BMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | doub | 1.21Å | 1.26Å | |
| C01 | O01 | sing | 1.34Å | 1.26Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| 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 | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C02 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.09Å | 1.10Å | |
| C05 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H22 | sing | 1.09Å | 1.10Å | |
| C06 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C09 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| O01 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | O01 | 121.0° | 120.0° |
| O02 | C01 | C02 | 119.4° | 120.0° |
| O01 | C01 | C02 | 119.6° | 120.0° |
| C01 | O01 | H30 | 109.5° | 117.0° |
| C01 | C02 | C03 | 111.7° | 109.5° |
| C01 | C02 | H14 | 108.9° | 109.5° |
| C01 | C02 | H15 | 108.9° | 109.4° |
| C02 | C03 | C04 | 112.0° | 109.4° |
| C03 | C02 | H14 | 108.9° | 109.5° |
| C03 | C02 | H15 | 108.9° | 109.5° |
| C02 | C03 | H16 | 108.8° | 109.5° |
| C02 | C03 | H17 | 108.8° | 109.5° |
| C03 | C04 | C05 | 112.1° | 109.5° |
| C04 | C03 | H16 | 108.8° | 109.4° |
| C04 | C03 | H17 | 108.8° | 109.5° |
| C03 | C04 | H18 | 108.8° | 109.5° |
| C03 | C04 | H19 | 108.8° | 109.5° |
| C04 | C05 | C06 | 112.2° | 109.5° |
| C05 | C04 | H18 | 108.8° | 109.4° |
| C05 | C04 | H19 | 108.8° | 109.4° |
| C04 | C05 | H20 | 108.8° | 109.5° |
| C04 | C05 | H21 | 108.8° | 109.5° |
| C05 | C06 | C07 | 112.0° | 109.5° |
| C06 | C05 | H20 | 108.8° | 109.5° |
| C06 | C05 | H21 | 108.8° | 109.4° |
| C05 | C06 | H22 | 108.9° | 109.5° |
| C05 | C06 | H23 | 108.8° | 109.5° |
| C06 | C07 | C08 | 112.8° | 109.5° |
| C07 | C06 | H22 | 108.8° | 109.4° |
| C07 | C06 | H23 | 108.8° | 109.4° |
| C06 | C07 | H24 | 108.6° | 109.5° |
| C06 | C07 | H25 | 108.6° | 109.4° |
| C07 | C08 | C09 | 112.9° | 109.5° |
| C08 | C07 | H24 | 108.7° | 109.4° |
| C08 | C07 | H25 | 108.6° | 109.5° |
| C07 | C08 | H26 | 108.6° | 109.5° |
| C07 | C08 | H27 | 108.6° | 109.5° |
| C08 | C09 | C10 | 112.4° | 109.5° |
| C09 | C08 | H26 | 108.6° | 109.4° |
| C09 | C08 | H27 | 108.6° | 109.4° |
| C08 | C09 | H28 | 108.7° | 109.4° |
| C08 | C09 | H29 | 108.7° | 109.5° |
| C09 | C10 | C11 | 112.4° | 109.5° |
| C09 | C10 | H1 | 108.7° | 109.5° |
| C09 | C10 | H2 | 108.7° | 109.5° |
| C10 | C09 | H28 | 108.8° | 109.5° |
| C10 | C09 | H29 | 108.7° | 109.5° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C11 | C10 | H1 | 108.8° | 109.4° |
| C11 | C10 | H2 | 108.7° | 109.5° |
| C10 | C11 | H3 | 109.0° | 109.5° |
| C10 | C11 | H4 | 109.0° | 109.4° |
| C11 | C12 | C13 | 109.2° | 109.4° |
| C11 | C12 | C14 | 109.5° | 109.5° |
| C12 | C11 | H3 | 109.0° | 109.4° |
| C12 | C11 | H4 | 109.0° | 109.5° |
| C11 | C12 | H5 | 109.7° | 109.5° |
| C13 | C12 | C14 | 109.4° | 109.5° |
| C13 | C12 | H5 | 109.6° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.4° |
| C12 | C14 | C15 | 112.2° | 109.5° |
| C14 | C12 | H5 | 109.5° | 109.5° |
| C12 | C14 | H9 | 108.8° | 109.5° |
| C12 | C14 | H10 | 108.8° | 109.5° |
| C15 | C14 | H9 | 108.8° | 109.5° |
| C15 | C14 | H10 | 108.8° | 109.4° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.4° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C02 | H15 | 109.5° | 109.5° |
| H16 | C03 | H17 | 109.5° | 109.5° |
| H18 | C04 | H19 | 109.4° | 109.5° |
| H20 | C05 | H21 | 109.5° | 109.5° |
| H22 | C06 | H23 | 109.5° | 109.5° |
| H24 | C07 | H25 | 109.4° | 109.5° |
| H26 | C08 | H27 | 109.5° | 109.5° |
| H28 | C09 | H29 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | O01 | C02 | 179.9° | 180.0° |
| O02 | C01 | C02 | C03 | 91.0° | 0.0° |
| O02 | C01 | C02 | H14 | 148.6° | 120.0° |
| O02 | C01 | C02 | H15 | 29.3° | 120.0° |
| O02 | C01 | O01 | H30 | 0.0° | 0.0° |
| O01 | C01 | C02 | C03 | 88.8° | 180.0° |
| O01 | C01 | C02 | H14 | 31.5° | 60.0° |
| O01 | C01 | C02 | H15 | 150.9° | 60.0° |
| C01 | C02 | C03 | H14 | 120.3° | 120.0° |
| C01 | C02 | C03 | H15 | 120.3° | 120.0° |
| C01 | C02 | C03 | C04 | 171.1° | 180.0° |
| C01 | C02 | H14 | H15 | 119.0° | 120.0° |
| C01 | C02 | C03 | H16 | 50.7° | 60.0° |
| C01 | C02 | C03 | H17 | 68.6° | 60.0° |
| C02 | C01 | O01 | H30 | 179.8° | 180.0° |
| C02 | C03 | C04 | H16 | 120.4° | 120.0° |
| C02 | C03 | C04 | H17 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 178.8° | 180.0° |
| C03 | C02 | H14 | H15 | 119.0° | 120.1° |
| C02 | C03 | H16 | H17 | 118.8° | 120.1° |
| C02 | C03 | C04 | H18 | 60.8° | 60.1° |
| C02 | C03 | C04 | H19 | 58.4° | 60.0° |
| C03 | C04 | C05 | H18 | 120.4° | 120.0° |
| C03 | C04 | C05 | H19 | 120.4° | 120.0° |
| C03 | C04 | C05 | C06 | 178.6° | 180.0° |
| C04 | C03 | C02 | H14 | 68.6° | 60.0° |
| C04 | C03 | C02 | H15 | 50.8° | 60.0° |
| C04 | C03 | H16 | H17 | 118.8° | 120.0° |
| C03 | C04 | H18 | H19 | 118.8° | 120.1° |
| C03 | C04 | C05 | H20 | 58.2° | 60.0° |
| C03 | C04 | C05 | H21 | 61.0° | 60.0° |
| C04 | C05 | C06 | H20 | 120.4° | 120.0° |
| C04 | C05 | C06 | H21 | 120.4° | 120.0° |
| C04 | C05 | C06 | C07 | 176.0° | 180.0° |
| C05 | C04 | C03 | H16 | 58.4° | 60.0° |
| C05 | C04 | C03 | H17 | 60.8° | 60.0° |
| C05 | C04 | H18 | H19 | 118.8° | 120.0° |
| C04 | C05 | H20 | H21 | 118.8° | 120.0° |
| C04 | C05 | C06 | H22 | 63.7° | 60.0° |
| C04 | C05 | C06 | H23 | 55.6° | 60.0° |
| C05 | C06 | C07 | H22 | 120.4° | 120.1° |
| C05 | C06 | C07 | H23 | 120.4° | 120.0° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C06 | C05 | C04 | H18 | 61.0° | 60.0° |
| C06 | C05 | C04 | H19 | 58.2° | 60.0° |
| C06 | C05 | H20 | H21 | 118.8° | 119.9° |
| C05 | C06 | H22 | H23 | 118.9° | 120.0° |
| C05 | C06 | C07 | H24 | 59.0° | 60.0° |
| C05 | C06 | C07 | H25 | 59.9° | 60.0° |
| C06 | C07 | C08 | H24 | 120.5° | 120.0° |
| C06 | C07 | C08 | H25 | 120.5° | 120.0° |
| C06 | C07 | C08 | C09 | 59.7° | 180.0° |
| C07 | C06 | C05 | H20 | 55.6° | 60.0° |
| C07 | C06 | C05 | H21 | 63.6° | 60.0° |
| C07 | C06 | H22 | H23 | 118.9° | 119.9° |
| C06 | C07 | H24 | H25 | 118.4° | 120.0° |
| C06 | C07 | C08 | H26 | 60.8° | 60.1° |
| C06 | C07 | C08 | H27 | 179.8° | 60.0° |
| C07 | C08 | C09 | H26 | 120.5° | 120.0° |
| C07 | C08 | C09 | H27 | 120.5° | 120.0° |
| C07 | C08 | C09 | C10 | 159.7° | 180.0° |
| C08 | C07 | C06 | H22 | 60.1° | 60.0° |
| C08 | C07 | C06 | H23 | 59.2° | 60.0° |
| C08 | C07 | H24 | H25 | 118.5° | 120.0° |
| C07 | C08 | H26 | H27 | 118.4° | 120.1° |
| C07 | C08 | C09 | H28 | 39.2° | 60.0° |
| C07 | C08 | C09 | H29 | 79.8° | 60.0° |
| C08 | C09 | C10 | H28 | 120.5° | 120.0° |
| C08 | C09 | C10 | H29 | 120.5° | 120.0° |
| C08 | C09 | C10 | C11 | 172.8° | NaN° |
| C08 | C09 | C10 | H1 | 52.4° | 60.0° |
| C08 | C09 | C10 | H2 | 66.8° | 60.0° |
| C09 | C08 | C07 | H24 | 179.7° | 60.0° |
| C09 | C08 | C07 | H25 | 60.8° | 60.0° |
| C09 | C08 | H26 | H27 | 118.4° | 120.0° |
| C08 | C09 | H28 | H29 | 118.6° | 120.0° |
| C09 | C10 | C11 | H1 | 120.4° | 120.0° |
| C09 | C10 | C11 | H2 | 120.4° | 120.0° |
| C09 | C10 | C11 | C12 | 178.3° | 180.0° |
| C09 | C10 | H1 | H2 | 118.7° | 120.0° |
| C09 | C10 | C11 | H3 | 58.0° | 60.0° |
| C09 | C10 | C11 | H4 | 61.4° | 60.0° |
| C10 | C09 | C08 | H26 | 79.8° | 60.0° |
| C10 | C09 | C08 | H27 | 39.2° | 60.0° |
| C10 | C09 | H28 | H29 | 118.6° | 120.0° |
| C10 | C11 | C12 | H3 | 120.3° | 120.0° |
| C10 | C11 | C12 | H4 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 77.4° | 65.0° |
| C10 | C11 | C12 | C14 | 162.8° | 175.0° |
| C11 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C11 | H3 | H4 | 119.1° | 120.0° |
| C10 | C11 | C12 | H5 | 42.6° | 55.0° |
| C11 | C10 | C09 | H28 | 66.7° | 60.0° |
| C11 | C10 | C09 | H29 | 52.4° | 60.0° |
| C11 | C12 | C13 | C14 | 119.8° | 120.0° |
| C11 | C12 | C13 | H5 | 120.1° | 120.0° |
| C11 | C12 | C14 | H5 | 120.3° | 120.0° |
| C11 | C12 | C14 | C15 | 171.3° | 175.0° |
| C12 | C11 | C10 | H1 | 61.3° | 60.0° |
| C12 | C11 | C10 | H2 | 57.9° | 60.0° |
| C12 | C11 | H3 | H4 | 119.1° | 120.0° |
| C11 | C12 | C13 | H6 | 180.0° | 60.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| C11 | C12 | C13 | H8 | 60.0° | 180.0° |
| C11 | C12 | C14 | H9 | 68.2° | 55.0° |
| C11 | C12 | C14 | H10 | 50.9° | 65.0° |
| C13 | C12 | C14 | H5 | 120.1° | 120.0° |
| C13 | C12 | C14 | C15 | 51.7° | 65.0° |
| C13 | C12 | C11 | H3 | 162.3° | 175.0° |
| C13 | C12 | C11 | H4 | 42.9° | 55.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.1° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 119.9° |
| C13 | C12 | C14 | H9 | 172.1° | 175.0° |
| C13 | C12 | C14 | H10 | 68.7° | 55.0° |
| C12 | C14 | C15 | H9 | 120.4° | 120.0° |
| C12 | C14 | C15 | H10 | 120.4° | 120.0° |
| C14 | C12 | C11 | H3 | 42.5° | 55.0° |
| C14 | C12 | C11 | H4 | 76.8° | 65.0° |
| C14 | C12 | C13 | H6 | 60.2° | 60.0° |
| C14 | C12 | C13 | H7 | 59.8° | 180.0° |
| C14 | C12 | C13 | H8 | 179.8° | 60.1° |
| C12 | C14 | H9 | H10 | 118.7° | 120.0° |
| C12 | C14 | C15 | H11 | 180.0° | 60.0° |
| C12 | C14 | C15 | H12 | 60.0° | 60.0° |
| C12 | C14 | C15 | H13 | 60.0° | 180.0° |
| C15 | C14 | C12 | H5 | 68.4° | 55.0° |
| C15 | C14 | H9 | H10 | 118.7° | 120.0° |
| C14 | C15 | H11 | H12 | 120.0° | 120.0° |
| C14 | C15 | H11 | H13 | 120.0° | 120.0° |
| C14 | C15 | H12 | H13 | 120.0° | 120.0° |
| H1 | C10 | C11 | H3 | 178.4° | 60.0° |
| H1 | C10 | C11 | H4 | 59.1° | 180.0° |
| H1 | C10 | C09 | H28 | 172.8° | 180.0° |
| H1 | C10 | C09 | H29 | 68.1° | 60.0° |
| H2 | C10 | C11 | H3 | 62.4° | 180.0° |
| H2 | C10 | C11 | H4 | 178.2° | 60.0° |
| H2 | C10 | C09 | H28 | 53.7° | 60.0° |
| H2 | C10 | C09 | H29 | 172.8° | 180.0° |
| H3 | C11 | C12 | H5 | 77.7° | 65.0° |
| H4 | C11 | C12 | H5 | 163.0° | 175.0° |
| H5 | C12 | C13 | H6 | 59.9° | 180.0° |
| H5 | C12 | C13 | H7 | 179.9° | 60.0° |
| H5 | C12 | C13 | H8 | 60.1° | 60.0° |
| H5 | C12 | C14 | H9 | 52.1° | 65.0° |
| H5 | C12 | C14 | H10 | 171.2° | 175.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C14 | C15 | H11 | 59.6° | 180.0° |
| H9 | C14 | C15 | H12 | 179.6° | 60.1° |
| H9 | C14 | C15 | H13 | 60.4° | 60.0° |
| H10 | C14 | C15 | H11 | 59.6° | 60.0° |
| H10 | C14 | C15 | H12 | 60.4° | 180.0° |
| H10 | C14 | C15 | H13 | 179.6° | 60.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C02 | C03 | H16 | 171.1° | 180.0° |
| H14 | C02 | C03 | H17 | 51.8° | 60.0° |
| H15 | C02 | C03 | H16 | 69.6° | 60.0° |
| H15 | C02 | C03 | H17 | 171.1° | 180.0° |
| H16 | C03 | C04 | H18 | 178.8° | 179.9° |
| H16 | C03 | C04 | H19 | 62.0° | 60.0° |
| H17 | C03 | C04 | H18 | 59.6° | 60.0° |
| H17 | C03 | C04 | H19 | 178.8° | 180.0° |
| H18 | C04 | C05 | H20 | 178.6° | 180.0° |
| H18 | C04 | C05 | H21 | 59.4° | 60.0° |
| H19 | C04 | C05 | H20 | 62.3° | 60.0° |
| H19 | C04 | C05 | H21 | 178.6° | 180.0° |
| H20 | C05 | C06 | H22 | 175.9° | 180.0° |
| H20 | C05 | C06 | H23 | 64.8° | 60.0° |
| H21 | C05 | C06 | H22 | 56.7° | 60.0° |
| H21 | C05 | C06 | H23 | 176.0° | 180.0° |
| H22 | C06 | C07 | H24 | 179.4° | 180.0° |
| H22 | C06 | C07 | H25 | 60.5° | 60.0° |
| H23 | C06 | C07 | H24 | 61.3° | 60.0° |
| H23 | C06 | C07 | H25 | 179.7° | 180.0° |
| H24 | C07 | C08 | H26 | 59.7° | 179.9° |
| H24 | C07 | C08 | H27 | 59.3° | 60.0° |
| H25 | C07 | C08 | H26 | 178.7° | 59.9° |
| H25 | C07 | C08 | H27 | 59.7° | 180.0° |
| H26 | C08 | C09 | H28 | 159.8° | 60.0° |
| H26 | C08 | C09 | H29 | 40.7° | 180.0° |
| H27 | C08 | C09 | H28 | 81.3° | 180.0° |
| H27 | C08 | C09 | H29 | 159.7° | 60.0° |
