6S5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.51Å | |
C16 | N2 | sing | 1.47Å | 1.47Å | |
C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C6 | sing | 1.53Å | 1.54Å | |
C14 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C12 | N2 | sing | 1.47Å | 1.48Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.51Å | 1.53Å | |
C8 | N1 | sing | 1.47Å | 1.47Å | |
C6 | C10 | sing | 1.53Å | 1.53Å | |
C11 | N1 | sing | 1.35Å | 1.35Å | |
C11 | O2 | doub | 1.21Å | 1.22Å | |
N1 | C9 | sing | 1.47Å | 1.47Å | |
C10 | C9 | sing | 1.53Å | 1.53Å | |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
N2 | H7 | sing | 1.01Å | 1.00Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
C20 | H21 | sing | 1.08Å | 1.08Å | |
C6 | C22 | sing | 1.51Å | 53.99Å | |
C22 | N3 | sing | 1.35Å | 0.00Å | |
N3 | C5 | sing | 1.47Å | 0.00Å | |
C5 | C4 | sing | 1.51Å | 0.00Å | |
C22 | O1 | doub | 1.21Å | 0.00Å | |
C4 | C3 | doub | 1.34Å | 0.00Å | Aromatic |
C3 | C2 | sing | 1.41Å | 0.00Å | Aromatic |
C2 | C1 | doub | 1.34Å | 0.00Å | Aromatic |
C4 | O3 | sing | 1.34Å | 0.00Å | Aromatic |
C1 | O3 | sing | 1.34Å | 0.00Å | Aromatic |
N3 | H2 | sing | 0.97Å | 0.00Å | |
C5 | H8 | sing | 1.09Å | 0.00Å | |
C5 | H22 | sing | 1.09Å | 0.00Å | |
C3 | H23 | sing | 1.08Å | 0.00Å | |
C2 | H24 | sing | 1.08Å | 0.00Å | |
C1 | H25 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C15 | 120.8° | 120.4° |
C17 | C18 | C19 | 120.1° | 119.8° |
C18 | C17 | H18 | 119.6° | 119.8° |
C17 | C18 | H19 | 120.0° | 120.1° |
C17 | C15 | C16 | 120.5° | 118.5° |
C17 | C15 | C14 | 119.0° | 119.7° |
C15 | C17 | H18 | 119.6° | 119.8° |
C18 | C19 | C20 | 120.1° | 119.9° |
C19 | C18 | H19 | 120.0° | 120.1° |
C18 | C19 | H20 | 120.0° | 120.1° |
C15 | C16 | N2 | 115.1° | 110.5° |
C16 | C15 | C14 | 120.5° | 121.9° |
C15 | C16 | H16 | 108.0° | 109.3° |
C15 | C16 | H17 | 108.0° | 109.3° |
C16 | N2 | C12 | 112.5° | 110.3° |
C16 | N2 | H7 | 108.7° | 111.0° |
N2 | C16 | H16 | 108.1° | 109.4° |
N2 | C16 | H17 | 108.1° | 109.3° |
C15 | C14 | C20 | 119.2° | 119.9° |
C15 | C14 | C13 | 120.8° | 121.6° |
C19 | C20 | C14 | 120.9° | 120.3° |
C20 | C19 | H20 | 120.0° | 120.0° |
C19 | C20 | H21 | 119.6° | 119.9° |
C8 | C7 | C6 | 110.4° | 109.3° |
C7 | C8 | N1 | 110.7° | 108.7° |
C8 | C7 | H3 | 109.2° | 109.5° |
C8 | C7 | H4 | 109.2° | 109.5° |
C7 | C8 | H5 | 109.2° | 109.6° |
C7 | C8 | H6 | 109.2° | 109.5° |
C7 | C6 | C10 | 110.0° | 109.5° |
C7 | C6 | H1 | 93.0° | 109.4° |
C6 | C7 | H3 | 109.3° | 109.5° |
C6 | C7 | H4 | 109.3° | 109.5° |
C7 | C6 | C22 | 37.2° | 109.4° |
C20 | C14 | C13 | 120.0° | 118.5° |
C14 | C20 | H21 | 119.6° | 119.8° |
C14 | C13 | C12 | 113.0° | 110.0° |
C14 | C13 | H14 | 108.6° | 109.4° |
C14 | C13 | H15 | 108.6° | 109.3° |
N2 | C12 | C13 | 112.1° | 108.5° |
N2 | C12 | C11 | 105.2° | 109.6° |
C12 | N2 | H7 | 108.7° | 111.0° |
N2 | C12 | H13 | 110.7° | 109.6° |
C13 | C12 | C11 | 108.7° | 109.6° |
C13 | C12 | H13 | 110.0° | 109.6° |
C12 | C13 | H14 | 108.6° | 109.4° |
C12 | C13 | H15 | 108.6° | 109.4° |
C12 | C11 | N1 | 119.1° | 120.0° |
C12 | C11 | O2 | 118.8° | 120.0° |
C11 | C12 | H13 | 110.0° | 109.8° |
C8 | N1 | C11 | 127.9° | 120.6° |
C8 | N1 | C9 | 110.0° | 118.8° |
N1 | C8 | H5 | 109.2° | 109.6° |
N1 | C8 | H6 | 109.1° | 109.6° |
C6 | C10 | C9 | 110.5° | 109.3° |
C10 | C6 | H1 | 93.0° | 109.5° |
C6 | C10 | H11 | 109.2° | 109.5° |
C6 | C10 | H12 | 109.2° | 109.5° |
C10 | C6 | C22 | 73.2° | 109.5° |
N1 | C11 | O2 | 122.0° | 120.0° |
C11 | N1 | C9 | 122.0° | 120.6° |
N1 | C9 | C10 | 111.0° | 108.8° |
N1 | C9 | H9 | 109.1° | 109.6° |
N1 | C9 | H10 | 109.1° | 109.6° |
C10 | C9 | H9 | 109.1° | 109.6° |
C10 | C9 | H10 | 109.1° | 109.7° |
C9 | C10 | H11 | 109.2° | 109.5° |
C9 | C10 | H12 | 109.2° | 109.5° |
H1 | C6 | C22 | 90.1° | 109.5° |
H3 | C7 | H4 | 109.4° | 109.5° |
H5 | C8 | H6 | 109.5° | 109.7° |
H9 | C9 | H10 | 109.5° | 109.6° |
H11 | C10 | H12 | 109.5° | 109.5° |
H14 | C13 | H15 | 109.5° | 109.4° |
H16 | C16 | H17 | 109.5° | 109.1° |
C6 | C22 | N3 | 90.0° | 120.0° |
C6 | C22 | O1 | 90.0° | 120.0° |
C22 | N3 | C5 | 90.0° | 120.0° |
N3 | C22 | O1 | 90.0° | 120.0° |
C22 | N3 | H2 | 90.0° | 120.1° |
N3 | C5 | C4 | 90.0° | 109.5° |
C5 | N3 | H2 | 90.0° | 120.0° |
N3 | C5 | H8 | 90.0° | 109.5° |
N3 | C5 | H22 | 90.0° | 109.4° |
C5 | C4 | C3 | 90.0° | 125.8° |
C5 | C4 | O3 | 90.0° | 125.8° |
C4 | C5 | H8 | 90.0° | 109.5° |
C4 | C5 | H22 | 90.0° | 109.5° |
C4 | C3 | C2 | 90.0° | 106.8° |
C3 | C4 | O3 | 90.0° | 108.4° |
C4 | C3 | H23 | 90.0° | 126.6° |
C3 | C2 | C1 | 90.0° | 106.9° |
C2 | C3 | H23 | 90.0° | 126.6° |
C3 | C2 | H24 | 90.0° | 126.6° |
C2 | C1 | O3 | 90.0° | 108.4° |
C1 | C2 | H24 | 90.0° | 126.6° |
C2 | C1 | H25 | 90.0° | 125.8° |
C4 | O3 | C1 | 90.0° | 109.5° |
O3 | C1 | H25 | 90.0° | 125.8° |
H8 | C5 | H22 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C15 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | H19 | 180.0° | 180.0° |
C18 | C17 | C15 | C16 | 177.9° | 179.7° |
C18 | C17 | C15 | C14 | 0.0° | 0.1° |
C17 | C18 | C19 | C20 | 0.3° | 0.1° |
C17 | C18 | C19 | H20 | 179.7° | 179.9° |
C15 | C17 | C18 | C19 | 1.1° | 0.0° |
C17 | C15 | C16 | C14 | 177.9° | 179.9° |
C17 | C15 | C16 | N2 | 163.5° | 162.5° |
C17 | C15 | C14 | C20 | 1.9° | 0.2° |
C17 | C15 | C14 | C13 | 175.5° | 179.6° |
C17 | C15 | C16 | H16 | 42.7° | 77.1° |
C17 | C15 | C16 | H17 | 75.7° | 42.2° |
C15 | C17 | C18 | H19 | 178.9° | 180.0° |
C18 | C19 | C20 | H20 | 180.0° | 180.0° |
C18 | C19 | C20 | C14 | 1.6° | 0.1° |
C19 | C18 | C17 | H18 | 178.9° | 180.0° |
C18 | C19 | C20 | H21 | 178.4° | 179.9° |
C15 | C16 | N2 | H16 | 120.8° | 120.3° |
C15 | C16 | N2 | H17 | 120.8° | 120.3° |
C16 | C15 | C14 | C20 | 176.0° | 179.7° |
C16 | C15 | C14 | C13 | 6.6° | 0.5° |
C15 | C16 | N2 | C12 | 44.6° | 52.6° |
C15 | C16 | N2 | H7 | 75.8° | 70.8° |
C15 | C16 | H16 | H17 | 117.4° | 119.4° |
C16 | C15 | C17 | H18 | 2.1° | 0.3° |
N2 | C16 | C15 | C14 | 18.6° | 17.6° |
C16 | N2 | C12 | H7 | 120.5° | 123.4° |
C16 | N2 | C12 | C13 | 58.7° | 71.3° |
C16 | N2 | C12 | C11 | 176.8° | 169.0° |
C16 | N2 | C12 | H13 | 64.5° | 48.4° |
N2 | C16 | H16 | H17 | 117.5° | 119.5° |
C15 | C14 | C20 | C19 | 2.8° | 0.1° |
C15 | C14 | C20 | C13 | 177.5° | 179.8° |
C15 | C14 | C13 | C12 | 19.7° | 16.9° |
C15 | C14 | C13 | H14 | 140.2° | 103.3° |
C15 | C14 | C13 | H15 | 100.8° | 137.0° |
C14 | C15 | C16 | H16 | 139.5° | 102.8° |
C14 | C15 | C16 | H17 | 102.2° | 137.9° |
C14 | C15 | C17 | H18 | 180.0° | 179.8° |
C15 | C14 | C20 | H21 | 177.3° | 179.9° |
C19 | C20 | C14 | H21 | 180.0° | 180.0° |
C19 | C20 | C14 | C13 | 174.7° | 179.7° |
C20 | C19 | C18 | H19 | 179.7° | 179.9° |
C8 | C7 | C6 | H3 | 120.1° | 120.0° |
C8 | C7 | C6 | H4 | 120.1° | 120.0° |
C7 | C8 | N1 | H5 | 120.2° | 119.8° |
C7 | C8 | N1 | H6 | 120.2° | 119.7° |
C8 | C7 | C6 | C10 | 53.6° | 61.4° |
C7 | C8 | N1 | C11 | 120.5° | 126.4° |
C7 | C8 | N1 | C9 | 61.6° | 53.6° |
C8 | C7 | C6 | H1 | 40.8° | 58.7° |
C8 | C7 | H3 | H4 | 119.6° | 120.1° |
C7 | C8 | H5 | H6 | 119.5° | 120.3° |
C8 | C7 | C6 | C22 | 45.3° | 178.6° |
C6 | C7 | C8 | N1 | 58.1° | 54.6° |
C7 | C6 | C10 | H1 | 94.4° | 120.0° |
C7 | C6 | C10 | C22 | 5.2° | 120.0° |
C7 | C6 | C10 | C9 | 53.0° | 61.3° |
C7 | C6 | H1 | C22 | 37.1° | 119.9° |
C6 | C7 | H3 | H4 | 119.6° | 120.1° |
C6 | C7 | C8 | H5 | 62.1° | 65.2° |
C6 | C7 | C8 | H6 | 178.3° | 174.4° |
C7 | C6 | C10 | H11 | 67.2° | 178.7° |
C7 | C6 | C10 | H12 | 173.2° | 58.6° |
C7 | C6 | C22 | N3 | 90.0° | 59.9° |
C7 | C6 | C22 | O1 | 90.0° | 120.1° |
C20 | C14 | C13 | C12 | 162.8° | 163.3° |
C20 | C14 | C13 | H14 | 42.3° | 76.6° |
C20 | C14 | C13 | H15 | 76.6° | 43.2° |
C14 | C20 | C19 | H20 | 178.3° | 179.9° |
C14 | C13 | C12 | N2 | 45.2° | 50.4° |
C14 | C13 | C12 | H14 | 120.5° | 120.2° |
C14 | C13 | C12 | H15 | 120.5° | 120.0° |
C14 | C13 | C12 | C11 | 161.2° | 170.1° |
C14 | C13 | C12 | H13 | 78.4° | 69.3° |
C14 | C13 | H14 | H15 | 118.4° | 119.7° |
C13 | C14 | C20 | H21 | 5.3° | 0.3° |
N2 | C12 | C13 | C11 | 115.9° | 119.7° |
N2 | C12 | C13 | H13 | 123.6° | 119.7° |
N2 | C12 | C11 | H13 | 119.3° | 120.5° |
N2 | C12 | C11 | N1 | 168.8° | 160.0° |
N2 | C12 | C11 | O2 | 15.6° | 20.0° |
N2 | C12 | C13 | H14 | 165.7° | 69.8° |
N2 | C12 | C13 | H15 | 75.3° | 170.4° |
C12 | N2 | C16 | H16 | 165.4° | 67.8° |
C12 | N2 | C16 | H17 | 76.2° | 172.9° |
C13 | C12 | C11 | H13 | 120.4° | 120.5° |
C13 | C12 | C11 | N1 | 70.9° | 81.0° |
C13 | C12 | C11 | O2 | 104.7° | 99.0° |
C13 | C12 | N2 | H7 | 61.7° | 52.2° |
C12 | C13 | H14 | H15 | 118.4° | 119.8° |
C12 | C11 | N1 | C8 | 7.0° | 0.0° |
C12 | C11 | N1 | O2 | 175.4° | 180.0° |
C12 | C11 | N1 | C9 | 170.6° | 180.0° |
C11 | C12 | N2 | H7 | 56.3° | 67.5° |
C11 | C12 | C13 | H14 | 78.3° | 49.9° |
C11 | C12 | C13 | H15 | 40.7° | 69.9° |
C8 | N1 | C11 | C9 | 177.6° | 180.0° |
C8 | N1 | C11 | O2 | 177.5° | 180.0° |
C8 | N1 | C9 | C10 | 61.1° | 53.6° |
N1 | C8 | C7 | H3 | 62.1° | 65.3° |
N1 | C8 | C7 | H4 | 178.2° | 174.6° |
N1 | C8 | H5 | H6 | 119.4° | 120.4° |
C8 | N1 | C9 | H9 | 59.1° | 173.4° |
C8 | N1 | C9 | H10 | 178.7° | 66.3° |
C6 | C10 | C9 | N1 | 57.1° | 54.6° |
C6 | C10 | C9 | H11 | 120.2° | 120.0° |
C6 | C10 | C9 | H12 | 120.1° | 119.9° |
C10 | C6 | H1 | C22 | 73.2° | 120.0° |
C10 | C6 | C7 | H3 | 66.6° | 58.6° |
C10 | C6 | C7 | H4 | 173.7° | 178.7° |
C6 | C10 | C9 | H9 | 63.1° | 174.4° |
C6 | C10 | C9 | H10 | 177.3° | 65.2° |
C6 | C10 | H11 | H12 | 119.5° | 120.1° |
C10 | C6 | C22 | N3 | 90.0° | 180.0° |
C10 | C6 | C22 | O1 | 90.0° | 0.0° |
C11 | N1 | C9 | C10 | 120.9° | 126.4° |
C11 | N1 | C8 | H5 | 119.3° | 113.8° |
C11 | N1 | C8 | H6 | 0.3° | 6.7° |
C11 | N1 | C9 | H9 | 118.9° | 6.6° |
C11 | N1 | C9 | H10 | 0.7° | 113.7° |
N1 | C11 | C12 | H13 | 49.5° | 39.5° |
O2 | C11 | N1 | C9 | 4.8° | 0.0° |
O2 | C11 | C12 | H13 | 134.9° | 140.5° |
N1 | C9 | C10 | H9 | 120.2° | 119.8° |
N1 | C9 | C10 | H10 | 120.2° | 119.8° |
C9 | N1 | C8 | H5 | 58.6° | 66.1° |
C9 | N1 | C8 | H6 | 178.2° | 173.4° |
N1 | C9 | H9 | H10 | 119.3° | 120.3° |
N1 | C9 | C10 | H11 | 63.1° | 174.6° |
N1 | C9 | C10 | H12 | 177.2° | 65.3° |
C9 | C10 | C6 | H1 | 41.4° | 58.7° |
C10 | C9 | H9 | H10 | 119.3° | 120.4° |
C9 | C10 | H11 | H12 | 119.5° | 120.1° |
C9 | C10 | C6 | C22 | 47.8° | 178.7° |
H1 | C6 | C7 | H3 | 160.9° | 178.6° |
H1 | C6 | C7 | H4 | 79.3° | 61.3° |
H1 | C6 | C10 | H11 | 161.5° | 61.3° |
H1 | C6 | C10 | H12 | 78.8° | 178.6° |
H1 | C6 | C22 | N3 | 90.0° | 60.0° |
H1 | C6 | C22 | O1 | 90.0° | 120.0° |
H3 | C7 | C8 | H5 | 177.7° | 174.9° |
H3 | C7 | C8 | H6 | 58.1° | 54.4° |
H3 | C7 | C6 | C22 | 74.8° | 61.4° |
H4 | C7 | C8 | H5 | 58.0° | 54.8° |
H4 | C7 | C8 | H6 | 61.6° | 65.6° |
H4 | C7 | C6 | C22 | 165.4° | 58.6° |
H7 | N2 | C12 | H13 | 175.1° | 171.9° |
H7 | N2 | C16 | H16 | 45.0° | 168.8° |
H7 | N2 | C16 | H17 | 163.4° | 49.4° |
H9 | C9 | C10 | H11 | 176.7° | 65.6° |
H9 | C9 | C10 | H12 | 57.0° | 54.5° |
H10 | C9 | C10 | H11 | 57.1° | 54.8° |
H10 | C9 | C10 | H12 | 62.6° | 174.9° |
H11 | C10 | C6 | C22 | 72.4° | 58.7° |
H12 | C10 | C6 | C22 | 168.0° | 61.4° |
H13 | C12 | C13 | H14 | 42.1° | 170.5° |
H13 | C12 | C13 | H15 | 161.1° | 50.7° |
H18 | C17 | C18 | H19 | 1.1° | 0.1° |
H19 | C18 | C19 | H20 | 0.3° | 0.1° |
H20 | C19 | C20 | H21 | 1.6° | 0.1° |
C6 | C22 | N3 | O1 | 90.0° | 180.0° |
C6 | C22 | N3 | C5 | 90.0° | 180.0° |
C6 | C22 | N3 | H2 | 90.0° | 0.1° |
C22 | N3 | C5 | H2 | 90.0° | 180.0° |
C22 | N3 | C5 | C4 | 90.0° | 180.0° |
C22 | N3 | C5 | H8 | 90.0° | 60.0° |
C22 | N3 | C5 | H22 | 90.0° | 60.0° |
N3 | C5 | C4 | H8 | 90.0° | 120.0° |
N3 | C5 | C4 | H22 | 90.0° | 120.0° |
C5 | N3 | C22 | O1 | 90.0° | 0.0° |
N3 | C5 | C4 | C3 | 90.0° | 90.0° |
N3 | C5 | C4 | O3 | 90.0° | 90.3° |
N3 | C5 | H8 | H22 | 90.0° | 120.0° |
C5 | C4 | C3 | O3 | 90.0° | 179.8° |
C5 | C4 | C3 | C2 | 90.0° | 180.0° |
C5 | C4 | O3 | C1 | 90.0° | 179.8° |
C4 | C5 | N3 | H2 | 90.0° | 0.1° |
C4 | C5 | H8 | H22 | 90.0° | 120.0° |
C5 | C4 | C3 | H23 | 90.0° | 0.0° |
O1 | C22 | N3 | H2 | 90.0° | 180.0° |
C4 | C3 | C2 | H23 | 90.0° | 180.0° |
C4 | C3 | C2 | C1 | 90.0° | 0.0° |
C3 | C4 | O3 | C1 | 90.0° | 0.4° |
C3 | C4 | C5 | H8 | 90.0° | 30.0° |
C3 | C4 | C5 | H22 | 90.0° | 150.0° |
C4 | C3 | C2 | H24 | 90.0° | 180.0° |
C3 | C2 | C1 | H24 | 90.0° | 180.0° |
C2 | C3 | C4 | O3 | 90.0° | 0.2° |
C3 | C2 | C1 | O3 | 90.0° | 0.3° |
C3 | C2 | C1 | H25 | 90.0° | 180.0° |
C2 | C1 | O3 | C4 | 90.0° | 0.4° |
C2 | C1 | O3 | H25 | 90.0° | 179.8° |
C1 | C2 | C3 | H23 | 90.0° | 180.0° |
O3 | C4 | C5 | H8 | 90.0° | 149.7° |
O3 | C4 | C5 | H22 | 90.0° | 29.7° |
O3 | C4 | C3 | H23 | 90.0° | 179.8° |
C4 | O3 | C1 | H25 | 90.0° | 179.8° |
O3 | C1 | C2 | H24 | 90.0° | 179.8° |
H2 | N3 | C5 | H8 | 90.0° | 119.9° |
H2 | N3 | C5 | H22 | 90.0° | 120.1° |
H23 | C3 | C2 | H24 | 90.0° | 0.0° |
H24 | C2 | C1 | H25 | 90.0° | 0.0° |