7Z8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.42Å | |
C13 | C5 | sing | 1.53Å | 1.51Å | |
C13 | O6 | sing | 1.43Å | 1.42Å | |
O3 | C3 | sing | 1.43Å | 1.42Å | |
C5 | C3 | sing | 1.53Å | 1.53Å | |
C5 | O4 | sing | 1.43Å | 1.43Å | |
C3 | C1 | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | C4 | sing | 1.53Å | 1.52Å | |
C4 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C14 | sing | 1.46Å | 1.46Å | |
N1 | C11 | sing | 1.35Å | 1.35Å | |
O5 | C11 | doub | 1.21Å | 1.23Å | |
C11 | C9 | sing | 1.51Å | 1.51Å | |
C9 | C7 | sing | 1.53Å | 1.49Å | |
C7 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C8 | sing | 1.53Å | 1.51Å | |
C8 | C10 | sing | 1.53Å | 1.51Å | |
C10 | C12 | sing | 1.53Å | 1.51Å | |
C12 | C15 | sing | 1.53Å | 1.50Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
O1 | H9 | sing | 0.97Å | 0.95Å | |
O2 | H10 | sing | 0.97Å | 0.95Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C7 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C4 | H20 | sing | 1.09Å | 1.10Å | |
C1 | H21 | sing | 1.09Å | 1.10Å | |
C5 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.09Å | 1.10Å | |
C14 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H25 | sing | 1.09Å | 1.10Å | |
C15 | H26 | sing | 1.09Å | 1.10Å | |
C15 | H27 | sing | 1.09Å | 1.10Å | |
C16 | H28 | sing | 1.09Å | 1.10Å | |
C16 | H29 | sing | 1.09Å | 1.10Å | |
C16 | H30 | sing | 1.09Å | 1.10Å | |
O3 | H31 | sing | 0.97Å | 0.95Å | |
O4 | H32 | sing | 0.97Å | 0.95Å | |
O6 | H33 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C3 | 108.1° | 109.5° |
O1 | C1 | C2 | 108.4° | 109.5° |
C1 | O1 | H9 | 109.5° | 114.1° |
O1 | C1 | H21 | 108.9° | 109.5° |
C5 | C13 | O6 | 111.0° | 109.4° |
C13 | C5 | C3 | 111.4° | 109.5° |
C13 | C5 | O4 | 110.0° | 109.5° |
C5 | C13 | H1 | 109.1° | 109.5° |
C5 | C13 | H2 | 109.1° | 109.5° |
C13 | C5 | H22 | 108.3° | 109.5° |
O6 | C13 | H1 | 109.1° | 109.5° |
O6 | C13 | H2 | 109.1° | 109.5° |
C13 | O6 | H33 | 109.5° | 114.0° |
O3 | C3 | C5 | 108.8° | 109.5° |
O3 | C3 | C1 | 107.4° | 109.5° |
O3 | C3 | H11 | 110.4° | 109.5° |
C3 | O3 | H31 | 109.5° | 114.0° |
C3 | C5 | O4 | 109.4° | 109.5° |
C5 | C3 | C1 | 112.5° | 109.5° |
C5 | C3 | H11 | 108.8° | 109.5° |
C3 | C5 | H22 | 108.1° | 109.5° |
O4 | C5 | H22 | 109.4° | 109.4° |
C5 | O4 | H32 | 109.5° | 113.9° |
C3 | C1 | C2 | 116.3° | 109.5° |
C1 | C3 | H11 | 108.8° | 109.5° |
C3 | C1 | H21 | 107.5° | 109.5° |
C1 | C2 | O2 | 109.5° | 109.5° |
C1 | C2 | C4 | 114.4° | 109.5° |
C1 | C2 | H12 | 107.4° | 109.5° |
C2 | C1 | H21 | 107.5° | 109.4° |
O2 | C2 | C4 | 109.5° | 109.4° |
C2 | O2 | H10 | 109.5° | 114.0° |
O2 | C2 | H12 | 108.6° | 109.5° |
C2 | C4 | N1 | 113.7° | 109.4° |
C4 | C2 | H12 | 107.4° | 109.5° |
C2 | C4 | H19 | 108.4° | 109.5° |
C2 | C4 | H20 | 108.4° | 109.5° |
C4 | N1 | C14 | 117.4° | 120.0° |
C4 | N1 | C11 | 121.1° | 120.0° |
N1 | C4 | H19 | 108.4° | 109.5° |
N1 | C4 | H20 | 108.4° | 109.5° |
C14 | N1 | C11 | 121.5° | 120.0° |
N1 | C14 | H23 | 109.5° | 109.5° |
N1 | C14 | H24 | 109.5° | 109.5° |
N1 | C14 | H25 | 109.5° | 109.4° |
N1 | C11 | O5 | 121.8° | 120.0° |
N1 | C11 | C9 | 117.9° | 120.0° |
O5 | C11 | C9 | 120.3° | 120.0° |
C11 | C9 | C7 | 113.6° | 109.5° |
C11 | C9 | H7 | 108.4° | 109.4° |
C11 | C9 | H8 | 108.4° | 109.4° |
C9 | C7 | C6 | 112.7° | 109.5° |
C7 | C9 | H7 | 108.4° | 109.5° |
C7 | C9 | H8 | 108.4° | 109.5° |
C9 | C7 | H15 | 108.7° | 109.5° |
C9 | C7 | H16 | 108.6° | 109.5° |
C7 | C6 | C8 | 114.8° | 109.5° |
C7 | C6 | H13 | 108.1° | 109.5° |
C7 | C6 | H14 | 108.1° | 109.5° |
C6 | C7 | H15 | 108.6° | 109.5° |
C6 | C7 | H16 | 108.6° | 109.4° |
C6 | C8 | C10 | 113.4° | 109.5° |
C8 | C6 | H13 | 108.1° | 109.5° |
C8 | C6 | H14 | 108.1° | 109.4° |
C6 | C8 | H17 | 108.5° | 109.4° |
C6 | C8 | H18 | 108.5° | 109.5° |
C8 | C10 | C12 | 114.7° | 109.5° |
C8 | C10 | H5 | 108.2° | 109.4° |
C8 | C10 | H6 | 108.1° | 109.5° |
C10 | C8 | H17 | 108.5° | 109.5° |
C10 | C8 | H18 | 108.5° | 109.5° |
C10 | C12 | C15 | 112.8° | 109.5° |
C10 | C12 | H3 | 108.6° | 109.5° |
C10 | C12 | H4 | 108.6° | 109.5° |
C12 | C10 | H5 | 108.1° | 109.5° |
C12 | C10 | H6 | 108.2° | 109.5° |
C12 | C15 | C16 | 112.9° | 109.5° |
C15 | C12 | H3 | 108.6° | 109.5° |
C15 | C12 | H4 | 108.6° | 109.4° |
C12 | C15 | H26 | 108.6° | 109.5° |
C12 | C15 | H27 | 108.6° | 109.5° |
C16 | C15 | H26 | 108.6° | 109.5° |
C16 | C15 | H27 | 108.6° | 109.4° |
C15 | C16 | H28 | 109.5° | 109.4° |
C15 | C16 | H29 | 109.4° | 109.5° |
C15 | C16 | H30 | 109.4° | 109.5° |
H1 | C13 | H2 | 109.4° | 109.5° |
H3 | C12 | H4 | 109.5° | 109.4° |
H5 | C10 | H6 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H13 | C6 | H14 | 109.5° | 109.5° |
H15 | C7 | H16 | 109.5° | 109.5° |
H17 | C8 | H18 | 109.4° | 109.5° |
H19 | C4 | H20 | 109.5° | 109.5° |
H23 | C14 | H24 | 109.5° | 109.5° |
H23 | C14 | H25 | 109.4° | 109.5° |
H24 | C14 | H25 | 109.4° | 109.4° |
H26 | C15 | H27 | 109.5° | 109.5° |
H28 | C16 | H29 | 109.5° | 109.4° |
H28 | C16 | H30 | 109.5° | 109.5° |
H29 | C16 | H30 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C3 | O3 | 47.7° | 65.0° |
O1 | C1 | C3 | C5 | 72.0° | 55.0° |
O1 | C1 | C3 | C2 | 122.1° | 120.0° |
O1 | C1 | C3 | H21 | 117.4° | 120.0° |
O1 | C1 | C2 | H21 | 117.5° | 120.0° |
O1 | C1 | C2 | O2 | 52.7° | 65.0° |
O1 | C1 | C2 | C4 | 176.0° | 55.0° |
O1 | C1 | C3 | H11 | 167.2° | 175.0° |
O1 | C1 | C2 | H12 | 65.0° | 175.0° |
C5 | C13 | O6 | H1 | 120.3° | 120.0° |
C5 | C13 | O6 | H2 | 120.3° | 120.0° |
C13 | C5 | C3 | O3 | 34.6° | 60.0° |
C13 | C5 | C3 | O4 | 121.9° | 120.0° |
C13 | C5 | C3 | H22 | 119.0° | 120.0° |
C13 | C5 | O4 | H22 | 118.9° | 120.0° |
C13 | C5 | C3 | C1 | 153.6° | 180.0° |
C5 | C13 | H1 | H2 | 119.3° | 120.0° |
C13 | C5 | C3 | H11 | 85.7° | 60.0° |
C13 | C5 | O4 | H32 | 180.0° | 60.0° |
C5 | C13 | O6 | H33 | 180.0° | 180.0° |
O6 | C13 | C5 | C3 | 54.6° | 175.0° |
O6 | C13 | C5 | O4 | 66.9° | 65.0° |
O6 | C13 | H1 | H2 | 119.3° | 120.0° |
O6 | C13 | C5 | H22 | 173.5° | 55.0° |
O3 | C3 | C5 | C1 | 118.9° | 120.0° |
O3 | C3 | C5 | H11 | 120.3° | 120.0° |
O3 | C3 | C5 | O4 | 156.5° | 180.0° |
O3 | C3 | C1 | H11 | 119.5° | 120.0° |
O3 | C3 | C1 | C2 | 74.4° | 55.0° |
O3 | C3 | C1 | H21 | 165.1° | 175.0° |
O3 | C3 | C5 | H22 | 84.3° | 60.1° |
C3 | C5 | O4 | H22 | 118.3° | 120.0° |
C5 | C3 | C1 | H11 | 120.7° | 120.0° |
C5 | C3 | C1 | C2 | 165.8° | 175.0° |
C3 | C5 | C13 | H1 | 174.9° | 55.0° |
C3 | C5 | C13 | H2 | 65.6° | 65.0° |
C5 | C3 | C1 | H21 | 45.4° | 65.0° |
C5 | C3 | O3 | H31 | 180.0° | 60.0° |
C3 | C5 | O4 | H32 | 57.3° | 60.1° |
O4 | C5 | C3 | C1 | 84.5° | 60.0° |
O4 | C5 | C13 | H1 | 53.3° | 175.0° |
O4 | C5 | C13 | H2 | 172.8° | 55.0° |
O4 | C5 | C3 | H11 | 36.2° | 60.0° |
C3 | C1 | C2 | H21 | 120.5° | 120.0° |
C3 | C1 | C2 | O2 | 174.7° | 55.0° |
C3 | C1 | C2 | C4 | 62.0° | 175.0° |
C3 | C1 | O1 | H9 | 180.0° | 60.0° |
C3 | C1 | C2 | H12 | 57.0° | 65.0° |
C1 | C3 | C5 | H22 | 34.6° | 60.0° |
C1 | C3 | O3 | H31 | 57.9° | 60.0° |
C1 | C2 | O2 | C4 | 126.1° | 120.0° |
C1 | C2 | O2 | H12 | 116.9° | 120.0° |
C1 | C2 | C4 | H12 | 119.0° | 120.0° |
C1 | C2 | C4 | N1 | 51.7° | 180.0° |
C2 | C1 | O1 | H9 | 53.2° | 60.1° |
C1 | C2 | O2 | H10 | 180.0° | 59.9° |
C2 | C1 | C3 | H11 | 45.1° | 65.0° |
C1 | C2 | C4 | H19 | 68.9° | 60.0° |
C1 | C2 | C4 | H20 | 172.4° | 60.0° |
O2 | C2 | C4 | H12 | 117.7° | 120.0° |
O2 | C2 | C4 | N1 | 71.6° | 60.0° |
O2 | C2 | C4 | H19 | 167.8° | 60.0° |
O2 | C2 | C4 | H20 | 49.1° | 180.0° |
O2 | C2 | C1 | H21 | 64.9° | 175.0° |
C2 | C4 | N1 | H19 | 120.6° | 120.0° |
C2 | C4 | N1 | H20 | 120.6° | 120.0° |
C2 | C4 | N1 | C14 | 69.7° | 90.1° |
C2 | C4 | N1 | C11 | 111.4° | 90.0° |
C4 | C2 | O2 | H10 | 53.9° | 60.1° |
C2 | C4 | H19 | H20 | 118.0° | 120.0° |
C4 | C2 | C1 | H21 | 58.5° | 65.0° |
C4 | N1 | C14 | C11 | 178.8° | 179.9° |
C4 | N1 | C11 | O5 | 1.3° | 0.0° |
C4 | N1 | C11 | C9 | 178.5° | 180.0° |
N1 | C4 | C2 | H12 | 170.7° | 60.0° |
N1 | C4 | H19 | H20 | 118.1° | 120.0° |
C4 | N1 | C14 | H23 | 180.0° | 89.9° |
C4 | N1 | C14 | H24 | 60.0° | 150.0° |
C4 | N1 | C14 | H25 | 60.0° | 30.1° |
C14 | N1 | C11 | O5 | 177.5° | 179.9° |
C14 | N1 | C11 | C9 | 2.7° | 0.1° |
C14 | N1 | C4 | H19 | 169.6° | 29.9° |
C14 | N1 | C4 | H20 | 50.9° | 149.9° |
N1 | C14 | H23 | H24 | 120.0° | 120.0° |
N1 | C14 | H23 | H25 | 120.0° | 120.0° |
N1 | C14 | H24 | H25 | 120.0° | 119.9° |
N1 | C11 | O5 | C9 | 179.8° | 180.0° |
N1 | C11 | C9 | C7 | 168.8° | 180.0° |
N1 | C11 | C9 | H7 | 48.2° | 60.0° |
N1 | C11 | C9 | H8 | 70.6° | 60.0° |
C11 | N1 | C4 | H19 | 9.2° | 150.0° |
C11 | N1 | C4 | H20 | 127.9° | 30.0° |
C11 | N1 | C14 | H23 | 1.2° | 90.0° |
C11 | N1 | C14 | H24 | 118.8° | 30.1° |
C11 | N1 | C14 | H25 | 121.2° | 150.0° |
O5 | C11 | C9 | C7 | 11.5° | 0.0° |
O5 | C11 | C9 | H7 | 132.0° | 120.0° |
O5 | C11 | C9 | H8 | 109.1° | 120.0° |
C11 | C9 | C7 | H7 | 120.6° | 120.0° |
C11 | C9 | C7 | H8 | 120.6° | 119.9° |
C11 | C9 | C7 | C6 | 172.8° | 180.0° |
C11 | C9 | H7 | H8 | 118.1° | 120.0° |
C11 | C9 | C7 | H15 | 52.4° | 60.0° |
C11 | C9 | C7 | H16 | 66.7° | 60.0° |
C9 | C7 | C6 | H15 | 120.5° | 120.0° |
C9 | C7 | C6 | H16 | 120.5° | 120.0° |
C9 | C7 | C6 | C8 | 168.8° | 180.0° |
C7 | C9 | H7 | H8 | 118.1° | 120.0° |
C9 | C7 | C6 | H13 | 48.1° | 60.0° |
C9 | C7 | C6 | H14 | 70.4° | 60.1° |
C9 | C7 | H15 | H16 | 118.5° | 120.0° |
C7 | C6 | C8 | H13 | 120.8° | 120.0° |
C7 | C6 | C8 | H14 | 120.8° | 120.0° |
C7 | C6 | C8 | C10 | 174.2° | NaN° |
C6 | C7 | C9 | H7 | 66.6° | 60.0° |
C6 | C7 | C9 | H8 | 52.2° | 60.1° |
C7 | C6 | H13 | H14 | 117.6° | 120.0° |
C6 | C7 | H15 | H16 | 118.5° | 120.0° |
C7 | C6 | C8 | H17 | 53.6° | 60.0° |
C7 | C6 | C8 | H18 | 65.1° | 60.0° |
C6 | C8 | C10 | H17 | 120.6° | 119.9° |
C6 | C8 | C10 | H18 | 120.6° | 120.0° |
C6 | C8 | C10 | C12 | 166.7° | 180.0° |
C6 | C8 | C10 | H5 | 46.0° | 60.1° |
C6 | C8 | C10 | H6 | 72.5° | 60.0° |
C8 | C6 | H13 | H14 | 117.5° | 119.9° |
C8 | C6 | C7 | H15 | 70.7° | 60.0° |
C8 | C6 | C7 | H16 | 48.4° | 60.0° |
C6 | C8 | H17 | H18 | 118.2° | 120.0° |
C8 | C10 | C12 | H5 | 120.8° | 119.9° |
C8 | C10 | C12 | H6 | 120.7° | 120.0° |
C8 | C10 | C12 | C15 | 64.7° | 180.0° |
C8 | C10 | C12 | H3 | 174.8° | 59.9° |
C8 | C10 | C12 | H4 | 55.7° | 60.1° |
C8 | C10 | H5 | H6 | 117.6° | 120.0° |
C10 | C8 | C6 | H13 | 64.9° | 60.0° |
C10 | C8 | C6 | H14 | 53.5° | 60.0° |
C10 | C8 | H17 | H18 | 118.2° | 120.0° |
C10 | C12 | C15 | H3 | 120.5° | 120.1° |
C10 | C12 | C15 | H4 | 120.5° | 120.0° |
C10 | C12 | C15 | C16 | 174.0° | 180.0° |
C10 | C12 | H3 | H4 | 118.5° | 120.0° |
C12 | C10 | H5 | H6 | 117.6° | 120.0° |
C12 | C10 | C8 | H17 | 72.7° | 60.1° |
C12 | C10 | C8 | H18 | 46.1° | 60.0° |
C10 | C12 | C15 | H26 | 65.5° | 60.0° |
C10 | C12 | C15 | H27 | 53.5° | 60.1° |
C12 | C15 | C16 | H26 | 120.5° | 120.0° |
C12 | C15 | C16 | H27 | 120.5° | 120.0° |
C15 | C12 | H3 | H4 | 118.5° | 119.9° |
C15 | C12 | C10 | H5 | 56.0° | 60.1° |
C15 | C12 | C10 | H6 | 174.5° | 60.0° |
C12 | C15 | H26 | H27 | 118.4° | 120.0° |
C12 | C15 | C16 | H28 | 180.0° | 60.0° |
C12 | C15 | C16 | H29 | 60.0° | 180.0° |
C12 | C15 | C16 | H30 | 60.0° | 60.0° |
C16 | C15 | C12 | H3 | 53.5° | 59.9° |
C16 | C15 | C12 | H4 | 65.5° | 60.0° |
C16 | C15 | H26 | H27 | 118.4° | 119.9° |
C15 | C16 | H28 | H29 | 120.0° | 120.0° |
C15 | C16 | H28 | H30 | 120.0° | 120.0° |
C15 | C16 | H29 | H30 | 120.0° | 120.1° |
H1 | C13 | C5 | H22 | 66.3° | 65.0° |
H1 | C13 | O6 | H33 | 59.8° | 60.0° |
H2 | C13 | C5 | H22 | 53.2° | 175.0° |
H2 | C13 | O6 | H33 | 59.7° | 60.1° |
H3 | C12 | C10 | H5 | 64.4° | 60.0° |
H3 | C12 | C10 | H6 | 54.0° | 180.0° |
H3 | C12 | C15 | H26 | 174.0° | 179.9° |
H3 | C12 | C15 | H27 | 67.0° | 60.0° |
H4 | C12 | C10 | H5 | 176.5° | 180.0° |
H4 | C12 | C10 | H6 | 65.0° | 59.9° |
H4 | C12 | C15 | H26 | 55.0° | 60.0° |
H4 | C12 | C15 | H27 | 173.9° | 180.0° |
H5 | C10 | C8 | H17 | 166.6° | 180.0° |
H5 | C10 | C8 | H18 | 74.6° | 60.0° |
H6 | C10 | C8 | H17 | 48.1° | 60.0° |
H6 | C10 | C8 | H18 | 166.9° | 180.0° |
H7 | C9 | C7 | H15 | 173.0° | 180.0° |
H7 | C9 | C7 | H16 | 53.9° | 59.9° |
H8 | C9 | C7 | H15 | 68.2° | 59.9° |
H8 | C9 | C7 | H16 | 172.7° | 180.0° |
H9 | O1 | C1 | H21 | 63.5° | 180.0° |
H10 | O2 | C2 | H12 | 63.1° | 180.0° |
H11 | C3 | C1 | H21 | 75.4° | 55.0° |
H11 | C3 | C5 | H22 | 155.4° | 179.9° |
H11 | C3 | O3 | H31 | 60.6° | 180.0° |
H12 | C2 | C4 | H19 | 50.1° | 180.0° |
H12 | C2 | C4 | H20 | 68.6° | 60.0° |
H12 | C2 | C1 | H21 | 177.5° | 55.0° |
H13 | C6 | C7 | H15 | 168.6° | 180.0° |
H13 | C6 | C7 | H16 | 72.4° | 60.0° |
H13 | C6 | C8 | H17 | 174.5° | 60.0° |
H13 | C6 | C8 | H18 | 55.7° | 180.0° |
H14 | C6 | C7 | H15 | 50.1° | 60.0° |
H14 | C6 | C7 | H16 | 169.1° | 180.0° |
H14 | C6 | C8 | H17 | 67.1° | 180.0° |
H14 | C6 | C8 | H18 | 174.1° | 60.0° |
H22 | C5 | O4 | H32 | 61.1° | 180.0° |
H23 | C14 | H24 | H25 | 119.9° | 120.0° |
H26 | C15 | C16 | H28 | 59.5° | 60.0° |
H26 | C15 | C16 | H29 | 179.5° | 60.0° |
H26 | C15 | C16 | H30 | 60.5° | 180.0° |
H27 | C15 | C16 | H28 | 59.5° | 180.0° |
H27 | C15 | C16 | H29 | 60.5° | 60.1° |
H27 | C15 | C16 | H30 | 179.5° | 60.0° |
H28 | C16 | H29 | H30 | 120.0° | 120.0° |