VKT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C10 | doub | 1.22Å | 1.23Å | |
N | C10 | sing | 1.34Å | 1.36Å | |
N | C9 | sing | 1.38Å | 1.40Å | |
C10 | C2 | sing | 1.41Å | 1.47Å | |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C2 | C3 | doub | 1.36Å | 1.34Å | |
C1 | C | sing | 1.53Å | 1.54Å | |
C11 | C7 | sing | 1.51Å | 1.51Å | |
C11 | N1 | sing | 1.47Å | 1.47Å | |
C12 | N1 | sing | 1.47Å | 1.48Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
N1 | C15 | sing | 1.47Å | 1.48Å | |
C13 | N2 | sing | 1.47Å | 1.47Å | |
C4 | C3 | sing | 1.46Å | 1.44Å | |
C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.53Å | 1.53Å | |
N3 | C16 | doub | 1.31Å | 1.31Å | Aromatic |
N3 | C17 | sing | 1.34Å | 1.38Å | Aromatic |
N2 | C14 | sing | 1.47Å | 1.47Å | |
N2 | C16 | sing | 1.39Å | 1.43Å | |
C16 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
N4 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
N4 | C19 | sing | 1.46Å | 1.46Å | |
C18 | C20 | sing | 1.51Å | 1.50Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C | H21 | sing | 1.09Å | 1.10Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
N | H24 | sing | 0.97Å | 1.00Å | |
C6 | H25 | sing | 1.08Å | 1.08Å | |
C5 | H26 | sing | 1.08Å | 1.08Å | |
C17 | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C10 | N | 119.8° | 119.2° |
O | C10 | C2 | 124.1° | 119.2° |
C10 | N | C9 | 124.9° | 121.0° |
N | C10 | C2 | 116.1° | 121.7° |
C10 | N | H24 | 117.6° | 119.5° |
N | C9 | C8 | 120.9° | 121.0° |
N | C9 | C4 | 118.8° | 119.6° |
C9 | N | H24 | 117.6° | 119.5° |
C10 | C2 | C1 | 116.6° | 119.9° |
C10 | C2 | C3 | 120.6° | 120.3° |
C9 | C8 | C7 | 120.8° | 119.8° |
C8 | C9 | C4 | 120.3° | 119.4° |
C9 | C8 | H4 | 119.6° | 120.1° |
C8 | C7 | C11 | 120.6° | 119.7° |
C8 | C7 | C6 | 118.6° | 120.6° |
C7 | C8 | H4 | 119.6° | 120.1° |
C9 | C4 | C3 | 117.7° | 119.0° |
C9 | C4 | C5 | 118.4° | 119.8° |
C1 | C2 | C3 | 122.8° | 119.8° |
C2 | C1 | C | 117.1° | 109.5° |
C2 | C1 | H1 | 107.5° | 109.5° |
C2 | C1 | H2 | 107.5° | 109.5° |
C2 | C3 | C4 | 122.0° | 118.5° |
C2 | C3 | H3 | 119.0° | 120.8° |
C | C1 | H1 | 107.5° | 109.4° |
C | C1 | H2 | 107.5° | 109.4° |
C1 | C | H21 | 109.5° | 109.5° |
C1 | C | H22 | 109.5° | 109.4° |
C1 | C | H23 | 109.5° | 109.4° |
C7 | C11 | N1 | 117.5° | 109.5° |
C11 | C7 | C6 | 120.8° | 119.6° |
C7 | C11 | H5 | 107.5° | 109.4° |
C7 | C11 | H6 | 107.4° | 109.5° |
C11 | N1 | C12 | 109.9° | 111.0° |
C11 | N1 | C15 | 111.9° | 111.0° |
N1 | C11 | H5 | 107.4° | 109.5° |
N1 | C11 | H6 | 107.5° | 109.5° |
N1 | C12 | C13 | 110.8° | 109.4° |
C12 | N1 | C15 | 109.1° | 110.9° |
N1 | C12 | H7 | 109.2° | 109.5° |
N1 | C12 | H8 | 109.1° | 109.5° |
C12 | C13 | N2 | 110.2° | 109.3° |
C13 | C12 | H7 | 109.1° | 109.5° |
C13 | C12 | H8 | 109.2° | 109.4° |
C12 | C13 | H9 | 109.3° | 109.5° |
C12 | C13 | H10 | 109.3° | 109.5° |
C7 | C6 | C5 | 121.1° | 120.6° |
C7 | C6 | H25 | 119.4° | 119.8° |
N1 | C15 | C14 | 110.4° | 109.4° |
N1 | C15 | H13 | 109.2° | 109.5° |
N1 | C15 | H14 | 109.3° | 109.5° |
C13 | N2 | C14 | 111.9° | 110.9° |
C13 | N2 | C16 | 116.0° | 111.0° |
N2 | C13 | H9 | 109.3° | 109.5° |
N2 | C13 | H10 | 109.3° | 109.5° |
C3 | C4 | C5 | 123.9° | 121.2° |
C4 | C3 | H3 | 119.0° | 120.7° |
C4 | C5 | C6 | 120.7° | 119.7° |
C4 | C5 | H26 | 119.6° | 120.1° |
C5 | C6 | H25 | 119.4° | 119.6° |
C6 | C5 | H26 | 119.7° | 120.2° |
C15 | C14 | N2 | 110.0° | 109.4° |
C15 | C14 | H11 | 109.3° | 109.5° |
C15 | C14 | H12 | 109.3° | 109.5° |
C14 | C15 | H13 | 109.2° | 109.5° |
C14 | C15 | H14 | 109.3° | 109.4° |
C16 | N3 | C17 | 104.7° | 109.3° |
N3 | C16 | N2 | 123.5° | 125.8° |
N3 | C16 | N4 | 110.9° | 108.4° |
N3 | C17 | C18 | 112.0° | 108.3° |
N3 | C17 | H28 | 124.0° | 125.9° |
C14 | N2 | C16 | 122.0° | 111.0° |
N2 | C14 | H11 | 109.4° | 109.5° |
N2 | C14 | H12 | 109.3° | 109.5° |
N2 | C16 | N4 | 125.7° | 125.8° |
C16 | N4 | C18 | 108.2° | 107.0° |
C16 | N4 | C19 | 124.4° | 126.5° |
C17 | C18 | N4 | 104.3° | 106.9° |
C17 | C18 | C20 | 130.4° | 126.5° |
C18 | C17 | H28 | 124.0° | 125.8° |
C18 | N4 | C19 | 127.4° | 126.5° |
N4 | C18 | C20 | 125.3° | 126.6° |
N4 | C19 | H15 | 109.5° | 109.5° |
N4 | C19 | H16 | 109.5° | 109.5° |
N4 | C19 | H17 | 109.5° | 109.4° |
C18 | C20 | H18 | 109.5° | 109.5° |
C18 | C20 | H19 | 109.4° | 109.5° |
C18 | C20 | H20 | 109.5° | 109.4° |
H1 | C1 | H2 | 109.5° | 109.4° |
H5 | C11 | H6 | 109.4° | 109.5° |
H7 | C12 | H8 | 109.5° | 109.5° |
H9 | C13 | H10 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 109.5° |
H13 | C15 | H14 | 109.5° | 109.5° |
H15 | C19 | H16 | 109.5° | 109.5° |
H15 | C19 | H17 | 109.5° | 109.5° |
H16 | C19 | H17 | 109.4° | 109.4° |
H18 | C20 | H19 | 109.5° | 109.5° |
H18 | C20 | H20 | 109.5° | 109.5° |
H19 | C20 | H20 | 109.5° | 109.4° |
H21 | C | H22 | 109.5° | 109.6° |
H21 | C | H23 | 109.5° | 109.5° |
H22 | C | H23 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C10 | N | C2 | 180.0° | 180.0° |
O | C10 | N | C9 | 179.7° | 180.0° |
O | C10 | C2 | C1 | 0.2° | 0.0° |
O | C10 | C2 | C3 | 179.3° | 179.7° |
O | C10 | N | H24 | 0.3° | 0.0° |
C10 | N | C9 | H24 | 180.0° | 180.0° |
C10 | N | C9 | C8 | 179.7° | 180.0° |
C10 | N | C9 | C4 | 0.2° | 0.3° |
N | C10 | C2 | C1 | 179.8° | 180.0° |
N | C10 | C2 | C3 | 0.7° | 0.3° |
C9 | N | C10 | C2 | 0.3° | 0.0° |
N | C9 | C8 | C4 | 179.9° | 179.7° |
N | C9 | C8 | C7 | 179.7° | 179.9° |
N | C9 | C4 | C3 | 0.5° | 0.3° |
N | C9 | C4 | C5 | 180.0° | 179.9° |
N | C9 | C8 | H4 | 0.3° | 0.2° |
C10 | C2 | C1 | C3 | 179.1° | 179.7° |
C10 | C2 | C1 | C | 172.6° | 85.3° |
C10 | C2 | C3 | C4 | 1.0° | 0.3° |
C10 | C2 | C1 | H1 | 51.5° | 34.7° |
C10 | C2 | C1 | H2 | 66.3° | 154.7° |
C10 | C2 | C3 | H3 | 179.0° | 179.8° |
C2 | C10 | N | H24 | 179.7° | 180.0° |
C9 | C8 | C7 | H4 | 180.0° | 179.7° |
C9 | C8 | C7 | C11 | 179.4° | 179.8° |
C9 | C8 | C7 | C6 | 0.9° | 0.4° |
C8 | C9 | C4 | C3 | 179.4° | 180.0° |
C8 | C9 | C4 | C5 | 0.1° | 0.2° |
C8 | C9 | N | H24 | 0.3° | 0.0° |
C7 | C8 | C9 | C4 | 0.5° | 0.4° |
C8 | C7 | C11 | C6 | 178.5° | 179.8° |
C8 | C7 | C11 | N1 | 81.3° | 89.8° |
C8 | C7 | C6 | C5 | 1.1° | 0.2° |
C8 | C7 | C11 | H5 | 39.9° | 30.2° |
C8 | C7 | C11 | H6 | 157.6° | 150.2° |
C8 | C7 | C6 | H25 | 179.0° | 180.0° |
C9 | C4 | C3 | C2 | 0.9° | 0.0° |
C9 | C4 | C3 | C5 | 179.5° | 179.8° |
C9 | C4 | C5 | C6 | 0.3° | 0.0° |
C9 | C4 | C3 | H3 | 179.1° | 179.9° |
C4 | C9 | C8 | H4 | 179.5° | 179.9° |
C4 | C9 | N | H24 | 179.8° | 179.7° |
C9 | C4 | C5 | H26 | 179.8° | 179.9° |
C2 | C1 | C | H1 | 121.1° | 120.1° |
C2 | C1 | C | H2 | 121.1° | 120.0° |
C1 | C2 | C3 | C4 | 179.9° | 180.0° |
C2 | C1 | H1 | H2 | 116.5° | 120.1° |
C1 | C2 | C3 | H3 | 0.1° | 0.1° |
C2 | C1 | C | H21 | 180.0° | 180.0° |
C2 | C1 | C | H22 | 60.0° | 59.9° |
C2 | C1 | C | H23 | 60.0° | 60.0° |
C3 | C2 | C1 | C | 6.4° | 95.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 179.6° | 179.8° |
C3 | C2 | C1 | H1 | 127.5° | 145.0° |
C3 | C2 | C1 | H2 | 114.6° | 25.0° |
C | C1 | H1 | H2 | 116.5° | 119.9° |
C1 | C | H21 | H22 | 120.0° | 120.0° |
C1 | C | H21 | H23 | 120.0° | 120.0° |
C1 | C | H22 | H23 | 120.0° | 119.9° |
C7 | C11 | N1 | H5 | 121.2° | 120.0° |
C7 | C11 | N1 | H6 | 121.2° | 120.0° |
C7 | C11 | N1 | C12 | 176.7° | 170.0° |
C7 | C11 | N1 | C15 | 55.3° | 66.2° |
C11 | C7 | C6 | C5 | 179.6° | 180.0° |
C11 | C7 | C8 | H4 | 0.6° | 0.1° |
C7 | C11 | H5 | H6 | 116.4° | 120.0° |
C11 | C7 | C6 | H25 | 0.4° | 0.1° |
C11 | N1 | C12 | C15 | 123.0° | 123.9° |
C11 | N1 | C12 | C13 | 177.8° | 176.8° |
N1 | C11 | C7 | C6 | 100.3° | 90.0° |
C11 | N1 | C15 | C14 | 178.8° | 176.8° |
N1 | C11 | H5 | H6 | 116.4° | 120.0° |
C11 | N1 | C12 | H7 | 57.6° | 63.3° |
C11 | N1 | C12 | H8 | 62.0° | 56.9° |
C11 | N1 | C15 | H13 | 61.1° | 56.9° |
C11 | N1 | C15 | H14 | 58.7° | 63.2° |
N1 | C12 | C13 | H7 | 120.2° | 120.0° |
N1 | C12 | C13 | H8 | 120.2° | 120.0° |
N1 | C12 | C13 | N2 | 57.4° | 58.4° |
C12 | N1 | C15 | C14 | 59.4° | 59.3° |
C12 | N1 | C11 | H5 | 62.1° | 50.0° |
C12 | N1 | C11 | H6 | 55.6° | 70.0° |
N1 | C12 | H7 | H8 | 119.4° | 120.1° |
N1 | C12 | C13 | H9 | 62.7° | 61.6° |
N1 | C12 | C13 | H10 | 177.4° | 178.4° |
C12 | N1 | C15 | H13 | 60.8° | 179.3° |
C12 | N1 | C15 | H14 | 179.5° | 60.6° |
C13 | C12 | N1 | C15 | 59.2° | 59.3° |
C12 | C13 | N2 | H9 | 120.1° | 119.9° |
C12 | C13 | N2 | H10 | 120.1° | 119.9° |
C12 | C13 | N2 | C14 | 56.0° | 59.3° |
C12 | C13 | N2 | C16 | 157.9° | 176.8° |
C13 | C12 | H7 | H8 | 119.4° | 120.0° |
C12 | C13 | H9 | H10 | 119.7° | 120.1° |
C7 | C6 | C5 | C4 | 0.7° | 0.0° |
C7 | C6 | C5 | H25 | 180.0° | 179.9° |
C6 | C7 | C8 | H4 | 179.1° | 180.0° |
C6 | C7 | C11 | H5 | 138.6° | 150.0° |
C6 | C7 | C11 | H6 | 20.9° | 30.0° |
C7 | C6 | C5 | H26 | 179.3° | 179.9° |
N1 | C15 | C14 | H13 | 120.1° | 120.0° |
N1 | C15 | C14 | H14 | 120.2° | 120.0° |
N1 | C15 | C14 | N2 | 57.8° | 58.4° |
C15 | N1 | C11 | H5 | 176.5° | 173.8° |
C15 | N1 | C11 | H6 | 65.8° | 53.8° |
C15 | N1 | C12 | H7 | 179.4° | 60.6° |
C15 | N1 | C12 | H8 | 61.0° | 179.3° |
N1 | C15 | C14 | H11 | 177.9° | 178.3° |
N1 | C15 | C14 | H12 | 62.2° | 61.6° |
N1 | C15 | H13 | H14 | 119.6° | 120.1° |
C13 | N2 | C14 | C15 | 56.2° | 59.3° |
C13 | N2 | C16 | N3 | 24.1° | 0.4° |
C13 | N2 | C14 | C16 | 143.8° | 123.8° |
C13 | N2 | C16 | N4 | 155.5° | 180.0° |
N2 | C13 | C12 | H7 | 177.6° | 61.6° |
N2 | C13 | C12 | H8 | 62.8° | 178.4° |
N2 | C13 | H9 | H10 | 119.6° | 120.1° |
C13 | N2 | C14 | H11 | 176.3° | 179.3° |
C13 | N2 | C14 | H12 | 63.8° | 60.6° |
C3 | C4 | C5 | C6 | 179.2° | 179.8° |
C3 | C4 | C5 | H26 | 0.8° | 0.1° |
C4 | C5 | C6 | H26 | 180.0° | 179.9° |
C5 | C4 | C3 | H3 | 0.4° | 0.2° |
C4 | C5 | C6 | H25 | 179.3° | 179.8° |
C15 | C14 | N2 | H11 | 120.1° | 120.0° |
C15 | C14 | N2 | H12 | 120.1° | 120.0° |
C15 | C14 | N2 | C16 | 160.0° | 176.8° |
C15 | C14 | H11 | H12 | 119.8° | 120.0° |
C14 | C15 | H13 | H14 | 119.6° | 120.0° |
N3 | C16 | N2 | C14 | 118.4° | 123.4° |
N3 | C16 | N2 | N4 | 179.6° | 179.6° |
C16 | N3 | C17 | C18 | 0.1° | 0.5° |
N3 | C16 | N4 | C18 | 0.2° | 0.3° |
N3 | C16 | N4 | C19 | 179.8° | 179.7° |
C16 | N3 | C17 | H28 | 179.9° | 179.8° |
C17 | N3 | C16 | N2 | 179.9° | 179.8° |
C17 | N3 | C16 | N4 | 0.2° | 0.5° |
N3 | C17 | C18 | H28 | 180.0° | 179.7° |
N3 | C17 | C18 | N4 | 0.0° | 0.3° |
N3 | C17 | C18 | C20 | 179.9° | 179.7° |
C14 | N2 | C16 | N4 | 62.0° | 56.2° |
C14 | N2 | C13 | H9 | 64.1° | 60.6° |
C14 | N2 | C13 | H10 | 176.1° | 179.3° |
N2 | C14 | H11 | H12 | 119.8° | 120.1° |
N2 | C14 | C15 | H13 | 62.3° | 178.4° |
N2 | C14 | C15 | H14 | 178.0° | 61.6° |
N2 | C16 | N4 | C18 | 179.9° | 180.0° |
N2 | C16 | N4 | C19 | 0.2° | 0.0° |
C16 | N2 | C13 | H9 | 82.0° | 63.3° |
C16 | N2 | C13 | H10 | 37.8° | 56.9° |
C16 | N2 | C14 | H11 | 39.9° | 56.8° |
C16 | N2 | C14 | H12 | 80.0° | 63.2° |
C16 | N4 | C18 | C17 | 0.1° | 0.0° |
C16 | N4 | C18 | C19 | 179.9° | 179.9° |
C16 | N4 | C18 | C20 | 179.8° | 180.0° |
C16 | N4 | C19 | H15 | 180.0° | 90.0° |
C16 | N4 | C19 | H16 | 60.0° | 150.0° |
C16 | N4 | C19 | H17 | 60.0° | 30.1° |
C17 | C18 | N4 | C20 | 179.9° | 180.0° |
C17 | C18 | N4 | C19 | 179.9° | 179.9° |
C17 | C18 | C20 | H18 | 90.1° | 90.1° |
C17 | C18 | C20 | H19 | 149.9° | 30.0° |
C17 | C18 | C20 | H20 | 30.0° | 149.9° |
C18 | N4 | C19 | H15 | 0.1° | 89.9° |
C18 | N4 | C19 | H16 | 120.1° | 30.1° |
C18 | N4 | C19 | H17 | 119.9° | 150.0° |
N4 | C18 | C20 | H18 | 90.1° | 90.0° |
N4 | C18 | C20 | H19 | 30.0° | 150.0° |
N4 | C18 | C20 | H20 | 149.9° | 30.0° |
N4 | C18 | C17 | H28 | 180.0° | 180.0° |
C19 | N4 | C18 | C20 | 0.1° | 0.1° |
N4 | C19 | H15 | H16 | 120.0° | 120.0° |
N4 | C19 | H15 | H17 | 120.0° | 120.0° |
N4 | C19 | H16 | H17 | 120.0° | 119.9° |
C18 | C20 | H18 | H19 | 120.0° | 120.1° |
C18 | C20 | H18 | H20 | 120.0° | 120.0° |
C18 | C20 | H19 | H20 | 120.0° | 119.9° |
C20 | C18 | C17 | H28 | 0.1° | 0.0° |
H1 | C1 | C | H21 | 58.9° | 59.9° |
H1 | C1 | C | H22 | 178.9° | 180.0° |
H1 | C1 | C | H23 | 61.1° | 60.1° |
H2 | C1 | C | H21 | 58.9° | 60.0° |
H2 | C1 | C | H22 | 61.1° | 60.1° |
H2 | C1 | C | H23 | 178.9° | 180.0° |
H7 | C12 | C13 | H9 | 57.5° | 178.5° |
H7 | C12 | C13 | H10 | 62.3° | 58.4° |
H8 | C12 | C13 | H9 | 177.1° | 58.4° |
H8 | C12 | C13 | H10 | 57.3° | 61.6° |
H11 | C14 | C15 | H13 | 57.8° | 61.7° |
H11 | C14 | C15 | H14 | 61.9° | 58.3° |
H12 | C14 | C15 | H13 | 177.7° | 58.4° |
H12 | C14 | C15 | H14 | 58.0° | 178.4° |
H15 | C19 | H16 | H17 | 120.0° | 120.0° |
H18 | C20 | H19 | H20 | 120.0° | 120.0° |
H21 | C | H22 | H23 | 120.0° | 120.1° |
H25 | C6 | C5 | H26 | 0.7° | 0.1° |