M21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.33Å | 1.33Å | |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.33Å | 1.32Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | O | sing | 1.43Å | 1.43Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.3° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C1 | C2 | H2 | 118.3° | 119.9° |
| C2 | C3 | C4 | 114.4° | 120.0° |
| C3 | C2 | H2 | 118.3° | 120.1° |
| C2 | C3 | H3 | 122.8° | 120.0° |
| C3 | C4 | C5 | 123.1° | 120.0° |
| C4 | C3 | H3 | 122.8° | 120.0° |
| C3 | C4 | H4 | 118.5° | 120.0° |
| C4 | C5 | C6 | 116.9° | 120.0° |
| C5 | C4 | H4 | 118.5° | 120.0° |
| C4 | C5 | H5 | 121.5° | 120.0° |
| C5 | C6 | C7 | 105.6° | 109.4° |
| C6 | C5 | H5 | 121.5° | 120.0° |
| C5 | C6 | H61C | 110.8° | 109.5° |
| C5 | C6 | H62C | 111.6° | 109.4° |
| C6 | C7 | C8 | 107.4° | 109.4° |
| C7 | C6 | H61C | 110.8° | 109.5° |
| C7 | C6 | H62C | 111.6° | 109.5° |
| C6 | C7 | H71C | 110.2° | 109.5° |
| C6 | C7 | H72C | 110.6° | 109.4° |
| C7 | C8 | C9 | 109.0° | 109.4° |
| C8 | C7 | H71C | 110.2° | 109.5° |
| C8 | C7 | H72C | 110.7° | 109.5° |
| C7 | C8 | H81C | 109.7° | 109.5° |
| C7 | C8 | H82C | 109.8° | 109.5° |
| C8 | C9 | C10 | 109.8° | 109.5° |
| C9 | C8 | H81C | 109.6° | 109.5° |
| C9 | C8 | H82C | 109.8° | 109.5° |
| C8 | C9 | H91C | 109.3° | 109.5° |
| C8 | C9 | H92C | 109.3° | 109.5° |
| C9 | C10 | C11 | 107.2° | 109.5° |
| C10 | C9 | H91C | 109.4° | 109.5° |
| C10 | C9 | H92C | 109.3° | 109.4° |
| C9 | C10 | H101 | 110.2° | 109.5° |
| C9 | C10 | H102 | 110.8° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.5° |
| C11 | C10 | H101 | 110.3° | 109.4° |
| C11 | C10 | H102 | 110.8° | 109.4° |
| C10 | C11 | H111 | 108.7° | 109.4° |
| C10 | C11 | H112 | 108.1° | 109.4° |
| C11 | C12 | C13 | 106.9° | 109.5° |
| C12 | C11 | H111 | 108.7° | 109.5° |
| C12 | C11 | H112 | 108.1° | 109.5° |
| C11 | C12 | H121 | 110.3° | 109.5° |
| C11 | C12 | H122 | 110.9° | 109.4° |
| C12 | C13 | C14 | 112.7° | 109.4° |
| C13 | C12 | H121 | 110.3° | 109.5° |
| C13 | C12 | H122 | 110.9° | 109.5° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C12 | C13 | H132 | 107.7° | 109.5° |
| C13 | C14 | O | 109.3° | 109.4° |
| C14 | C13 | H131 | 108.4° | 109.4° |
| C14 | C13 | H132 | 107.7° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| C13 | C14 | H142 | 109.6° | 109.5° |
| O | C14 | H141 | 109.5° | 109.5° |
| O | C14 | H142 | 109.5° | 109.5° |
| C14 | O | H | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H61C | C6 | H62C | 106.5° | 109.5° |
| H71C | C7 | H72C | 107.9° | 109.5° |
| H81C | C8 | H82C | 109.1° | 109.5° |
| H91C | C9 | H92C | 109.7° | 109.5° |
| H101 | C10 | H102 | 107.7° | 109.5° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| H121 | C12 | H122 | 107.5° | 109.4° |
| H131 | C13 | H132 | 112.0° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 170.2° | 180.0° |
| C3 | C2 | C1 | H11C | 105.3° | 60.0° |
| C3 | C2 | C1 | H12C | 14.7° | 180.0° |
| C3 | C2 | C1 | H13C | 134.7° | 60.0° |
| C2 | C3 | C4 | H4 | 9.8° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 81.5° | 125.0° |
| C5 | C4 | C3 | H3 | 9.8° | 0.0° |
| C4 | C5 | C6 | H61C | 158.5° | 115.0° |
| C4 | C5 | C6 | H62C | 40.0° | 5.0° |
| C5 | C6 | C7 | H61C | 120.0° | 120.0° |
| C5 | C6 | C7 | H62C | 121.5° | 119.9° |
| C5 | C6 | C7 | C8 | 128.0° | 180.0° |
| C6 | C5 | C4 | H4 | 0.1° | 0.0° |
| C5 | C6 | H61C | H62C | 121.6° | 120.0° |
| C5 | C6 | C7 | H71C | 8.0° | 60.0° |
| C5 | C6 | C7 | H72C | 111.1° | 60.0° |
| C6 | C7 | C8 | H71C | 120.0° | 120.0° |
| C6 | C7 | C8 | H72C | 120.8° | 119.9° |
| C6 | C7 | C8 | C9 | 161.6° | 180.0° |
| C7 | C6 | C5 | H5 | 98.6° | 55.0° |
| C7 | C6 | H61C | H62C | 121.6° | 120.0° |
| C6 | C7 | H71C | H72C | 120.8° | 120.0° |
| C6 | C7 | C8 | H81C | 78.4° | 60.0° |
| C6 | C7 | C8 | H82C | 41.4° | 60.0° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 152.0° | 180.0° |
| C8 | C7 | C6 | H61C | 112.0° | 60.0° |
| C8 | C7 | C6 | H62C | 6.5° | 60.1° |
| C8 | C7 | H71C | H72C | 120.9° | 120.0° |
| C7 | C8 | H81C | H82C | 120.2° | 120.0° |
| C7 | C8 | C9 | H91C | 88.0° | 60.0° |
| C7 | C8 | C9 | H92C | 32.1° | 60.0° |
| C8 | C9 | C10 | H91C | 120.0° | 120.0° |
| C8 | C9 | C10 | H92C | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 86.0° | 180.0° |
| C9 | C8 | C7 | H71C | 41.6° | 60.0° |
| C9 | C8 | C7 | H72C | 77.6° | 60.0° |
| C9 | C8 | H81C | H82C | 120.2° | 120.0° |
| C8 | C9 | H91C | H92C | 119.9° | 120.0° |
| C8 | C9 | C10 | H101 | 154.0° | 60.0° |
| C8 | C9 | C10 | H102 | 34.9° | 60.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 120.9° | 120.0° |
| C9 | C10 | C11 | C12 | 162.4° | 180.0° |
| C10 | C9 | C8 | H81C | 32.0° | 60.0° |
| C10 | C9 | C8 | H82C | 87.8° | 60.0° |
| C10 | C9 | H91C | H92C | 119.9° | 120.0° |
| C9 | C10 | H101 | H102 | 120.9° | 120.0° |
| C9 | C10 | C11 | H111 | 42.4° | 60.0° |
| C9 | C10 | C11 | H112 | 78.6° | 60.0° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 119.0° | 120.0° |
| C10 | C11 | C12 | C13 | 57.6° | 180.0° |
| C11 | C10 | C9 | H91C | 34.0° | 60.0° |
| C11 | C10 | C9 | H92C | 154.1° | 60.0° |
| C11 | C10 | H101 | H102 | 121.0° | 120.0° |
| C10 | C11 | H111 | H112 | 119.0° | 120.0° |
| C10 | C11 | C12 | H121 | 62.4° | 60.0° |
| C10 | C11 | C12 | H122 | 178.7° | 60.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 121.0° | 120.0° |
| C11 | C12 | C13 | C14 | 125.4° | 180.0° |
| C12 | C11 | C10 | H101 | 77.6° | 60.0° |
| C12 | C11 | C10 | H102 | 41.5° | 60.0° |
| C12 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | C12 | H121 | H122 | 121.0° | 119.9° |
| C11 | C12 | C13 | H131 | 114.6° | 60.0° |
| C11 | C12 | C13 | H132 | 6.7° | 60.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 118.6° | 120.0° |
| C12 | C13 | C14 | O | 133.8° | 180.0° |
| C13 | C12 | C11 | H111 | 177.7° | 60.0° |
| C13 | C12 | C11 | H112 | 61.3° | 60.0° |
| C13 | C12 | H121 | H122 | 121.1° | 120.0° |
| C12 | C13 | H131 | H132 | 118.7° | 120.0° |
| C12 | C13 | C14 | H141 | 106.2° | 60.0° |
| C12 | C13 | C14 | H142 | 13.8° | 60.0° |
| C13 | C14 | O | H141 | 120.0° | 119.9° |
| C13 | C14 | O | H142 | 120.1° | 120.1° |
| C14 | C13 | C12 | H121 | 5.4° | 60.0° |
| C14 | C13 | C12 | H122 | 113.6° | 60.0° |
| C14 | C13 | H131 | H132 | 118.7° | 120.1° |
| C13 | C14 | H141 | H142 | 120.1° | 120.1° |
| C13 | C14 | O | H | 72.5° | 179.9° |
| O | C14 | C13 | H131 | 13.8° | 60.1° |
| O | C14 | C13 | H132 | 107.6° | 60.0° |
| O | C14 | H141 | H142 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 119.9° | 120.0° |
| H11C | C1 | C2 | H2 | 74.7° | 120.0° |
| H12C | C1 | C2 | H2 | 165.2° | 0.0° |
| H13C | C1 | C2 | H2 | 45.2° | 120.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| H3 | C3 | C4 | H4 | 170.2° | 180.0° |
| H4 | C4 | C5 | H5 | 179.8° | 179.9° |
| H5 | C5 | C6 | H61C | 21.4° | 65.0° |
| H5 | C5 | C6 | H62C | 140.0° | 175.0° |
| H61C | C6 | C7 | H71C | 128.0° | NaN° |
| H61C | C6 | C7 | H72C | 8.9° | 60.0° |
| H62C | C6 | C7 | H71C | 113.5° | 60.0° |
| H62C | C6 | C7 | H72C | 127.4° | 180.0° |
| H71C | C7 | C8 | H81C | 161.6° | 180.0° |
| H71C | C7 | C8 | H82C | 78.6° | 60.0° |
| H72C | C7 | C8 | H81C | 42.4° | 60.0° |
| H72C | C7 | C8 | H82C | 162.2° | 180.0° |
| H81C | C8 | C9 | H91C | 152.0° | 180.0° |
| H81C | C8 | C9 | H92C | 87.9° | 60.0° |
| H82C | C8 | C9 | H91C | 32.2° | 60.0° |
| H82C | C8 | C9 | H92C | 152.4° | 179.9° |
| H91C | C9 | C10 | H101 | 86.1° | 180.0° |
| H91C | C9 | C10 | H102 | 154.9° | 60.0° |
| H92C | C9 | C10 | H101 | 34.1° | 60.0° |
| H92C | C9 | C10 | H102 | 85.0° | 180.0° |
| H101 | C10 | C11 | H111 | 162.4° | 180.0° |
| H101 | C10 | C11 | H112 | 41.4° | 60.0° |
| H102 | C10 | C11 | H111 | 78.5° | 60.0° |
| H102 | C10 | C11 | H112 | 160.5° | 180.0° |
| H111 | C11 | C12 | H121 | 57.7° | 179.9° |
| H111 | C11 | C12 | H122 | 61.3° | 60.0° |
| H112 | C11 | C12 | H121 | 178.7° | 60.0° |
| H112 | C11 | C12 | H122 | 59.7° | 180.0° |
| H121 | C12 | C13 | H131 | 125.4° | 179.9° |
| H121 | C12 | C13 | H132 | 113.2° | 60.1° |
| H122 | C12 | C13 | H131 | 6.4° | 60.0° |
| H122 | C12 | C13 | H132 | 127.7° | 179.9° |
| H131 | C13 | C14 | H141 | 133.8° | 180.0° |
| H131 | C13 | C14 | H142 | 106.2° | 60.0° |
| H132 | C13 | C14 | H141 | 12.5° | 60.0° |
| H132 | C13 | C14 | H142 | 132.4° | 180.0° |
| H141 | C14 | O | H | 47.5° | 60.0° |
| H142 | C14 | O | H | 167.4° | 60.0° |
