RJB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C19 | C20 | sing | 1.51Å | 1.50Å | |
O1 | C1 | doub | 1.21Å | 1.26Å | |
C13 | C3 | sing | 1.54Å | 1.54Å | |
C20 | C3 | sing | 1.54Å | 1.55Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.51Å | 1.53Å | |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C1 | O2 | sing | 1.34Å | 1.26Å | |
C4 | O3 | doub | 1.21Å | 1.22Å | |
C4 | N1 | sing | 1.35Å | 1.34Å | |
N1 | C5 | sing | 1.46Å | 1.48Å | |
S1 | C6 | sing | 1.71Å | 1.75Å | Aromatic |
S1 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | N2 | doub | 1.28Å | 1.29Å | Aromatic |
C12 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
N2 | C7 | sing | 1.35Å | 1.40Å | Aromatic |
C7 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
O2 | H18 | sing | 0.97Å | 0.95Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
N1 | H3 | sing | 0.97Å | 1.00Å | |
C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C16 | C15 | 120.7° | 119.9° |
C16 | C17 | C18 | 120.8° | 119.9° |
C16 | C17 | H14 | 119.6° | 120.0° |
C17 | C16 | H13 | 119.6° | 120.0° |
C16 | C15 | C14 | 118.6° | 120.2° |
C16 | C15 | H12 | 120.7° | 119.9° |
C15 | C16 | H13 | 119.7° | 120.0° |
C17 | C18 | C19 | 118.6° | 120.3° |
C18 | C17 | H14 | 119.6° | 120.1° |
C17 | C18 | H15 | 120.7° | 119.9° |
C15 | C14 | C19 | 120.7° | 119.9° |
C15 | C14 | C13 | 129.5° | 130.4° |
C14 | C15 | H12 | 120.7° | 119.9° |
C18 | C19 | C14 | 120.7° | 119.8° |
C18 | C19 | C20 | 129.3° | 130.4° |
C19 | C18 | H15 | 120.7° | 119.9° |
C19 | C14 | C13 | 109.9° | 109.7° |
C14 | C19 | C20 | 110.0° | 109.8° |
C14 | C13 | C3 | 102.7° | 105.2° |
C14 | C13 | H10 | 111.1° | 110.3° |
C14 | C13 | H11 | 111.1° | 110.4° |
C19 | C20 | C3 | 103.0° | 105.2° |
C19 | C20 | H17 | 111.1° | 110.3° |
C19 | C20 | H16 | 111.1° | 110.3° |
O1 | C1 | C2 | 117.3° | 120.0° |
O1 | C1 | O2 | 125.6° | 120.0° |
C13 | C3 | C20 | 102.9° | 102.4° |
C13 | C3 | C2 | 113.1° | 110.9° |
C13 | C3 | C4 | 109.4° | 110.8° |
C3 | C13 | H10 | 111.1° | 110.3° |
C3 | C13 | H11 | 111.2° | 110.3° |
C20 | C3 | C2 | 111.4° | 110.8° |
C20 | C3 | C4 | 110.7° | 110.8° |
C3 | C20 | H17 | 111.1° | 110.3° |
C3 | C20 | H16 | 111.1° | 110.3° |
C3 | C2 | C1 | 113.2° | 109.5° |
C2 | C3 | C4 | 109.2° | 110.9° |
C3 | C2 | H2 | 108.5° | 109.5° |
C3 | C2 | H1 | 108.5° | 109.5° |
C2 | C1 | O2 | 117.1° | 120.0° |
C1 | C2 | H2 | 108.5° | 109.4° |
C1 | C2 | H1 | 108.5° | 109.4° |
C3 | C4 | O3 | 121.0° | 120.0° |
C3 | C4 | N1 | 115.8° | 120.0° |
C1 | O2 | H18 | 109.5° | 117.0° |
O3 | C4 | N1 | 123.2° | 120.0° |
C4 | N1 | C5 | 121.2° | 120.0° |
C4 | N1 | H3 | 119.4° | 120.0° |
N1 | C5 | C6 | 111.2° | 109.5° |
N1 | C5 | H4 | 109.1° | 109.4° |
N1 | C5 | H5 | 109.0° | 109.5° |
C5 | N1 | H3 | 119.4° | 120.0° |
C6 | S1 | C12 | 88.9° | 90.8° |
S1 | C6 | C5 | 119.5° | 124.2° |
S1 | C6 | N2 | 116.0° | 111.6° |
S1 | C12 | C11 | 129.0° | 131.7° |
S1 | C12 | C7 | 109.4° | 108.0° |
C5 | C6 | N2 | 124.4° | 124.2° |
C6 | C5 | H4 | 109.0° | 109.5° |
C6 | C5 | H5 | 109.1° | 109.5° |
C12 | C11 | C10 | 117.9° | 119.9° |
C11 | C12 | C7 | 121.5° | 120.3° |
C12 | C11 | H9 | 121.1° | 120.1° |
C11 | C10 | C9 | 121.0° | 120.1° |
C11 | C10 | H8 | 119.5° | 120.0° |
C10 | C11 | H9 | 121.0° | 120.0° |
C6 | N2 | C7 | 110.2° | 117.8° |
C12 | C7 | N2 | 114.9° | 111.8° |
C12 | C7 | C8 | 119.5° | 118.5° |
C10 | C9 | C8 | 121.5° | 120.8° |
C10 | C9 | H7 | 119.3° | 119.6° |
C9 | C10 | H8 | 119.5° | 119.9° |
N2 | C7 | C8 | 125.6° | 129.7° |
C7 | C8 | C9 | 118.6° | 120.4° |
C7 | C8 | H6 | 120.7° | 119.8° |
C9 | C8 | H6 | 120.7° | 119.8° |
C8 | C9 | H7 | 119.3° | 119.6° |
H4 | C5 | H5 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 110.2° |
H17 | C20 | H16 | 109.5° | 110.3° |
H2 | C2 | H1 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C16 | C15 | H13 | 180.0° | 179.9° |
C16 | C17 | C18 | H14 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 0.1° | 0.1° |
C16 | C17 | C18 | C19 | 0.1° | 0.1° |
C17 | C16 | C15 | H12 | 179.9° | 180.0° |
C16 | C17 | C18 | H15 | 179.9° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.1° |
C16 | C15 | C14 | H12 | 180.0° | 179.9° |
C16 | C15 | C14 | C19 | 0.1° | 0.1° |
C16 | C15 | C14 | C13 | 179.9° | 179.9° |
C15 | C16 | C17 | H14 | 179.9° | 180.0° |
C17 | C18 | C19 | H15 | 180.0° | 180.0° |
C17 | C18 | C19 | C14 | 0.0° | 0.0° |
C17 | C18 | C19 | C20 | 179.7° | 180.0° |
C18 | C17 | C16 | H13 | 180.0° | 180.0° |
C15 | C14 | C19 | C18 | 0.1° | 0.0° |
C15 | C14 | C19 | C13 | 179.8° | 180.0° |
C15 | C14 | C19 | C20 | 179.7° | 180.0° |
C15 | C14 | C13 | C3 | 159.1° | 162.8° |
C15 | C14 | C13 | H10 | 40.2° | 78.3° |
C15 | C14 | C13 | H11 | 82.0° | 43.8° |
C14 | C15 | C16 | H13 | 179.9° | 180.0° |
C18 | C19 | C14 | C20 | 179.7° | 180.0° |
C18 | C19 | C14 | C13 | 179.9° | 180.0° |
C18 | C19 | C20 | C3 | 159.2° | 162.9° |
C19 | C18 | C17 | H14 | 179.9° | 179.9° |
C18 | C19 | C20 | H17 | 81.8° | 78.2° |
C18 | C19 | C20 | H16 | 40.3° | 43.9° |
C19 | C14 | C13 | C3 | 20.7° | 17.2° |
C14 | C19 | C20 | C3 | 20.5° | 17.2° |
C19 | C14 | C13 | H10 | 139.6° | 101.7° |
C19 | C14 | C13 | H11 | 98.2° | 136.2° |
C19 | C14 | C15 | H12 | 179.9° | 180.0° |
C14 | C19 | C18 | H15 | 180.0° | 180.0° |
C14 | C19 | C20 | H17 | 98.5° | 101.8° |
C14 | C19 | C20 | H16 | 139.4° | 136.1° |
C13 | C14 | C19 | C20 | 0.1° | 0.0° |
C14 | C13 | C3 | H10 | 118.9° | 118.9° |
C14 | C13 | C3 | H11 | 118.9° | 119.1° |
C14 | C13 | C3 | C20 | 32.0° | 26.3° |
C14 | C13 | C3 | C2 | 152.3° | 144.6° |
C14 | C13 | C3 | C4 | 85.7° | 91.9° |
C14 | C13 | H10 | H11 | 123.1° | 122.2° |
C13 | C14 | C15 | H12 | 0.1° | 0.0° |
C19 | C20 | C3 | C13 | 32.1° | 26.3° |
C19 | C20 | C3 | H17 | 119.0° | 118.9° |
C19 | C20 | C3 | H16 | 118.9° | 118.9° |
C19 | C20 | C3 | C2 | 153.5° | 144.6° |
C19 | C20 | C3 | C4 | 84.8° | 91.9° |
C20 | C19 | C18 | H15 | 0.3° | 0.1° |
C19 | C20 | H17 | H16 | 123.0° | 122.1° |
O1 | C1 | C2 | C3 | 126.6° | 5.9° |
O1 | C1 | C2 | O2 | 179.9° | 179.9° |
O1 | C1 | O2 | H18 | 0.0° | 0.0° |
O1 | C1 | C2 | H2 | 112.9° | 125.9° |
O1 | C1 | C2 | H1 | 6.0° | 114.1° |
C13 | C3 | C20 | C2 | 121.4° | 118.3° |
C13 | C3 | C20 | C4 | 116.8° | 118.2° |
C13 | C3 | C2 | C4 | 122.1° | 123.5° |
C13 | C3 | C2 | C1 | 158.8° | 64.0° |
C13 | C3 | C4 | O3 | 105.4° | 4.4° |
C13 | C3 | C4 | N1 | 73.5° | 175.6° |
C3 | C13 | H10 | H11 | 123.2° | 122.1° |
C13 | C3 | C20 | H17 | 86.9° | 92.6° |
C13 | C3 | C20 | H16 | 151.0° | 145.2° |
C13 | C3 | C2 | H2 | 80.7° | 176.0° |
C13 | C3 | C2 | H1 | 38.2° | 56.0° |
C20 | C3 | C2 | C4 | 122.6° | 123.5° |
C20 | C3 | C2 | C1 | 43.5° | 177.0° |
C20 | C3 | C4 | O3 | 7.4° | 117.3° |
C20 | C3 | C4 | N1 | 173.8° | 62.7° |
C20 | C3 | C13 | H10 | 150.9° | 92.6° |
C20 | C3 | C13 | H11 | 86.9° | 145.4° |
C3 | C20 | H17 | H16 | 123.0° | 122.1° |
C20 | C3 | C2 | H2 | 164.0° | 63.0° |
C20 | C3 | C2 | H1 | 77.1° | 57.0° |
C3 | C2 | C1 | H2 | 120.5° | 120.0° |
C3 | C2 | C1 | H1 | 120.6° | 120.0° |
C3 | C2 | C1 | O2 | 53.4° | 174.2° |
C2 | C3 | C4 | O3 | 130.4° | 119.2° |
C2 | C3 | C4 | N1 | 50.8° | 60.8° |
C2 | C3 | C13 | H10 | 88.8° | 25.6° |
C2 | C3 | C13 | H11 | 33.4° | 96.4° |
C2 | C3 | C20 | H17 | 34.5° | 25.6° |
C2 | C3 | C20 | H16 | 87.6° | 96.5° |
C3 | C2 | H2 | H1 | 118.3° | 120.1° |
C1 | C2 | C3 | C4 | 79.1° | 59.5° |
C2 | C1 | O2 | H18 | 179.9° | 179.9° |
C1 | C2 | H2 | H1 | 118.3° | 119.9° |
C3 | C4 | O3 | N1 | 178.8° | 180.0° |
C3 | C4 | N1 | C5 | 175.6° | 174.9° |
C4 | C3 | C13 | H10 | 33.2° | 149.2° |
C4 | C3 | C13 | H11 | 155.3° | 27.2° |
C4 | C3 | C20 | H17 | 156.3° | 149.2° |
C4 | C3 | C20 | H16 | 34.1° | 27.1° |
C4 | C3 | C2 | H2 | 41.4° | 60.5° |
C4 | C3 | C2 | H1 | 160.3° | 179.5° |
C3 | C4 | N1 | H3 | 4.4° | 5.1° |
O2 | C1 | C2 | H2 | 67.2° | 54.1° |
O2 | C1 | C2 | H1 | 173.9° | 65.8° |
O3 | C4 | N1 | C5 | 3.2° | 5.1° |
O3 | C4 | N1 | H3 | 176.8° | 174.9° |
C4 | N1 | C5 | H3 | 180.0° | 179.9° |
C4 | N1 | C5 | C6 | 107.5° | 180.0° |
C4 | N1 | C5 | H4 | 132.2° | 60.0° |
C4 | N1 | C5 | H5 | 12.8° | 60.0° |
N1 | C5 | C6 | S1 | 37.3° | 90.0° |
N1 | C5 | C6 | H4 | 120.3° | 120.0° |
N1 | C5 | C6 | H5 | 120.3° | 120.0° |
N1 | C5 | C6 | N2 | 142.9° | 90.1° |
N1 | C5 | H4 | H5 | 119.2° | 120.0° |
S1 | C6 | C5 | N2 | 179.7° | 179.9° |
C6 | S1 | C12 | C11 | 176.4° | 180.0° |
C6 | S1 | C12 | C7 | 3.6° | 0.0° |
S1 | C6 | N2 | C7 | 8.1° | 0.0° |
S1 | C6 | C5 | H4 | 82.9° | 30.0° |
S1 | C6 | C5 | H5 | 157.6° | 150.0° |
C12 | S1 | C6 | C5 | 172.7° | 180.0° |
S1 | C12 | C11 | C7 | 180.0° | 179.9° |
S1 | C12 | C11 | C10 | 179.9° | 180.0° |
C12 | S1 | C6 | N2 | 7.0° | 0.0° |
S1 | C12 | C7 | N2 | 0.1° | 0.1° |
S1 | C12 | C7 | C8 | 180.0° | 180.0° |
S1 | C12 | C11 | H9 | 0.1° | 0.1° |
C5 | C6 | N2 | C7 | 171.7° | 179.9° |
C6 | C5 | H4 | H5 | 119.2° | 120.0° |
C6 | C5 | N1 | H3 | 72.5° | 0.0° |
C12 | C11 | C10 | H9 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 0.1° | 0.1° |
C11 | C12 | C7 | N2 | 180.0° | 180.0° |
C11 | C12 | C7 | C8 | 0.0° | 0.1° |
C12 | C11 | C10 | H8 | 179.9° | 179.9° |
C10 | C11 | C12 | C7 | 0.1° | 0.1° |
C11 | C10 | C9 | H8 | 180.0° | 180.0° |
C11 | C10 | C9 | C8 | 0.1° | 0.1° |
C11 | C10 | C9 | H7 | 179.9° | 180.0° |
C6 | N2 | C7 | C12 | 5.0° | 0.0° |
C6 | N2 | C7 | C8 | 174.9° | 180.0° |
N2 | C6 | C5 | H4 | 96.8° | 150.0° |
N2 | C6 | C5 | H5 | 22.7° | 29.9° |
C12 | C7 | N2 | C8 | 180.0° | 179.9° |
C12 | C7 | C8 | C9 | 0.0° | 0.1° |
C12 | C7 | C8 | H6 | 180.0° | 180.0° |
C7 | C12 | C11 | H9 | 179.9° | 180.0° |
C10 | C9 | C8 | C7 | 0.1° | 0.1° |
C10 | C9 | C8 | H7 | 180.0° | 180.0° |
C10 | C9 | C8 | H6 | 180.0° | 180.0° |
C9 | C10 | C11 | H9 | 179.8° | 180.0° |
N2 | C7 | C8 | C9 | 180.0° | 180.0° |
N2 | C7 | C8 | H6 | 0.0° | 0.1° |
C7 | C8 | C9 | H6 | 180.0° | 179.9° |
C7 | C8 | C9 | H7 | 179.9° | 180.0° |
C8 | C9 | C10 | H8 | 179.9° | 180.0° |
H4 | C5 | N1 | H3 | 47.7° | 120.0° |
H5 | C5 | N1 | H3 | 167.2° | 120.0° |
H6 | C8 | C9 | H7 | 0.1° | 0.0° |
H7 | C9 | C10 | H8 | 0.1° | 0.0° |
H8 | C10 | C11 | H9 | 0.2° | 0.0° |
H12 | C15 | C16 | H13 | 0.1° | 0.1° |
H14 | C17 | C18 | H15 | 0.1° | 0.1° |
H14 | C17 | C16 | H13 | 0.1° | 0.1° |