 179.4° | 180.0° |
C23 | C24 | C19 | C20 | 0.8° | 0.0° |
C24 | C23 | O25 | C22 | 179.4° | 180.0° |
C24 | C23 | C22 | N21 | 0.8° | 0.0° |
C24 | C23 | C22 | H22 | 179.2° | 180.0° |
C19 | C20 | N21 | H21 | 180.0° | 180.0° |
C19 | C20 | N21 | C22 | 0.4° | 0.0° |
C20 | C19 | C24 | H15 | 179.2° | 180.0° |
O25 | C23 | C22 | N21 | 178.6° | 180.0° |
O25 | C23 | C24 | H15 | 0.5° | 0.0° |
O25 | C23 | C22 | H22 | 1.4° | 0.0° |
C23 | O25 | C26 | H23 | 56.8° | 35.0° |
C23 | C22 | N21 | C20 | 1.2° | 0.0° |
C23 | C22 | N21 | H22 | 180.0° | 180.0° |
C22 | C23 | C24 | H15 | 179.8° | 180.0° |
C20 | N21 | C22 | H22 | 178.9° | 180.0° |
C22 | N21 | C20 | H21 | 179.6° | 180.0° |
H1 | C1 | C2 | H2 | 176.3° | 56.9° |
H1 | C1 | C2 | H3 | 56.5° | 177.1° |
H1 | C1 | C6 | H8 | 61.5° | 177.1° |
H1 | C1 | C6 | H9 | 177.7° | 56.9° |
H1 | C1 | C7 | H10 | 155.6° | 175.0° |
H1 | C1 | C7 | H11 | 37.7° | 65.0° |
H2 | C2 | C3 | H4 | 52.3° | 57.6° |
H2 | C2 | C3 | H5 | 172.2° | 62.5° |
H3 | C2 | C3 | H4 | 67.5° | 177.8° |
H3 | C2 | C3 | H5 | 52.4° | 57.7° |
H6 | C5 | C6 | H8 | 64.1° | 57.8° |
H6 | C5 | C6 | H9 | 175.1° | 62.4° |
H7 | C5 | C6 | H8 | 56.6° | 177.7° |
H7 | C5 | C6 | H9 | 64.2° | 57.5° |
H10 | C7 | N8 | H19 | 179.5° | 120.0° |
H11 | C7 | N8 | H19 | 62.6° | 120.0° |
H13 | C15 | C14 | H20 | 1.3° | 0.5° |
H16 | C27 | H17 | H18 | 120.0° | 120.0° |
H16 | C27 | C26 | H23 | 59.8° | 60.0° |
H17 | C27 | C26 | H23 | 60.2° | 60.1° |
H18 | C27 | C26 | H23 | 179.8° | 180.0° |
H23 | C26 | C28 | H24 | 59.9° | 59.9° |
H23 | C26 | C28 | H25 | 179.9° | 60.0° |
H23 | C26 | C28 | H26 | 60.1° | 180.0° |
H24 | C28 | H25 | H26 | 120.0° | 120.0° |