KGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 110.3° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C12 | C11 | C10 | 109.3° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | C10 | C9 | 109.2° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C10 | C9 | C8 | 108.6° | 109.5° |
| C9 | C10 | H101 | 109.6° | 109.4° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C10 | C9 | H91C | 109.7° | 109.4° |
| C10 | C9 | H92C | 109.7° | 109.4° |
| C9 | C8 | C7 | 110.2° | 109.4° |
| C8 | C9 | H91C | 109.7° | 109.5° |
| C8 | C9 | H92C | 109.7° | 109.5° |
| C9 | C8 | H81C | 109.3° | 109.5° |
| C9 | C8 | H82C | 109.3° | 109.5° |
| C8 | C7 | O1 | 107.3° | 109.5° |
| C7 | C8 | H81C | 109.3° | 109.5° |
| C7 | C8 | H82C | 109.3° | 109.5° |
| C8 | C7 | H71C | 110.0° | 109.5° |
| C8 | C7 | H72C | 110.0° | 109.5° |
| C7 | O1 | C1 | 114.9° | 114.0° |
| O1 | C7 | H71C | 110.0° | 109.4° |
| O1 | C7 | H72C | 110.0° | 109.4° |
| O1 | C1 | C2 | 107.9° | 109.5° |
| O1 | C1 | O5 | 107.4° | 109.4° |
| O1 | C1 | H1 | 111.1° | 109.5° |
| C2 | C1 | O5 | 110.0° | 109.4° |
| C1 | C2 | O2 | 108.3° | 109.5° |
| C1 | C2 | C3 | 109.8° | 109.2° |
| C2 | C1 | H1 | 109.7° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.5° |
| C1 | O5 | C5 | 114.0° | 114.1° |
| O5 | C1 | H1 | 110.6° | 109.5° |
| O2 | C2 | C3 | 107.8° | 109.6° |
| O2 | C2 | H2 | 111.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 108.2° | 109.6° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C2 | C3 | H3 | 109.6° | 109.6° |
| O3 | C3 | C4 | 108.7° | 109.5° |
| O3 | C3 | H3 | 110.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C3 | C4 | C5 | 107.8° | 109.1° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.6° |
| O4 | C4 | C5 | 110.5° | 109.5° |
| O4 | C4 | H4 | 109.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 109.5° | 109.4° |
| C4 | C5 | C6 | 111.7° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| O5 | C5 | C6 | 107.5° | 109.5° |
| O5 | C5 | H5 | 110.2° | 109.5° |
| C5 | C6 | O6 | 108.1° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | H61 | 109.8° | 109.5° |
| C5 | C6 | H62 | 109.8° | 109.5° |
| O6 | C6 | H61 | 109.8° | 109.4° |
| O6 | C6 | H62 | 109.8° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H121 | 120.1° | 120.0° |
| C13 | C12 | C11 | H122 | 120.1° | 120.0° |
| C13 | C12 | C11 | C10 | 179.5° | NaN° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.6° | 120.0° |
| C13 | C12 | C11 | H111 | 60.5° | 60.0° |
| C13 | C12 | C11 | H112 | 59.6° | 60.0° |
| C12 | C11 | C10 | H111 | 120.0° | 120.0° |
| C12 | C11 | C10 | H112 | 120.0° | 120.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 60.0° |
| C11 | C12 | C13 | H132 | 60.0° | 60.0° |
| C11 | C12 | C13 | H133 | 60.0° | 180.0° |
| C11 | C12 | H121 | H122 | 119.6° | 120.0° |
| C12 | C11 | H111 | H112 | 120.1° | 120.0° |
| C12 | C11 | C10 | H101 | 59.7° | 60.0° |
| C12 | C11 | C10 | H102 | 60.3° | 60.0° |
| C11 | C10 | C9 | H101 | 120.0° | 120.0° |
| C11 | C10 | C9 | H102 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 59.4° | 60.0° |
| C10 | C11 | C12 | H122 | 60.3° | 60.0° |
| C10 | C11 | H111 | H112 | 120.1° | 120.0° |
| C11 | C10 | H101 | H102 | 120.1° | 120.0° |
| C11 | C10 | C9 | H91C | 60.1° | 60.0° |
| C11 | C10 | C9 | H92C | 60.2° | 60.0° |
| C10 | C9 | C8 | H91C | 119.8° | 120.0° |
| C10 | C9 | C8 | H92C | 119.9° | 120.0° |
| C10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C9 | C10 | C11 | H111 | 60.3° | 60.0° |
| C9 | C10 | C11 | H112 | 59.8° | 60.0° |
| C9 | C10 | H101 | H102 | 120.1° | 120.0° |
| C10 | C9 | H91C | H92C | 120.4° | 119.9° |
| C10 | C9 | C8 | H81C | 59.4° | 60.1° |
| C10 | C9 | C8 | H82C | 60.4° | 60.0° |
| C9 | C8 | C7 | H81C | 120.1° | 120.0° |
| C9 | C8 | C7 | H82C | 120.1° | 120.0° |
| C9 | C8 | C7 | O1 | 178.9° | 180.0° |
| C8 | C9 | C10 | H101 | 60.1° | 60.0° |
| C8 | C9 | C10 | H102 | 60.0° | 60.0° |
| C8 | C9 | H91C | H92C | 120.4° | 120.1° |
| C9 | C8 | H81C | H82C | 119.7° | 120.0° |
| C9 | C8 | C7 | H71C | 61.5° | 60.0° |
| C9 | C8 | C7 | H72C | 59.2° | 60.0° |
| C8 | C7 | O1 | H71C | 119.7° | 120.0° |
| C8 | C7 | O1 | H72C | 119.6° | 120.0° |
| C8 | C7 | O1 | C1 | 177.4° | 180.0° |
| C7 | C8 | C9 | H91C | 60.6° | 60.0° |
| C7 | C8 | C9 | H92C | 59.6° | 60.0° |
| C7 | C8 | H81C | H82C | 119.7° | 120.0° |
| C8 | C7 | H71C | H72C | 121.0° | 120.0° |
| C7 | O1 | C1 | C2 | 177.3° | 170.0° |
| C7 | O1 | C1 | O5 | 64.2° | 70.1° |
| O1 | C7 | C8 | H81C | 58.8° | 60.0° |
| O1 | C7 | C8 | H82C | 61.0° | 60.0° |
| O1 | C7 | H71C | H72C | 121.0° | 120.0° |
| C7 | O1 | C1 | H1 | 57.0° | 50.0° |
| O1 | C1 | C2 | O5 | 116.9° | 119.9° |
| O1 | C1 | C2 | H1 | 121.2° | 120.1° |
| O1 | C1 | O5 | H1 | 121.5° | 120.0° |
| O1 | C1 | C2 | O2 | 179.9° | 177.7° |
| O1 | C1 | C2 | C3 | 62.6° | 62.3° |
| O1 | C1 | O5 | C5 | 60.2° | 58.8° |
| C1 | O1 | C7 | H71C | 62.9° | 60.0° |
| C1 | O1 | C7 | H72C | 57.8° | 60.0° |
| O1 | C1 | C2 | H2 | 58.3° | 57.6° |
| C2 | C1 | O5 | H1 | 121.4° | 120.0° |
| C1 | C2 | O2 | C3 | 118.8° | 119.8° |
| C1 | C2 | O2 | H2 | 120.7° | 120.2° |
| C1 | C2 | C3 | H2 | 120.7° | 119.9° |
| C1 | C2 | C3 | O3 | 176.2° | 176.8° |
| C1 | C2 | C3 | C4 | 57.6° | 57.0° |
| C2 | C1 | O5 | C5 | 57.0° | 61.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C1 | C2 | C3 | H3 | 62.9° | 62.9° |
| O5 | C1 | C2 | O2 | 63.2° | 62.4° |
| O5 | C1 | C2 | C3 | 54.3° | 57.6° |
| C1 | O5 | C5 | C4 | 60.1° | 61.2° |
| C1 | O5 | C5 | C6 | 178.4° | 178.9° |
| O5 | C1 | C2 | H2 | 175.1° | 177.5° |
| C1 | O5 | C5 | H5 | 59.8° | 58.9° |
| O2 | C2 | C3 | H2 | 121.4° | 120.1° |
| O2 | C2 | C3 | O3 | 58.3° | 56.9° |
| O2 | C2 | C3 | C4 | 60.3° | 63.0° |
| O2 | C2 | C1 | H1 | 58.7° | 57.7° |
| O2 | C2 | C3 | H3 | 179.2° | 177.1° |
| C2 | C3 | O3 | C4 | 119.6° | 119.5° |
| C2 | C3 | O3 | H3 | 120.1° | 120.3° |
| C2 | C3 | C4 | H3 | 120.6° | 120.0° |
| C2 | C3 | C4 | O4 | 179.5° | 176.9° |
| C2 | C3 | C4 | C5 | 59.8° | 57.0° |
| C3 | C2 | C1 | H1 | 176.2° | 177.6° |
| C3 | C2 | O2 | HO2 | 61.2° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.5° |
| C2 | C3 | C4 | H4 | 58.6° | 62.9° |
| O3 | C3 | C4 | H3 | 121.1° | 120.2° |
| O3 | C3 | C4 | O4 | 61.2° | 63.3° |
| O3 | C3 | C4 | C5 | 178.1° | 176.9° |
| O3 | C3 | C2 | H2 | 63.1° | 63.2° |
| O3 | C3 | C4 | H4 | 59.7° | 56.9° |
| C3 | C4 | O4 | C5 | 119.1° | 119.7° |
| C3 | C4 | O4 | H4 | 120.4° | 120.2° |
| C3 | C4 | C5 | H4 | 118.5° | 120.0° |
| C3 | C4 | C5 | O5 | 59.7° | 57.6° |
| C3 | C4 | C5 | C6 | 178.6° | 177.6° |
| C4 | C3 | C2 | H2 | 178.3° | 177.0° |
| C4 | C3 | O3 | HO3 | 60.4° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C3 | C4 | C5 | H5 | 61.0° | 62.4° |
| O4 | C4 | C5 | H4 | 120.9° | 120.1° |
| O4 | C4 | C5 | O5 | 179.7° | 177.5° |
| O4 | C4 | C5 | C6 | 60.8° | 62.6° |
| O4 | C4 | C3 | H3 | 59.9° | 56.9° |
| O4 | C4 | C5 | H5 | 59.6° | 57.5° |
| C4 | C5 | O5 | C6 | 121.5° | 119.9° |
| C4 | C5 | O5 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.6° | 120.1° |
| C4 | C5 | C6 | O6 | 61.2° | 175.1° |
| C5 | C4 | C3 | H3 | 60.8° | 63.0° |
| C5 | C4 | O4 | HO4 | 60.9° | 180.0° |
| C4 | C5 | C6 | H61 | 179.1° | 64.9° |
| C4 | C5 | C6 | H62 | 58.6° | 55.1° |
| O5 | C5 | C6 | H5 | 119.3° | 120.0° |
| O5 | C5 | C6 | O6 | 58.9° | 65.0° |
| C5 | O5 | C1 | H1 | 178.3° | 178.8° |
| O5 | C5 | C4 | H4 | 58.8° | 62.3° |
| O5 | C5 | C6 | H61 | 60.8° | 55.0° |
| O5 | C5 | C6 | H62 | 178.7° | 175.0° |
| C5 | C6 | O6 | H61 | 119.8° | 120.0° |
| C5 | C6 | O6 | H62 | 119.8° | 120.0° |
| C6 | C5 | C4 | H4 | 60.1° | 57.6° |
| C5 | C6 | H61 | H62 | 120.7° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 178.3° | 55.0° |
| O6 | C6 | H61 | H62 | 120.6° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| H131 | C13 | C12 | H121 | 59.9° | 60.0° |
| H131 | C13 | C12 | H122 | 59.9° | 180.0° |
| H132 | C13 | C12 | H121 | 60.1° | 180.0° |
| H132 | C13 | C12 | H122 | 179.9° | 60.0° |
| H133 | C13 | C12 | H121 | 179.9° | 60.0° |
| H133 | C13 | C12 | H122 | 60.1° | 60.0° |
| H121 | C12 | C11 | H111 | 179.4° | 60.0° |
| H121 | C12 | C11 | H112 | 60.5° | 180.0° |
| H122 | C12 | C11 | H111 | 59.7° | 180.0° |
| H122 | C12 | C11 | H112 | 179.7° | 60.0° |
| H111 | C11 | C10 | H101 | 179.7° | 179.9° |
| H111 | C11 | C10 | H102 | 59.7° | 60.0° |
| H112 | C11 | C10 | H101 | 60.2° | 60.0° |
| H112 | C11 | C10 | H102 | 179.7° | NaN° |
| H101 | C10 | C9 | H91C | 180.0° | 60.0° |
| H101 | C10 | C9 | H92C | 59.7° | 180.0° |
| H102 | C10 | C9 | H91C | 59.9° | 180.0° |
| H102 | C10 | C9 | H92C | 179.8° | 60.0° |
| H91C | C9 | C8 | H81C | 179.3° | 59.9° |
| H91C | C9 | C8 | H82C | 59.5° | 180.0° |
| H92C | C9 | C8 | H81C | 60.4° | 179.9° |
| H92C | C9 | C8 | H82C | 179.8° | 60.0° |
| H81C | C8 | C7 | H71C | 178.4° | 180.0° |
| H81C | C8 | C7 | H72C | 60.9° | 60.0° |
| H82C | C8 | C7 | H71C | 58.6° | 59.9° |
| H82C | C8 | C7 | H72C | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 62.9° | 62.5° |
| H2 | C2 | O2 | HO2 | 59.4° | 59.9° |
| H2 | C2 | C3 | H3 | 57.8° | 57.0° |
| H3 | C3 | O3 | HO3 | 59.9° | 59.8° |
| H3 | C3 | C4 | H4 | 179.2° | 177.1° |
| H4 | C4 | O4 | HO4 | 59.6° | 59.9° |
| H4 | C4 | C5 | H5 | 179.4° | 177.6° |
| H5 | C5 | C6 | H61 | 58.5° | 175.0° |
| H5 | C5 | C6 | H62 | 62.0° | 65.0° |
| H61 | C6 | O6 | HO6 | 60.2° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.2° | 60.0° |
