VMC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O26 | C22 | sing | 1.36Å | 1.37Å | |
C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
C28 | O27 | sing | 1.43Å | 1.44Å | |
C23 | O27 | sing | 1.36Å | 1.39Å | |
C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | C9 | sing | 1.48Å | 1.49Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C7 | N8 | sing | 1.47Å | 1.48Å | |
C6 | C3 | sing | 1.53Å | 1.53Å | |
C9 | N8 | sing | 1.37Å | 1.34Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.49Å | Aromatic |
N8 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
C25 | N2 | sing | 1.47Å | 1.48Å | |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | N2 | sing | 1.47Å | 1.48Å | |
C3 | C4 | sing | 1.54Å | 1.53Å | |
N2 | C1 | sing | 1.48Å | 1.48Å | |
C12 | N11 | doub | 1.30Å | 1.35Å | Aromatic |
C10 | C13 | sing | 1.48Å | 1.49Å | |
C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.55Å | 1.52Å | |
C1 | C5 | sing | 1.55Å | 1.52Å | |
C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
O26 | H1 | sing | 0.97Å | 0.95Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C28 | H4 | sing | 1.09Å | 1.10Å | |
C28 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å | |
C6 | H17 | sing | 1.09Å | 1.10Å | |
C3 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C4 | H23 | sing | 1.09Å | 1.10Å | |
C4 | H24 | sing | 1.09Å | 1.10Å | |
C5 | H25 | sing | 1.09Å | 1.10Å | |
C5 | H26 | sing | 1.09Å | 1.10Å | |
C1 | H27 | sing | 1.09Å | 1.10Å | |
C1 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O26 | C22 | C21 | 116.5° | 119.9° |
O26 | C22 | C23 | 123.6° | 119.9° |
C22 | O26 | H1 | 109.5° | 114.0° |
C22 | C21 | C20 | 120.8° | 120.1° |
C21 | C22 | C23 | 119.9° | 120.2° |
C22 | C21 | H2 | 119.6° | 119.9° |
C21 | C20 | C19 | 119.8° | 120.0° |
C20 | C21 | H2 | 119.6° | 120.0° |
C21 | C20 | H3 | 120.1° | 120.0° |
C22 | C23 | O27 | 126.1° | 120.0° |
C22 | C23 | C24 | 118.4° | 120.0° |
C20 | C19 | C24 | 120.1° | 119.8° |
C20 | C19 | C9 | 119.5° | 120.0° |
C19 | C20 | H3 | 120.1° | 120.0° |
C28 | O27 | C23 | 129.4° | 117.0° |
O27 | C28 | H4 | 109.5° | 109.5° |
O27 | C28 | H5 | 109.5° | 109.4° |
O27 | C28 | H6 | 109.4° | 109.4° |
O27 | C23 | C24 | 115.5° | 120.0° |
C23 | C24 | C19 | 121.1° | 119.8° |
C23 | C24 | H7 | 119.5° | 120.1° |
C24 | C19 | C9 | 120.4° | 120.1° |
C19 | C24 | H7 | 119.5° | 120.1° |
C19 | C9 | N8 | 123.3° | 126.9° |
C19 | C9 | C10 | 130.5° | 126.8° |
C6 | C7 | N8 | 115.8° | 109.5° |
C7 | C6 | C3 | 116.1° | 109.5° |
C6 | C7 | H14 | 107.9° | 109.4° |
C6 | C7 | H15 | 107.8° | 109.5° |
C7 | C6 | H16 | 107.8° | 109.4° |
C7 | C6 | H17 | 107.8° | 109.5° |
C7 | N8 | C9 | 125.9° | 126.4° |
C7 | N8 | C12 | 125.4° | 126.3° |
N8 | C7 | H14 | 107.9° | 109.5° |
N8 | C7 | H15 | 107.9° | 109.4° |
C6 | C3 | N2 | 111.2° | 109.9° |
C6 | C3 | C4 | 112.3° | 109.9° |
C3 | C6 | H16 | 107.8° | 109.5° |
C3 | C6 | H17 | 107.8° | 109.5° |
C6 | C3 | H18 | 109.2° | 109.9° |
N8 | C9 | C10 | 106.1° | 106.2° |
C9 | N8 | C12 | 108.7° | 107.3° |
C9 | C10 | C13 | 130.5° | 126.3° |
C9 | C10 | N11 | 105.7° | 107.4° |
N8 | C12 | N11 | 111.0° | 109.4° |
N8 | C12 | H13 | 124.6° | 125.3° |
C25 | N2 | C3 | 114.8° | 111.0° |
C25 | N2 | C1 | 113.2° | 111.0° |
N2 | C25 | H20 | 109.5° | 109.5° |
N2 | C25 | H21 | 109.4° | 109.5° |
N2 | C25 | H22 | 109.5° | 109.5° |
C17 | C18 | C13 | 119.9° | 119.9° |
C18 | C17 | C16 | 120.4° | 120.2° |
C17 | C18 | H8 | 120.1° | 120.0° |
C18 | C17 | H9 | 119.8° | 119.9° |
C18 | C13 | C10 | 121.2° | 120.2° |
C18 | C13 | C14 | 119.6° | 119.7° |
C13 | C18 | H8 | 120.0° | 120.1° |
N2 | C3 | C4 | 105.1° | 107.2° |
C3 | N2 | C1 | 106.2° | 108.6° |
N2 | C3 | H18 | 109.8° | 109.9° |
C3 | C4 | C5 | 106.3° | 103.0° |
C4 | C3 | H18 | 109.2° | 110.0° |
C3 | C4 | H23 | 110.3° | 110.7° |
C3 | C4 | H24 | 110.3° | 110.7° |
N2 | C1 | C5 | 105.9° | 104.8° |
N2 | C1 | H27 | 110.4° | 110.4° |
N2 | C1 | H28 | 110.3° | 110.4° |
C12 | N11 | C10 | 108.5° | 109.6° |
N11 | C12 | H13 | 124.5° | 125.3° |
C13 | C10 | N11 | 123.8° | 126.3° |
C10 | C13 | C14 | 119.1° | 120.1° |
C17 | C16 | C15 | 119.7° | 120.3° |
C16 | C17 | H9 | 119.8° | 119.9° |
C17 | C16 | H10 | 120.2° | 119.9° |
C13 | C14 | C15 | 120.3° | 119.9° |
C13 | C14 | H12 | 119.8° | 120.0° |
C4 | C5 | C1 | 106.0° | 101.7° |
C5 | C4 | H23 | 110.3° | 110.7° |
C5 | C4 | H24 | 110.3° | 110.8° |
C4 | C5 | H25 | 110.3° | 111.0° |
C4 | C5 | H26 | 110.3° | 111.0° |
C1 | C5 | H25 | 110.3° | 111.0° |
C1 | C5 | H26 | 110.3° | 111.0° |
C5 | C1 | H27 | 110.4° | 110.4° |
C5 | C1 | H28 | 110.4° | 110.4° |
C16 | C15 | C14 | 120.1° | 120.1° |
C15 | C16 | H10 | 120.2° | 119.8° |
C16 | C15 | H11 | 120.0° | 119.9° |
C14 | C15 | H11 | 120.0° | 119.9° |
C15 | C14 | H12 | 119.9° | 120.1° |
H4 | C28 | H5 | 109.5° | 109.5° |
H4 | C28 | H6 | 109.4° | 109.5° |
H5 | C28 | H6 | 109.5° | 109.5° |
H14 | C7 | H15 | 109.5° | 109.5° |
H16 | C6 | H17 | 109.5° | 109.5° |
H20 | C25 | H21 | 109.5° | 109.4° |
H20 | C25 | H22 | 109.5° | 109.5° |
H21 | C25 | H22 | 109.5° | 109.5° |
H23 | C4 | H24 | 109.4° | 110.8° |
H25 | C5 | H26 | 109.4° | 110.9° |
H27 | C1 | H28 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O26 | C22 | C21 | C23 | 179.1° | 179.7° |
O26 | C22 | C21 | C20 | 179.7° | 180.0° |
O26 | C22 | C23 | O27 | 0.9° | 0.0° |
O26 | C22 | C23 | C24 | 179.8° | 180.0° |
O26 | C22 | C21 | H2 | 0.3° | 0.0° |
C22 | C21 | C20 | H2 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 0.9° | 0.0° |
C21 | C22 | C23 | O27 | 179.9° | 179.7° |
C21 | C22 | C23 | C24 | 0.8° | 0.3° |
C21 | C22 | O26 | H1 | 180.0° | 89.7° |
C22 | C21 | C20 | H3 | 179.1° | 180.0° |
C20 | C21 | C22 | C23 | 0.6° | 0.3° |
C21 | C20 | C19 | H3 | 180.0° | 180.0° |
C21 | C20 | C19 | C24 | 1.3° | 0.2° |
C21 | C20 | C19 | C9 | 178.8° | 180.0° |
C22 | C23 | O27 | C28 | 20.9° | 180.0° |
C22 | C23 | O27 | C24 | 179.3° | 180.0° |
C22 | C23 | C24 | C19 | 1.2° | 0.1° |
C23 | C22 | O26 | H1 | 1.0° | 90.0° |
C23 | C22 | C21 | H2 | 179.4° | 179.7° |
C22 | C23 | C24 | H7 | 178.8° | 180.0° |
C20 | C19 | C24 | C23 | 1.5° | 0.2° |
C20 | C19 | C24 | C9 | 177.5° | 179.8° |
C20 | C19 | C9 | N8 | 86.9° | 56.6° |
C20 | C19 | C9 | C10 | 93.7° | 123.8° |
C19 | C20 | C21 | H2 | 179.1° | 180.0° |
C20 | C19 | C24 | H7 | 178.5° | 179.7° |
C28 | O27 | C23 | C24 | 159.8° | 0.0° |
O27 | C28 | H4 | H5 | 120.0° | 120.0° |
O27 | C28 | H4 | H6 | 120.0° | 120.0° |
O27 | C28 | H5 | H6 | 120.0° | 119.9° |
O27 | C23 | C24 | C19 | 179.4° | 180.0° |
C23 | O27 | C28 | H4 | 180.0° | 180.0° |
C23 | O27 | C28 | H5 | 60.0° | 60.0° |
C23 | O27 | C28 | H6 | 60.0° | 60.0° |
O27 | C23 | C24 | H7 | 0.6° | 0.0° |
C23 | C24 | C19 | H7 | 180.0° | 180.0° |
C23 | C24 | C19 | C9 | 179.0° | 180.0° |
C24 | C19 | C9 | N8 | 90.6° | 123.6° |
C24 | C19 | C9 | C10 | 88.8° | 56.0° |
C24 | C19 | C20 | H3 | 178.7° | 179.8° |
C19 | C9 | N8 | C7 | 0.9° | 0.1° |
C19 | C9 | N8 | C10 | 179.6° | 179.7° |
C19 | C9 | N8 | C12 | 179.9° | 179.8° |
C19 | C9 | C10 | C13 | 0.5° | 0.0° |
C19 | C9 | C10 | N11 | 179.8° | 180.0° |
C9 | C19 | C20 | H3 | 1.2° | 0.0° |
C9 | C19 | C24 | H7 | 1.0° | 0.1° |
C6 | C7 | N8 | H14 | 120.9° | 120.0° |
C6 | C7 | N8 | H15 | 120.9° | 120.0° |
C7 | C6 | C3 | H16 | 120.9° | 120.0° |
C7 | C6 | C3 | H17 | 121.0° | 120.0° |
C6 | C7 | N8 | C9 | 72.3° | 92.5° |
C6 | C7 | N8 | C12 | 108.9° | 87.2° |
C7 | C6 | C3 | N2 | 174.3° | 66.4° |
C7 | C6 | C3 | C4 | 56.8° | 175.8° |
C6 | C7 | H14 | H15 | 117.1° | 120.0° |
C7 | C6 | H16 | H17 | 117.0° | 120.0° |
C7 | C6 | C3 | H18 | 64.5° | 54.6° |
N8 | C7 | C6 | C3 | 37.7° | 175.6° |
C7 | N8 | C9 | C12 | 179.0° | 179.7° |
C7 | N8 | C9 | C10 | 179.5° | 179.8° |
C7 | N8 | C12 | N11 | 179.7° | 179.7° |
C7 | N8 | C12 | H13 | 0.3° | 0.1° |
N8 | C7 | H14 | H15 | 117.1° | 120.0° |
N8 | C7 | C6 | H16 | 83.2° | 55.6° |
N8 | C7 | C6 | H17 | 158.7° | 64.4° |
C6 | C3 | N2 | C25 | 80.1° | 119.3° |
C6 | C3 | N2 | C4 | 121.7° | 119.4° |
C6 | C3 | N2 | H18 | 120.9° | 121.0° |
C6 | C3 | C4 | H18 | 121.3° | 121.1° |
C6 | C3 | N2 | C1 | 153.9° | 118.4° |
C6 | C3 | C4 | C5 | 141.6° | 141.7° |
C3 | C6 | C7 | H14 | 83.2° | 64.4° |
C3 | C6 | C7 | H15 | 158.6° | 55.6° |
C3 | C6 | H16 | H17 | 117.0° | 120.0° |
C6 | C3 | C4 | H23 | 22.1° | 23.4° |
C6 | C3 | C4 | H24 | 98.9° | 99.9° |
C9 | N8 | C12 | N11 | 0.7° | 0.5° |
N8 | C9 | C10 | C13 | 180.0° | 179.7° |
N8 | C9 | C10 | N11 | 0.3° | 0.3° |
C9 | N8 | C12 | H13 | 179.3° | 179.9° |
C9 | N8 | C7 | H14 | 166.7° | 147.5° |
C9 | N8 | C7 | H15 | 48.5° | 27.5° |
C10 | C9 | N8 | C12 | 0.6° | 0.5° |
C9 | C10 | C13 | C18 | 43.7° | 34.7° |
C9 | C10 | N11 | C12 | 0.1° | 0.0° |
C9 | C10 | C13 | N11 | 179.6° | 180.0° |
C9 | C10 | C13 | C14 | 138.1° | 145.0° |
N8 | C12 | N11 | H13 | 180.0° | 179.6° |
N8 | C12 | N11 | C10 | 0.5° | 0.3° |
C12 | N8 | C7 | H14 | 12.1° | 32.8° |
C12 | N8 | C7 | H15 | 130.2° | 152.8° |
C25 | N2 | C3 | C1 | 125.9° | 122.3° |
C25 | N2 | C3 | C4 | 158.1° | 121.3° |
C25 | N2 | C1 | C5 | 158.1° | 98.2° |
C25 | N2 | C3 | H18 | 40.8° | 1.7° |
N2 | C25 | H20 | H21 | 120.0° | 120.0° |
N2 | C25 | H20 | H22 | 120.0° | 120.0° |
N2 | C25 | H21 | H22 | 120.0° | 120.1° |
C25 | N2 | C1 | H27 | 38.7° | 20.7° |
C25 | N2 | C1 | H28 | 82.4° | 143.0° |
C17 | C18 | C13 | H8 | 180.0° | 180.0° |
C17 | C18 | C13 | C10 | 179.0° | 180.0° |
C18 | C17 | C16 | H9 | 180.0° | 180.0° |
C17 | C18 | C13 | C14 | 0.9° | 0.3° |
C18 | C17 | C16 | C15 | 0.2° | 0.1° |
C18 | C17 | C16 | H10 | 179.8° | 179.9° |
C18 | C13 | C10 | C14 | 178.1° | 179.7° |
C18 | C13 | C10 | N11 | 135.9° | 145.3° |
C13 | C18 | C17 | C16 | 0.4° | 0.1° |
C18 | C13 | C14 | C15 | 0.8° | 0.6° |
C13 | C18 | C17 | H9 | 179.6° | 180.0° |
C18 | C13 | C14 | H12 | 179.2° | 179.7° |
N2 | C3 | C4 | H18 | 117.7° | 119.5° |
N2 | C3 | C4 | C5 | 20.6° | 22.2° |
C3 | N2 | C1 | C5 | 31.3° | 24.1° |
N2 | C3 | C6 | H16 | 64.8° | 53.5° |
N2 | C3 | C6 | H17 | 53.3° | 173.5° |
C3 | N2 | C25 | H20 | 180.0° | 60.0° |
C3 | N2 | C25 | H21 | 60.0° | 180.0° |
C3 | N2 | C25 | H22 | 60.0° | 60.0° |
N2 | C3 | C4 | H23 | 98.9° | 96.1° |
N2 | C3 | C4 | H24 | 140.1° | 140.7° |
C3 | N2 | C1 | H27 | 88.2° | 142.9° |
C3 | N2 | C1 | H28 | 150.7° | 94.8° |
C4 | C3 | N2 | C1 | 32.2° | 1.0° |
C3 | C4 | C5 | H23 | 119.5° | 118.3° |
C3 | C4 | C5 | H24 | 119.5° | 118.4° |
C3 | C4 | C5 | C1 | 1.8° | 35.6° |
C4 | C3 | C6 | H16 | 177.7° | 64.3° |
C4 | C3 | C6 | H17 | 64.2° | 55.7° |
C3 | C4 | H23 | H24 | 121.5° | 123.2° |
C3 | C4 | C5 | H25 | 121.3° | 153.8° |
C3 | C4 | C5 | H26 | 117.7° | 82.5° |
N2 | C1 | C5 | C4 | 17.8° | 37.1° |
N2 | C1 | C5 | H27 | 119.5° | 118.8° |
N2 | C1 | C5 | H28 | 119.4° | 118.8° |
C1 | N2 | C3 | H18 | 85.1° | 120.6° |
C1 | N2 | C25 | H20 | 57.8° | 179.1° |
C1 | N2 | C25 | H21 | 62.2° | 59.2° |
C1 | N2 | C25 | H22 | 177.8° | 60.9° |
N2 | C1 | C5 | H25 | 101.7° | 155.2° |
N2 | C1 | C5 | H26 | 137.3° | 81.0° |
N2 | C1 | H27 | H28 | 121.6° | 122.3° |
C12 | N11 | C10 | C13 | 179.6° | 180.0° |
C10 | C13 | C14 | C15 | 179.0° | 179.7° |
C10 | C13 | C18 | H8 | 0.9° | 0.0° |
C10 | C13 | C14 | H12 | 1.0° | 0.0° |
N11 | C10 | C13 | C14 | 42.2° | 35.0° |
C10 | N11 | C12 | H13 | 179.5° | 179.9° |
C17 | C16 | C15 | H10 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.2° | 0.4° |
C16 | C17 | C18 | H8 | 179.6° | 180.0° |
C17 | C16 | C15 | H11 | 179.7° | 180.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.6° |
C13 | C14 | C15 | H12 | 180.0° | 179.7° |
C14 | C13 | C18 | H8 | 179.1° | 179.7° |
C13 | C14 | C15 | H11 | 179.8° | 179.7° |
C4 | C5 | C1 | H25 | 119.5° | 118.1° |
C4 | C5 | C1 | H26 | 119.5° | 118.1° |
C5 | C4 | C3 | H18 | 97.1° | 97.2° |
C5 | C4 | H23 | H24 | 121.5° | 123.3° |
C4 | C5 | H25 | H26 | 121.6° | 123.8° |
C4 | C5 | C1 | H27 | 101.7° | 155.9° |
C4 | C5 | C1 | H28 | 137.2° | 81.8° |
C1 | C5 | C4 | H23 | 117.7° | 82.7° |
C1 | C5 | C4 | H24 | 121.3° | 154.0° |
C1 | C5 | H25 | H26 | 121.6° | 123.9° |
C5 | C1 | H27 | H28 | 121.7° | 122.3° |
C16 | C15 | C14 | H11 | 180.0° | 179.6° |
C15 | C16 | C17 | H9 | 179.8° | 179.9° |
C16 | C15 | C14 | H12 | 179.7° | 179.7° |
C14 | C15 | C16 | H10 | 179.8° | 179.6° |
H2 | C21 | C20 | H3 | 0.9° | 0.0° |
H4 | C28 | H5 | H6 | 120.0° | 120.0° |
H8 | C18 | C17 | H9 | 0.4° | 0.0° |
H9 | C17 | C16 | H10 | 0.2° | 0.0° |
H10 | C16 | C15 | H11 | 0.3° | 0.0° |
H11 | C15 | C14 | H12 | 0.2° | 0.0° |
H14 | C7 | C6 | H16 | 155.8° | 175.6° |
H14 | C7 | C6 | H17 | 37.7° | 55.6° |
H15 | C7 | C6 | H16 | 37.7° | 64.4° |
H15 | C7 | C6 | H17 | 80.4° | 175.6° |
H16 | C6 | C3 | H18 | 56.5° | 174.6° |
H17 | C6 | C3 | H18 | 174.6° | 65.4° |
H18 | C3 | C4 | H23 | 143.4° | 144.5° |
H18 | C3 | C4 | H24 | 22.4° | 21.2° |
H20 | C25 | H21 | H22 | 120.0° | 119.9° |
H23 | C4 | C5 | H25 | 1.8° | 35.5° |
H23 | C4 | C5 | H26 | 122.8° | 159.2° |
H24 | C4 | C5 | H25 | 119.2° | 87.9° |
H24 | C4 | C5 | H26 | 1.8° | 35.9° |
H25 | C5 | C1 | H27 | 138.9° | 86.0° |
H25 | C5 | C1 | H28 | 17.8° | 36.3° |
H26 | C5 | C1 | H27 | 17.8° | 37.8° |
H26 | C5 | C1 | H28 | 103.3° | 160.1° |