M68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C23 | sing | 1.74Å | 1.80Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.36Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.40Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 1.01Å | 1.00Å | |
| 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 | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C23 | C24 | 120.8° | 120.0° |
| CL | C23 | C22 | 118.3° | 120.0° |
| C24 | C23 | C22 | 120.9° | 120.0° |
| C23 | C24 | C25 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.6° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.2° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
| C25 | C26 | C21 | 121.0° | 120.1° |
| C26 | C25 | H25 | 120.4° | 120.1° |
| C25 | C26 | H26 | 119.5° | 119.9° |
| C26 | C21 | C22 | 119.6° | 120.0° |
| C26 | C21 | C15 | 121.5° | 120.0° |
| C21 | C26 | H26 | 119.5° | 119.9° |
| C22 | C21 | C15 | 118.9° | 120.0° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C21 | C15 | C14 | 110.1° | 109.5° |
| C21 | C15 | H151 | 109.3° | 109.5° |
| C21 | C15 | H152 | 109.3° | 109.4° |
| C15 | C14 | N13 | 110.7° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.4° |
| C14 | N13 | C12 | 120.0° | 111.0° |
| N13 | C14 | H141 | 109.2° | 109.5° |
| N13 | C14 | H142 | 109.2° | 109.5° |
| C14 | N13 | H13 | 106.8° | 111.0° |
| N13 | C12 | C11 | 111.2° | 109.4° |
| C12 | N13 | H13 | 106.7° | 111.0° |
| N13 | C12 | H121 | 109.0° | 109.5° |
| N13 | C12 | H122 | 109.0° | 109.5° |
| C12 | C11 | C08 | 115.0° | 109.4° |
| C11 | C12 | H121 | 109.0° | 109.5° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| C12 | C11 | H111 | 108.1° | 109.5° |
| C12 | C11 | H112 | 108.1° | 109.5° |
| C11 | C08 | C07 | 122.7° | 119.5° |
| C11 | C08 | C09 | 117.9° | 119.5° |
| C08 | C11 | H111 | 108.1° | 109.5° |
| C08 | C11 | H112 | 108.1° | 109.5° |
| C07 | C08 | C09 | 119.4° | 121.0° |
| C08 | C07 | C06 | 120.5° | 120.8° |
| C08 | C07 | H07 | 119.7° | 119.6° |
| C08 | C09 | C10 | 121.3° | 119.8° |
| C08 | C09 | H09 | 119.4° | 120.1° |
| C07 | C06 | C05 | 119.3° | 119.6° |
| C06 | C07 | H07 | 119.7° | 119.6° |
| C07 | C06 | H06 | 120.3° | 120.2° |
| C06 | C05 | C10 | 120.2° | 119.6° |
| C06 | C05 | C04 | 121.3° | 121.3° |
| C05 | C06 | H06 | 120.4° | 120.2° |
| C09 | C10 | N01 | 119.8° | 121.0° |
| C09 | C10 | C05 | 119.3° | 119.1° |
| C10 | C09 | H09 | 119.4° | 120.2° |
| N01 | C10 | C05 | 120.9° | 120.0° |
| C10 | N01 | C02 | 121.5° | 121.2° |
| C10 | C05 | C04 | 118.5° | 119.1° |
| N01 | C02 | C03 | 118.9° | 121.5° |
| N01 | C02 | N02 | 120.3° | 119.3° |
| C05 | C04 | C03 | 119.6° | 118.3° |
| C05 | C04 | H04 | 120.2° | 120.8° |
| C04 | C03 | C02 | 120.5° | 119.9° |
| C03 | C04 | H04 | 120.2° | 120.8° |
| C04 | C03 | H03 | 119.7° | 120.1° |
| C03 | C02 | N02 | 120.7° | 119.2° |
| C02 | C03 | H03 | 119.7° | 120.1° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.4° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C23 | C24 | C22 | 179.8° | 179.6° |
| CL | C23 | C24 | C25 | 180.0° | 180.0° |
| CL | C23 | C22 | C21 | 179.8° | 179.7° |
| CL | C23 | C24 | H24 | 0.0° | 0.0° |
| CL | C23 | C22 | H22 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.6° |
| C24 | C23 | C22 | H22 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.3° |
| C23 | C22 | C21 | C26 | 0.1° | 0.6° |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | C15 | 179.9° | 179.7° |
| C22 | C23 | C24 | H24 | 179.8° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.0° | 0.1° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| C25 | C26 | C21 | H26 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.1° | 0.3° |
| C25 | C26 | C21 | C15 | 179.9° | 180.0° |
| C26 | C25 | C24 | H24 | 179.8° | 180.0° |
| C26 | C21 | C22 | C15 | 179.7° | 179.7° |
| C26 | C21 | C15 | C14 | 68.6° | 90.0° |
| C26 | C21 | C22 | H22 | 179.9° | 179.7° |
| C21 | C26 | C25 | H25 | 180.0° | 180.0° |
| C26 | C21 | C15 | H151 | 51.5° | 150.0° |
| C26 | C21 | C15 | H152 | 171.3° | 30.0° |
| C22 | C21 | C15 | C14 | 111.7° | 89.7° |
| C22 | C21 | C26 | H26 | 179.9° | 179.7° |
| C22 | C21 | C15 | H151 | 128.2° | 30.3° |
| C22 | C21 | C15 | H152 | 8.4° | 150.3° |
| C21 | C15 | C14 | H151 | 120.1° | 120.0° |
| C21 | C15 | C14 | H152 | 120.1° | 120.0° |
| C21 | C15 | C14 | N13 | 176.9° | 180.0° |
| C15 | C21 | C22 | H22 | 0.2° | 0.0° |
| C15 | C21 | C26 | H26 | 0.2° | 0.0° |
| C21 | C15 | H151 | H152 | 119.7° | 119.9° |
| C21 | C15 | C14 | H141 | 56.7° | 59.9° |
| C21 | C15 | C14 | H142 | 63.0° | 60.0° |
| C15 | C14 | N13 | H141 | 120.2° | 120.0° |
| C15 | C14 | N13 | H142 | 120.2° | 120.0° |
| C15 | C14 | N13 | C12 | 130.7° | 180.0° |
| C14 | C15 | H151 | H152 | 119.7° | 120.0° |
| C15 | C14 | H141 | H142 | 119.4° | 119.9° |
| C15 | C14 | N13 | H13 | 9.2° | 56.0° |
| C14 | N13 | C12 | H13 | 121.5° | 123.9° |
| C14 | N13 | C12 | C11 | 98.7° | 180.0° |
| N13 | C14 | C15 | H151 | 63.0° | 60.0° |
| N13 | C14 | C15 | H152 | 56.8° | 60.0° |
| N13 | C14 | H141 | H142 | 119.4° | 120.0° |
| C14 | N13 | C12 | H121 | 141.0° | 60.0° |
| C14 | N13 | C12 | H122 | 21.6° | 60.0° |
| N13 | C12 | C11 | H121 | 120.3° | 120.0° |
| N13 | C12 | C11 | H122 | 120.3° | 120.0° |
| N13 | C12 | C11 | C08 | 150.9° | 180.0° |
| C12 | N13 | C14 | H141 | 109.1° | 60.0° |
| C12 | N13 | C14 | H142 | 10.5° | 60.0° |
| N13 | C12 | H121 | H122 | 119.2° | 120.0° |
| N13 | C12 | C11 | H111 | 88.3° | 60.0° |
| N13 | C12 | C11 | H112 | 30.0° | 60.0° |
| C12 | C11 | C08 | H111 | 120.8° | 120.0° |
| C12 | C11 | C08 | H112 | 120.8° | 120.0° |
| C12 | C11 | C08 | C07 | 71.9° | 90.0° |
| C12 | C11 | C08 | C09 | 109.3° | 90.3° |
| C11 | C12 | N13 | H13 | 22.8° | 56.1° |
| C11 | C12 | H121 | H122 | 119.2° | 120.0° |
| C12 | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | C08 | C07 | C09 | 178.8° | 179.7° |
| C11 | C08 | C07 | C06 | 179.6° | 180.0° |
| C11 | C08 | C09 | C10 | 179.1° | 180.0° |
| C08 | C11 | C12 | H121 | 30.6° | 60.1° |
| C08 | C11 | C12 | H122 | 88.9° | 59.9° |
| C08 | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | C08 | C07 | H07 | 0.4° | 0.0° |
| C11 | C08 | C09 | H09 | 0.9° | 0.0° |
| C08 | C07 | C06 | H07 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 1.1° | 0.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.2° |
| C07 | C08 | C11 | H111 | 48.9° | 30.0° |
| C07 | C08 | C11 | H112 | 167.3° | 150.0° |
| C07 | C08 | C09 | H09 | 179.8° | 179.7° |
| C08 | C07 | C06 | H06 | 179.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.8° | 0.3° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | N01 | 179.5° | 180.0° |
| C08 | C09 | C10 | C05 | 0.2° | 0.0° |
| C09 | C08 | C11 | H111 | 129.9° | 149.7° |
| C09 | C08 | C11 | H112 | 11.6° | 29.7° |
| C09 | C08 | C07 | H07 | 179.2° | 179.7° |
| C07 | C06 | C05 | H06 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.7° | 0.2° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | C05 | C10 | C09 | 0.1° | 0.3° |
| C06 | C05 | C10 | N01 | 179.8° | 179.7° |
| C06 | C05 | C10 | C04 | 179.5° | 179.7° |
| C06 | C05 | C04 | C03 | 179.3° | 180.0° |
| C05 | C06 | C07 | H07 | 179.0° | 180.0° |
| C06 | C05 | C04 | H04 | 0.7° | 0.1° |
| C09 | C10 | N01 | C05 | 179.7° | 180.0° |
| C09 | C10 | N01 | C02 | 179.6° | 180.0° |
| C09 | C10 | C05 | C04 | 179.6° | 180.0° |
| N01 | C10 | C05 | C04 | 0.7° | 0.0° |
| C10 | N01 | C02 | C03 | 1.8° | 0.2° |
| C10 | N01 | C02 | N02 | 179.5° | 179.9° |
| N01 | C10 | C09 | H09 | 0.5° | 0.0° |
| C05 | C10 | N01 | C02 | 0.1° | 0.0° |
| C10 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C10 | C09 | H09 | 179.8° | 179.9° |
| C10 | C05 | C06 | H06 | 179.3° | 179.8° |
| C10 | C05 | C04 | H04 | 179.9° | 179.8° |
| N01 | C02 | C03 | C04 | 2.7° | 0.5° |
| N01 | C02 | C03 | N02 | 178.6° | 179.8° |
| N01 | C02 | C03 | H03 | 177.3° | 180.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.1° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| C05 | C04 | C03 | H04 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 1.9° | 0.5° |
| C04 | C05 | C06 | H06 | 0.1° | 0.0° |
| C05 | C04 | C03 | H03 | 178.1° | 180.0° |
| C04 | C03 | C02 | H03 | 180.0° | 179.5° |
| C04 | C03 | C02 | N02 | 178.6° | 179.7° |
| C02 | C03 | C04 | H04 | 178.1° | 179.6° |
| C03 | C02 | N02 | H021 | 178.6° | 179.7° |
| C03 | C02 | N02 | H022 | 58.6° | 0.2° |
| N02 | C02 | C03 | H03 | 1.4° | 0.2° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| H25 | C25 | C26 | H26 | 0.0° | 0.1° |
| H151 | C15 | C14 | H141 | 176.8° | 180.0° |
| H151 | C15 | C14 | H142 | 57.2° | 60.0° |
| H152 | C15 | C14 | H141 | 63.4° | 60.0° |
| H152 | C15 | C14 | H142 | 177.0° | 180.0° |
| H141 | C14 | N13 | H13 | 129.4° | 176.1° |
| H142 | C14 | N13 | H13 | 111.0° | 63.9° |
| H13 | N13 | C12 | H121 | 97.5° | 176.1° |
| H13 | N13 | C12 | H122 | 143.1° | 63.9° |
| H121 | C12 | C11 | H111 | 151.4° | 180.0° |
| H121 | C12 | C11 | H112 | 90.2° | 60.0° |
| H122 | C12 | C11 | H111 | 31.9° | 60.0° |
| H122 | C12 | C11 | H112 | 150.3° | 180.0° |
| H07 | C07 | C06 | H06 | 1.0° | 0.0° |
| H04 | C04 | C03 | H03 | 1.9° | 0.1° |
