2OL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | sing | 1.53Å | 1.53Å | |
C29 | C24 | sing | 1.53Å | 1.53Å | |
C28 | C27 | sing | 1.53Å | 1.53Å | |
C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
O30 | C24 | sing | 1.43Å | 1.43Å | |
C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
C24 | C23 | sing | 1.47Å | 1.47Å | |
C24 | C25 | sing | 1.53Å | 1.53Å | |
C23 | C22 | trip | 1.17Å | 1.17Å | |
C22 | C11 | sing | 1.43Å | 1.43Å | |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
C8 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
C27 | C26 | sing | 1.53Å | 1.53Å | |
N7 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | N14 | sing | 1.39Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.53Å | 1.53Å | |
C6 | N14 | sing | 1.37Å | 1.37Å | Aromatic |
C6 | N5 | sing | 1.38Å | 1.38Å | |
N14 | C15 | sing | 1.39Å | 1.40Å | |
C4 | N5 | sing | 1.46Å | 1.47Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
O2 | C3 | sing | 1.43Å | 1.43Å | |
O2 | C1 | sing | 1.43Å | 1.43Å | |
C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
N20 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
C17 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
C19 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
C19 | N21 | sing | 1.38Å | 1.38Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
N5 | H8 | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
N21 | H14 | sing | 0.97Å | 1.00Å | |
N21 | H15 | sing | 0.97Å | 1.00Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C28 | H22 | sing | 1.09Å | 1.10Å | |
C28 | H23 | sing | 1.09Å | 1.10Å | |
C29 | H24 | sing | 1.09Å | 1.10Å | |
C29 | H25 | sing | 1.09Å | 1.10Å | |
O30 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | C24 | 111.1° | 109.4° |
C29 | C28 | C27 | 109.8° | 109.5° |
C29 | C28 | H22 | 109.4° | 109.4° |
C29 | C28 | H23 | 109.4° | 109.4° |
C28 | C29 | H24 | 109.1° | 109.5° |
C28 | C29 | H25 | 109.1° | 109.5° |
C29 | C24 | O30 | 109.8° | 109.5° |
C29 | C24 | C23 | 107.3° | 109.5° |
C29 | C24 | C25 | 110.1° | 109.5° |
C24 | C29 | H24 | 109.1° | 109.4° |
C24 | C29 | H25 | 109.1° | 109.5° |
C28 | C27 | C26 | 109.2° | 109.5° |
C28 | C27 | H20 | 109.5° | 109.4° |
C28 | C27 | H21 | 109.5° | 109.5° |
C27 | C28 | H22 | 109.4° | 109.5° |
C27 | C28 | H23 | 109.4° | 109.5° |
C9 | C10 | C11 | 119.9° | 120.5° |
C10 | C9 | C8 | 120.5° | 120.1° |
C10 | C9 | H9 | 119.8° | 120.0° |
C9 | C10 | H10 | 120.1° | 119.7° |
C10 | C11 | C22 | 121.2° | 119.9° |
C10 | C11 | C12 | 120.2° | 120.1° |
C11 | C10 | H10 | 120.1° | 119.7° |
O30 | C24 | C23 | 110.8° | 109.5° |
O30 | C24 | C25 | 110.0° | 109.5° |
C24 | O30 | H26 | 109.5° | 114.0° |
C9 | C8 | N7 | 133.3° | 133.2° |
C9 | C8 | C13 | 119.9° | 119.7° |
C8 | C9 | H9 | 119.7° | 120.0° |
C23 | C24 | C25 | 108.8° | 109.5° |
C24 | C23 | C22 | 179.0° | 180.0° |
C24 | C25 | C26 | 110.8° | 109.5° |
C24 | C25 | H16 | 109.1° | 109.4° |
C24 | C25 | H17 | 109.1° | 109.5° |
C23 | C22 | C11 | 175.7° | 180.0° |
C22 | C11 | C12 | 118.6° | 120.0° |
C11 | C12 | C13 | 120.7° | 119.6° |
C11 | C12 | H11 | 119.6° | 120.2° |
N7 | C8 | C13 | 106.8° | 107.1° |
C8 | N7 | C6 | 110.1° | 109.8° |
C8 | C13 | C12 | 118.7° | 120.1° |
C8 | C13 | N14 | 106.4° | 106.1° |
C27 | C26 | C25 | 110.0° | 109.5° |
C27 | C26 | H18 | 109.4° | 109.5° |
C27 | C26 | H19 | 109.3° | 109.4° |
C26 | C27 | H20 | 109.5° | 109.5° |
C26 | C27 | H21 | 109.5° | 109.5° |
N7 | C6 | N14 | 110.1° | 109.9° |
N7 | C6 | N5 | 126.3° | 125.1° |
C12 | C13 | N14 | 134.8° | 133.8° |
C13 | C12 | H11 | 119.7° | 120.2° |
C13 | N14 | C6 | 106.6° | 107.1° |
C13 | N14 | C15 | 129.2° | 126.4° |
C26 | C25 | H16 | 109.1° | 109.5° |
C26 | C25 | H17 | 109.1° | 109.5° |
C25 | C26 | H18 | 109.3° | 109.4° |
C25 | C26 | H19 | 109.3° | 109.5° |
N14 | C6 | N5 | 123.7° | 125.1° |
C6 | N14 | C15 | 124.2° | 126.5° |
C6 | N5 | C4 | 122.5° | 120.0° |
C6 | N5 | H8 | 106.2° | 120.0° |
N14 | C15 | C16 | 123.9° | 120.5° |
N14 | C15 | N20 | 118.7° | 120.4° |
N5 | C4 | C3 | 110.4° | 109.5° |
N5 | C4 | H6 | 109.2° | 109.5° |
N5 | C4 | H7 | 109.3° | 109.5° |
C4 | N5 | H8 | 106.1° | 120.0° |
C4 | C3 | O2 | 108.6° | 109.5° |
C4 | C3 | H4 | 109.7° | 109.4° |
C4 | C3 | H5 | 109.7° | 109.5° |
C3 | C4 | H6 | 109.3° | 109.5° |
C3 | C4 | H7 | 109.3° | 109.5° |
C3 | O2 | C1 | 114.6° | 114.0° |
O2 | C3 | H4 | 109.7° | 109.5° |
O2 | C3 | H5 | 109.7° | 109.5° |
O2 | C1 | H1 | 109.5° | 109.5° |
O2 | C1 | H2 | 109.5° | 109.5° |
O2 | C1 | H3 | 109.5° | 109.4° |
C16 | C15 | N20 | 117.4° | 119.1° |
C15 | C16 | C17 | 119.5° | 118.5° |
C15 | C16 | H12 | 120.3° | 120.8° |
C15 | N20 | C19 | 121.8° | 120.6° |
C16 | C17 | N18 | 119.3° | 119.3° |
C17 | C16 | H12 | 120.3° | 120.7° |
C16 | C17 | H13 | 120.3° | 120.4° |
N20 | C19 | N18 | 121.8° | 121.6° |
N20 | C19 | N21 | 119.0° | 119.2° |
C17 | N18 | C19 | 120.2° | 120.9° |
N18 | C17 | H13 | 120.4° | 120.3° |
N18 | C19 | N21 | 119.2° | 119.2° |
C19 | N21 | H14 | 109.5° | 120.0° |
C19 | N21 | H15 | 109.5° | 120.1° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.4° |
H4 | C3 | H5 | 109.5° | 109.4° |
H6 | C4 | H7 | 109.4° | 109.4° |
H14 | N21 | H15 | 109.5° | 119.9° |
H16 | C25 | H17 | 109.5° | 109.5° |
H18 | C26 | H19 | 109.5° | 109.5° |
H20 | C27 | H21 | 109.5° | 109.5° |
H22 | C28 | H23 | 109.5° | 109.5° |
H24 | C29 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | C24 | H24 | 120.2° | 120.0° |
C28 | C29 | C24 | H25 | 120.2° | 120.0° |
C29 | C28 | C27 | H22 | 120.0° | 120.0° |
C29 | C28 | C27 | H23 | 120.1° | 120.0° |
C28 | C29 | C24 | O30 | 65.3° | 180.0° |
C28 | C29 | C24 | C23 | 174.2° | 60.0° |
C28 | C29 | C24 | C25 | 56.0° | 60.0° |
C29 | C28 | C27 | C26 | 60.0° | 60.0° |
C29 | C28 | C27 | H20 | 59.9° | 60.0° |
C29 | C28 | C27 | H21 | 179.9° | 180.0° |
C29 | C28 | H22 | H23 | 119.9° | 119.9° |
C28 | C29 | H24 | H25 | 119.3° | 120.0° |
C24 | C29 | C28 | C27 | 58.3° | 60.0° |
C29 | C24 | O30 | C23 | 118.3° | 120.0° |
C29 | C24 | O30 | C25 | 121.4° | 120.0° |
C29 | C24 | C23 | C25 | 119.1° | 120.0° |
C29 | C24 | C23 | C22 | 145.9° | 127.5° |
C29 | C24 | C25 | C26 | 55.9° | 60.0° |
C29 | C24 | C25 | H16 | 176.1° | 60.0° |
C29 | C24 | C25 | H17 | 64.3° | 180.0° |
C24 | C29 | C28 | H22 | 178.3° | 180.0° |
C24 | C29 | C28 | H23 | 61.8° | 60.0° |
C24 | C29 | H24 | H25 | 119.3° | 120.0° |
C29 | C24 | O30 | H26 | 180.0° | 60.1° |
C28 | C27 | C26 | H20 | 120.0° | 119.9° |
C28 | C27 | C26 | H21 | 120.0° | 120.0° |
C28 | C27 | C26 | C25 | 60.3° | 60.0° |
C28 | C27 | C26 | H18 | 179.6° | 180.0° |
C28 | C27 | C26 | H19 | 59.8° | 60.0° |
C28 | C27 | H20 | H21 | 120.1° | 120.0° |
C27 | C28 | H22 | H23 | 119.9° | 120.1° |
C27 | C28 | C29 | H24 | 178.5° | 180.0° |
C27 | C28 | C29 | H25 | 62.0° | 60.0° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C10 | C9 | C8 | H9 | 180.0° | 179.9° |
C9 | C10 | C11 | C22 | 179.3° | 180.0° |
C9 | C10 | C11 | C12 | 1.1° | 0.1° |
C10 | C9 | C8 | N7 | 179.8° | 180.0° |
C10 | C9 | C8 | C13 | 0.3° | 0.1° |
C11 | C10 | C9 | C8 | 0.8° | 0.1° |
C10 | C11 | C22 | C23 | 161.6° | 101.3° |
C10 | C11 | C22 | C12 | 178.3° | 179.9° |
C10 | C11 | C12 | C13 | 0.8° | 0.1° |
C11 | C10 | C9 | H9 | 179.2° | 180.0° |
C10 | C11 | C12 | H11 | 179.2° | 180.0° |
O30 | C24 | C23 | C25 | 121.0° | 120.0° |
O30 | C24 | C23 | C22 | 26.1° | 112.5° |
O30 | C24 | C25 | C26 | 65.2° | 180.0° |
O30 | C24 | C25 | H16 | 55.0° | 60.0° |
O30 | C24 | C25 | H17 | 174.6° | 60.0° |
O30 | C24 | C29 | H24 | 54.9° | 60.0° |
O30 | C24 | C29 | H25 | 174.4° | 60.0° |
C9 | C8 | N7 | C13 | 179.9° | 179.9° |
C9 | C8 | N7 | C6 | 179.9° | 180.0° |
C9 | C8 | C13 | C12 | 0.0° | 0.0° |
C9 | C8 | C13 | N14 | 179.8° | 180.0° |
C8 | C9 | C10 | H10 | 179.1° | 180.0° |
C24 | C23 | C22 | C11 | 150.1° | 86.3° |
C23 | C24 | C25 | C26 | 173.3° | 60.0° |
C23 | C24 | C25 | H16 | 66.5° | 180.0° |
C23 | C24 | C25 | H17 | 53.1° | 60.0° |
C23 | C24 | C29 | H24 | 65.6° | 60.0° |
C23 | C24 | C29 | H25 | 53.9° | 180.0° |
C23 | C24 | O30 | H26 | 61.6° | 59.9° |
C25 | C24 | C23 | C22 | 94.9° | 7.5° |
C24 | C25 | C26 | C27 | 58.7° | 60.0° |
C24 | C25 | C26 | H16 | 120.2° | 120.0° |
C24 | C25 | C26 | H17 | 120.2° | 120.0° |
C24 | C25 | H16 | H17 | 119.4° | 120.0° |
C24 | C25 | C26 | H18 | 178.8° | 180.0° |
C24 | C25 | C26 | H19 | 61.4° | 60.0° |
C25 | C24 | C29 | H24 | 176.2° | 180.0° |
C25 | C24 | C29 | H25 | 64.3° | 60.0° |
C25 | C24 | O30 | H26 | 58.6° | 179.9° |
C23 | C22 | C11 | C12 | 20.1° | 78.8° |
C22 | C11 | C12 | C13 | 179.1° | 180.0° |
C22 | C11 | C10 | H10 | 0.6° | 0.1° |
C22 | C11 | C12 | H11 | 0.8° | 0.1° |
C11 | C12 | C13 | C8 | 0.3° | 0.0° |
C11 | C12 | C13 | H11 | 180.0° | 179.9° |
C11 | C12 | C13 | N14 | 179.5° | 180.0° |
C12 | C11 | C10 | H10 | 178.9° | 180.0° |
N7 | C8 | C13 | C12 | 180.0° | 180.0° |
N7 | C8 | C13 | N14 | 0.1° | 0.0° |
C8 | N7 | C6 | N14 | 0.2° | 0.0° |
C8 | N7 | C6 | N5 | 179.9° | 179.8° |
N7 | C8 | C9 | H9 | 0.2° | 0.0° |
C13 | C8 | N7 | C6 | 0.0° | 0.0° |
C8 | C13 | C12 | N14 | 179.8° | 180.0° |
C8 | C13 | N14 | C6 | 0.2° | 0.0° |
C8 | C13 | N14 | C15 | 179.5° | 179.7° |
C13 | C8 | C9 | H9 | 179.7° | 180.0° |
C8 | C13 | C12 | H11 | 179.7° | 180.0° |
C27 | C26 | C25 | H18 | 120.1° | 120.0° |
C27 | C26 | C25 | H19 | 120.1° | 120.0° |
C27 | C26 | C25 | H16 | 178.9° | 60.0° |
C27 | C26 | C25 | H17 | 61.5° | 180.0° |
C27 | C26 | H18 | H19 | 119.8° | 120.0° |
C26 | C27 | H20 | H21 | 120.1° | 120.0° |
C26 | C27 | C28 | H22 | 180.0° | 180.0° |
C26 | C27 | C28 | H23 | 60.1° | 60.0° |
N7 | C6 | N14 | C13 | 0.3° | 0.0° |
N7 | C6 | N14 | N5 | 179.9° | 179.8° |
N7 | C6 | N14 | C15 | 179.6° | 179.7° |
N7 | C6 | N5 | C4 | 14.8° | 4.9° |
N7 | C6 | N5 | H8 | 107.0° | 175.2° |
C12 | C13 | N14 | C6 | 180.0° | 180.0° |
C12 | C13 | N14 | C15 | 0.7° | 0.3° |
C13 | N14 | C6 | C15 | 179.3° | 179.7° |
C13 | N14 | C6 | N5 | 179.8° | 179.8° |
C13 | N14 | C15 | C16 | 22.1° | 47.5° |
C13 | N14 | C15 | N20 | 157.9° | 132.2° |
N14 | C13 | C12 | H11 | 0.5° | 0.1° |
C26 | C25 | H16 | H17 | 119.4° | 120.1° |
C25 | C26 | H18 | H19 | 119.8° | 120.0° |
C25 | C26 | C27 | H20 | 59.7° | 60.0° |
C25 | C26 | C27 | H21 | 179.8° | 180.0° |
N14 | C6 | N5 | C4 | 165.3° | 174.9° |
C6 | N14 | C15 | C16 | 158.7° | 132.8° |
C6 | N14 | C15 | N20 | 21.3° | 47.4° |
N14 | C6 | N5 | H8 | 72.9° | 5.1° |
N5 | C6 | N14 | C15 | 0.5° | 0.1° |
C6 | N5 | C4 | H8 | 121.8° | 179.9° |
C6 | N5 | C4 | C3 | 103.2° | 179.9° |
C6 | N5 | C4 | H6 | 17.0° | 60.0° |
C6 | N5 | C4 | H7 | 136.7° | 59.9° |
N14 | C15 | C16 | N20 | 180.0° | 179.8° |
N14 | C15 | C16 | C17 | 180.0° | 180.0° |
N14 | C15 | N20 | C19 | 179.9° | 179.7° |
N14 | C15 | C16 | H12 | 0.1° | 0.0° |
N5 | C4 | C3 | H6 | 120.1° | 120.0° |
N5 | C4 | C3 | H7 | 120.2° | 120.0° |
N5 | C4 | C3 | O2 | 95.2° | 65.0° |
N5 | C4 | C3 | H4 | 144.9° | 55.0° |
N5 | C4 | C3 | H5 | 24.7° | 174.9° |
N5 | C4 | H6 | H7 | 119.6° | 120.0° |
C4 | C3 | O2 | H4 | 119.9° | 120.0° |
C4 | C3 | O2 | H5 | 119.9° | 120.1° |
C4 | C3 | O2 | C1 | 156.6° | 180.0° |
C4 | C3 | H4 | H5 | 120.4° | 120.0° |
C3 | C4 | H6 | H7 | 119.6° | 120.0° |
C3 | C4 | N5 | H8 | 135.0° | 0.0° |
C3 | O2 | C1 | H1 | 180.0° | 60.0° |
C3 | O2 | C1 | H2 | 60.0° | 180.0° |
C3 | O2 | C1 | H3 | 60.0° | 60.0° |
O2 | C3 | H4 | H5 | 120.4° | 120.0° |
O2 | C3 | C4 | H6 | 25.0° | 175.0° |
O2 | C3 | C4 | H7 | 144.6° | 55.0° |
O2 | C1 | H1 | H2 | 120.0° | 120.1° |
O2 | C1 | H1 | H3 | 120.0° | 120.0° |
O2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | O2 | C3 | H4 | 83.6° | 60.0° |
C1 | O2 | C3 | H5 | 36.7° | 60.0° |
C15 | C16 | C17 | H12 | 180.0° | 180.0° |
C16 | C15 | N20 | C19 | 0.1° | 0.5° |
C15 | C16 | C17 | N18 | 0.2° | 0.0° |
C15 | C16 | C17 | H13 | 179.8° | 180.0° |
N20 | C15 | C16 | C17 | 0.1° | 0.3° |
C15 | N20 | C19 | N18 | 0.1° | 0.6° |
C15 | N20 | C19 | N21 | 179.9° | 179.7° |
N20 | C15 | C16 | H12 | 179.9° | 179.8° |
C16 | C17 | N18 | H13 | 180.0° | 180.0° |
C16 | C17 | N18 | C19 | 0.3° | 0.0° |
N20 | C19 | N18 | C17 | 0.1° | 0.3° |
N20 | C19 | N18 | N21 | 180.0° | 179.7° |
N20 | C19 | N21 | H14 | 0.0° | 179.8° |
N20 | C19 | N21 | H15 | 120.0° | 0.4° |
C17 | N18 | C19 | N21 | 179.9° | 180.0° |
N18 | C17 | C16 | H12 | 179.7° | 180.0° |
C19 | N18 | C17 | H13 | 179.7° | 180.0° |
N18 | C19 | N21 | H14 | 180.0° | 0.1° |
N18 | C19 | N21 | H15 | 60.0° | 179.9° |
C19 | N21 | H14 | H15 | 120.0° | 179.9° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C3 | C4 | H6 | 94.9° | 65.0° |
H4 | C3 | C4 | H7 | 24.8° | 175.1° |
H5 | C3 | C4 | H6 | 144.8° | 54.9° |
H5 | C3 | C4 | H7 | 95.5° | 65.0° |
H6 | C4 | N5 | H8 | 104.8° | 120.0° |
H7 | C4 | N5 | H8 | 14.9° | 120.0° |
H9 | C9 | C10 | H10 | 0.9° | 0.1° |
H12 | C16 | C17 | H13 | 0.2° | 0.0° |
H16 | C25 | C26 | H18 | 61.0° | 60.0° |
H16 | C25 | C26 | H19 | 58.8° | 180.0° |
H17 | C25 | C26 | H18 | 58.6° | 60.0° |
H17 | C25 | C26 | H19 | 178.4° | 60.0° |
H18 | C26 | C27 | H20 | 60.4° | 60.0° |
H18 | C26 | C27 | H21 | 59.7° | 60.0° |
H19 | C26 | C27 | H20 | 179.8° | 180.0° |
H19 | C26 | C27 | H21 | 60.2° | 60.0° |
H20 | C27 | C28 | H22 | 60.1° | 60.0° |
H20 | C27 | C28 | H23 | 180.0° | 180.0° |
H21 | C27 | C28 | H22 | 60.0° | 60.0° |
H21 | C27 | C28 | H23 | 59.9° | 60.1° |
H22 | C28 | C29 | H24 | 61.4° | 60.0° |
H22 | C28 | C29 | H25 | 58.1° | 60.0° |
H23 | C28 | C29 | H24 | 58.5° | 60.0° |
H23 | C28 | C29 | H25 | 178.0° | 180.0° |