SKN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C33 | C32 | sing | 1.53Å | 1.50Å | |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C32 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C5 | sing | 1.51Å | 1.51Å | |
C30 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
C30 | N31 | sing | 1.32Å | 1.34Å | Aromatic |
C29 | N28 | sing | 1.32Å | 1.33Å | Aromatic |
N31 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
N28 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
C5 | C1 | sing | 1.53Å | 1.53Å | |
C19 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.48Å | 1.51Å | |
C18 | O26 | doub | 1.21Å | 1.23Å | |
C18 | N16 | sing | 1.35Å | 1.34Å | |
C1 | N6 | sing | 1.46Å | 1.46Å | |
C1 | B2 | sing | 1.57Å | 1.61Å | |
N6 | C13 | sing | 1.35Å | 1.34Å | |
N16 | C14 | sing | 1.46Å | 1.45Å | |
C13 | C14 | sing | 1.51Å | 1.53Å | |
C13 | O15 | doub | 1.21Å | 1.23Å | |
C14 | C17 | sing | 1.53Å | 1.54Å | |
B2 | O3 | sing | 1.42Å | 1.50Å | |
B2 | O4 | sing | 1.42Å | 1.51Å | |
C17 | C20 | sing | 1.51Å | 1.51Å | |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O4 | H2 | sing | 0.97Å | 0.95Å | |
N6 | H3 | sing | 0.97Å | 1.00Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.08Å | 1.08Å | |
C30 | H13 | sing | 1.08Å | 1.08Å | |
C32 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.09Å | 1.10Å | |
C33 | H16 | sing | 1.09Å | 1.10Å | |
C33 | H17 | sing | 1.09Å | 1.10Å | |
C33 | H18 | sing | 1.09Å | 1.10Å | |
O3 | H19 | sing | 0.97Å | 0.95Å | |
C5 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.09Å | 1.10Å | |
N16 | H22 | sing | 0.97Å | 1.00Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C17 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.08Å | 1.08Å | |
C25 | H26 | sing | 1.08Å | 1.08Å | |
C29 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C33 | C32 | C9 | 115.3° | 109.4° |
C33 | C32 | H14 | 108.0° | 109.4° |
C33 | C32 | H15 | 108.0° | 109.5° |
C32 | C33 | H16 | 109.5° | 109.5° |
C32 | C33 | H17 | 109.4° | 109.5° |
C32 | C33 | H18 | 109.5° | 109.5° |
C11 | C10 | C9 | 120.6° | 120.0° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | H5 | 119.7° | 120.0° |
C10 | C11 | H6 | 120.0° | 120.0° |
C10 | C9 | C32 | 120.6° | 120.0° |
C10 | C9 | C8 | 118.5° | 120.0° |
C9 | C10 | H5 | 119.7° | 120.0° |
C11 | C12 | C7 | 120.8° | 120.0° |
C12 | C11 | H6 | 120.0° | 120.0° |
C11 | C12 | H7 | 119.6° | 120.0° |
C32 | C9 | C8 | 120.8° | 120.0° |
C9 | C32 | H14 | 108.0° | 109.5° |
C9 | C32 | H15 | 108.0° | 109.5° |
C9 | C8 | C7 | 121.5° | 120.0° |
C9 | C8 | H4 | 119.3° | 120.0° |
C12 | C7 | C8 | 118.5° | 120.0° |
C12 | C7 | C5 | 120.3° | 120.0° |
C7 | C12 | H7 | 119.6° | 120.0° |
C8 | C7 | C5 | 120.7° | 120.0° |
C7 | C8 | H4 | 119.3° | 120.0° |
C7 | C5 | C1 | 115.3° | 109.5° |
C7 | C5 | H20 | 108.0° | 109.4° |
C7 | C5 | H21 | 108.0° | 109.4° |
C29 | C30 | N31 | 122.0° | 120.1° |
C30 | C29 | N28 | 121.7° | 120.2° |
C29 | C30 | H13 | 119.0° | 119.9° |
C30 | C29 | H27 | 119.2° | 119.9° |
C30 | N31 | C19 | 116.5° | 119.9° |
N31 | C30 | H13 | 119.0° | 119.9° |
C29 | N28 | C27 | 116.7° | 120.1° |
N28 | C29 | H27 | 119.2° | 119.9° |
N31 | C19 | C27 | 121.2° | 119.8° |
N31 | C19 | C18 | 118.0° | 120.1° |
N28 | C27 | C19 | 121.8° | 119.9° |
N28 | C27 | H12 | 119.1° | 120.1° |
C5 | C1 | N6 | 109.2° | 109.5° |
C5 | C1 | B2 | 107.4° | 109.5° |
C5 | C1 | H1 | 111.0° | 109.5° |
C1 | C5 | H20 | 108.0° | 109.5° |
C1 | C5 | H21 | 108.0° | 109.4° |
C27 | C19 | C18 | 119.9° | 120.1° |
C19 | C27 | H12 | 119.1° | 120.1° |
C19 | C18 | O26 | 121.7° | 120.0° |
C19 | C18 | N16 | 115.4° | 120.0° |
O26 | C18 | N16 | 122.9° | 120.0° |
C18 | N16 | C14 | 122.7° | 120.0° |
C18 | N16 | H22 | 118.6° | 119.9° |
N6 | C1 | B2 | 107.1° | 109.5° |
C1 | N6 | C13 | 118.8° | 120.0° |
N6 | C1 | H1 | 112.1° | 109.5° |
C1 | N6 | H3 | 120.6° | 120.0° |
C1 | B2 | O3 | 114.0° | 120.0° |
C1 | B2 | O4 | 119.2° | 120.0° |
B2 | C1 | H1 | 109.9° | 109.4° |
N6 | C13 | C14 | 115.6° | 120.0° |
N6 | C13 | O15 | 123.8° | 120.0° |
C13 | N6 | H3 | 120.6° | 120.0° |
N16 | C14 | C13 | 107.0° | 109.4° |
N16 | C14 | C17 | 110.5° | 109.5° |
N16 | C14 | H8 | 110.4° | 109.5° |
C14 | N16 | H22 | 118.6° | 120.1° |
C14 | C13 | O15 | 120.6° | 120.0° |
C13 | C14 | C17 | 110.6° | 109.5° |
C13 | C14 | H8 | 109.3° | 109.5° |
C14 | C17 | C20 | 114.2° | 109.5° |
C17 | C14 | H8 | 109.1° | 109.5° |
C14 | C17 | H23 | 108.2° | 109.5° |
C14 | C17 | H24 | 108.3° | 109.5° |
O3 | B2 | O4 | 107.6° | 120.0° |
B2 | O3 | H19 | 109.5° | 114.0° |
B2 | O4 | H2 | 109.5° | 114.0° |
C17 | C20 | C21 | 121.0° | 120.0° |
C17 | C20 | C25 | 120.8° | 120.0° |
C20 | C17 | H23 | 108.3° | 109.4° |
C20 | C17 | H24 | 108.2° | 109.5° |
C20 | C21 | C22 | 120.7° | 120.0° |
C21 | C20 | C25 | 118.1° | 120.0° |
C20 | C21 | H9 | 119.6° | 120.0° |
C21 | C22 | C23 | 120.3° | 120.0° |
C22 | C21 | H9 | 119.6° | 120.0° |
C21 | C22 | H10 | 119.9° | 120.1° |
C20 | C25 | C24 | 120.9° | 120.0° |
C20 | C25 | H26 | 119.6° | 120.0° |
C22 | C23 | C24 | 119.7° | 120.0° |
C23 | C22 | H10 | 119.8° | 120.0° |
C22 | C23 | H25 | 120.1° | 120.0° |
C25 | C24 | C23 | 120.2° | 120.0° |
C25 | C24 | H11 | 119.9° | 120.0° |
C24 | C25 | H26 | 119.5° | 120.0° |
C23 | C24 | H11 | 119.9° | 120.0° |
C24 | C23 | H25 | 120.1° | 119.9° |
H14 | C32 | H15 | 109.4° | 109.5° |
H16 | C33 | H17 | 109.5° | 109.4° |
H16 | C33 | H18 | 109.5° | 109.5° |
H17 | C33 | H18 | 109.5° | 109.5° |
H20 | C5 | H21 | 109.5° | 109.5° |
H23 | C17 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C33 | C32 | C9 | C10 | 29.5° | 90.0° |
C33 | C32 | C9 | H14 | 120.9° | 120.0° |
C33 | C32 | C9 | H15 | 120.9° | 120.0° |
C33 | C32 | C9 | C8 | 148.1° | 90.1° |
C33 | C32 | H14 | H15 | 117.3° | 120.0° |
C32 | C33 | H16 | H17 | 120.0° | 120.0° |
C32 | C33 | H16 | H18 | 120.0° | 120.1° |
C32 | C33 | H17 | H18 | 120.0° | 120.1° |
C11 | C10 | C9 | H5 | 180.0° | 179.9° |
C10 | C11 | C12 | H6 | 180.0° | 179.8° |
C11 | C10 | C9 | C32 | 175.2° | 180.0° |
C11 | C10 | C9 | C8 | 2.4° | 0.1° |
C10 | C11 | C12 | C7 | 1.5° | 0.5° |
C10 | C11 | C12 | H7 | 178.5° | 180.0° |
C9 | C10 | C11 | C12 | 1.5° | 0.2° |
C10 | C9 | C32 | C8 | 177.5° | 179.9° |
C10 | C9 | C8 | C7 | 0.2° | 0.1° |
C10 | C9 | C8 | H4 | 179.8° | 179.9° |
C9 | C10 | C11 | H6 | 178.5° | 179.9° |
C10 | C9 | C32 | H14 | 150.3° | 29.9° |
C10 | C9 | C32 | H15 | 91.4° | 150.0° |
C11 | C12 | C7 | H7 | 180.0° | 179.5° |
C11 | C12 | C7 | C8 | 3.5° | 0.5° |
C11 | C12 | C7 | C5 | 169.1° | 179.7° |
C12 | C11 | C10 | H5 | 178.5° | 180.0° |
C32 | C9 | C8 | C7 | 177.3° | 179.9° |
C32 | C9 | C8 | H4 | 2.7° | 0.1° |
C32 | C9 | C10 | H5 | 4.8° | 0.1° |
C9 | C32 | H14 | H15 | 117.3° | 120.1° |
C9 | C32 | C33 | H16 | 180.0° | 180.0° |
C9 | C32 | C33 | H17 | 60.0° | 60.1° |
C9 | C32 | C33 | H18 | 60.0° | 60.0° |
C9 | C8 | C7 | C12 | 2.7° | 0.2° |
C9 | C8 | C7 | H4 | 180.0° | 180.0° |
C9 | C8 | C7 | C5 | 169.9° | 180.0° |
C8 | C9 | C10 | H5 | 177.7° | 179.8° |
C8 | C9 | C32 | H14 | 27.2° | 150.0° |
C8 | C9 | C32 | H15 | 91.1° | 29.9° |
C12 | C7 | C8 | C5 | 172.6° | 179.8° |
C12 | C7 | C5 | C1 | 152.1° | 90.2° |
C12 | C7 | C8 | H4 | 177.3° | 179.8° |
C7 | C12 | C11 | H6 | 178.5° | 179.8° |
C12 | C7 | C5 | H20 | 87.0° | 149.7° |
C12 | C7 | C5 | H21 | 31.3° | 29.7° |
C8 | C7 | C5 | C1 | 35.4° | 90.0° |
C8 | C7 | C12 | H7 | 176.5° | 180.0° |
C8 | C7 | C5 | H20 | 85.5° | 30.0° |
C8 | C7 | C5 | H21 | 156.2° | 150.0° |
C7 | C5 | C1 | H20 | 120.9° | 120.0° |
C7 | C5 | C1 | H21 | 120.8° | 120.0° |
C7 | C5 | C1 | N6 | 55.4° | 180.0° |
C7 | C5 | C1 | B2 | 171.2° | 60.0° |
C7 | C5 | C1 | H1 | 68.6° | 60.0° |
C5 | C7 | C8 | H4 | 10.1° | 0.0° |
C5 | C7 | C12 | H7 | 10.9° | 0.2° |
C7 | C5 | H20 | H21 | 117.3° | 120.0° |
C29 | C30 | N31 | H13 | 180.0° | 179.7° |
C30 | C29 | N28 | H27 | 180.0° | 179.7° |
C29 | C30 | N31 | C19 | 0.4° | 0.6° |
C30 | C29 | N28 | C27 | 0.9° | 0.0° |
N31 | C30 | C29 | N28 | 2.0° | 0.3° |
C30 | N31 | C19 | C27 | 3.7° | 0.6° |
C30 | N31 | C19 | C18 | 165.4° | 179.7° |
N31 | C30 | C29 | H27 | 178.0° | 180.0° |
C29 | N28 | C27 | C19 | 2.4° | 0.1° |
C29 | N28 | C27 | H12 | 177.6° | 180.0° |
N28 | C29 | C30 | H13 | 178.0° | 180.0° |
N31 | C19 | C27 | N28 | 4.9° | 0.2° |
N31 | C19 | C27 | C18 | 168.8° | 179.8° |
N31 | C19 | C18 | O26 | 159.1° | 179.7° |
N31 | C19 | C18 | N16 | 24.1° | 0.3° |
N31 | C19 | C27 | H12 | 175.1° | 179.7° |
C19 | N31 | C30 | H13 | 179.6° | 179.7° |
N28 | C27 | C19 | H12 | 180.0° | 179.9° |
N28 | C27 | C19 | C18 | 164.0° | 180.0° |
C27 | N28 | C29 | H27 | 179.1° | 179.7° |
C5 | C1 | N6 | B2 | 116.0° | 120.0° |
C5 | C1 | N6 | H1 | 123.5° | 120.0° |
C5 | C1 | B2 | H1 | 120.9° | 120.0° |
C5 | C1 | N6 | C13 | 161.4° | 135.0° |
C5 | C1 | B2 | O3 | 58.1° | 120.0° |
C5 | C1 | B2 | O4 | 173.1° | 60.0° |
C5 | C1 | N6 | H3 | 18.5° | 45.1° |
C1 | C5 | H20 | H21 | 117.3° | 120.0° |
C27 | C19 | C18 | O26 | 31.7° | 0.1° |
C27 | C19 | C18 | N16 | 145.1° | 180.0° |
C19 | C18 | O26 | N16 | 176.5° | 180.0° |
C19 | C18 | N16 | C14 | 174.5° | 180.0° |
C18 | C19 | C27 | H12 | 16.1° | 0.1° |
C19 | C18 | N16 | H22 | 5.6° | 0.0° |
O26 | C18 | N16 | C14 | 2.3° | 0.0° |
O26 | C18 | N16 | H22 | 177.7° | 180.0° |
C18 | N16 | C14 | H22 | 180.0° | 180.0° |
C18 | N16 | C14 | C13 | 148.9° | 155.0° |
C18 | N16 | C14 | C17 | 90.7° | 85.0° |
C18 | N16 | C14 | H8 | 30.1° | 35.0° |
N6 | C1 | B2 | H1 | 121.9° | 120.0° |
C1 | N6 | C13 | H3 | 180.0° | 180.0° |
C1 | N6 | C13 | C14 | 170.8° | 180.0° |
C1 | N6 | C13 | O15 | 10.6° | 0.0° |
N6 | C1 | B2 | O3 | 59.1° | 120.0° |
N6 | C1 | B2 | O4 | 69.6° | 60.0° |
N6 | C1 | C5 | H20 | 176.3° | 60.0° |
N6 | C1 | C5 | H21 | 65.4° | 60.0° |
B2 | C1 | N6 | C13 | 82.6° | 105.0° |
C1 | B2 | O3 | O4 | 134.4° | 179.9° |
C1 | B2 | O4 | H2 | 180.0° | 179.9° |
B2 | C1 | N6 | H3 | 97.5° | 75.0° |
C1 | B2 | O3 | H19 | 180.0° | 180.0° |
B2 | C1 | C5 | H20 | 67.9° | 180.0° |
B2 | C1 | C5 | H21 | 50.4° | 60.0° |
N6 | C13 | C14 | N16 | 113.2° | 180.0° |
N6 | C13 | C14 | O15 | 178.7° | 180.0° |
N6 | C13 | C14 | C17 | 126.5° | 60.0° |
C13 | N6 | C1 | H1 | 37.9° | 15.0° |
N6 | C13 | C14 | H8 | 6.3° | 60.1° |
N16 | C14 | C13 | C17 | 120.3° | 120.0° |
N16 | C14 | C13 | H8 | 119.5° | 120.0° |
N16 | C14 | C13 | O15 | 65.5° | 0.0° |
N16 | C14 | C17 | H8 | 121.5° | 120.0° |
N16 | C14 | C17 | C20 | 176.5° | 65.0° |
N16 | C14 | C17 | H23 | 62.8° | 55.0° |
N16 | C14 | C17 | H24 | 55.8° | 175.0° |
C13 | C14 | C17 | H8 | 120.3° | 120.0° |
C13 | C14 | C17 | C20 | 58.3° | 175.0° |
C14 | C13 | N6 | H3 | 9.2° | 0.0° |
C13 | C14 | N16 | H22 | 31.1° | 25.0° |
C13 | C14 | C17 | H23 | 179.0° | 65.0° |
C13 | C14 | C17 | H24 | 62.4° | 55.0° |
O15 | C13 | C14 | C17 | 54.8° | 120.0° |
O15 | C13 | N6 | H3 | 169.4° | 180.0° |
O15 | C13 | C14 | H8 | 175.0° | 119.9° |
C14 | C17 | C20 | H23 | 120.7° | 120.0° |
C14 | C17 | C20 | H24 | 120.7° | 120.0° |
C14 | C17 | C20 | C21 | 56.5° | 90.3° |
C14 | C17 | C20 | C25 | 126.1° | 90.0° |
C17 | C14 | N16 | H22 | 89.3° | 95.0° |
C14 | C17 | H23 | H24 | 117.8° | 120.0° |
O3 | B2 | C1 | H1 | 179.0° | 0.1° |
O3 | B2 | O4 | H2 | 48.4° | 0.0° |
O4 | B2 | C1 | H1 | 52.3° | 180.0° |
O4 | B2 | O3 | H19 | 45.6° | 0.0° |
C17 | C20 | C21 | C25 | 177.5° | 179.8° |
C17 | C20 | C21 | C22 | 177.6° | 179.7° |
C17 | C20 | C25 | C24 | 177.6° | 179.8° |
C20 | C17 | C14 | H8 | 62.0° | 55.0° |
C17 | C20 | C21 | H9 | 2.4° | 0.2° |
C20 | C17 | H23 | H24 | 117.8° | 120.0° |
C17 | C20 | C25 | H26 | 2.4° | 0.3° |
C20 | C21 | C22 | H9 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.2° | 0.1° |
C21 | C20 | C25 | C24 | 0.1° | 0.0° |
C20 | C21 | C22 | H10 | 179.8° | 180.0° |
C21 | C20 | C17 | H23 | 64.2° | 149.8° |
C21 | C20 | C17 | H24 | 177.2° | 29.8° |
C21 | C20 | C25 | H26 | 179.9° | 180.0° |
C22 | C21 | C20 | C25 | 0.1° | 0.1° |
C21 | C22 | C23 | H10 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.6° | 0.0° |
C21 | C22 | C23 | H25 | 179.4° | 180.0° |
C20 | C25 | C24 | H26 | 180.0° | 179.9° |
C20 | C25 | C24 | C23 | 0.3° | 0.1° |
C25 | C20 | C21 | H9 | 179.9° | 180.0° |
C20 | C25 | C24 | H11 | 179.7° | 180.0° |
C25 | C20 | C17 | H23 | 113.3° | 30.0° |
C25 | C20 | C17 | H24 | 5.4° | 150.0° |
C22 | C23 | C24 | C25 | 0.6° | 0.1° |
C22 | C23 | C24 | H25 | 180.0° | 179.9° |
C23 | C22 | C21 | H9 | 179.8° | 180.0° |
C22 | C23 | C24 | H11 | 179.3° | 179.9° |
C25 | C24 | C23 | H11 | 180.0° | 179.9° |
C25 | C24 | C23 | H25 | 179.4° | 179.9° |
C24 | C23 | C22 | H10 | 179.4° | 180.0° |
C23 | C24 | C25 | H26 | 179.7° | 179.9° |
H1 | C1 | N6 | H3 | 142.0° | 165.1° |
H1 | C1 | C5 | H20 | 52.2° | 60.0° |
H1 | C1 | C5 | H21 | 170.5° | 180.0° |
H5 | C10 | C11 | H6 | 1.5° | 0.2° |
H6 | C11 | C12 | H7 | 1.5° | 0.2° |
H8 | C14 | N16 | H22 | 149.9° | 145.0° |
H8 | C14 | C17 | H23 | 58.7° | 175.0° |
H8 | C14 | C17 | H24 | 177.4° | 65.0° |
H9 | C21 | C22 | H10 | 0.2° | 0.1° |
H10 | C22 | C23 | H25 | 0.6° | 0.1° |
H11 | C24 | C23 | H25 | 0.7° | 0.0° |
H11 | C24 | C25 | H26 | 0.3° | 0.1° |
H13 | C30 | C29 | H27 | 2.0° | 0.3° |
H14 | C32 | C33 | H16 | 59.1° | 60.0° |
H14 | C32 | C33 | H17 | 60.9° | 179.9° |
H14 | C32 | C33 | H18 | 179.1° | 60.0° |
H15 | C32 | C33 | H16 | 59.1° | 59.9° |
H15 | C32 | C33 | H17 | 179.1° | 60.0° |
H15 | C32 | C33 | H18 | 60.9° | 180.0° |
H16 | C33 | H17 | H18 | 120.0° | 120.0° |