A1D7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | O13 | doub | 1.21Å | 1.18Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C03 | O14 | doub | 1.21Å | 1.18Å | |
| 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 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | O13 | 120.5° | 120.0° |
| C01 | C02 | C03 | 108.8° | 109.5° |
| C02 | C01 | H5 | 119.8° | 120.0° |
| C01 | C02 | H6 | 109.6° | 109.5° |
| C01 | C02 | H7 | 109.6° | 109.5° |
| O13 | C01 | H5 | 119.8° | 120.0° |
| C02 | C03 | C04 | 120.9° | 120.0° |
| C02 | C03 | O14 | 118.9° | 120.0° |
| C03 | C02 | H6 | 109.6° | 109.5° |
| C03 | C02 | H7 | 109.6° | 109.4° |
| C04 | C03 | O14 | 120.2° | 120.0° |
| C03 | C04 | C05 | 110.4° | 109.5° |
| C03 | C04 | H8 | 109.3° | 109.4° |
| C03 | C04 | H9 | 109.2° | 109.5° |
| C04 | C05 | C06 | 111.2° | 109.5° |
| C05 | C04 | H8 | 109.2° | 109.5° |
| C05 | C04 | H9 | 109.2° | 109.5° |
| C04 | C05 | H10 | 109.1° | 109.5° |
| C04 | C05 | H11 | 109.1° | 109.5° |
| C05 | C06 | C07 | 110.9° | 109.5° |
| C06 | C05 | H10 | 109.0° | 109.4° |
| C06 | C05 | H11 | 109.1° | 109.4° |
| C05 | C06 | H12 | 109.1° | 109.4° |
| C05 | C06 | H13 | 109.1° | 109.4° |
| C06 | C07 | C08 | 109.7° | 109.5° |
| C07 | C06 | H12 | 109.1° | 109.5° |
| C07 | C06 | H13 | 109.1° | 109.5° |
| C06 | C07 | H14 | 109.4° | 109.5° |
| C06 | C07 | H15 | 109.4° | 109.5° |
| C07 | C08 | C09 | 110.0° | 109.5° |
| C08 | C07 | H14 | 109.4° | 109.4° |
| C08 | C07 | H15 | 109.4° | 109.5° |
| C07 | C08 | H16 | 109.3° | 109.5° |
| C07 | C08 | H17 | 109.3° | 109.5° |
| C08 | C09 | C10 | 109.6° | 109.5° |
| C09 | C08 | H16 | 109.3° | 109.5° |
| C09 | C08 | H17 | 109.3° | 109.5° |
| C08 | C09 | H18 | 109.4° | 109.5° |
| C08 | C09 | H19 | 109.4° | 109.4° |
| C09 | C10 | C11 | 109.3° | 109.4° |
| C09 | C10 | H1 | 109.5° | 109.4° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C10 | C09 | H18 | 109.4° | 109.5° |
| C10 | C09 | H19 | 109.5° | 109.5° |
| C10 | C11 | C12 | 110.0° | 109.4° |
| C11 | C10 | H1 | 109.5° | 109.5° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.3° | 109.5° |
| C10 | C11 | H21 | 109.3° | 109.5° |
| C11 | C12 | C15 | 109.7° | 109.4° |
| C12 | C11 | H20 | 109.4° | 109.5° |
| C12 | C11 | H21 | 109.3° | 109.5° |
| C11 | C12 | H22 | 109.4° | 109.5° |
| C11 | C12 | H23 | 109.4° | 109.5° |
| C12 | C15 | C16 | 109.5° | 109.4° |
| C12 | C15 | H3 | 109.5° | 109.5° |
| C12 | C15 | H4 | 109.4° | 109.5° |
| C15 | C12 | H22 | 109.4° | 109.5° |
| C15 | C12 | H23 | 109.4° | 109.5° |
| C16 | C15 | H3 | 109.5° | 109.5° |
| C16 | C15 | H4 | 109.5° | 109.5° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.4° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H26 | 109.4° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | O13 | H5 | 180.0° | 180.0° |
| C01 | C02 | C03 | H6 | 119.9° | 120.0° |
| C01 | C02 | C03 | H7 | 119.9° | 120.0° |
| C01 | C02 | C03 | C04 | 79.1° | 180.0° |
| C01 | C02 | C03 | O14 | 100.2° | 0.0° |
| C01 | C02 | H6 | H7 | 120.3° | 120.0° |
| O13 | C01 | C02 | C03 | 97.6° | 125.0° |
| O13 | C01 | C02 | H6 | 142.5° | 115.0° |
| O13 | C01 | C02 | H7 | 22.3° | 5.0° |
| C02 | C03 | C04 | O14 | 179.3° | 179.9° |
| C02 | C03 | C04 | C05 | 91.2° | 180.0° |
| C03 | C02 | C01 | H5 | 82.4° | 55.0° |
| C03 | C02 | H6 | H7 | 120.3° | 120.0° |
| C02 | C03 | C04 | H8 | 29.0° | 60.0° |
| C02 | C03 | C04 | H9 | 148.7° | 60.0° |
| C03 | C04 | C05 | H8 | 120.1° | 119.9° |
| C03 | C04 | C05 | H9 | 120.1° | 120.0° |
| C03 | C04 | C05 | C06 | 137.5° | 180.0° |
| C04 | C03 | C02 | H6 | 40.7° | 60.0° |
| C04 | C03 | C02 | H7 | 161.0° | 60.0° |
| C03 | C04 | H8 | H9 | 119.6° | 120.0° |
| C03 | C04 | C05 | H10 | 102.2° | 60.0° |
| C03 | C04 | C05 | H11 | 17.2° | 60.0° |
| O14 | C03 | C04 | C05 | 88.2° | 0.1° |
| O14 | C03 | C02 | H6 | 139.9° | 120.0° |
| O14 | C03 | C02 | H7 | 19.7° | 120.0° |
| O14 | C03 | C04 | H8 | 151.7° | 120.0° |
| O14 | C03 | C04 | H9 | 32.0° | 120.0° |
| C04 | C05 | C06 | H10 | 120.3° | 120.1° |
| C04 | C05 | C06 | H11 | 120.3° | 120.0° |
| C04 | C05 | C06 | C07 | 85.4° | 180.0° |
| C05 | C04 | H8 | H9 | 119.6° | 120.0° |
| C04 | C05 | H10 | H11 | 119.2° | 120.0° |
| C04 | C05 | C06 | H12 | 154.4° | 59.9° |
| C04 | C05 | C06 | H13 | 34.8° | 60.0° |
| C05 | C06 | C07 | H12 | 120.2° | 120.0° |
| C05 | C06 | C07 | H13 | 120.2° | 120.0° |
| C05 | C06 | C07 | C08 | 121.5° | 180.0° |
| C06 | C05 | C04 | H8 | 17.4° | 60.1° |
| C06 | C05 | C04 | H9 | 102.4° | 60.0° |
| C06 | C05 | H10 | H11 | 119.2° | 119.9° |
| C05 | C06 | H12 | H13 | 119.4° | 119.9° |
| C05 | C06 | C07 | H14 | 1.5° | 60.0° |
| C05 | C06 | C07 | H15 | 118.4° | 60.0° |
| C06 | C07 | C08 | H14 | 120.0° | 120.0° |
| C06 | C07 | C08 | H15 | 120.1° | 120.0° |
| C06 | C07 | C08 | C09 | 102.3° | 180.0° |
| C07 | C06 | C05 | H10 | 34.8° | 59.9° |
| C07 | C06 | C05 | H11 | 154.3° | 60.0° |
| C07 | C06 | H12 | H13 | 119.4° | 120.0° |
| C06 | C07 | H14 | H15 | 119.9° | 120.0° |
| C06 | C07 | C08 | H16 | 137.7° | 60.0° |
| C06 | C07 | C08 | H17 | 17.8° | 60.0° |
| C07 | C08 | C09 | H16 | 120.1° | 120.0° |
| C07 | C08 | C09 | H17 | 120.1° | 120.0° |
| C07 | C08 | C09 | C10 | 175.6° | 180.0° |
| C08 | C07 | C06 | H12 | 118.3° | 60.0° |
| C08 | C07 | C06 | H13 | 1.3° | 60.0° |
| C08 | C07 | H14 | H15 | 119.9° | 120.0° |
| C07 | C08 | H16 | H17 | 119.8° | 120.0° |
| C07 | C08 | C09 | H18 | 55.6° | 60.0° |
| C07 | C08 | C09 | H19 | 64.4° | 60.0° |
| C08 | C09 | C10 | H18 | 120.0° | 120.0° |
| C08 | C09 | C10 | H19 | 120.0° | 119.9° |
| C08 | C09 | C10 | C11 | 129.6° | 180.0° |
| C08 | C09 | C10 | H1 | 9.6° | 60.1° |
| C08 | C09 | C10 | H2 | 110.4° | 60.0° |
| C09 | C08 | C07 | H14 | 17.8° | 60.0° |
| C09 | C08 | C07 | H15 | 137.7° | 60.0° |
| C09 | C08 | H16 | H17 | 119.8° | 120.0° |
| C08 | C09 | H18 | H19 | 119.9° | 120.0° |
| C09 | C10 | C11 | H1 | 120.0° | 119.9° |
| C09 | C10 | C11 | H2 | 120.0° | 120.0° |
| C09 | C10 | C11 | C12 | 161.1° | 180.0° |
| C09 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C09 | C08 | H16 | 64.3° | 60.0° |
| C10 | C09 | C08 | H17 | 55.6° | 59.9° |
| C10 | C09 | H18 | H19 | 120.0° | 120.0° |
| C09 | C10 | C11 | H20 | 41.0° | 60.1° |
| C09 | C10 | C11 | H21 | 78.8° | 60.0° |
| C10 | C11 | C12 | H20 | 120.1° | 120.0° |
| C10 | C11 | C12 | H21 | 120.1° | 120.0° |
| C10 | C11 | C12 | C15 | 69.0° | 180.0° |
| C11 | C10 | H1 | H2 | 120.1° | 120.1° |
| C11 | C10 | C09 | H18 | 110.4° | 60.0° |
| C11 | C10 | C09 | H19 | 9.6° | 60.1° |
| C10 | C11 | H20 | H21 | 119.7° | 120.1° |
| C10 | C11 | C12 | H22 | 51.0° | 60.0° |
| C10 | C11 | C12 | H23 | 171.0° | 60.0° |
| C11 | C12 | C15 | H22 | 120.0° | 120.0° |
| C11 | C12 | C15 | H23 | 120.0° | 120.0° |
| C11 | C12 | C15 | C16 | 152.5° | 180.0° |
| C12 | C11 | C10 | H1 | 78.9° | 60.1° |
| C12 | C11 | C10 | H2 | 41.1° | 60.0° |
| C11 | C12 | C15 | H3 | 32.5° | 60.0° |
| C11 | C12 | C15 | H4 | 87.5° | 60.0° |
| C12 | C11 | H20 | H21 | 119.7° | 120.0° |
| C11 | C12 | H22 | H23 | 119.9° | 120.1° |
| C12 | C15 | C16 | H3 | 120.0° | 120.0° |
| C12 | C15 | C16 | H4 | 120.0° | 120.0° |
| C12 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | C12 | C11 | H20 | 170.9° | 60.0° |
| C15 | C12 | C11 | H21 | 51.1° | 60.0° |
| C15 | C12 | H22 | H23 | 119.9° | 120.0° |
| C12 | C15 | C16 | H24 | 180.0° | 60.0° |
| C12 | C15 | C16 | H25 | 60.0° | 60.0° |
| C12 | C15 | C16 | H26 | 60.0° | 180.0° |
| C16 | C15 | H3 | H4 | 120.0° | 120.0° |
| C16 | C15 | C12 | H22 | 87.4° | 60.0° |
| C16 | C15 | C12 | H23 | 32.5° | 60.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H26 | 120.0° | 119.9° |
| H1 | C10 | C09 | H18 | 129.6° | 60.0° |
| H1 | C10 | C09 | H19 | 110.4° | 180.0° |
| H1 | C10 | C11 | H20 | 161.0° | 180.0° |
| H1 | C10 | C11 | H21 | 41.2° | 59.9° |
| H2 | C10 | C09 | H18 | 9.6° | NaN° |
| H2 | C10 | C09 | H19 | 129.6° | 59.9° |
| H2 | C10 | C11 | H20 | 79.0° | 60.0° |
| H2 | C10 | C11 | H21 | 161.2° | 180.0° |
| H3 | C15 | C12 | H22 | 152.6° | 60.0° |
| H3 | C15 | C12 | H23 | 87.5° | 180.0° |
| H3 | C15 | C16 | H24 | 60.0° | 180.0° |
| H3 | C15 | C16 | H25 | NaN° | 60.0° |
| H3 | C15 | C16 | H26 | 60.0° | 60.0° |
| H4 | C15 | C12 | H22 | 32.6° | 180.0° |
| H4 | C15 | C12 | H23 | 152.5° | 60.0° |
| H4 | C15 | C16 | H24 | 60.0° | 60.0° |
| H4 | C15 | C16 | H25 | 60.0° | 180.0° |
| H4 | C15 | C16 | H26 | 180.0° | 60.1° |
| H5 | C01 | C02 | H6 | 37.5° | 65.0° |
| H5 | C01 | C02 | H7 | 157.7° | 175.0° |
| H8 | C04 | C05 | H10 | 137.6° | 179.9° |
| H8 | C04 | C05 | H11 | 102.9° | 59.9° |
| H9 | C04 | C05 | H10 | 17.9° | 60.0° |
| H9 | C04 | C05 | H11 | 137.4° | 180.0° |
| H10 | C05 | C06 | H12 | 85.4° | 180.0° |
| H10 | C05 | C06 | H13 | 155.0° | 60.0° |
| H11 | C05 | C06 | H12 | 34.1° | 60.0° |
| H11 | C05 | C06 | H13 | 85.5° | 180.0° |
| H12 | C06 | C07 | H14 | 121.7° | 180.0° |
| H12 | C06 | C07 | H15 | 1.8° | 60.0° |
| H13 | C06 | C07 | H14 | 118.7° | 60.0° |
| H13 | C06 | C07 | H15 | 121.4° | 180.0° |
| H14 | C07 | C08 | H16 | 102.3° | 180.0° |
| H14 | C07 | C08 | H17 | 137.8° | 60.0° |
| H15 | C07 | C08 | H16 | 17.6° | 60.0° |
| H15 | C07 | C08 | H17 | 102.3° | 180.0° |
| H16 | C08 | C09 | H18 | 175.7° | 60.1° |
| H16 | C08 | C09 | H19 | 55.7° | 179.9° |
| H17 | C08 | C09 | H18 | 64.5° | 180.0° |
| H17 | C08 | C09 | H19 | 175.6° | 60.0° |
| H20 | C11 | C12 | H22 | 69.1° | 60.0° |
| H20 | C11 | C12 | H23 | 50.9° | 180.0° |
| H21 | C11 | C12 | H22 | 171.1° | 180.0° |
| H21 | C11 | C12 | H23 | 68.9° | 60.0° |
| H24 | C16 | H25 | H26 | 119.9° | 120.0° |
