6S6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C3 | sing | 1.43Å | 1.45Å | |
O13 | C2 | sing | 1.43Å | 1.42Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
O11 | C4 | sing | 1.43Å | 1.45Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C1 | C6 | sing | 1.53Å | 1.51Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | C8 | sing | 1.51Å | 1.52Å | |
N7 | C6 | sing | 1.47Å | 1.49Å | |
N7 | C14 | sing | 1.47Å | 1.48Å | |
C8 | O10 | doub | 1.21Å | 1.27Å | |
C8 | O9 | sing | 1.34Å | 1.24Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.54Å | |
C21 | N22 | sing | 1.46Å | 1.46Å | |
N22 | N23 | doub | 1.12Å | 1.16Å | |
N23 | N24 | doub | 1.12Å | 1.17Å | |
C1 | O1 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å | |
N7 | H23 | sing | 1.01Å | 1.00Å | |
O9 | H25 | sing | 0.97Å | 0.95Å | |
O11 | H26 | sing | 0.97Å | 0.95Å | |
O12 | H27 | sing | 0.97Å | 0.95Å | |
O13 | H28 | sing | 0.97Å | 0.95Å | |
O1 | H30 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C3 | C2 | 114.8° | 109.5° |
O12 | C3 | C4 | 109.0° | 109.4° |
O12 | C3 | H3 | 108.7° | 109.5° |
C3 | O12 | H27 | 109.5° | 113.9° |
O13 | C2 | C3 | 111.9° | 109.5° |
O13 | C2 | C1 | 110.5° | 109.4° |
O13 | C2 | H2 | 108.7° | 109.5° |
C2 | O13 | H28 | 109.5° | 113.9° |
C2 | C3 | C4 | 108.7° | 109.5° |
C3 | C2 | C1 | 110.8° | 109.4° |
C3 | C2 | H2 | 107.5° | 109.5° |
C2 | C3 | H3 | 107.9° | 109.5° |
C3 | C4 | O11 | 107.8° | 109.5° |
C3 | C4 | C5 | 110.1° | 109.4° |
C4 | C3 | H3 | 107.6° | 109.5° |
C3 | C4 | H4 | 109.5° | 109.5° |
C2 | C1 | C6 | 111.3° | 109.5° |
C2 | C1 | O1 | 113.6° | 109.5° |
C2 | C1 | H1 | 108.4° | 109.4° |
C1 | C2 | H2 | 107.1° | 109.5° |
O11 | C4 | C5 | 109.4° | 109.5° |
O11 | C4 | H4 | 110.6° | 109.5° |
C4 | O11 | H26 | 109.5° | 114.0° |
C4 | C5 | C6 | 111.0° | 109.5° |
C4 | C5 | C8 | 112.4° | 109.5° |
C5 | C4 | H4 | 109.4° | 109.4° |
C4 | C5 | H5 | 107.2° | 109.5° |
C1 | C6 | C5 | 112.2° | 109.4° |
C1 | C6 | N7 | 108.3° | 109.5° |
C6 | C1 | O1 | 104.8° | 109.5° |
C6 | C1 | H1 | 108.8° | 109.4° |
C1 | C6 | H6 | 107.6° | 109.5° |
C6 | C5 | C8 | 111.3° | 109.4° |
C5 | C6 | N7 | 113.4° | 109.5° |
C6 | C5 | H5 | 107.2° | 109.4° |
C5 | C6 | H6 | 107.3° | 109.5° |
C5 | C8 | O10 | 121.9° | 120.0° |
C5 | C8 | O9 | 118.1° | 120.0° |
C8 | C5 | H5 | 107.4° | 109.5° |
C6 | N7 | C14 | 111.7° | 111.0° |
N7 | C6 | H6 | 107.8° | 109.5° |
C6 | N7 | H23 | 108.9° | 111.0° |
N7 | C14 | C15 | 112.3° | 109.5° |
N7 | C14 | H7 | 108.8° | 109.5° |
N7 | C14 | H8 | 108.8° | 109.4° |
C14 | N7 | H23 | 108.9° | 111.0° |
O10 | C8 | O9 | 120.0° | 120.0° |
C8 | O9 | H25 | 109.5° | 117.0° |
C14 | C15 | C16 | 109.0° | 109.5° |
C15 | C14 | H7 | 108.7° | 109.4° |
C15 | C14 | H8 | 108.7° | 109.5° |
C14 | C15 | H9 | 109.6° | 109.5° |
C14 | C15 | H10 | 109.6° | 109.5° |
C15 | C16 | C17 | 111.5° | 109.4° |
C16 | C15 | H9 | 109.6° | 109.5° |
C16 | C15 | H10 | 109.6° | 109.5° |
C15 | C16 | H11 | 109.0° | 109.4° |
C15 | C16 | H12 | 108.9° | 109.5° |
C16 | C17 | C18 | 113.6° | 109.4° |
C17 | C16 | H11 | 109.0° | 109.5° |
C17 | C16 | H12 | 109.0° | 109.5° |
C16 | C17 | H13 | 108.4° | 109.5° |
C16 | C17 | H14 | 108.4° | 109.5° |
C17 | C18 | C19 | 109.0° | 109.5° |
C18 | C17 | H13 | 108.4° | 109.5° |
C18 | C17 | H14 | 108.4° | 109.4° |
C17 | C18 | H15 | 109.6° | 109.5° |
C17 | C18 | H16 | 109.6° | 109.5° |
C18 | C19 | C20 | 114.2° | 109.5° |
C19 | C18 | H15 | 109.6° | 109.5° |
C19 | C18 | H16 | 109.6° | 109.4° |
C18 | C19 | H17 | 108.3° | 109.5° |
C18 | C19 | H18 | 108.3° | 109.5° |
C19 | C20 | C21 | 111.9° | 109.5° |
C20 | C19 | H17 | 108.3° | 109.5° |
C20 | C19 | H18 | 108.3° | 109.5° |
C19 | C20 | H19 | 108.8° | 109.4° |
C19 | C20 | H20 | 108.9° | 109.5° |
C20 | C21 | N22 | 114.1° | 109.4° |
C21 | C20 | H19 | 108.9° | 109.5° |
C21 | C20 | H20 | 108.8° | 109.5° |
C20 | C21 | H21 | 108.3° | 109.4° |
C20 | C21 | H22 | 108.3° | 109.4° |
C21 | N22 | N23 | 121.3° | 120.0° |
N22 | C21 | H21 | 108.3° | 109.5° |
N22 | C21 | H22 | 108.3° | 109.5° |
N22 | N23 | N24 | 180.0° | 179.9° |
O1 | C1 | H1 | 109.8° | 109.5° |
C1 | O1 | H30 | 109.5° | 114.0° |
H7 | C14 | H8 | 109.5° | 109.5° |
H9 | C15 | H10 | 109.5° | 109.4° |
H11 | C16 | H12 | 109.5° | 109.5° |
H13 | C17 | H14 | 109.4° | 109.5° |
H15 | C18 | H16 | 109.5° | 109.5° |
H17 | C19 | H18 | 109.5° | 109.4° |
H19 | C20 | H20 | 109.5° | 109.5° |
H21 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C3 | C2 | O13 | 53.4° | 60.1° |
O12 | C3 | C2 | C4 | 122.3° | 120.0° |
O12 | C3 | C2 | H3 | 121.3° | 120.0° |
O12 | C3 | C4 | H3 | 117.7° | 120.0° |
O12 | C3 | C2 | C1 | 177.3° | 180.0° |
O12 | C3 | C4 | O11 | 54.2° | 60.0° |
O12 | C3 | C4 | C5 | 173.5° | 180.0° |
O12 | C3 | C2 | H2 | 65.9° | 60.0° |
O12 | C3 | C4 | H4 | 66.2° | 60.0° |
O13 | C2 | C3 | C1 | 123.9° | 119.9° |
O13 | C2 | C3 | H2 | 119.3° | 120.0° |
O13 | C2 | C3 | C4 | 175.7° | 180.0° |
O13 | C2 | C1 | H2 | 118.3° | 120.0° |
O13 | C2 | C1 | C6 | 178.6° | 180.0° |
O13 | C2 | C1 | O1 | 63.3° | 60.0° |
O13 | C2 | C1 | H1 | 59.0° | 60.1° |
O13 | C2 | C3 | H3 | 67.9° | 60.0° |
C2 | C3 | C4 | H3 | 116.6° | 120.0° |
C3 | C2 | C1 | H2 | 117.1° | 120.0° |
C2 | C3 | C4 | O11 | 179.9° | 180.0° |
C2 | C3 | C4 | C5 | 60.8° | 60.0° |
C3 | C2 | C1 | C6 | 56.7° | 60.0° |
C3 | C2 | C1 | O1 | 61.3° | 60.0° |
C3 | C2 | C1 | H1 | 176.3° | 180.0° |
C2 | C3 | C4 | H4 | 59.5° | 60.0° |
C2 | C3 | O12 | H27 | 180.0° | 60.0° |
C3 | C2 | O13 | H28 | 180.0° | 60.0° |
C4 | C3 | C2 | C1 | 60.4° | 60.0° |
C3 | C4 | O11 | C5 | 119.8° | 120.0° |
C3 | C4 | O11 | H4 | 119.6° | 120.0° |
C3 | C4 | C5 | H4 | 120.3° | 120.0° |
C3 | C4 | C5 | C6 | 57.0° | 60.0° |
C3 | C4 | C5 | C8 | 177.5° | 180.0° |
C4 | C3 | C2 | H2 | 56.4° | 60.0° |
C3 | C4 | C5 | H5 | 59.7° | 60.0° |
C3 | C4 | O11 | H26 | 180.0° | 60.0° |
C4 | C3 | O12 | H27 | 57.9° | 180.0° |
C2 | C1 | C6 | O1 | 123.2° | 120.0° |
C2 | C1 | C6 | H1 | 119.3° | 119.9° |
C2 | C1 | C6 | C5 | 52.4° | 60.0° |
C2 | C1 | C6 | N7 | 73.5° | 59.9° |
C2 | C1 | O1 | H1 | 121.6° | 120.0° |
C1 | C2 | C3 | H3 | 56.0° | 60.0° |
C2 | C1 | C6 | H6 | 170.2° | 180.0° |
C1 | C2 | O13 | H28 | 56.0° | 179.9° |
C2 | C1 | O1 | H30 | 180.0° | 60.0° |
O11 | C4 | C5 | H4 | 121.3° | 120.0° |
O11 | C4 | C5 | C6 | 175.4° | 180.0° |
O11 | C4 | C5 | C8 | 59.2° | 60.0° |
O11 | C4 | C3 | H3 | 63.5° | 60.0° |
O11 | C4 | C5 | H5 | 58.7° | 60.0° |
C4 | C5 | C6 | C1 | 53.1° | 60.0° |
C4 | C5 | C6 | C8 | 126.0° | 120.0° |
C4 | C5 | C6 | H5 | 116.7° | 120.0° |
C4 | C5 | C8 | H5 | 117.7° | 120.0° |
C4 | C5 | C6 | N7 | 70.0° | 59.9° |
C4 | C5 | C8 | O10 | 81.3° | 120.0° |
C4 | C5 | C8 | O9 | 97.6° | 60.0° |
C5 | C4 | C3 | H3 | 55.8° | 60.0° |
C4 | C5 | C6 | H6 | 171.0° | 180.0° |
C5 | C4 | O11 | H26 | 60.2° | 180.0° |
C1 | C6 | C5 | N7 | 123.1° | 120.0° |
C1 | C6 | C5 | H6 | 118.0° | 120.0° |
C1 | C6 | C5 | C8 | 179.1° | 180.0° |
C1 | C6 | N7 | H6 | 116.1° | 120.0° |
C1 | C6 | N7 | C14 | 100.3° | 85.0° |
C6 | C1 | O1 | H1 | 116.7° | 120.0° |
C6 | C1 | C2 | H2 | 60.3° | 59.9° |
C1 | C6 | C5 | H5 | 63.7° | 60.0° |
C1 | C6 | N7 | H23 | 139.3° | 151.1° |
C6 | C1 | O1 | H30 | 58.3° | 180.0° |
C6 | C5 | C8 | H5 | 117.1° | 120.0° |
C5 | C6 | N7 | H6 | 118.7° | 120.1° |
C5 | C6 | N7 | C14 | 134.5° | 155.0° |
C6 | C5 | C8 | O10 | 44.0° | 0.0° |
C6 | C5 | C8 | O9 | 137.2° | 180.0° |
C5 | C6 | C1 | O1 | 70.8° | 60.0° |
C5 | C6 | C1 | H1 | 171.7° | 180.0° |
C6 | C5 | C4 | H4 | 63.3° | 60.0° |
C5 | C6 | N7 | H23 | 14.1° | 31.1° |
C8 | C5 | C6 | N7 | 56.0° | 60.1° |
C5 | C8 | O10 | O9 | 178.8° | 180.0° |
C8 | C5 | C4 | H4 | 62.1° | 60.0° |
C8 | C5 | C6 | H6 | 62.9° | 60.0° |
C5 | C8 | O9 | H25 | 178.8° | 180.0° |
C6 | N7 | C14 | H23 | 120.3° | 123.9° |
C6 | N7 | C14 | C15 | 172.2° | 180.0° |
N7 | C6 | C1 | O1 | 163.3° | 180.0° |
N7 | C6 | C1 | H1 | 45.9° | 60.0° |
N7 | C6 | C5 | H5 | 173.2° | 180.0° |
C6 | N7 | C14 | H7 | 67.4° | 60.0° |
C6 | N7 | C14 | H8 | 51.8° | 60.0° |
N7 | C14 | C15 | H7 | 120.4° | 120.0° |
N7 | C14 | C15 | H8 | 120.4° | 120.0° |
N7 | C14 | C15 | C16 | 173.3° | 180.0° |
C14 | N7 | C6 | H6 | 15.8° | 35.0° |
N7 | C14 | H7 | H8 | 118.7° | 120.0° |
N7 | C14 | C15 | H9 | 53.3° | 59.9° |
N7 | C14 | C15 | H10 | 66.8° | 60.0° |
O10 | C8 | C5 | H5 | 161.1° | 120.0° |
O10 | C8 | O9 | H25 | 0.0° | 0.1° |
O9 | C8 | C5 | H5 | 20.1° | 60.0° |
C14 | C15 | C16 | H9 | 120.0° | 120.0° |
C14 | C15 | C16 | H10 | 119.9° | 120.0° |
C14 | C15 | C16 | C17 | 156.0° | 180.0° |
C15 | C14 | H7 | H8 | 118.7° | 120.0° |
C14 | C15 | H9 | H10 | 120.2° | 119.9° |
C14 | C15 | C16 | H11 | 83.7° | 60.0° |
C14 | C15 | C16 | H12 | 35.7° | 60.0° |
C15 | C14 | N7 | H23 | 51.8° | 56.1° |
C15 | C16 | C17 | H11 | 120.3° | 120.0° |
C15 | C16 | C17 | H12 | 120.3° | 120.0° |
C15 | C16 | C17 | C18 | 171.1° | 180.0° |
C16 | C15 | C14 | H7 | 66.3° | 60.0° |
C16 | C15 | C14 | H8 | 52.9° | 60.0° |
C16 | C15 | H9 | H10 | 120.2° | 120.0° |
C15 | C16 | H11 | H12 | 119.0° | 120.0° |
C15 | C16 | C17 | H13 | 68.3° | 60.0° |
C15 | C16 | C17 | H14 | 50.4° | 60.0° |
C16 | C17 | C18 | H13 | 120.6° | 120.0° |
C16 | C17 | C18 | H14 | 120.6° | 120.0° |
C16 | C17 | C18 | C19 | 164.7° | 180.0° |
C17 | C16 | C15 | H9 | 36.0° | 60.0° |
C17 | C16 | C15 | H10 | 84.1° | 60.0° |
C17 | C16 | H11 | H12 | 119.1° | 120.1° |
C16 | C17 | H13 | H14 | 118.1° | 120.1° |
C16 | C17 | C18 | H15 | 44.8° | 60.0° |
C16 | C17 | C18 | H16 | 75.3° | 60.0° |
C17 | C18 | C19 | H15 | 119.9° | 120.0° |
C17 | C18 | C19 | H16 | 119.9° | 120.0° |
C17 | C18 | C19 | C20 | 179.4° | 180.0° |
C18 | C17 | C16 | H11 | 50.8° | 60.0° |
C18 | C17 | C16 | H12 | 68.6° | 60.1° |
C18 | C17 | H13 | H14 | 118.1° | 120.0° |
C17 | C18 | H15 | H16 | 120.2° | 120.0° |
C17 | C18 | C19 | H17 | 58.7° | 59.9° |
C17 | C18 | C19 | H18 | 59.9° | 60.0° |
C18 | C19 | C20 | H17 | 120.7° | 120.0° |
C18 | C19 | C20 | H18 | 120.7° | 120.0° |
C18 | C19 | C20 | C21 | 175.8° | 180.0° |
C19 | C18 | C17 | H13 | 74.6° | 60.0° |
C19 | C18 | C17 | H14 | 44.1° | 60.0° |
C19 | C18 | H15 | H16 | 120.2° | 120.0° |
C18 | C19 | H17 | H18 | 117.8° | 120.0° |
C18 | C19 | C20 | H19 | 55.4° | 60.0° |
C18 | C19 | C20 | H20 | 63.8° | 60.0° |
C19 | C20 | C21 | H19 | 120.4° | 120.0° |
C19 | C20 | C21 | H20 | 120.4° | 120.0° |
C19 | C20 | C21 | N22 | 154.3° | 180.0° |
C20 | C19 | C18 | H15 | 60.7° | 60.0° |
C20 | C19 | C18 | H16 | 59.4° | 60.0° |
C20 | C19 | H17 | H18 | 117.9° | 120.0° |
C19 | C20 | H19 | H20 | 118.9° | 120.0° |
C19 | C20 | C21 | H21 | 85.1° | 60.0° |
C19 | C20 | C21 | H22 | 33.6° | 60.0° |
C20 | C21 | N22 | H21 | 120.6° | 120.0° |
C20 | C21 | N22 | H22 | 120.7° | 119.9° |
C20 | C21 | N22 | N23 | 60.9° | 120.0° |
C21 | C20 | C19 | H17 | 63.6° | 60.0° |
C21 | C20 | C19 | H18 | 55.1° | 60.0° |
C21 | C20 | H19 | H20 | 118.9° | 120.0° |
C20 | C21 | H21 | H22 | 117.9° | 120.0° |
C21 | N22 | N23 | N24 | 91.0° | 160.0° |
N22 | C21 | C20 | H19 | 33.9° | 60.0° |
N22 | C21 | C20 | H20 | 85.3° | 60.0° |
N22 | C21 | H21 | H22 | 117.9° | 120.0° |
N23 | N22 | C21 | H21 | 59.7° | 0.0° |
N23 | N22 | C21 | H22 | 178.4° | 120.1° |
O1 | C1 | C2 | H2 | 178.4° | 180.0° |
O1 | C1 | C6 | H6 | 47.0° | 60.0° |
H1 | C1 | C2 | H2 | 59.3° | 60.0° |
H1 | C1 | C6 | H6 | 70.5° | 60.0° |
H1 | C1 | O1 | H30 | 58.5° | 60.0° |
H2 | C2 | C3 | H3 | 172.8° | 180.0° |
H2 | C2 | O13 | H28 | 61.3° | 60.0° |
H3 | C3 | C4 | H4 | 176.1° | 180.0° |
H3 | C3 | O12 | H27 | 59.1° | 60.0° |
H4 | C4 | C5 | H5 | 180.0° | 180.0° |
H4 | C4 | O11 | H26 | 60.4° | 60.1° |
H5 | C5 | C6 | H6 | 54.3° | 60.0° |
H6 | C6 | N7 | H23 | 104.6° | 88.9° |
H7 | C14 | C15 | H9 | 173.8° | 60.0° |
H7 | C14 | C15 | H10 | 53.6° | 179.9° |
H7 | C14 | N7 | H23 | 172.2° | 63.9° |
H8 | C14 | C15 | H9 | 67.1° | 179.9° |
H8 | C14 | C15 | H10 | 172.8° | 60.0° |
H8 | C14 | N7 | H23 | 68.6° | 176.1° |
H9 | C15 | C16 | H11 | 156.3° | 180.0° |
H9 | C15 | C16 | H12 | 84.3° | 60.0° |
H10 | C15 | C16 | H11 | 36.2° | 60.0° |
H10 | C15 | C16 | H12 | 155.6° | 180.0° |
H11 | C16 | C17 | H13 | 171.4° | 180.0° |
H11 | C16 | C17 | H14 | 69.9° | 59.9° |
H12 | C16 | C17 | H13 | 52.0° | 59.9° |
H12 | C16 | C17 | H14 | 170.7° | 180.0° |
H13 | C17 | C18 | H15 | 165.4° | 180.0° |
H13 | C17 | C18 | H16 | 45.3° | 60.0° |
H14 | C17 | C18 | H15 | 75.8° | 60.0° |
H14 | C17 | C18 | H16 | 164.1° | 180.0° |
H15 | C18 | C19 | H17 | 178.7° | 180.0° |
H15 | C18 | C19 | H18 | 60.0° | 60.0° |
H16 | C18 | C19 | H17 | 61.2° | 60.0° |
H16 | C18 | C19 | H18 | 179.9° | 180.0° |
H17 | C19 | C20 | H19 | 176.1° | 180.0° |
H17 | C19 | C20 | H20 | 56.8° | 60.0° |
H18 | C19 | C20 | H19 | 65.3° | 60.0° |
H18 | C19 | C20 | H20 | 175.5° | 180.0° |
H19 | C20 | C21 | H21 | 154.6° | 180.0° |
H19 | C20 | C21 | H22 | 86.8° | 59.9° |
H20 | C20 | C21 | H21 | 35.3° | 60.0° |
H20 | C20 | C21 | H22 | 154.0° | 180.0° |