D0G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C17 | doub | 1.21Å | 1.26Å | |
C17 | O02 | sing | 1.34Å | 1.26Å | |
C17 | C16 | sing | 1.51Å | 1.53Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C15 | C01 | sing | 1.53Å | 1.53Å | |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C03 | C04 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C05 | C06 | sing | 1.53Å | 1.53Å | |
C06 | C07 | sing | 1.53Å | 1.53Å | |
C07 | C08 | sing | 1.53Å | 1.53Å | |
C08 | C09 | sing | 1.53Å | 1.53Å | |
C09 | C10 | sing | 1.53Å | 1.53Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C13 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C14 | sing | 1.53Å | 1.53Å | |
C15 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C09 | H19 | sing | 1.09Å | 1.10Å | |
C09 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C10 | H22 | sing | 1.09Å | 1.10Å | |
C11 | H23 | sing | 1.09Å | 1.10Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C12 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å | |
C13 | H27 | sing | 1.09Å | 1.10Å | |
C13 | H28 | sing | 1.09Å | 1.10Å | |
C14 | H29 | sing | 1.09Å | 1.10Å | |
C14 | H30 | sing | 1.09Å | 1.10Å | |
C14 | H31 | sing | 1.09Å | 1.10Å | |
C16 | H32 | sing | 1.09Å | 1.10Å | |
C16 | H33 | sing | 1.09Å | 1.10Å | |
O02 | H34 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C17 | O02 | 119.5° | 120.0° |
O01 | C17 | C16 | 119.9° | 120.0° |
O02 | C17 | C16 | 120.6° | 120.0° |
C17 | O02 | H34 | 109.5° | 117.0° |
C17 | C16 | C15 | 110.1° | 109.4° |
C17 | C16 | H32 | 109.3° | 109.5° |
C17 | C16 | H33 | 109.3° | 109.5° |
C16 | C15 | C01 | 110.1° | 109.4° |
C16 | C15 | H1 | 109.3° | 109.4° |
C16 | C15 | H2 | 109.3° | 109.5° |
C15 | C16 | H32 | 109.3° | 109.4° |
C15 | C16 | H33 | 109.3° | 109.5° |
C15 | C01 | C02 | 110.1° | 109.4° |
C01 | C15 | H1 | 109.3° | 109.5° |
C01 | C15 | H2 | 109.3° | 109.5° |
C15 | C01 | H3 | 109.3° | 109.5° |
C15 | C01 | H4 | 109.3° | 109.5° |
C01 | C02 | C03 | 110.5° | 109.5° |
C02 | C01 | H3 | 109.3° | 109.5° |
C02 | C01 | H4 | 109.3° | 109.4° |
C01 | C02 | H5 | 109.2° | 109.5° |
C01 | C02 | H6 | 109.2° | 109.4° |
C02 | C03 | C04 | 109.7° | 109.4° |
C03 | C02 | H5 | 109.2° | 109.5° |
C03 | C02 | H6 | 109.2° | 109.5° |
C02 | C03 | H7 | 109.4° | 109.5° |
C02 | C03 | H8 | 109.4° | 109.5° |
C03 | C04 | C05 | 111.3° | 109.5° |
C04 | C03 | H7 | 109.4° | 109.4° |
C04 | C03 | H8 | 109.4° | 109.5° |
C03 | C04 | H9 | 109.0° | 109.4° |
C03 | C04 | H10 | 109.0° | 109.5° |
C04 | C05 | C06 | 110.1° | 109.4° |
C05 | C04 | H9 | 109.0° | 109.4° |
C05 | C04 | H10 | 109.0° | 109.5° |
C04 | C05 | H11 | 109.3° | 109.4° |
C04 | C05 | H12 | 109.3° | 109.5° |
C05 | C06 | C07 | 111.4° | 109.4° |
C06 | C05 | H11 | 109.3° | 109.5° |
C06 | C05 | H12 | 109.3° | 109.5° |
C05 | C06 | H13 | 109.0° | 109.5° |
C05 | C06 | H14 | 109.0° | 109.5° |
C06 | C07 | C08 | 109.4° | 109.4° |
C07 | C06 | H13 | 109.0° | 109.5° |
C07 | C06 | H14 | 109.0° | 109.4° |
C06 | C07 | H15 | 109.5° | 109.5° |
C06 | C07 | H16 | 109.5° | 109.5° |
C07 | C08 | C09 | 111.1° | 109.5° |
C08 | C07 | H15 | 109.5° | 109.5° |
C08 | C07 | H16 | 109.5° | 109.4° |
C07 | C08 | H17 | 109.1° | 109.5° |
C07 | C08 | H18 | 109.1° | 109.4° |
C08 | C09 | C10 | 109.9° | 109.5° |
C09 | C08 | H17 | 109.1° | 109.5° |
C09 | C08 | H18 | 109.1° | 109.5° |
C08 | C09 | H19 | 109.3° | 109.5° |
C08 | C09 | H20 | 109.3° | 109.5° |
C09 | C10 | C11 | 110.8° | 109.5° |
C10 | C09 | H19 | 109.4° | 109.5° |
C10 | C09 | H20 | 109.4° | 109.5° |
C09 | C10 | H21 | 109.1° | 109.5° |
C09 | C10 | H22 | 109.2° | 109.5° |
C10 | C11 | C13 | 109.7° | 109.5° |
C10 | C11 | C12 | 109.7° | 109.5° |
C11 | C10 | H21 | 109.1° | 109.4° |
C11 | C10 | H22 | 109.1° | 109.4° |
C10 | C11 | H23 | 109.4° | 109.5° |
C13 | C11 | C12 | 109.1° | 109.5° |
C13 | C11 | H23 | 109.5° | 109.4° |
C11 | C13 | H26 | 109.5° | 109.5° |
C11 | C13 | H27 | 109.5° | 109.5° |
C11 | C13 | H28 | 109.5° | 109.5° |
C11 | C12 | C14 | 110.4° | 109.5° |
C12 | C11 | H23 | 109.4° | 109.5° |
C11 | C12 | H24 | 109.2° | 109.5° |
C11 | C12 | H25 | 109.2° | 109.5° |
C14 | C12 | H24 | 109.3° | 109.4° |
C14 | C12 | H25 | 109.2° | 109.5° |
C12 | C14 | H29 | 109.5° | 109.4° |
C12 | C14 | H30 | 109.5° | 109.5° |
C12 | C14 | H31 | 109.5° | 109.5° |
H1 | C15 | H2 | 109.4° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H5 | C02 | H6 | 109.5° | 109.5° |
H7 | C03 | H8 | 109.5° | 109.5° |
H9 | C04 | H10 | 109.5° | 109.5° |
H11 | C05 | H12 | 109.5° | 109.5° |
H13 | C06 | H14 | 109.4° | 109.5° |
H15 | C07 | H16 | 109.5° | 109.4° |
H17 | C08 | H18 | 109.5° | 109.5° |
H19 | C09 | H20 | 109.5° | 109.4° |
H21 | C10 | H22 | 109.5° | 109.4° |
H24 | C12 | H25 | 109.5° | 109.5° |
H26 | C13 | H27 | 109.5° | 109.4° |
H26 | C13 | H28 | 109.4° | 109.5° |
H27 | C13 | H28 | 109.5° | 109.4° |
H29 | C14 | H30 | 109.5° | 109.4° |
H29 | C14 | H31 | 109.4° | 109.5° |
H30 | C14 | H31 | 109.5° | 109.5° |
H32 | C16 | H33 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C17 | O02 | C16 | 179.8° | 179.9° |
O01 | C17 | C16 | C15 | 106.5° | 0.1° |
O01 | C17 | C16 | H32 | 133.5° | 119.9° |
O01 | C17 | C16 | H33 | 13.6° | 120.0° |
O01 | C17 | O02 | H34 | 0.0° | 0.1° |
O02 | C17 | C16 | C15 | 73.8° | 180.0° |
O02 | C17 | C16 | H32 | 46.3° | 60.0° |
O02 | C17 | C16 | H33 | 166.1° | 60.1° |
C17 | C16 | C15 | H32 | 120.1° | 120.0° |
C17 | C16 | C15 | H33 | 120.1° | 120.0° |
C17 | C16 | C15 | C01 | 158.9° | 180.0° |
C17 | C16 | C15 | H1 | 38.7° | 60.0° |
C17 | C16 | C15 | H2 | 81.0° | 60.0° |
C17 | C16 | H32 | H33 | 119.7° | 120.0° |
C16 | C17 | O02 | H34 | 179.8° | 180.0° |
C16 | C15 | C01 | H1 | 120.1° | 120.0° |
C16 | C15 | C01 | H2 | 120.1° | 120.0° |
C16 | C15 | C01 | C02 | 169.5° | 180.0° |
C16 | C15 | H1 | H2 | 119.7° | 120.0° |
C16 | C15 | C01 | H3 | 70.4° | 60.0° |
C16 | C15 | C01 | H4 | 49.4° | 60.1° |
C15 | C16 | H32 | H33 | 119.7° | 120.0° |
C15 | C01 | C02 | H3 | 120.1° | 120.0° |
C15 | C01 | C02 | H4 | 120.1° | 119.9° |
C15 | C01 | C02 | C03 | 172.4° | 180.0° |
C01 | C15 | H1 | H2 | 119.7° | 120.1° |
C15 | C01 | H3 | H4 | 119.7° | 120.0° |
C15 | C01 | C02 | H5 | 67.4° | 60.0° |
C15 | C01 | C02 | H6 | 52.3° | 60.0° |
C01 | C15 | C16 | H32 | 81.1° | 60.1° |
C01 | C15 | C16 | H33 | 38.8° | 60.0° |
C01 | C02 | C03 | H5 | 120.2° | 120.0° |
C01 | C02 | C03 | H6 | 120.1° | 120.0° |
C01 | C02 | C03 | C04 | 174.5° | 180.0° |
C02 | C01 | C15 | H1 | 49.4° | 60.0° |
C02 | C01 | C15 | H2 | 70.4° | 60.0° |
C02 | C01 | H3 | H4 | 119.7° | 120.0° |
C01 | C02 | H5 | H6 | 119.5° | 120.0° |
C01 | C02 | C03 | H7 | 54.5° | 60.0° |
C01 | C02 | C03 | H8 | 65.4° | 60.0° |
C02 | C03 | C04 | H7 | 120.0° | 119.9° |
C02 | C03 | C04 | H8 | 120.0° | 120.0° |
C02 | C03 | C04 | C05 | 177.2° | 180.0° |
C03 | C02 | C01 | H3 | 52.3° | 60.0° |
C03 | C02 | C01 | H4 | 67.5° | 60.0° |
C03 | C02 | H5 | H6 | 119.5° | 120.1° |
C02 | C03 | H7 | H8 | 119.9° | 120.0° |
C02 | C03 | C04 | H9 | 62.5° | 60.1° |
C02 | C03 | C04 | H10 | 56.9° | 60.0° |
C03 | C04 | C05 | H9 | 120.3° | 119.9° |
C03 | C04 | C05 | H10 | 120.2° | 120.1° |
C03 | C04 | C05 | C06 | 74.7° | 180.0° |
C04 | C03 | C02 | H5 | 65.3° | 60.1° |
C04 | C03 | C02 | H6 | 54.4° | 60.0° |
C04 | C03 | H7 | H8 | 119.9° | 120.1° |
C03 | C04 | H9 | H10 | 119.1° | 120.1° |
C03 | C04 | C05 | H11 | 45.4° | 60.1° |
C03 | C04 | C05 | H12 | 165.3° | 59.9° |
C04 | C05 | C06 | H11 | 120.1° | 119.9° |
C04 | C05 | C06 | H12 | 120.1° | 120.0° |
C04 | C05 | C06 | C07 | 165.7° | 180.0° |
C05 | C04 | C03 | H7 | 57.2° | 60.1° |
C05 | C04 | C03 | H8 | 62.8° | 60.0° |
C05 | C04 | H9 | H10 | 119.2° | 120.0° |
C04 | C05 | H11 | H12 | 119.7° | 120.0° |
C04 | C05 | C06 | H13 | 45.4° | 60.0° |
C04 | C05 | C06 | H14 | 73.9° | 60.0° |
C05 | C06 | C07 | H13 | 120.3° | 120.0° |
C05 | C06 | C07 | H14 | 120.3° | 120.0° |
C05 | C06 | C07 | C08 | 176.9° | 180.0° |
C06 | C05 | C04 | H9 | 165.0° | 60.0° |
C06 | C05 | C04 | H10 | 45.6° | 60.0° |
C06 | C05 | H11 | H12 | 119.7° | 120.1° |
C05 | C06 | H13 | H14 | 119.1° | 120.1° |
C05 | C06 | C07 | H15 | 56.9° | 60.0° |
C05 | C06 | C07 | H16 | 63.2° | 60.0° |
C06 | C07 | C08 | H15 | 120.0° | 120.1° |
C06 | C07 | C08 | H16 | 120.0° | 120.0° |
C06 | C07 | C08 | C09 | 177.7° | 180.0° |
C07 | C06 | C05 | H11 | 74.2° | 60.0° |
C07 | C06 | C05 | H12 | 45.7° | 60.0° |
C07 | C06 | H13 | H14 | 119.1° | 120.0° |
C06 | C07 | H15 | H16 | 120.0° | 120.0° |
C06 | C07 | C08 | H17 | 57.4° | 60.0° |
C06 | C07 | C08 | H18 | 62.1° | 60.0° |
C07 | C08 | C09 | H17 | 120.2° | 120.0° |
C07 | C08 | C09 | H18 | 120.2° | 120.0° |
C07 | C08 | C09 | C10 | 177.7° | 180.0° |
C08 | C07 | C06 | H13 | 62.8° | 60.0° |
C08 | C07 | C06 | H14 | 56.6° | 60.1° |
C08 | C07 | H15 | H16 | 120.1° | 120.0° |
C07 | C08 | H17 | H18 | 119.3° | 120.0° |
C07 | C08 | C09 | H19 | 57.7° | 60.0° |
C07 | C08 | C09 | H20 | 62.2° | 60.0° |
C08 | C09 | C10 | H19 | 120.1° | 120.0° |
C08 | C09 | C10 | H20 | 120.1° | 120.1° |
C08 | C09 | C10 | C11 | 177.9° | 180.0° |
C09 | C08 | C07 | H15 | 62.4° | 60.0° |
C09 | C08 | C07 | H16 | 57.7° | 60.0° |
C09 | C08 | H17 | H18 | 119.3° | 120.1° |
C08 | C09 | H19 | H20 | 119.8° | 120.0° |
C08 | C09 | C10 | H21 | 61.9° | 60.0° |
C08 | C09 | C10 | H22 | 57.8° | 60.0° |
C09 | C10 | C11 | H21 | 120.2° | 120.0° |
C09 | C10 | C11 | H22 | 120.2° | 120.1° |
C09 | C10 | C11 | C13 | 48.5° | 64.9° |
C09 | C10 | C11 | C12 | 168.4° | 175.0° |
C10 | C09 | C08 | H17 | 62.0° | 60.1° |
C10 | C09 | C08 | H18 | 57.5° | 60.0° |
C10 | C09 | H19 | H20 | 119.8° | 120.0° |
C09 | C10 | H21 | H22 | 119.4° | 120.1° |
C09 | C10 | C11 | H23 | 71.6° | 55.0° |
C10 | C11 | C13 | C12 | 120.2° | 120.1° |
C10 | C11 | C13 | H23 | 120.0° | 120.0° |
C10 | C11 | C12 | H23 | 120.0° | 120.0° |
C10 | C11 | C12 | C14 | 172.7° | 175.0° |
C11 | C10 | C09 | H19 | 57.9° | 60.0° |
C11 | C10 | C09 | H20 | 62.0° | 59.9° |
C11 | C10 | H21 | H22 | 119.4° | 119.9° |
C10 | C11 | C12 | H24 | 67.1° | 65.0° |
C10 | C11 | C12 | H25 | 52.6° | 55.0° |
C10 | C11 | C13 | H26 | 180.0° | 60.0° |
C10 | C11 | C13 | H27 | 60.0° | 180.0° |
C10 | C11 | C13 | H28 | 60.0° | 60.0° |
C13 | C11 | C12 | H23 | 119.8° | 120.0° |
C13 | C11 | C12 | C14 | 67.1° | 65.0° |
C13 | C11 | C10 | H21 | 71.7° | 55.1° |
C13 | C11 | C10 | H22 | 168.7° | 175.0° |
C13 | C11 | C12 | H24 | 53.1° | 55.0° |
C13 | C11 | C12 | H25 | 172.8° | 175.0° |
C11 | C13 | H26 | H27 | 120.0° | 120.0° |
C11 | C13 | H26 | H28 | 120.0° | 120.1° |
C11 | C13 | H27 | H28 | 120.0° | 120.0° |
C11 | C12 | C14 | H24 | 120.1° | 120.0° |
C11 | C12 | C14 | H25 | 120.2° | 120.0° |
C12 | C11 | C10 | H21 | 48.2° | 65.0° |
C12 | C11 | C10 | H22 | 71.4° | 54.9° |
C11 | C12 | H24 | H25 | 119.6° | 120.0° |
C12 | C11 | C13 | H26 | 59.7° | 60.0° |
C12 | C11 | C13 | H27 | 179.8° | 60.0° |
C12 | C11 | C13 | H28 | 60.2° | 180.0° |
C11 | C12 | C14 | H29 | 180.0° | 60.0° |
C11 | C12 | C14 | H30 | 60.0° | 60.0° |
C11 | C12 | C14 | H31 | 60.0° | 180.0° |
C14 | C12 | C11 | H23 | 52.7° | 55.0° |
C14 | C12 | H24 | H25 | 119.6° | 120.0° |
C12 | C14 | H29 | H30 | 120.0° | 120.0° |
C12 | C14 | H29 | H31 | 120.0° | 120.0° |
C12 | C14 | H30 | H31 | 120.0° | 120.0° |
H1 | C15 | C01 | H3 | 169.5° | 60.0° |
H1 | C15 | C01 | H4 | 70.7° | 180.0° |
H1 | C15 | C16 | H32 | 158.8° | 180.0° |
H1 | C15 | C16 | H33 | 81.4° | 60.0° |
H2 | C15 | C01 | H3 | 49.7° | 180.0° |
H2 | C15 | C01 | H4 | 169.5° | 59.9° |
H2 | C15 | C16 | H32 | 39.1° | 59.9° |
H2 | C15 | C16 | H33 | 158.9° | 180.0° |
H3 | C01 | C02 | H5 | 172.5° | 180.0° |
H3 | C01 | C02 | H6 | 67.8° | 60.0° |
H4 | C01 | C02 | H5 | 52.7° | 59.9° |
H4 | C01 | C02 | H6 | 172.4° | 180.0° |
H5 | C02 | C03 | H7 | 174.7° | NaN° |
H5 | C02 | C03 | H8 | 54.7° | 60.0° |
H6 | C02 | C03 | H7 | 65.6° | 59.9° |
H6 | C02 | C03 | H8 | 174.4° | 180.0° |
H7 | C03 | C04 | H9 | 177.5° | NaN° |
H7 | C03 | C04 | H10 | 63.1° | 59.9° |
H8 | C03 | C04 | H9 | 57.5° | 59.9° |
H8 | C03 | C04 | H10 | 177.0° | NaN° |
H9 | C04 | C05 | H11 | 74.9° | 180.0° |
H9 | C04 | C05 | H12 | 45.0° | 60.0° |
H10 | C04 | C05 | H11 | 165.7° | 60.0° |
H10 | C04 | C05 | H12 | 74.5° | 180.0° |
H11 | C05 | C06 | H13 | 165.5° | 180.0° |
H11 | C05 | C06 | H14 | 46.1° | 59.9° |
H12 | C05 | C06 | H13 | 74.6° | 60.0° |
H12 | C05 | C06 | H14 | 166.0° | 179.9° |
H13 | C06 | C07 | H15 | 177.2° | 180.0° |
H13 | C06 | C07 | H16 | 57.2° | 60.0° |
H14 | C06 | C07 | H15 | 63.4° | 60.0° |
H14 | C06 | C07 | H16 | 176.5° | 180.0° |
H15 | C07 | C08 | H17 | 177.4° | 179.9° |
H15 | C07 | C08 | H18 | 57.9° | 60.0° |
H16 | C07 | C08 | H17 | 62.5° | 60.0° |
H16 | C07 | C08 | H18 | 177.9° | 180.0° |
H17 | C08 | C09 | H19 | 177.9° | 180.0° |
H17 | C08 | C09 | H20 | 58.0° | 60.0° |
H18 | C08 | C09 | H19 | 62.6° | 60.0° |
H18 | C08 | C09 | H20 | 177.6° | 180.0° |
H19 | C09 | C10 | H21 | 178.1° | 180.0° |
H19 | C09 | C10 | H22 | 62.3° | 60.0° |
H20 | C09 | C10 | H21 | 58.2° | 60.0° |
H20 | C09 | C10 | H22 | 177.8° | 180.0° |
H21 | C10 | C11 | H23 | 168.2° | 175.0° |
H22 | C10 | C11 | H23 | 48.6° | 65.1° |
H23 | C11 | C12 | H24 | 172.9° | 175.0° |
H23 | C11 | C12 | H25 | 67.4° | 65.0° |
H23 | C11 | C13 | H26 | 60.0° | 180.0° |
H23 | C11 | C13 | H27 | 60.0° | 60.0° |
H23 | C11 | C13 | H28 | 179.9° | 60.0° |
H24 | C12 | C14 | H29 | 59.9° | 180.0° |
H24 | C12 | C14 | H30 | 179.9° | 60.0° |
H24 | C12 | C14 | H31 | 60.1° | 60.0° |
H25 | C12 | C14 | H29 | 59.8° | 60.0° |
H25 | C12 | C14 | H30 | 60.2° | 180.0° |
H25 | C12 | C14 | H31 | 179.8° | 60.0° |
H26 | C13 | H27 | H28 | 119.9° | 119.9° |
H29 | C14 | H30 | H31 | 120.0° | 120.0° |