5S6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C7 | sing | 1.51Å | 1.47Å | |
C7 | O6 | sing | 1.34Å | 1.36Å | Aromatic |
C7 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
O6 | N2 | sing | 1.21Å | 1.39Å | Aromatic |
O29 | C27 | sing | 1.43Å | 1.41Å | |
C4 | C1 | sing | 1.42Å | 1.42Å | Aromatic |
N2 | C1 | doub | 1.31Å | 1.34Å | Aromatic |
C27 | C9 | sing | 1.47Å | 1.45Å | |
C1 | C3 | sing | 1.48Å | 1.43Å | |
C24 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
C24 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
C9 | C8 | trip | 1.17Å | 1.20Å | |
C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C19 | sing | 1.43Å | 1.41Å | |
C3 | N5 | sing | 1.35Å | 1.37Å | |
C3 | O17 | doub | 1.22Å | 1.22Å | |
C19 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
N5 | C16 | sing | 1.46Å | 1.45Å | |
C18 | C16 | sing | 1.51Å | 1.50Å | |
C18 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C28 | sing | 1.53Å | 1.52Å | |
C23 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C28 | N22 | sing | 1.47Å | 1.48Å | |
C30 | C15 | sing | 1.51Å | 1.49Å | |
C26 | N22 | sing | 1.47Å | 1.48Å | |
C26 | C12 | sing | 1.51Å | 1.49Å | |
C15 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | O25 | sing | 1.36Å | 1.39Å | |
C14 | C32 | sing | 1.51Å | 1.49Å | |
C33 | O25 | sing | 1.43Å | 1.42Å | |
C23 | H1 | sing | 1.08Å | 1.08Å | |
C24 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C32 | H8 | sing | 1.09Å | 1.10Å | |
C32 | H9 | sing | 1.09Å | 1.10Å | |
C32 | H10 | sing | 1.09Å | 1.10Å | |
C30 | H11 | sing | 1.09Å | 1.10Å | |
C30 | H12 | sing | 1.09Å | 1.10Å | |
C30 | H13 | sing | 1.09Å | 1.10Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.09Å | 1.10Å | |
C31 | H16 | sing | 1.09Å | 1.10Å | |
C33 | H17 | sing | 1.09Å | 1.10Å | |
C33 | H18 | sing | 1.09Å | 1.10Å | |
C33 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.09Å | 1.10Å | |
C28 | H25 | sing | 1.09Å | 1.10Å | |
C16 | H26 | sing | 1.09Å | 1.10Å | |
N5 | H27 | sing | 0.97Å | 1.00Å | |
N22 | H28 | sing | 1.01Å | 1.00Å | |
O29 | H30 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C7 | O6 | 117.2° | 126.7° |
C31 | C7 | C4 | 134.0° | 126.7° |
C7 | C31 | H14 | 109.5° | 109.5° |
C7 | C31 | H15 | 109.5° | 109.5° |
C7 | C31 | H16 | 109.5° | 109.5° |
O6 | C7 | C4 | 108.8° | 106.6° |
C7 | O6 | N2 | 109.9° | 111.9° |
C7 | C4 | C1 | 104.5° | 103.9° |
C7 | C4 | H7 | 127.8° | 128.0° |
O6 | N2 | C1 | 105.5° | 111.4° |
O29 | C27 | C9 | 106.8° | 109.5° |
O29 | C27 | H20 | 110.1° | 109.5° |
O29 | C27 | H21 | 110.1° | 109.5° |
C27 | O29 | H30 | 109.5° | 114.0° |
C4 | C1 | N2 | 111.4° | 106.1° |
C4 | C1 | C3 | 128.0° | 126.9° |
C1 | C4 | H7 | 127.8° | 128.1° |
N2 | C1 | C3 | 120.6° | 127.0° |
C27 | C9 | C8 | 177.4° | 180.0° |
C9 | C27 | H20 | 110.1° | 109.5° |
C9 | C27 | H21 | 110.2° | 109.5° |
C1 | C3 | N5 | 111.5° | 120.0° |
C1 | C3 | O17 | 122.0° | 120.1° |
C20 | C24 | C19 | 118.9° | 119.8° |
C24 | C20 | C18 | 121.1° | 120.1° |
C20 | C24 | H2 | 120.6° | 120.1° |
C24 | C20 | H4 | 119.5° | 119.9° |
C24 | C19 | C8 | 116.9° | 120.1° |
C24 | C19 | C23 | 121.4° | 119.7° |
C19 | C24 | H2 | 120.5° | 120.0° |
C9 | C8 | C19 | 176.4° | 180.0° |
C20 | C18 | C16 | 119.4° | 119.8° |
C20 | C18 | C21 | 119.3° | 120.3° |
C18 | C20 | H4 | 119.5° | 120.0° |
C8 | C19 | C23 | 121.7° | 120.2° |
N5 | C3 | O17 | 126.5° | 119.9° |
C3 | N5 | C16 | 122.8° | 120.0° |
C3 | N5 | H27 | 118.6° | 120.0° |
C19 | C23 | C21 | 119.0° | 119.9° |
C19 | C23 | H1 | 120.5° | 120.1° |
N5 | C16 | C18 | 113.3° | 109.5° |
N5 | C16 | C28 | 110.1° | 109.5° |
N5 | C16 | H26 | 106.5° | 109.5° |
C16 | N5 | H27 | 118.6° | 120.0° |
C16 | C18 | C21 | 121.3° | 119.9° |
C18 | C16 | C28 | 114.5° | 109.5° |
C18 | C16 | H26 | 105.9° | 109.4° |
C18 | C21 | C23 | 120.4° | 120.1° |
C18 | C21 | H3 | 119.8° | 119.9° |
C16 | C28 | N22 | 105.2° | 109.5° |
C16 | C28 | H24 | 110.5° | 109.5° |
C16 | C28 | H25 | 110.5° | 109.5° |
C28 | C16 | H26 | 105.7° | 109.4° |
C21 | C23 | H1 | 120.5° | 120.1° |
C23 | C21 | H3 | 119.8° | 120.0° |
C28 | N22 | C26 | 113.2° | 111.0° |
N22 | C28 | H24 | 110.5° | 109.5° |
N22 | C28 | H25 | 110.5° | 109.5° |
C28 | N22 | H28 | 108.5° | 111.0° |
C30 | C15 | C12 | 123.8° | 120.0° |
C30 | C15 | C11 | 117.1° | 120.0° |
C15 | C30 | H11 | 109.5° | 109.4° |
C15 | C30 | H12 | 109.5° | 109.5° |
C15 | C30 | H13 | 109.5° | 109.5° |
N22 | C26 | C12 | 108.6° | 109.5° |
N22 | C26 | H22 | 109.7° | 109.5° |
N22 | C26 | H23 | 109.6° | 109.5° |
C26 | N22 | H28 | 108.6° | 111.0° |
C26 | C12 | C15 | 122.3° | 119.9° |
C26 | C12 | C13 | 117.3° | 120.0° |
C12 | C26 | H22 | 109.7° | 109.4° |
C12 | C26 | H23 | 109.7° | 109.5° |
C12 | C15 | C11 | 119.1° | 120.1° |
C15 | C12 | C13 | 120.4° | 120.1° |
C15 | C11 | C10 | 120.5° | 119.9° |
C15 | C11 | H6 | 119.8° | 120.0° |
C12 | C13 | C14 | 120.7° | 120.1° |
C12 | C13 | H5 | 119.7° | 119.9° |
C11 | C10 | C14 | 120.5° | 119.9° |
C11 | C10 | O25 | 118.0° | 120.0° |
C10 | C11 | H6 | 119.8° | 120.1° |
C13 | C14 | C10 | 118.8° | 119.9° |
C13 | C14 | C32 | 118.1° | 120.1° |
C14 | C13 | H5 | 119.7° | 120.0° |
C14 | C10 | O25 | 121.5° | 120.1° |
C10 | C14 | C32 | 123.1° | 120.0° |
C10 | O25 | C33 | 105.3° | 117.0° |
C14 | C32 | H8 | 109.5° | 109.5° |
C14 | C32 | H9 | 109.5° | 109.5° |
C14 | C32 | H10 | 109.5° | 109.5° |
O25 | C33 | H17 | 109.5° | 109.6° |
O25 | C33 | H18 | 109.5° | 109.5° |
O25 | C33 | H19 | 109.5° | 109.5° |
H8 | C32 | H9 | 109.5° | 109.5° |
H8 | C32 | H10 | 109.4° | 109.5° |
H9 | C32 | H10 | 109.5° | 109.5° |
H11 | C30 | H12 | 109.5° | 109.5° |
H11 | C30 | H13 | 109.5° | 109.5° |
H12 | C30 | H13 | 109.4° | 109.5° |
H14 | C31 | H15 | 109.4° | 109.5° |
H14 | C31 | H16 | 109.5° | 109.5° |
H15 | C31 | H16 | 109.5° | 109.4° |
H17 | C33 | H18 | 109.5° | 109.4° |
H17 | C33 | H19 | 109.4° | 109.5° |
H18 | C33 | H19 | 109.5° | 109.4° |
H20 | C27 | H21 | 109.5° | 109.5° |
H22 | C26 | H23 | 109.5° | 109.5° |
H24 | C28 | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C7 | O6 | C4 | 179.6° | 179.8° |
C31 | C7 | O6 | N2 | 179.2° | 180.0° |
C31 | C7 | C4 | C1 | 179.4° | 179.8° |
C31 | C7 | C4 | H7 | 0.6° | 0.1° |
C7 | C31 | H14 | H15 | 120.0° | 120.0° |
C7 | C31 | H14 | H16 | 120.0° | 120.0° |
C7 | C31 | H15 | H16 | 120.0° | 120.0° |
O6 | C7 | C4 | C1 | 0.1° | 0.0° |
C7 | O6 | N2 | C1 | 0.5° | 0.4° |
O6 | C7 | C4 | H7 | 179.9° | 179.7° |
O6 | C7 | C31 | H14 | 0.0° | 0.1° |
O6 | C7 | C31 | H15 | 120.0° | 120.1° |
O6 | C7 | C31 | H16 | 120.0° | 120.0° |
C4 | C7 | O6 | N2 | 0.4° | 0.2° |
C7 | C4 | C1 | H7 | 180.0° | 179.7° |
C7 | C4 | C1 | N2 | 0.2° | 0.2° |
C7 | C4 | C1 | C3 | 179.3° | 179.7° |
C4 | C7 | C31 | H14 | 179.5° | 179.7° |
C4 | C7 | C31 | H15 | 59.5° | 59.7° |
C4 | C7 | C31 | H16 | 60.5° | 60.3° |
O6 | N2 | C1 | C4 | 0.4° | 0.4° |
O6 | N2 | C1 | C3 | 179.6° | 179.6° |
O29 | C27 | C9 | H20 | 119.6° | 120.0° |
O29 | C27 | C9 | H21 | 119.6° | 120.0° |
O29 | C27 | C9 | C8 | 26.4° | 139.2° |
O29 | C27 | H20 | H21 | 121.2° | 120.0° |
C4 | C1 | N2 | C3 | 179.2° | 179.9° |
C4 | C1 | C3 | N5 | 144.9° | 180.0° |
C4 | C1 | C3 | O17 | 34.5° | 0.0° |
N2 | C1 | C3 | N5 | 34.2° | 0.1° |
N2 | C1 | C3 | O17 | 146.4° | 180.0° |
N2 | C1 | C4 | H7 | 179.8° | 180.0° |
C27 | C9 | C8 | C19 | 18.9° | 169.4° |
C9 | C27 | H20 | H21 | 121.3° | 120.0° |
C9 | C27 | O29 | H30 | 180.0° | 180.0° |
C1 | C3 | N5 | O17 | 179.4° | 180.0° |
C1 | C3 | N5 | C16 | 179.5° | 175.0° |
C3 | C1 | C4 | H7 | 0.7° | 0.0° |
C1 | C3 | N5 | H27 | 0.5° | 5.0° |
C20 | C24 | C19 | H2 | 180.0° | 179.2° |
C24 | C20 | C18 | H4 | 180.0° | 179.2° |
C20 | C24 | C19 | C8 | 179.2° | 179.5° |
C20 | C24 | C19 | C23 | 0.0° | 0.5° |
C24 | C20 | C18 | C16 | 178.4° | 180.0° |
C24 | C20 | C18 | C21 | 0.5° | 0.4° |
C24 | C19 | C8 | C9 | 32.3° | 29.8° |
C19 | C24 | C20 | C18 | 0.6° | 0.8° |
C24 | C19 | C8 | C23 | 179.2° | 180.0° |
C24 | C19 | C23 | C21 | 0.5° | 0.0° |
C24 | C19 | C23 | H1 | 179.5° | 179.7° |
C19 | C24 | C20 | H4 | 179.4° | 180.0° |
C9 | C8 | C19 | C23 | 146.9° | 150.2° |
C8 | C9 | C27 | H20 | 146.0° | 19.2° |
C8 | C9 | C27 | H21 | 93.2° | 100.8° |
C20 | C18 | C16 | N5 | 13.0° | 41.4° |
C20 | C18 | C16 | C21 | 178.9° | 179.6° |
C20 | C18 | C16 | C28 | 114.4° | 78.7° |
C20 | C18 | C21 | C23 | 0.1° | 0.1° |
C18 | C20 | C24 | H2 | 179.4° | 179.9° |
C20 | C18 | C21 | H3 | 179.9° | 180.0° |
C20 | C18 | C16 | H26 | 129.5° | 161.4° |
C8 | C19 | C23 | C21 | 178.6° | 180.0° |
C8 | C19 | C23 | H1 | 1.4° | 0.3° |
C8 | C19 | C24 | H2 | 0.8° | 0.3° |
C3 | N5 | C16 | H27 | 180.0° | 180.0° |
C3 | N5 | C16 | C18 | 91.7° | 85.2° |
C3 | N5 | C16 | C28 | 138.6° | 154.7° |
C3 | N5 | C16 | H26 | 24.4° | 34.7° |
O17 | C3 | N5 | C16 | 1.1° | 5.0° |
O17 | C3 | N5 | H27 | 179.0° | 175.0° |
C19 | C23 | C21 | C18 | 0.6° | 0.3° |
C19 | C23 | C21 | H1 | 180.0° | 179.7° |
C23 | C19 | C24 | H2 | 179.9° | 179.7° |
C19 | C23 | C21 | H3 | 179.4° | 179.8° |
N5 | C16 | C18 | C28 | 127.5° | 120.1° |
N5 | C16 | C18 | H26 | 116.4° | 120.0° |
N5 | C16 | C18 | C21 | 165.8° | 138.2° |
N5 | C16 | C28 | H26 | 114.7° | 120.0° |
N5 | C16 | C28 | N22 | 91.5° | 55.0° |
N5 | C16 | C28 | H24 | 149.1° | 175.0° |
N5 | C16 | C28 | H25 | 27.8° | 65.0° |
C18 | C16 | C28 | H26 | 116.2° | 120.0° |
C16 | C18 | C21 | C23 | 179.0° | 179.5° |
C18 | C16 | C28 | N22 | 139.4° | 175.0° |
C16 | C18 | C21 | H3 | 1.1° | 0.4° |
C16 | C18 | C20 | H4 | 1.7° | 0.7° |
C18 | C16 | C28 | H24 | 20.0° | 65.0° |
C18 | C16 | C28 | H25 | 101.3° | 55.0° |
C18 | C16 | N5 | H27 | 88.3° | 94.7° |
C21 | C18 | C16 | C28 | 66.7° | 101.7° |
C18 | C21 | C23 | H3 | 180.0° | 179.9° |
C18 | C21 | C23 | H1 | 179.4° | 180.0° |
C21 | C18 | C20 | H4 | 179.5° | 179.7° |
C21 | C18 | C16 | H26 | 49.4° | 18.2° |
C16 | C28 | N22 | H24 | 119.3° | 120.0° |
C16 | C28 | N22 | H25 | 119.3° | 120.0° |
C16 | C28 | N22 | C26 | 106.2° | 180.0° |
C16 | C28 | H24 | H25 | 121.9° | 120.0° |
C28 | C16 | N5 | H27 | 41.4° | 25.3° |
C16 | C28 | N22 | H28 | 14.3° | 56.1° |
C28 | N22 | C26 | H28 | 120.6° | 123.9° |
C28 | N22 | C26 | C12 | 171.2° | 180.0° |
C28 | N22 | C26 | H22 | 68.9° | 60.0° |
C28 | N22 | C26 | H23 | 51.3° | 60.0° |
N22 | C28 | H24 | H25 | 122.0° | 120.0° |
N22 | C28 | C16 | H26 | 23.2° | 65.0° |
C30 | C15 | C12 | C26 | 0.0° | 0.1° |
C30 | C15 | C12 | C11 | 179.5° | 180.0° |
C30 | C15 | C12 | C13 | 179.8° | 180.0° |
C30 | C15 | C11 | C10 | 179.5° | 179.8° |
C30 | C15 | C11 | H6 | 0.5° | 0.2° |
C15 | C30 | H11 | H12 | 120.0° | 120.0° |
C15 | C30 | H11 | H13 | 120.0° | 120.0° |
C15 | C30 | H12 | H13 | 120.0° | 120.0° |
N22 | C26 | C12 | H22 | 119.8° | 120.0° |
N22 | C26 | C12 | H23 | 119.9° | 120.0° |
N22 | C26 | C12 | C15 | 91.8° | 80.0° |
N22 | C26 | C12 | C13 | 88.4° | 100.0° |
N22 | C26 | H22 | H23 | 120.3° | 120.0° |
C26 | N22 | C28 | H24 | 134.4° | 60.0° |
C26 | N22 | C28 | H25 | 13.1° | 60.0° |
C26 | C12 | C15 | C13 | 179.8° | 179.9° |
C26 | C12 | C15 | C11 | 179.4° | 179.9° |
C26 | C12 | C13 | C14 | 179.8° | 180.0° |
C26 | C12 | C13 | H5 | 0.2° | 0.4° |
C12 | C26 | H22 | H23 | 120.4° | 120.0° |
C12 | C26 | N22 | H28 | 50.7° | 56.0° |
C12 | C15 | C11 | C10 | 1.0° | 0.2° |
C15 | C12 | C13 | C14 | 0.1° | 0.1° |
C15 | C12 | C13 | H5 | 180.0° | 179.7° |
C12 | C15 | C11 | H6 | 179.0° | 179.8° |
C12 | C15 | C30 | H11 | 89.7° | 90.0° |
C12 | C15 | C30 | H12 | 150.3° | 150.0° |
C12 | C15 | C30 | H13 | 30.3° | 30.0° |
C15 | C12 | C26 | H22 | 148.4° | 160.0° |
C15 | C12 | C26 | H23 | 28.1° | 40.1° |
C11 | C15 | C12 | C13 | 0.7° | 0.0° |
C15 | C11 | C10 | H6 | 180.0° | 179.5° |
C15 | C11 | C10 | C14 | 0.5° | 0.5° |
C15 | C11 | C10 | O25 | 179.7° | 180.0° |
C11 | C15 | C30 | H11 | 89.8° | 90.0° |
C11 | C15 | C30 | H12 | 30.3° | 30.0° |
C11 | C15 | C30 | H13 | 150.2° | 150.0° |
C12 | C13 | C14 | H5 | 180.0° | 179.7° |
C12 | C13 | C14 | C10 | 0.5° | 0.3° |
C12 | C13 | C14 | C32 | 179.8° | 179.7° |
C13 | C12 | C26 | H22 | 31.5° | 20.0° |
C13 | C12 | C26 | H23 | 151.7° | 140.0° |
C11 | C10 | C14 | C13 | 0.2° | 0.5° |
C11 | C10 | C14 | O25 | 179.1° | 179.5° |
C11 | C10 | C14 | C32 | 179.9° | 179.5° |
C11 | C10 | O25 | C33 | 72.7° | 0.1° |
C13 | C14 | C10 | C32 | 179.7° | 180.0° |
C13 | C14 | C10 | O25 | 178.9° | 179.9° |
C13 | C14 | C32 | H8 | 90.1° | 90.0° |
C13 | C14 | C32 | H9 | 149.9° | 150.0° |
C13 | C14 | C32 | H10 | 29.9° | 30.0° |
C14 | C10 | O25 | C33 | 108.2° | 179.5° |
C10 | C14 | C13 | H5 | 179.5° | 180.0° |
C14 | C10 | C11 | H6 | 179.5° | 180.0° |
C10 | C14 | C32 | H8 | 90.2° | 90.0° |
C10 | C14 | C32 | H9 | 29.8° | 30.0° |
C10 | C14 | C32 | H10 | 149.8° | 150.0° |
O25 | C10 | C14 | C32 | 0.8° | 0.1° |
O25 | C10 | C11 | H6 | 0.3° | 0.4° |
C10 | O25 | C33 | H17 | 180.0° | 60.0° |
C10 | O25 | C33 | H18 | 60.0° | 180.0° |
C10 | O25 | C33 | H19 | 60.0° | 60.1° |
C32 | C14 | C13 | H5 | 0.2° | 0.0° |
C14 | C32 | H8 | H9 | 120.0° | 120.0° |
C14 | C32 | H8 | H10 | 120.0° | 120.0° |
C14 | C32 | H9 | H10 | 120.0° | 120.0° |
O25 | C33 | H17 | H18 | 120.0° | 120.0° |
O25 | C33 | H17 | H19 | 120.0° | 120.1° |
O25 | C33 | H18 | H19 | 120.0° | 120.0° |
H1 | C23 | C21 | H3 | 0.6° | 0.0° |
H2 | C24 | C20 | H4 | 0.6° | 0.8° |
H8 | C32 | H9 | H10 | 120.0° | 120.0° |
H11 | C30 | H12 | H13 | 120.0° | 120.0° |
H14 | C31 | H15 | H16 | 120.0° | 120.0° |
H17 | C33 | H18 | H19 | 120.0° | 120.0° |
H20 | C27 | O29 | H30 | 60.5° | 60.0° |
H21 | C27 | O29 | H30 | 60.4° | 60.0° |
H22 | C26 | N22 | H28 | 170.5° | 63.9° |
H23 | C26 | N22 | H28 | 69.2° | 176.0° |
H24 | C28 | C16 | H26 | 96.1° | 55.0° |
H24 | C28 | N22 | H28 | 105.0° | 176.1° |
H25 | C28 | C16 | H26 | 142.5° | 175.0° |
H25 | C28 | N22 | H28 | 133.6° | 64.0° |
H26 | C16 | N5 | H27 | 155.6° | 145.3° |