VYG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C4 | sing | 1.39Å | 1.35Å | |
N2 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
N2 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
N1 | C3 | sing | 1.39Å | 1.36Å | |
C3 | N | doub | 1.32Å | 1.33Å | Aromatic |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | O | sing | 1.43Å | 1.46Å | |
C5 | O | sing | 1.36Å | 1.39Å | |
C5 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
C7 | C8 | sing | 1.53Å | 1.53Å | |
F1 | C17 | sing | 1.40Å | 1.35Å | |
N | C2 | sing | 1.33Å | 1.34Å | Aromatic |
F | C17 | sing | 1.40Å | 1.35Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
C17 | F2 | sing | 1.40Å | 1.34Å | |
C17 | C16 | sing | 1.53Å | 1.49Å | |
C8 | O1 | sing | 1.43Å | 1.44Å | |
C18 | C16 | sing | 1.53Å | 1.53Å | |
C18 | C19 | sing | 1.53Å | 1.54Å | |
C1 | C | sing | 1.53Å | 1.55Å | |
O1 | C9 | sing | 1.36Å | 1.37Å | |
C16 | C15 | sing | 1.53Å | 1.54Å | |
C19 | N5 | sing | 1.47Å | 1.48Å | |
C15 | C14 | sing | 1.53Å | 1.54Å | |
N5 | C14 | sing | 1.47Å | 1.47Å | |
N5 | C13 | sing | 1.40Å | 1.40Å | |
C9 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
C9 | N4 | sing | 1.32Å | 1.30Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
N4 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
N1 | H7 | sing | 0.97Å | 1.00Å | |
N1 | H8 | sing | 0.97Å | 1.00Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
N3 | H23 | sing | 0.97Å | 1.00Å | |
N3 | H24 | sing | 0.97Å | 1.00Å | |
C | H25 | sing | 1.09Å | 1.10Å | |
C | H26 | sing | 1.09Å | 1.10Å | |
C | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | C4 | N2 | 117.9° | 120.5° |
N3 | C4 | C5 | 120.2° | 120.5° |
C4 | N3 | H23 | 109.5° | 120.0° |
C4 | N3 | H24 | 109.4° | 120.0° |
C4 | N2 | C3 | 115.9° | 120.6° |
N2 | C4 | C5 | 121.9° | 119.0° |
N2 | C3 | N1 | 116.7° | 119.1° |
N2 | C3 | N | 125.5° | 121.8° |
C4 | C5 | O | 118.3° | 120.8° |
C4 | C5 | C2 | 118.4° | 118.4° |
N1 | C3 | N | 117.8° | 119.1° |
C3 | N1 | H7 | 109.5° | 120.0° |
C3 | N1 | H8 | 109.5° | 120.0° |
C3 | N | C2 | 119.2° | 121.0° |
C7 | C6 | O | 103.5° | 109.5° |
C6 | C7 | C8 | 110.4° | 109.4° |
C7 | C6 | H3 | 111.0° | 109.5° |
C7 | C6 | H4 | 111.0° | 109.5° |
C6 | C7 | H5 | 109.2° | 109.5° |
C6 | C7 | H6 | 109.2° | 109.5° |
C6 | O | C5 | 115.6° | 117.0° |
O | C6 | H3 | 110.9° | 109.5° |
O | C6 | H4 | 110.9° | 109.5° |
O | C5 | C2 | 123.2° | 120.8° |
C5 | C2 | N | 119.1° | 119.2° |
C5 | C2 | C1 | 122.7° | 120.3° |
C7 | C8 | O1 | 107.5° | 109.4° |
C8 | C7 | H5 | 109.2° | 109.4° |
C8 | C7 | H6 | 109.2° | 109.5° |
C7 | C8 | H9 | 109.9° | 109.5° |
C7 | C8 | H10 | 109.9° | 109.5° |
F1 | C17 | F | 106.9° | 109.5° |
F1 | C17 | F2 | 106.1° | 109.5° |
F1 | C17 | C16 | 112.7° | 109.5° |
N | C2 | C1 | 118.2° | 120.4° |
F | C17 | F2 | 107.8° | 109.5° |
F | C17 | C16 | 112.6° | 109.4° |
C2 | C1 | C | 109.6° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.4° |
C2 | C1 | H2 | 109.5° | 109.5° |
F2 | C17 | C16 | 110.5° | 109.5° |
C17 | C16 | C18 | 108.8° | 109.6° |
C17 | C16 | C15 | 112.6° | 109.5° |
C17 | C16 | H18 | 109.4° | 109.6° |
C8 | O1 | C9 | 120.0° | 117.0° |
O1 | C8 | H9 | 110.0° | 109.5° |
O1 | C8 | H10 | 110.0° | 109.5° |
C16 | C18 | C19 | 106.0° | 109.3° |
C18 | C16 | C15 | 108.2° | 109.2° |
C18 | C16 | H18 | 108.9° | 109.5° |
C16 | C18 | H19 | 110.4° | 109.5° |
C16 | C18 | H20 | 110.3° | 109.5° |
C18 | C19 | N5 | 112.7° | 109.5° |
C19 | C18 | H19 | 110.3° | 109.4° |
C19 | C18 | H20 | 110.3° | 109.5° |
C18 | C19 | H21 | 108.6° | 109.5° |
C18 | C19 | H22 | 108.7° | 109.5° |
C | C1 | H1 | 109.4° | 109.5° |
C | C1 | H2 | 109.5° | 109.5° |
C1 | C | H25 | 109.5° | 109.5° |
C1 | C | H26 | 109.5° | 109.4° |
C1 | C | H27 | 109.5° | 109.5° |
O1 | C9 | C13 | 116.5° | 119.7° |
O1 | C9 | N4 | 118.9° | 119.7° |
C16 | C15 | C14 | 110.9° | 109.3° |
C16 | C15 | H16 | 109.1° | 109.5° |
C16 | C15 | H17 | 109.1° | 109.5° |
C15 | C16 | H18 | 108.8° | 109.5° |
C19 | N5 | C14 | 111.7° | 111.2° |
C19 | N5 | C13 | 115.6° | 111.0° |
N5 | C19 | H21 | 108.7° | 109.5° |
N5 | C19 | H22 | 108.7° | 109.4° |
C15 | C14 | N5 | 110.3° | 109.5° |
C15 | C14 | H14 | 109.3° | 109.5° |
C15 | C14 | H15 | 109.3° | 109.4° |
C14 | C15 | H16 | 109.1° | 109.5° |
C14 | C15 | H17 | 109.1° | 109.5° |
C14 | N5 | C13 | 116.7° | 110.9° |
N5 | C14 | H14 | 109.3° | 109.5° |
N5 | C14 | H15 | 109.3° | 109.5° |
N5 | C13 | C9 | 121.0° | 120.5° |
N5 | C13 | C12 | 123.8° | 120.5° |
C13 | C9 | N4 | 124.7° | 120.6° |
C9 | C13 | C12 | 115.2° | 119.0° |
C9 | N4 | C10 | 119.4° | 121.7° |
C13 | C12 | C11 | 120.5° | 118.4° |
C13 | C12 | H13 | 119.8° | 120.8° |
N4 | C10 | C11 | 121.3° | 120.9° |
N4 | C10 | H11 | 119.4° | 119.5° |
C12 | C11 | C10 | 119.0° | 119.4° |
C12 | C11 | H12 | 120.5° | 120.3° |
C11 | C12 | H13 | 119.8° | 120.8° |
C11 | C10 | H11 | 119.3° | 119.5° |
C10 | C11 | H12 | 120.5° | 120.3° |
H1 | C1 | H2 | 109.5° | 109.4° |
H3 | C6 | H4 | 109.5° | 109.5° |
H5 | C7 | H6 | 109.5° | 109.5° |
H7 | N1 | H8 | 109.5° | 120.0° |
H9 | C8 | H10 | 109.5° | 109.4° |
H14 | C14 | H15 | 109.5° | 109.5° |
H16 | C15 | H17 | 109.5° | 109.6° |
H19 | C18 | H20 | 109.5° | 109.5° |
H21 | C19 | H22 | 109.5° | 109.5° |
H23 | N3 | H24 | 109.5° | 120.0° |
H25 | C | H26 | 109.5° | 109.5° |
H25 | C | H27 | 109.4° | 109.5° |
H26 | C | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C4 | N2 | C5 | 179.0° | 180.0° |
N3 | C4 | N2 | C3 | 179.4° | 179.7° |
N3 | C4 | C5 | O | 2.0° | 0.0° |
N3 | C4 | C5 | C2 | 179.9° | 180.0° |
C4 | N3 | H23 | H24 | 120.0° | 179.9° |
C4 | N2 | C3 | N1 | 179.7° | 179.7° |
C4 | N2 | C3 | N | 1.2° | 0.3° |
N2 | C4 | C5 | O | 179.0° | 180.0° |
N2 | C4 | C5 | C2 | 0.9° | 0.0° |
N2 | C4 | N3 | H23 | 0.0° | 179.9° |
N2 | C4 | N3 | H24 | 120.0° | 0.1° |
C3 | N2 | C4 | C5 | 0.3° | 0.3° |
N2 | C3 | N1 | N | 178.7° | 180.0° |
N2 | C3 | N | C2 | 2.1° | 0.0° |
N2 | C3 | N1 | H7 | 0.0° | 180.0° |
N2 | C3 | N1 | H8 | 120.0° | 0.0° |
C4 | C5 | O | C6 | 86.3° | 86.2° |
C4 | C5 | O | C2 | 178.0° | 180.0° |
C4 | C5 | C2 | N | 0.1° | 0.3° |
C4 | C5 | C2 | C1 | 179.1° | 180.0° |
C5 | C4 | N3 | H23 | 179.1° | 0.1° |
C5 | C4 | N3 | H24 | 60.9° | 179.9° |
N1 | C3 | N | C2 | 179.3° | 180.0° |
C3 | N1 | H7 | H8 | 120.0° | 179.9° |
C3 | N | C2 | C5 | 1.4° | 0.3° |
C3 | N | C2 | C1 | 179.4° | 180.0° |
N | C3 | N1 | H7 | 178.7° | 0.1° |
N | C3 | N1 | H8 | 61.3° | 180.0° |
C7 | C6 | O | H3 | 119.1° | 120.0° |
C7 | C6 | O | H4 | 119.0° | 120.0° |
C7 | C6 | O | C5 | 175.8° | 176.8° |
C6 | C7 | C8 | H5 | 120.1° | 119.9° |
C6 | C7 | C8 | H6 | 120.2° | 120.0° |
C6 | C7 | C8 | O1 | 58.2° | 180.0° |
C7 | C6 | H3 | H4 | 122.8° | 120.0° |
C6 | C7 | H5 | H6 | 119.6° | 120.1° |
C6 | C7 | C8 | H9 | 177.9° | 60.0° |
C6 | C7 | C8 | H10 | 61.5° | 59.9° |
C6 | O | C5 | C2 | 95.6° | 93.8° |
O | C6 | C7 | C8 | 63.1° | 180.0° |
O | C6 | H3 | H4 | 122.8° | 120.0° |
O | C6 | C7 | H5 | 176.8° | 60.1° |
O | C6 | C7 | H6 | 57.1° | 60.0° |
O | C5 | C2 | N | 178.0° | 179.8° |
O | C5 | C2 | C1 | 1.1° | 0.0° |
C5 | O | C6 | H3 | 56.8° | 56.8° |
C5 | O | C6 | H4 | 65.1° | 63.2° |
C5 | C2 | N | C1 | 179.1° | 179.7° |
C5 | C2 | C1 | C | 109.3° | 92.9° |
C5 | C2 | C1 | H1 | 10.7° | 147.1° |
C5 | C2 | C1 | H2 | 130.7° | 27.1° |
C7 | C8 | O1 | H9 | 119.7° | 120.0° |
C7 | C8 | O1 | H10 | 119.7° | 120.0° |
C7 | C8 | O1 | C9 | 168.8° | 180.0° |
C8 | C7 | C6 | H3 | 177.9° | 60.0° |
C8 | C7 | C6 | H4 | 55.9° | 60.0° |
C8 | C7 | H5 | H6 | 119.6° | 120.0° |
C7 | C8 | H9 | H10 | 120.9° | 120.0° |
F1 | C17 | F | F2 | 113.6° | 120.0° |
F1 | C17 | F | C16 | 124.3° | 120.0° |
F1 | C17 | F2 | C16 | 122.4° | 120.0° |
F1 | C17 | C16 | C18 | 62.1° | 179.7° |
F1 | C17 | C16 | C15 | 57.9° | 60.0° |
F1 | C17 | C16 | H18 | 179.1° | 60.1° |
N | C2 | C1 | C | 71.6° | 87.4° |
N | C2 | C1 | H1 | 168.4° | 32.6° |
N | C2 | C1 | H2 | 48.4° | 152.6° |
F | C17 | F2 | C16 | 123.4° | 120.0° |
F | C17 | C16 | C18 | 58.9° | 60.3° |
F | C17 | C16 | C15 | 178.9° | 180.0° |
F | C17 | C16 | H18 | 59.9° | 59.9° |
C2 | C1 | C | H1 | 120.0° | 120.0° |
C2 | C1 | C | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | C | H25 | 180.0° | 56.4° |
C2 | C1 | C | H26 | 60.0° | 176.4° |
C2 | C1 | C | H27 | 60.0° | 63.6° |
F2 | C17 | C16 | C18 | 179.5° | 59.7° |
F2 | C17 | C16 | C15 | 60.5° | 60.0° |
F2 | C17 | C16 | H18 | 60.7° | 179.9° |
C17 | C16 | C18 | C15 | 122.7° | 119.9° |
C17 | C16 | C18 | H18 | 119.2° | 120.2° |
C17 | C16 | C18 | C19 | 176.7° | 177.6° |
C17 | C16 | C15 | H18 | 121.5° | 120.1° |
C17 | C16 | C15 | C14 | 179.2° | 177.6° |
C17 | C16 | C15 | H16 | 60.6° | 62.5° |
C17 | C16 | C15 | H17 | 59.0° | 57.7° |
C17 | C16 | C18 | H19 | 57.2° | 62.5° |
C17 | C16 | C18 | H20 | 63.9° | 57.6° |
C8 | O1 | C9 | C13 | 173.6° | 180.0° |
C8 | O1 | C9 | N4 | 5.8° | 0.3° |
O1 | C8 | C7 | H5 | 61.9° | 60.1° |
O1 | C8 | C7 | H6 | 178.4° | 60.0° |
O1 | C8 | H9 | H10 | 120.9° | 120.1° |
C16 | C18 | C19 | H19 | 119.5° | 119.9° |
C16 | C18 | C19 | H20 | 119.5° | 120.0° |
C18 | C16 | C15 | H18 | 118.2° | 119.9° |
C16 | C18 | C19 | N5 | 61.0° | 59.2° |
C18 | C16 | C15 | C14 | 60.5° | 57.6° |
C18 | C16 | C15 | H16 | 59.7° | 177.6° |
C18 | C16 | C15 | H17 | 179.2° | 62.3° |
C16 | C18 | H19 | H20 | 121.6° | 120.1° |
C16 | C18 | C19 | H21 | 59.5° | 60.8° |
C16 | C18 | C19 | H22 | 178.5° | 179.2° |
C19 | C18 | C16 | C15 | 60.7° | 57.7° |
C18 | C19 | N5 | H21 | 120.5° | 120.0° |
C18 | C19 | N5 | H22 | 120.5° | 120.0° |
C18 | C19 | N5 | C14 | 58.8° | 61.8° |
C18 | C19 | N5 | C13 | 164.5° | 174.2° |
C19 | C18 | C16 | H18 | 57.5° | 62.2° |
C19 | C18 | H19 | H20 | 121.5° | 120.0° |
C18 | C19 | H21 | H22 | 118.5° | 120.0° |
C | C1 | H1 | H2 | 120.0° | 120.0° |
C1 | C | H25 | H26 | 120.0° | 120.0° |
C1 | C | H25 | H27 | 120.0° | 120.1° |
C1 | C | H26 | H27 | 120.0° | 120.0° |
O1 | C9 | C13 | N5 | 2.3° | 0.3° |
O1 | C9 | C13 | N4 | 179.3° | 179.6° |
O1 | C9 | C13 | C12 | 179.8° | 179.7° |
O1 | C9 | N4 | C10 | 178.3° | 179.7° |
C9 | O1 | C8 | H9 | 71.6° | 60.0° |
C9 | O1 | C8 | H10 | 49.0° | 60.0° |
C16 | C15 | C14 | H16 | 120.2° | 119.9° |
C16 | C15 | C14 | H17 | 120.2° | 119.9° |
C16 | C15 | C14 | N5 | 56.2° | 59.2° |
C16 | C15 | C14 | H14 | 176.3° | 179.2° |
C16 | C15 | C14 | H15 | 63.9° | 60.8° |
C16 | C15 | H16 | H17 | 119.3° | 120.1° |
C15 | C16 | C18 | H19 | 179.9° | 177.6° |
C15 | C16 | C18 | H20 | 58.8° | 62.3° |
C19 | N5 | C14 | C15 | 54.2° | 61.8° |
C19 | N5 | C14 | C13 | 136.3° | 124.1° |
C19 | N5 | C13 | C9 | 61.7° | 120.0° |
C19 | N5 | C13 | C12 | 115.9° | 60.0° |
C19 | N5 | C14 | H14 | 174.3° | 178.2° |
C19 | N5 | C14 | H15 | 65.9° | 58.2° |
N5 | C19 | C18 | H19 | 179.5° | 179.2° |
N5 | C19 | C18 | H20 | 58.4° | 60.8° |
N5 | C19 | H21 | H22 | 118.5° | 119.9° |
C15 | C14 | N5 | H14 | 120.1° | 120.0° |
C15 | C14 | N5 | H15 | 120.1° | 120.0° |
C15 | C14 | N5 | C13 | 169.5° | 174.2° |
C15 | C14 | H14 | H15 | 119.6° | 119.9° |
C14 | C15 | H16 | H17 | 119.3° | 120.1° |
C14 | C15 | C16 | H18 | 57.7° | 62.3° |
C14 | N5 | C13 | C9 | 163.7° | 115.8° |
C14 | N5 | C13 | C12 | 18.7° | 64.2° |
N5 | C14 | H14 | H15 | 119.6° | 120.0° |
N5 | C14 | C15 | H16 | 64.0° | 179.1° |
N5 | C14 | C15 | H17 | 176.4° | 60.8° |
C14 | N5 | C19 | H21 | 61.7° | 58.2° |
C14 | N5 | C19 | H22 | 179.3° | 178.2° |
N5 | C13 | C9 | C12 | 177.8° | 180.0° |
N5 | C13 | C9 | N4 | 178.3° | 180.0° |
N5 | C13 | C12 | C11 | 178.7° | 180.0° |
N5 | C13 | C12 | H13 | 1.3° | 0.0° |
C13 | N5 | C14 | H14 | 49.4° | 54.1° |
C13 | N5 | C14 | H15 | 70.3° | 65.9° |
C13 | N5 | C19 | H21 | 75.1° | 65.8° |
C13 | N5 | C19 | H22 | 44.0° | 54.2° |
C13 | C9 | N4 | C10 | 1.0° | 0.1° |
C9 | C13 | C12 | C11 | 1.0° | 0.0° |
C9 | C13 | C12 | H13 | 179.1° | 180.0° |
N4 | C9 | C13 | C12 | 0.5° | 0.1° |
C9 | N4 | C10 | C11 | 2.0° | 0.0° |
C9 | N4 | C10 | H11 | 178.0° | 179.9° |
C13 | C12 | C11 | H13 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 0.0° | 0.0° |
C13 | C12 | C11 | H12 | 180.0° | 179.9° |
N4 | C10 | C11 | C12 | 1.5° | 0.1° |
N4 | C10 | C11 | H11 | 180.0° | 179.9° |
N4 | C10 | C11 | H12 | 178.5° | 179.9° |
C12 | C11 | C10 | H12 | 180.0° | 180.0° |
C12 | C11 | C10 | H11 | 178.5° | 180.0° |
C10 | C11 | C12 | H13 | 180.0° | 179.9° |
H1 | C1 | C | H25 | 60.0° | 63.6° |
H1 | C1 | C | H26 | 180.0° | 56.4° |
H1 | C1 | C | H27 | 60.0° | 176.4° |
H2 | C1 | C | H25 | 60.0° | 176.4° |
H2 | C1 | C | H26 | 60.0° | 63.6° |
H2 | C1 | C | H27 | 180.0° | 56.4° |
H3 | C6 | C7 | H5 | 57.8° | 60.0° |
H3 | C6 | C7 | H6 | 62.0° | 180.0° |
H4 | C6 | C7 | H5 | 64.2° | 180.0° |
H4 | C6 | C7 | H6 | 176.1° | 60.0° |
H5 | C7 | C8 | H9 | 57.8° | 180.0° |
H5 | C7 | C8 | H10 | 178.4° | 60.0° |
H6 | C7 | C8 | H9 | 61.9° | 60.0° |
H6 | C7 | C8 | H10 | 58.6° | 180.0° |
H11 | C10 | C11 | H12 | 1.5° | 0.0° |
H12 | C11 | C12 | H13 | 0.0° | 0.1° |
H14 | C14 | C15 | H16 | 56.1° | 60.9° |
H14 | C14 | C15 | H17 | 63.4° | 59.3° |
H15 | C14 | C15 | H16 | 175.9° | 59.1° |
H15 | C14 | C15 | H17 | 56.3° | 179.2° |
H16 | C15 | C16 | H18 | 177.9° | 57.7° |
H17 | C15 | C16 | H18 | 62.5° | 177.8° |
H18 | C16 | C18 | H19 | 62.0° | 57.7° |
H18 | C16 | C18 | H20 | 176.9° | 177.8° |
H19 | C18 | C19 | H21 | 60.0° | 59.2° |
H19 | C18 | C19 | H22 | 59.0° | 60.9° |
H20 | C18 | C19 | H21 | 178.9° | 179.2° |
H20 | C18 | C19 | H22 | 62.1° | 59.2° |
H25 | C | H26 | H27 | 119.9° | 120.0° |