VZF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | O2 | sing | 1.43Å | 1.42Å | |
C11 | C9 | sing | 1.53Å | 1.51Å | |
C9 | N5 | sing | 1.46Å | 1.46Å | |
C12 | C10 | sing | 1.53Å | 1.51Å | |
C12 | O3 | sing | 1.43Å | 1.42Å | |
C8 | C6 | sing | 1.53Å | 1.51Å | |
N5 | C10 | sing | 1.46Å | 1.47Å | |
N5 | C2 | sing | 1.39Å | 1.35Å | |
C7 | C6 | sing | 1.53Å | 1.51Å | |
N2 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
N2 | C3 | sing | 1.33Å | 1.32Å | Aromatic |
C6 | N3 | sing | 1.46Å | 1.46Å | |
C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
C3 | N3 | sing | 1.38Å | 1.37Å | |
C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
N3 | C5 | sing | 1.35Å | 1.39Å | |
N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
C4 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
C4 | N4 | sing | 1.40Å | 1.39Å | |
C5 | O1 | doub | 1.22Å | 1.24Å | |
C5 | N4 | sing | 1.35Å | 1.36Å | |
C1 | N6 | sing | 1.39Å | 1.36Å | |
N6 | C13 | sing | 1.47Å | 1.45Å | |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | O4 | sing | 1.36Å | 1.37Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
O4 | C20 | sing | 1.43Å | 1.42Å | |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C20 | H23 | sing | 1.09Å | 1.10Å | |
C20 | H24 | sing | 1.09Å | 1.10Å | |
N4 | H25 | sing | 0.97Å | 1.00Å | |
N6 | H26 | sing | 0.97Å | 1.00Å | |
O2 | H27 | sing | 0.97Å | 0.95Å | |
O3 | H28 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C11 | C9 | 111.7° | 109.5° |
O2 | C11 | H2 | 108.9° | 109.5° |
O2 | C11 | H3 | 108.9° | 109.5° |
C11 | O2 | H27 | 109.5° | 114.0° |
C11 | C9 | N5 | 113.5° | 109.5° |
C9 | C11 | H2 | 108.9° | 109.5° |
C9 | C11 | H3 | 108.9° | 109.4° |
C11 | C9 | H10 | 108.5° | 109.5° |
C11 | C9 | H11 | 108.5° | 109.4° |
C9 | N5 | C10 | 116.9° | 120.0° |
C9 | N5 | C2 | 122.5° | 120.0° |
N5 | C9 | H10 | 108.5° | 109.5° |
N5 | C9 | H11 | 108.5° | 109.5° |
C10 | C12 | O3 | 111.1° | 109.5° |
C12 | C10 | N5 | 115.0° | 109.4° |
C12 | C10 | H12 | 108.1° | 109.4° |
C12 | C10 | H13 | 108.1° | 109.4° |
C10 | C12 | H14 | 109.1° | 109.5° |
C10 | C12 | H15 | 109.1° | 109.5° |
O3 | C12 | H14 | 109.0° | 109.4° |
O3 | C12 | H15 | 109.1° | 109.5° |
C12 | O3 | H28 | 109.5° | 114.0° |
C8 | C6 | C7 | 112.4° | 109.5° |
C8 | C6 | N3 | 112.2° | 109.5° |
C8 | C6 | H1 | 106.3° | 109.5° |
C6 | C8 | H7 | 109.5° | 109.4° |
C6 | C8 | H8 | 109.5° | 109.4° |
C6 | C8 | H9 | 109.5° | 109.5° |
C10 | N5 | C2 | 120.4° | 120.0° |
N5 | C10 | H12 | 108.1° | 109.5° |
N5 | C10 | H13 | 108.1° | 109.5° |
N5 | C2 | N2 | 118.7° | 119.0° |
N5 | C2 | N1 | 116.0° | 118.9° |
C7 | C6 | N3 | 112.3° | 109.5° |
C7 | C6 | H1 | 106.3° | 109.5° |
C6 | C7 | H4 | 109.5° | 109.5° |
C6 | C7 | H5 | 109.4° | 109.4° |
C6 | C7 | H6 | 109.5° | 109.5° |
C2 | N2 | C3 | 114.3° | 120.6° |
N2 | C2 | N1 | 125.2° | 122.1° |
N2 | C3 | N3 | 125.9° | 134.0° |
N2 | C3 | C4 | 125.3° | 119.1° |
C6 | N3 | C3 | 126.4° | 125.7° |
C6 | N3 | C5 | 125.0° | 125.7° |
N3 | C6 | H1 | 106.8° | 109.5° |
C2 | N1 | C1 | 120.0° | 120.9° |
N3 | C3 | C4 | 108.8° | 106.9° |
C3 | N3 | C5 | 108.6° | 108.6° |
C3 | C4 | C1 | 117.8° | 118.8° |
C3 | C4 | N4 | 105.8° | 106.9° |
N3 | C5 | O1 | 126.5° | 125.2° |
N3 | C5 | N4 | 106.3° | 109.5° |
N1 | C1 | C4 | 117.4° | 118.6° |
N1 | C1 | N6 | 116.4° | 120.7° |
C1 | C4 | N4 | 136.4° | 134.4° |
C4 | C1 | N6 | 126.1° | 120.7° |
C4 | N4 | C5 | 110.5° | 108.1° |
C4 | N4 | H25 | 124.7° | 126.0° |
O1 | C5 | N4 | 127.2° | 125.3° |
C5 | N4 | H25 | 124.7° | 126.0° |
C1 | N6 | C13 | 125.7° | 120.0° |
C1 | N6 | H26 | 105.3° | 120.0° |
N6 | C13 | C14 | 111.8° | 109.5° |
N6 | C13 | H16 | 108.9° | 109.5° |
N6 | C13 | H17 | 108.9° | 109.5° |
C13 | N6 | H26 | 105.3° | 120.0° |
C16 | C15 | C14 | 121.2° | 120.1° |
C15 | C16 | C17 | 119.5° | 120.0° |
C16 | C15 | H18 | 119.4° | 120.0° |
C15 | C16 | H19 | 120.3° | 120.0° |
C15 | C14 | C13 | 120.3° | 120.0° |
C15 | C14 | C19 | 118.5° | 120.1° |
C14 | C15 | H18 | 119.4° | 120.0° |
C16 | C17 | O4 | 119.2° | 120.1° |
C16 | C17 | C18 | 120.1° | 119.8° |
C17 | C16 | H19 | 120.3° | 120.0° |
C13 | C14 | C19 | 121.2° | 120.0° |
C14 | C13 | H16 | 108.9° | 109.5° |
C14 | C13 | H17 | 108.9° | 109.5° |
C14 | C19 | C18 | 121.0° | 120.1° |
C14 | C19 | H21 | 119.5° | 119.9° |
O4 | C17 | C18 | 120.6° | 120.1° |
C17 | O4 | C20 | 116.6° | 117.0° |
C17 | C18 | C19 | 119.6° | 120.0° |
C17 | C18 | H20 | 120.2° | 120.0° |
O4 | C20 | H22 | 109.5° | 109.5° |
O4 | C20 | H23 | 109.5° | 109.4° |
O4 | C20 | H24 | 109.4° | 109.5° |
C19 | C18 | H20 | 120.2° | 120.0° |
C18 | C19 | H21 | 119.5° | 120.0° |
H2 | C11 | H3 | 109.5° | 109.4° |
H4 | C7 | H5 | 109.5° | 109.5° |
H4 | C7 | H6 | 109.5° | 109.5° |
H5 | C7 | H6 | 109.5° | 109.5° |
H7 | C8 | H8 | 109.4° | 109.5° |
H7 | C8 | H9 | 109.5° | 109.5° |
H8 | C8 | H9 | 109.4° | 109.5° |
H10 | C9 | H11 | 109.5° | 109.5° |
H12 | C10 | H13 | 109.4° | 109.5° |
H14 | C12 | H15 | 109.5° | 109.5° |
H16 | C13 | H17 | 109.4° | 109.5° |
H22 | C20 | H23 | 109.5° | 109.5° |
H22 | C20 | H24 | 109.4° | 109.5° |
H23 | C20 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C11 | C9 | H2 | 120.4° | 120.1° |
O2 | C11 | C9 | H3 | 120.3° | 120.0° |
O2 | C11 | C9 | N5 | 48.9° | 65.8° |
O2 | C11 | H2 | H3 | 119.0° | 120.0° |
O2 | C11 | C9 | H10 | 71.7° | 174.3° |
O2 | C11 | C9 | H11 | 169.5° | 54.3° |
C11 | C9 | N5 | H10 | 120.6° | 120.0° |
C11 | C9 | N5 | H11 | 120.6° | 120.0° |
C11 | C9 | N5 | C10 | 84.7° | 84.5° |
C11 | C9 | N5 | C2 | 90.5° | 95.5° |
C9 | C11 | H2 | H3 | 118.9° | 120.0° |
C11 | C9 | H10 | H11 | 118.2° | 120.0° |
C9 | C11 | O2 | H27 | 180.0° | 180.0° |
C9 | N5 | C10 | C12 | 66.5° | 86.6° |
C9 | N5 | C10 | C2 | 175.3° | 179.9° |
C9 | N5 | C2 | N2 | 21.7° | 180.0° |
C9 | N5 | C2 | N1 | 161.8° | 0.8° |
N5 | C9 | C11 | H2 | 169.2° | 174.2° |
N5 | C9 | C11 | H3 | 71.5° | 54.2° |
N5 | C9 | H10 | H11 | 118.2° | 120.0° |
C9 | N5 | C10 | H12 | 54.3° | 33.4° |
C9 | N5 | C10 | H13 | 172.7° | 153.4° |
C10 | C12 | O3 | H14 | 120.3° | 120.0° |
C10 | C12 | O3 | H15 | 120.3° | 120.0° |
C12 | C10 | N5 | H12 | 120.8° | 120.0° |
C12 | C10 | N5 | H13 | 120.8° | 120.0° |
C12 | C10 | N5 | C2 | 118.2° | 93.5° |
C12 | C10 | H12 | H13 | 117.5° | 119.9° |
C10 | C12 | H14 | H15 | 119.3° | 120.0° |
C10 | C12 | O3 | H28 | 180.0° | 180.0° |
O3 | C12 | C10 | N5 | 98.0° | 64.9° |
O3 | C12 | C10 | H12 | 141.2° | 175.1° |
O3 | C12 | C10 | H13 | 22.9° | 55.1° |
O3 | C12 | H14 | H15 | 119.2° | 120.0° |
C8 | C6 | C7 | N3 | 127.7° | 120.0° |
C8 | C6 | C7 | H1 | 115.9° | 120.0° |
C8 | C6 | N3 | H1 | 116.1° | 120.0° |
C8 | C6 | N3 | C3 | 69.9° | 120.0° |
C8 | C6 | N3 | C5 | 110.5° | 59.9° |
C8 | C6 | C7 | H4 | 180.0° | 60.0° |
C8 | C6 | C7 | H5 | 60.0° | 60.0° |
C8 | C6 | C7 | H6 | 60.0° | 180.0° |
C6 | C8 | H7 | H8 | 120.0° | 120.0° |
C6 | C8 | H7 | H9 | 120.0° | 120.0° |
C6 | C8 | H8 | H9 | 120.0° | 120.0° |
C10 | N5 | C2 | N2 | 153.2° | 0.1° |
C10 | N5 | C2 | N1 | 23.2° | 179.1° |
C10 | N5 | C9 | H10 | 35.9° | 35.5° |
C10 | N5 | C9 | H11 | 154.7° | 155.5° |
N5 | C10 | H12 | H13 | 117.5° | 120.1° |
N5 | C10 | C12 | H14 | 141.8° | 175.2° |
N5 | C10 | C12 | H15 | 22.3° | 55.2° |
N5 | C2 | N2 | N1 | 176.1° | 179.1° |
N5 | C2 | N2 | C3 | 177.8° | 180.0° |
N5 | C2 | N1 | C1 | 179.0° | 179.7° |
C2 | N5 | C9 | H10 | 149.0° | 144.5° |
C2 | N5 | C9 | H11 | 30.1° | 24.5° |
C2 | N5 | C10 | H12 | 120.9° | 146.6° |
C2 | N5 | C10 | H13 | 2.6° | 26.5° |
C7 | C6 | N3 | H1 | 116.1° | 120.0° |
C7 | C6 | N3 | C3 | 57.9° | 120.0° |
C7 | C6 | N3 | C5 | 121.7° | 60.1° |
C6 | C7 | H4 | H5 | 120.0° | 120.0° |
C6 | C7 | H4 | H6 | 120.0° | 120.0° |
C6 | C7 | H5 | H6 | 120.0° | 120.0° |
C7 | C6 | C8 | H7 | 180.0° | 180.0° |
C7 | C6 | C8 | H8 | 60.0° | 60.0° |
C7 | C6 | C8 | H9 | 60.0° | 60.0° |
C2 | N2 | C3 | N3 | 179.5° | 179.4° |
C2 | N2 | C3 | C4 | 0.4° | 0.6° |
N2 | C2 | N1 | C1 | 2.9° | 0.6° |
N2 | C3 | N3 | C6 | 0.1° | 0.0° |
C3 | N2 | C2 | N1 | 1.8° | 0.9° |
N2 | C3 | N3 | C4 | 179.9° | 180.0° |
N2 | C3 | N3 | C5 | 179.7° | 179.9° |
N2 | C3 | C4 | C1 | 0.1° | 0.0° |
N2 | C3 | C4 | N4 | 180.0° | 179.8° |
C6 | N3 | C3 | C5 | 179.7° | 179.9° |
C6 | N3 | C3 | C4 | 179.9° | 179.9° |
C6 | N3 | C5 | O1 | 0.1° | 0.1° |
C6 | N3 | C5 | N4 | 179.8° | 179.7° |
N3 | C6 | C7 | H4 | 52.4° | 60.0° |
N3 | C6 | C7 | H5 | 172.3° | 180.0° |
N3 | C6 | C7 | H6 | 67.7° | 59.9° |
N3 | C6 | C8 | H7 | 52.3° | 60.0° |
N3 | C6 | C8 | H8 | 67.7° | 180.0° |
N3 | C6 | C8 | H9 | 172.3° | 60.0° |
C2 | N1 | C1 | C4 | 2.3° | 0.0° |
C2 | N1 | C1 | N6 | 179.6° | 180.0° |
N3 | C3 | C4 | C1 | 179.8° | 180.0° |
N3 | C3 | C4 | N4 | 0.1° | 0.2° |
C3 | N3 | C5 | O1 | 179.8° | 179.8° |
C3 | N3 | C5 | N4 | 0.5° | 0.2° |
C3 | N3 | C6 | H1 | 174.0° | 0.0° |
C4 | C3 | N3 | C5 | 0.4° | 0.0° |
C3 | C4 | C1 | N1 | 1.1° | 0.3° |
C3 | C4 | C1 | N4 | 179.8° | 179.7° |
C3 | C4 | N4 | C5 | 0.2° | 0.3° |
C3 | C4 | C1 | N6 | 178.9° | 179.7° |
C3 | C4 | N4 | H25 | 179.8° | 179.8° |
N3 | C5 | N4 | C4 | 0.5° | 0.3° |
N3 | C5 | O1 | N4 | 179.6° | 179.6° |
C5 | N3 | C6 | H1 | 5.6° | 179.9° |
N3 | C5 | N4 | H25 | 179.5° | 179.8° |
N1 | C1 | C4 | N6 | 177.8° | 180.0° |
N1 | C1 | C4 | N4 | 179.1° | 180.0° |
N1 | C1 | N6 | C13 | 161.6° | 0.0° |
N1 | C1 | N6 | H26 | 76.2° | 180.0° |
C1 | C4 | N4 | C5 | 179.9° | 179.9° |
C4 | C1 | N6 | C13 | 20.5° | 180.0° |
C1 | C4 | N4 | H25 | 0.0° | 0.0° |
C4 | C1 | N6 | H26 | 101.6° | 0.0° |
C4 | N4 | C5 | O1 | 179.9° | 180.0° |
C4 | N4 | C5 | H25 | 180.0° | 179.9° |
N4 | C4 | C1 | N6 | 1.3° | 0.0° |
O1 | C5 | N4 | H25 | 0.1° | 0.1° |
C1 | N6 | C13 | H26 | 122.2° | 180.0° |
C1 | N6 | C13 | C14 | 97.1° | 180.0° |
C1 | N6 | C13 | H16 | 23.2° | 60.0° |
C1 | N6 | C13 | H17 | 142.5° | 60.0° |
N6 | C13 | C14 | C15 | 3.6° | 89.7° |
N6 | C13 | C14 | H16 | 120.4° | 120.0° |
N6 | C13 | C14 | H17 | 120.4° | 120.0° |
N6 | C13 | C14 | C19 | 175.3° | 90.0° |
N6 | C13 | H16 | H17 | 118.9° | 120.0° |
C16 | C15 | C14 | H18 | 180.0° | 180.0° |
C15 | C16 | C17 | H19 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 179.3° | 179.8° |
C16 | C15 | C14 | C19 | 0.3° | 0.0° |
C15 | C16 | C17 | O4 | 179.6° | 180.0° |
C15 | C16 | C17 | C18 | 1.3° | 0.0° |
C14 | C15 | C16 | C17 | 1.0° | 0.0° |
C15 | C14 | C13 | C19 | 179.0° | 179.7° |
C15 | C14 | C19 | C18 | 0.0° | 0.0° |
C15 | C14 | C13 | H16 | 124.0° | 30.3° |
C15 | C14 | C13 | H17 | 116.7° | 150.3° |
C14 | C15 | C16 | H19 | 179.0° | 179.9° |
C15 | C14 | C19 | H21 | 180.0° | 179.7° |
C16 | C17 | O4 | C18 | 179.1° | 179.9° |
C16 | C17 | O4 | C20 | 138.1° | 180.0° |
C16 | C17 | C18 | C19 | 0.9° | 0.1° |
C17 | C16 | C15 | H18 | 179.0° | 180.0° |
C16 | C17 | C18 | H20 | 179.0° | 180.0° |
C13 | C14 | C19 | C18 | 178.9° | 179.7° |
C14 | C13 | H16 | H17 | 118.9° | 120.0° |
C13 | C14 | C15 | H18 | 0.6° | 0.3° |
C13 | C14 | C19 | H21 | 1.1° | 0.1° |
C14 | C13 | N6 | H26 | 140.7° | 0.0° |
C14 | C19 | C18 | C17 | 0.3° | 0.1° |
C14 | C19 | C18 | H21 | 180.0° | 179.7° |
C19 | C14 | C13 | H16 | 54.9° | 150.0° |
C19 | C14 | C13 | H17 | 64.3° | 30.0° |
C19 | C14 | C15 | H18 | 179.6° | 180.0° |
C14 | C19 | C18 | H20 | 179.7° | 180.0° |
O4 | C17 | C18 | C19 | 180.0° | 180.0° |
O4 | C17 | C16 | H19 | 0.4° | 0.1° |
O4 | C17 | C18 | H20 | 0.0° | 0.1° |
C17 | O4 | C20 | H22 | 180.0° | 180.0° |
C17 | O4 | C20 | H23 | 60.0° | 60.1° |
C17 | O4 | C20 | H24 | 60.0° | 59.9° |
C18 | C17 | O4 | C20 | 42.8° | 0.1° |
C17 | C18 | C19 | H20 | 180.0° | 179.9° |
C18 | C17 | C16 | H19 | 178.7° | 180.0° |
C17 | C18 | C19 | H21 | 179.7° | 179.8° |
O4 | C20 | H22 | H23 | 120.0° | 119.9° |
O4 | C20 | H22 | H24 | 120.0° | 120.1° |
O4 | C20 | H23 | H24 | 120.0° | 120.0° |
H1 | C6 | C7 | H4 | 64.1° | 180.0° |
H1 | C6 | C7 | H5 | 55.9° | 60.0° |
H1 | C6 | C7 | H6 | 175.8° | 60.0° |
H1 | C6 | C8 | H7 | 64.2° | 60.0° |
H1 | C6 | C8 | H8 | 175.9° | 60.0° |
H1 | C6 | C8 | H9 | 55.9° | 180.0° |
H2 | C11 | C9 | H10 | 48.7° | 54.2° |
H2 | C11 | C9 | H11 | 70.2° | 65.8° |
H2 | C11 | O2 | H27 | 59.7° | 59.9° |
H3 | C11 | C9 | H10 | 168.0° | 65.8° |
H3 | C11 | C9 | H11 | 49.1° | 174.2° |
H3 | C11 | O2 | H27 | 59.7° | 60.0° |
H4 | C7 | H5 | H6 | 120.0° | 120.0° |
H7 | C8 | H8 | H9 | 120.0° | 120.1° |
H12 | C10 | C12 | H14 | 21.0° | 55.2° |
H12 | C10 | C12 | H15 | 98.5° | 64.9° |
H13 | C10 | C12 | H14 | 97.4° | 64.8° |
H13 | C10 | C12 | H15 | 143.1° | 175.2° |
H14 | C12 | O3 | H28 | 59.8° | 60.0° |
H15 | C12 | O3 | H28 | 59.7° | 60.0° |
H16 | C13 | N6 | H26 | 98.9° | 120.0° |
H17 | C13 | N6 | H26 | 20.3° | 120.0° |
H18 | C15 | C16 | H19 | 1.0° | 0.0° |
H20 | C18 | C19 | H21 | 0.3° | 0.3° |
H22 | C20 | H23 | H24 | 120.0° | 120.0° |