SKC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C23 | sing | 1.47Å | 1.46Å | |
N2 | C26 | sing | 1.38Å | 1.36Å | |
N3 | C26 | sing | 1.37Å | 1.38Å | |
N3 | C27 | sing | 1.47Å | 1.46Å | |
N5 | C29 | sing | 1.52Å | 1.46Å | |
C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.48Å | 1.49Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
N1 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C16 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
N5 | C21 | sing | 1.39Å | 1.39Å | |
C22 | C23 | sing | 1.51Å | 1.52Å | |
C23 | C24 | sing | 1.54Å | 1.55Å | |
C23 | C28 | sing | 1.54Å | 1.53Å | |
C24 | C25 | sing | 1.49Å | 1.51Å | |
C24 | C29 | sing | 1.55Å | 1.54Å | |
N3 | C25 | sing | 1.34Å | 1.38Å | |
C25 | O30 | doub | 1.21Å | 1.22Å | |
N4 | C26 | doub | 1.30Å | 1.31Å | |
N5 | C28 | sing | 1.47Å | 1.47Å | |
C8 | CL31 | sing | 1.74Å | 1.74Å | |
C16 | F32 | sing | 1.35Å | 1.35Å | |
C19 | F33 | sing | 1.35Å | 1.36Å | |
C7 | HC7 | sing | 1.08Å | 1.08Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C9 | HC9 | sing | 1.08Å | 1.08Å | |
C6 | HC6 | sing | 1.08Å | 1.08Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
C10 | HC10 | sing | 1.08Å | 1.08Å | |
C13 | HC13 | sing | 1.08Å | 1.08Å | |
C14 | HC14 | sing | 1.08Å | 1.08Å | |
C15 | HC15 | sing | 1.08Å | 1.08Å | |
C17 | HC17 | sing | 1.08Å | 1.08Å | |
C18 | HC18 | sing | 1.08Å | 1.08Å | |
C20 | HC20 | sing | 1.08Å | 1.08Å | |
C24 | HC24 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å | |
C27 | H27C | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C28 | H28B | sing | 1.09Å | 1.10Å | |
C29 | H29B | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C21 | C12 | 121.9° | 120.5° |
C21 | N1 | C15 | 118.4° | 121.7° |
N1 | C21 | N5 | 115.3° | 119.8° |
C23 | N2 | C26 | 124.4° | 117.7° |
N2 | C23 | C22 | 110.2° | 111.6° |
N2 | C23 | C24 | 107.4° | 109.0° |
N2 | C23 | C28 | 108.0° | 108.2° |
C23 | N2 | HN2 | 117.8° | 121.1° |
N2 | C26 | N3 | 119.6° | 118.3° |
N2 | C26 | N4 | 125.3° | 121.3° |
C26 | N2 | HN2 | 117.8° | 121.2° |
C26 | N3 | C27 | 119.8° | 119.7° |
C26 | N3 | C25 | 122.5° | 120.4° |
N3 | C26 | N4 | 115.1° | 120.5° |
C27 | N3 | C25 | 117.7° | 119.8° |
N3 | C27 | H27A | 109.5° | 109.4° |
N3 | C27 | H27B | 109.5° | 109.4° |
N3 | C27 | H27C | 109.5° | 109.5° |
C29 | N5 | C21 | 119.5° | 111.0° |
N5 | C29 | C24 | 104.6° | 104.6° |
C29 | N5 | C28 | 112.7° | 108.1° |
N5 | C29 | H29B | 110.7° | 110.2° |
N5 | C29 | H29A | 110.7° | 111.0° |
C7 | C6 | C11 | 121.3° | 119.8° |
C6 | C7 | C8 | 119.3° | 120.1° |
C6 | C7 | HC7 | 120.3° | 119.9° |
C7 | C6 | HC6 | 119.3° | 120.1° |
C6 | C11 | C10 | 117.8° | 119.8° |
C6 | C11 | C12 | 120.9° | 120.1° |
C11 | C6 | HC6 | 119.3° | 120.1° |
C7 | C8 | C9 | 121.0° | 120.2° |
C7 | C8 | CL31 | 119.4° | 119.9° |
C8 | C7 | HC7 | 120.3° | 120.0° |
C8 | C9 | C10 | 119.3° | 120.1° |
C9 | C8 | CL31 | 119.6° | 119.9° |
C8 | C9 | HC9 | 120.4° | 120.0° |
C9 | C10 | C11 | 121.3° | 119.9° |
C10 | C9 | HC9 | 120.4° | 120.0° |
C9 | C10 | HC10 | 119.3° | 120.1° |
C10 | C11 | C12 | 121.2° | 120.2° |
C11 | C10 | HC10 | 119.4° | 120.0° |
C11 | C12 | C13 | 118.5° | 120.6° |
C11 | C12 | C21 | 123.8° | 120.6° |
C13 | C12 | C21 | 117.6° | 118.9° |
C12 | C13 | C14 | 119.6° | 118.4° |
C12 | C13 | HC13 | 120.2° | 120.8° |
C12 | C21 | N5 | 122.4° | 119.8° |
C13 | C14 | C15 | 118.6° | 119.5° |
C14 | C13 | HC13 | 120.2° | 120.8° |
C13 | C14 | HC14 | 120.7° | 120.2° |
C14 | C15 | N1 | 123.6° | 121.1° |
C15 | C14 | HC14 | 120.7° | 120.3° |
C14 | C15 | HC15 | 118.2° | 119.4° |
N1 | C15 | HC15 | 118.2° | 119.5° |
C17 | C16 | C22 | 123.3° | 120.0° |
C16 | C17 | C18 | 118.9° | 120.0° |
C17 | C16 | F32 | 118.0° | 120.0° |
C16 | C17 | HC17 | 120.5° | 120.0° |
C16 | C22 | C20 | 117.4° | 120.0° |
C16 | C22 | C23 | 121.6° | 120.0° |
C22 | C16 | F32 | 118.7° | 120.0° |
C17 | C18 | C19 | 118.0° | 120.0° |
C18 | C17 | HC17 | 120.5° | 120.0° |
C17 | C18 | HC18 | 121.0° | 119.9° |
C18 | C19 | C20 | 123.7° | 120.0° |
C18 | C19 | F33 | 118.3° | 120.0° |
C19 | C18 | HC18 | 121.0° | 120.0° |
C19 | C20 | C22 | 118.6° | 120.0° |
C20 | C19 | F33 | 118.0° | 120.0° |
C19 | C20 | HC20 | 120.7° | 120.0° |
C20 | C22 | C23 | 120.9° | 120.0° |
C22 | C20 | HC20 | 120.7° | 120.0° |
C21 | N5 | C28 | 127.2° | 111.6° |
C22 | C23 | C24 | 112.9° | 111.7° |
C22 | C23 | C28 | 114.7° | 111.7° |
C24 | C23 | C28 | 103.2° | 104.3° |
C23 | C24 | C25 | 114.5° | 111.8° |
C23 | C24 | C29 | 103.2° | 102.5° |
C23 | C24 | HC24 | 108.8° | 110.5° |
C23 | C28 | N5 | 102.2° | 107.4° |
C23 | C28 | H28A | 111.3° | 109.8° |
C23 | C28 | H28B | 111.3° | 109.8° |
C25 | C24 | C29 | 111.4° | 110.2° |
C24 | C25 | N3 | 116.4° | 123.9° |
C24 | C25 | O30 | 121.7° | 118.0° |
C25 | C24 | HC24 | 109.4° | 110.4° |
C29 | C24 | HC24 | 109.1° | 111.2° |
C24 | C29 | H29B | 110.7° | 110.3° |
C24 | C29 | H29A | 110.7° | 110.3° |
N3 | C25 | O30 | 121.9° | 118.0° |
C26 | N4 | HN4 | 112.0° | 119.9° |
N5 | C28 | H28A | 111.3° | 109.8° |
N5 | C28 | H28B | 111.2° | 110.0° |
H27A | C27 | H27B | 109.5° | 109.5° |
H27A | C27 | H27C | 109.4° | 109.5° |
H27B | C27 | H27C | 109.5° | 109.5° |
H28A | C28 | H28B | 109.5° | 109.8° |
H29B | C29 | H29A | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C21 | N5 | C29 | 23.5° | 61.8° |
N1 | C21 | C12 | C11 | 173.3° | 180.0° |
N1 | C21 | C12 | C13 | 3.3° | 0.0° |
N1 | C21 | C12 | N5 | 173.2° | 180.0° |
C21 | N1 | C15 | C14 | 0.4° | 0.0° |
N1 | C21 | N5 | C28 | 146.8° | 58.9° |
C21 | N1 | C15 | HC15 | 179.6° | 180.0° |
C23 | N2 | C26 | HN2 | 180.0° | 179.7° |
C23 | N2 | C26 | N3 | 2.2° | 40.1° |
N2 | C23 | C22 | C16 | 178.8° | 179.3° |
N2 | C23 | C22 | C20 | 3.6° | 0.8° |
N2 | C23 | C22 | C24 | 120.0° | 122.3° |
N2 | C23 | C22 | C28 | 122.1° | 121.3° |
N2 | C23 | C24 | C28 | 113.9° | 115.4° |
N2 | C23 | C24 | C25 | 43.6° | 36.4° |
N2 | C23 | C24 | C29 | 77.7° | 81.6° |
C23 | N2 | C26 | N4 | 176.0° | 138.3° |
N2 | C23 | C28 | N5 | 78.3° | 95.3° |
N2 | C23 | C24 | HC24 | 166.5° | 159.7° |
N2 | C23 | C28 | H28A | 162.9° | 145.3° |
N2 | C23 | C28 | H28B | 40.5° | 24.4° |
N2 | C26 | N3 | N4 | 178.4° | 178.4° |
N2 | C26 | N3 | C27 | 165.6° | 165.5° |
C26 | N2 | C23 | C22 | 92.7° | 72.7° |
C26 | N2 | C23 | C24 | 30.7° | 51.1° |
C26 | N2 | C23 | C28 | 141.3° | 164.0° |
N2 | C26 | N3 | C25 | 15.3° | 12.8° |
N2 | C26 | N4 | HN4 | 178.3° | 178.3° |
C26 | N3 | C27 | C25 | 179.1° | 178.3° |
C26 | N3 | C25 | C24 | 0.9° | 1.2° |
C26 | N3 | C25 | O30 | 179.9° | 177.9° |
N3 | C26 | N2 | HN2 | 177.9° | 139.6° |
N3 | C26 | N4 | HN4 | 0.0° | 3.3° |
C26 | N3 | C27 | H27A | 180.0° | 85.5° |
C26 | N3 | C27 | H27B | 60.0° | 154.6° |
C26 | N3 | C27 | H27C | 60.0° | 34.5° |
C27 | N3 | C25 | C24 | 178.2° | 177.1° |
C27 | N3 | C25 | O30 | 1.0° | 3.7° |
C27 | N3 | C26 | N4 | 12.7° | 16.1° |
N3 | C27 | H27A | H27B | 120.0° | 119.9° |
N3 | C27 | H27A | H27C | 120.0° | 120.0° |
N3 | C27 | H27B | H27C | 120.0° | 120.0° |
C29 | N5 | C21 | C12 | 162.8° | 118.2° |
C29 | N5 | C21 | C28 | 170.3° | 120.7° |
N5 | C29 | C24 | C23 | 22.9° | 34.8° |
C29 | N5 | C28 | C23 | 22.0° | 1.4° |
N5 | C29 | C24 | C25 | 146.4° | 154.0° |
N5 | C29 | C24 | H29B | 119.2° | 118.5° |
N5 | C29 | C24 | H29A | 119.2° | 119.4° |
N5 | C29 | C24 | HC24 | 92.7° | 83.3° |
C29 | N5 | C28 | H28A | 96.8° | 120.7° |
C29 | N5 | C28 | H28B | 140.8° | 118.2° |
N5 | C29 | H29B | H29A | 122.3° | 122.9° |
C7 | C6 | C11 | HC6 | 180.0° | 180.0° |
C6 | C7 | C8 | HC7 | 180.0° | 179.8° |
C6 | C7 | C8 | C9 | 1.3° | 0.3° |
C7 | C6 | C11 | C10 | 1.9° | 0.5° |
C7 | C6 | C11 | C12 | 173.9° | 180.0° |
C6 | C7 | C8 | CL31 | 177.8° | 179.8° |
C11 | C6 | C7 | C8 | 0.5° | 0.0° |
C6 | C11 | C10 | C9 | 1.5° | 0.7° |
C6 | C11 | C10 | C12 | 175.8° | 179.6° |
C6 | C11 | C12 | C13 | 55.0° | 55.8° |
C6 | C11 | C12 | C21 | 128.4° | 124.3° |
C11 | C6 | C7 | HC7 | 179.5° | 179.8° |
C6 | C11 | C10 | HC10 | 178.4° | 179.7° |
C7 | C8 | C9 | CL31 | 179.0° | 179.9° |
C7 | C8 | C9 | C10 | 1.6° | 0.0° |
C7 | C8 | C9 | HC9 | 178.4° | 180.0° |
C8 | C7 | C6 | HC6 | 179.5° | 180.0° |
C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.2° | 0.4° |
C9 | C8 | C7 | HC7 | 178.7° | 179.9° |
C8 | C9 | C10 | HC10 | 179.8° | 180.0° |
C9 | C10 | C11 | HC10 | 180.0° | 179.6° |
C9 | C10 | C11 | C12 | 174.2° | 179.8° |
C10 | C9 | C8 | CL31 | 177.4° | 180.0° |
C10 | C11 | C12 | C13 | 120.6° | 123.7° |
C10 | C11 | C12 | C21 | 56.0° | 56.2° |
C11 | C10 | C9 | HC9 | 179.8° | 179.5° |
C10 | C11 | C6 | HC6 | 178.1° | 179.5° |
C11 | C12 | C13 | C21 | 176.8° | 179.9° |
C11 | C12 | C13 | C14 | 175.0° | 179.9° |
C11 | C12 | C21 | N5 | 13.4° | 0.1° |
C12 | C11 | C6 | HC6 | 6.1° | 0.0° |
C12 | C11 | C10 | HC10 | 5.8° | 0.2° |
C11 | C12 | C13 | HC13 | 5.0° | 0.0° |
C12 | C13 | C14 | HC13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.2° | 0.0° |
C13 | C12 | C21 | N5 | 170.0° | 180.0° |
C12 | C13 | C14 | HC14 | 179.9° | 180.0° |
C21 | C12 | C13 | C14 | 1.8° | 0.0° |
C12 | C21 | N1 | C15 | 2.6° | 0.0° |
C12 | C21 | N5 | C28 | 26.9° | 121.1° |
C21 | C12 | C13 | HC13 | 178.2° | 180.0° |
C13 | C14 | C15 | HC14 | 180.0° | 179.9° |
C13 | C14 | C15 | N1 | 1.0° | 0.0° |
C13 | C14 | C15 | HC15 | 179.0° | 179.9° |
C14 | C15 | N1 | HC15 | 180.0° | 180.0° |
C15 | C14 | C13 | HC13 | 179.8° | 180.0° |
C15 | N1 | C21 | N5 | 171.1° | 180.0° |
N1 | C15 | C14 | HC14 | 179.1° | 180.0° |
C17 | C16 | C22 | F32 | 179.0° | 179.7° |
C16 | C17 | C18 | HC17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.5° | 0.0° |
C17 | C16 | C22 | C20 | 0.2° | 0.1° |
C17 | C16 | C22 | C23 | 177.9° | 180.0° |
C16 | C17 | C18 | HC18 | 179.5° | 180.0° |
C22 | C16 | C17 | C18 | 0.8° | 0.0° |
C16 | C22 | C20 | C19 | 0.6° | 0.1° |
C16 | C22 | C20 | C23 | 177.7° | 179.9° |
C16 | C22 | C23 | C24 | 61.1° | 58.4° |
C16 | C22 | C23 | C28 | 56.7° | 58.0° |
C22 | C16 | C17 | HC17 | 179.2° | 180.0° |
C16 | C22 | C20 | HC20 | 179.3° | 180.0° |
C17 | C18 | C19 | HC18 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.4° | 0.1° |
C18 | C17 | C16 | F32 | 178.2° | 179.7° |
C17 | C18 | C19 | F33 | 178.3° | 180.0° |
C18 | C19 | C20 | F33 | 178.7° | 180.0° |
C18 | C19 | C20 | C22 | 1.0° | 0.1° |
C19 | C18 | C17 | HC17 | 179.5° | 180.0° |
C18 | C19 | C20 | HC20 | 179.0° | 180.0° |
C19 | C20 | C22 | HC20 | 180.0° | 179.9° |
C19 | C20 | C22 | C23 | 177.1° | 180.0° |
C20 | C19 | C18 | HC18 | 179.6° | 180.0° |
C20 | C22 | C23 | C24 | 116.5° | 121.5° |
C20 | C22 | C23 | C28 | 125.7° | 122.1° |
C20 | C22 | C16 | F32 | 178.8° | 179.7° |
C22 | C20 | C19 | F33 | 177.7° | 179.9° |
C21 | N5 | C28 | C23 | 148.9° | 123.7° |
C21 | N5 | C29 | C24 | 172.4° | 145.6° |
C21 | N5 | C28 | H28A | 92.3° | 116.9° |
C21 | N5 | C28 | H28B | 30.0° | 4.2° |
C21 | N5 | C29 | H29B | 68.4° | 27.1° |
C21 | N5 | C29 | H29A | 53.2° | 95.4° |
C22 | C23 | C24 | C28 | 124.4° | 120.8° |
C22 | C23 | C24 | C25 | 78.0° | 87.4° |
C22 | C23 | C24 | C29 | 160.6° | 154.6° |
C22 | C23 | C28 | N5 | 158.4° | 141.5° |
C23 | C22 | C16 | F32 | 1.1° | 0.2° |
C22 | C23 | N2 | HN2 | 87.3° | 107.6° |
C23 | C22 | C20 | HC20 | 2.9° | 0.1° |
C22 | C23 | C24 | HC24 | 44.8° | 36.0° |
C22 | C23 | C28 | H28A | 39.6° | 22.1° |
C22 | C23 | C28 | H28B | 82.8° | 98.8° |
C23 | C24 | C25 | C29 | 116.7° | 113.3° |
C23 | C24 | C25 | HC24 | 122.5° | 123.4° |
C23 | C24 | C29 | HC24 | 115.6° | 118.1° |
C23 | C24 | C25 | N3 | 31.6° | 14.6° |
C23 | C24 | C25 | O30 | 149.2° | 164.5° |
C24 | C23 | C28 | N5 | 35.2° | 20.7° |
C24 | C23 | N2 | HN2 | 149.4° | 128.6° |
C24 | C23 | C28 | H28A | 83.6° | 98.8° |
C24 | C23 | C28 | H28B | 154.0° | 140.3° |
C23 | C24 | C29 | H29B | 142.2° | 83.6° |
C23 | C24 | C29 | H29A | 96.3° | 154.3° |
C28 | C23 | C24 | C25 | 157.5° | 151.8° |
C28 | C23 | C24 | C29 | 36.2° | 33.8° |
C23 | C28 | N5 | H28A | 118.8° | 119.4° |
C23 | C28 | N5 | H28B | 118.8° | 119.5° |
C28 | C23 | N2 | HN2 | 38.7° | 15.7° |
C28 | C23 | C24 | HC24 | 79.6° | 84.8° |
C23 | C28 | H28A | H28B | 123.4° | 120.9° |
C25 | C24 | C29 | HC24 | 121.0° | 122.8° |
C24 | C25 | N3 | O30 | 179.2° | 179.1° |
C25 | C24 | C29 | H29B | 94.4° | 35.5° |
C25 | C24 | C29 | H29A | 27.1° | 86.6° |
C29 | C24 | C25 | N3 | 85.1° | 98.7° |
C29 | C24 | C25 | O30 | 94.1° | 82.1° |
C24 | C29 | N5 | C28 | 0.7° | 22.9° |
C24 | C29 | H29B | H29A | 122.2° | 122.1° |
C25 | N3 | C26 | N4 | 166.3° | 165.6° |
N3 | C25 | C24 | HC24 | 154.1° | 138.0° |
C25 | N3 | C27 | H27A | 0.9° | 96.2° |
C25 | N3 | C27 | H27B | 119.1° | 23.8° |
C25 | N3 | C27 | H27C | 120.9° | 143.8° |
O30 | C25 | C24 | HC24 | 26.7° | 41.1° |
N4 | C26 | N2 | HN2 | 4.0° | 42.0° |
N5 | C28 | H28A | H28B | 123.3° | 121.2° |
C28 | N5 | C29 | H29B | 120.0° | 95.7° |
C28 | N5 | C29 | H29A | 118.5° | 141.8° |
CL31 | C8 | C7 | HC7 | 2.3° | 0.0° |
CL31 | C8 | C9 | HC9 | 2.6° | 0.1° |
F32 | C16 | C17 | HC17 | 1.8° | 0.3° |
F33 | C19 | C18 | HC18 | 1.7° | 0.0° |
F33 | C19 | C20 | HC20 | 2.3° | 0.1° |
HC7 | C7 | C6 | HC6 | 0.5° | 0.2° |
HC9 | C9 | C10 | HC10 | 0.2° | 0.0° |
HC13 | C13 | C14 | HC14 | 0.1° | 0.1° |
HC14 | C14 | C15 | HC15 | 1.0° | 0.0° |
HC17 | C17 | C18 | HC18 | 0.5° | 0.0° |
HC24 | C24 | C29 | H29B | 26.6° | 158.2° |
HC24 | C24 | C29 | H29A | 148.1° | 36.2° |
H27A | C27 | H27B | H27C | 120.0° | 120.1° |