ML6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.36Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | C04 | sing | 1.36Å | 1.41Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C10 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C11 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.47Å | 1.42Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C21 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| F25 | C25 | sing | 1.35Å | 1.35Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N01 | C02 | 122.4° | 121.3° |
| N01 | C10 | C05 | 120.9° | 119.9° |
| N01 | C10 | C09 | 119.3° | 121.0° |
| N01 | C02 | N02 | 119.8° | 119.3° |
| N01 | C02 | C03 | 117.8° | 121.5° |
| N02 | C02 | C03 | 122.4° | 119.2° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.1° |
| C02 | C03 | C04 | 121.3° | 119.8° |
| C02 | C03 | H03 | 119.3° | 120.0° |
| HN02 | N02 | HN0A | 109.5° | 120.0° |
| C04 | C03 | H03 | 119.3° | 120.1° |
| C03 | C04 | C05 | 119.9° | 118.3° |
| C03 | C04 | H04 | 120.0° | 120.8° |
| C05 | C04 | H04 | 120.1° | 120.8° |
| C04 | C05 | C10 | 117.7° | 119.1° |
| C04 | C05 | C06 | 121.6° | 121.3° |
| C10 | C05 | C06 | 120.7° | 119.6° |
| C05 | C10 | C09 | 119.8° | 119.1° |
| C05 | C06 | C07 | 118.8° | 119.6° |
| C05 | C06 | H06 | 120.6° | 120.2° |
| C07 | C06 | H06 | 120.6° | 120.2° |
| C06 | C07 | C08 | 120.8° | 120.9° |
| C06 | C07 | H07 | 119.6° | 119.6° |
| C08 | C07 | H07 | 119.6° | 119.6° |
| C07 | C08 | C11 | 123.8° | 119.5° |
| C07 | C08 | C09 | 120.8° | 121.0° |
| C11 | C08 | C09 | 115.3° | 119.5° |
| C08 | C11 | N12 | 120.9° | 109.5° |
| C08 | C11 | H11 | 106.5° | 109.5° |
| C08 | C11 | H11A | 106.6° | 109.5° |
| C08 | C09 | C10 | 118.9° | 119.8° |
| C08 | C09 | H09 | 120.5° | 120.1° |
| C10 | C09 | H09 | 120.6° | 120.1° |
| N12 | C11 | H11 | 106.6° | 109.5° |
| N12 | C11 | H11A | 106.5° | 109.5° |
| C11 | N12 | C13 | 111.8° | 111.0° |
| C11 | N12 | HN12 | 108.9° | 111.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| C13 | N12 | HN12 | 108.9° | 111.0° |
| N12 | C13 | C14 | 113.5° | 109.5° |
| N12 | C13 | H13 | 108.5° | 109.4° |
| N12 | C13 | H13A | 108.5° | 109.5° |
| C14 | C13 | H13 | 108.5° | 109.4° |
| C14 | C13 | H13A | 108.5° | 109.5° |
| C13 | C14 | C15 | 110.3° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.4° |
| C13 | C14 | H14A | 109.3° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.6° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H14A | 109.2° | 109.5° |
| C14 | C15 | C21 | 109.7° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.4° |
| C14 | C15 | H15A | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| C21 | C15 | H15 | 109.4° | 109.5° |
| C21 | C15 | H15A | 109.4° | 109.5° |
| C15 | C21 | C22 | 120.5° | 120.0° |
| C15 | C21 | C26 | 119.2° | 120.0° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| C22 | C21 | C26 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C21 | C26 | C25 | 119.9° | 120.0° |
| C21 | C26 | H26 | 120.0° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | F25 | 121.0° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| F25 | C25 | C26 | 118.8° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N01 | C02 | N02 | 178.6° | 180.0° |
| C10 | N01 | C02 | C03 | 1.1° | 0.0° |
| N01 | C10 | C05 | C04 | 3.1° | 0.0° |
| N01 | C10 | C05 | C09 | 179.8° | 180.0° |
| N01 | C10 | C05 | C06 | 178.4° | 180.0° |
| N01 | C10 | C09 | C08 | 176.7° | 180.0° |
| N01 | C10 | C09 | H09 | 3.3° | 0.0° |
| N01 | C02 | N02 | C03 | 177.3° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.1° |
| N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
| N01 | C02 | C03 | C04 | 1.0° | 0.0° |
| N01 | C02 | C03 | H03 | 179.0° | 180.0° |
| C02 | N01 | C10 | C05 | 3.3° | 0.0° |
| C02 | N01 | C10 | C09 | 176.9° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 179.9° |
| N02 | C02 | C03 | C04 | 176.3° | 180.0° |
| N02 | C02 | C03 | H03 | 3.7° | 0.0° |
| C03 | C02 | N02 | HN02 | 177.3° | 180.0° |
| C03 | C02 | N02 | HN0A | 62.7° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.0° |
| C02 | C03 | C04 | H04 | 178.9° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C10 | 1.0° | 0.0° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| H03 | C03 | C04 | C05 | 178.9° | 180.0° |
| H03 | C03 | C04 | H04 | 1.1° | 0.0° |
| C04 | C05 | C10 | C06 | 178.6° | 179.9° |
| C04 | C05 | C06 | C07 | 179.2° | 180.0° |
| C04 | C05 | C06 | H06 | 0.8° | 0.1° |
| C04 | C05 | C10 | C09 | 177.1° | 179.9° |
| H04 | C04 | C05 | C10 | 179.0° | 180.0° |
| H04 | C04 | C05 | C06 | 0.5° | 0.1° |
| C10 | C05 | C06 | C07 | 0.7° | 0.1° |
| C10 | C05 | C06 | H06 | 179.3° | 180.0° |
| C05 | C10 | C09 | C08 | 3.2° | 0.1° |
| C05 | C10 | C09 | H09 | 176.9° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.2° | 0.1° |
| C05 | C06 | C07 | H07 | 178.8° | 180.0° |
| C06 | C05 | C10 | C09 | 1.5° | 0.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C11 | 176.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.1° |
| H06 | C06 | C07 | C08 | 178.8° | 180.0° |
| H06 | C06 | C07 | H07 | 1.2° | 0.1° |
| C07 | C08 | C11 | C09 | 175.7° | 180.0° |
| C07 | C08 | C09 | C10 | 2.7° | 0.0° |
| C07 | C08 | C09 | H09 | 177.3° | 180.0° |
| C07 | C08 | C11 | N12 | 32.8° | 90.0° |
| C07 | C08 | C11 | H11 | 88.8° | 150.0° |
| C07 | C08 | C11 | H11A | 154.4° | 30.0° |
| H07 | C07 | C08 | C11 | 4.0° | 0.1° |
| H07 | C07 | C08 | C09 | 179.5° | 179.9° |
| C11 | C08 | C09 | C10 | 178.5° | 179.9° |
| C11 | C08 | C09 | H09 | 1.5° | 0.0° |
| C08 | C11 | N12 | H11 | 121.6° | 120.0° |
| C08 | C11 | N12 | H11A | 121.6° | 120.0° |
| C08 | C11 | H11 | H11A | 114.9° | 120.0° |
| C08 | C11 | N12 | C13 | 172.6° | 180.0° |
| C08 | C11 | N12 | HN12 | 67.1° | 56.1° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C09 | C08 | C11 | N12 | 151.5° | 90.0° |
| C09 | C08 | C11 | H11 | 86.9° | 30.0° |
| C09 | C08 | C11 | H11A | 29.9° | 150.0° |
| N12 | C11 | H11 | H11A | 114.8° | 120.0° |
| C11 | N12 | C13 | HN12 | 120.3° | 123.9° |
| C11 | N12 | C13 | C14 | 168.1° | 180.0° |
| C11 | N12 | C13 | H13 | 71.3° | 60.1° |
| C11 | N12 | C13 | H13A | 47.5° | 60.0° |
| H11 | C11 | N12 | C13 | 50.9° | 60.0° |
| H11 | C11 | N12 | HN12 | 171.3° | 176.1° |
| H11A | C11 | N12 | C13 | 65.8° | 60.0° |
| H11A | C11 | N12 | HN12 | 54.5° | 63.9° |
| N12 | C13 | C14 | H13 | 120.6° | 119.9° |
| N12 | C13 | C14 | H13A | 120.6° | 120.0° |
| N12 | C13 | H13 | H13A | 118.2° | 120.0° |
| N12 | C13 | C14 | C15 | 177.8° | 180.0° |
| N12 | C13 | C14 | H14 | 62.1° | 60.0° |
| N12 | C13 | C14 | H14A | 57.7° | 59.9° |
| HN12 | N12 | C13 | C14 | 47.8° | 56.1° |
| HN12 | N12 | C13 | H13 | 168.4° | 176.0° |
| HN12 | N12 | C13 | H13A | 72.9° | 63.9° |
| C14 | C13 | H13 | H13A | 118.2° | 120.1° |
| C13 | C14 | C15 | H14 | 120.1° | 119.9° |
| C13 | C14 | C15 | H14A | 120.1° | 120.1° |
| C13 | C14 | H14 | H14A | 119.7° | 120.0° |
| C13 | C14 | C15 | C21 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 59.6° | 60.1° |
| C13 | C14 | C15 | H15A | 60.3° | 59.9° |
| H13 | C13 | C14 | C15 | 57.2° | 60.1° |
| H13 | C13 | C14 | H14 | 177.3° | 179.9° |
| H13 | C13 | C14 | H14A | 62.9° | 60.0° |
| H13A | C13 | C14 | C15 | 61.6° | 60.0° |
| H13A | C13 | C14 | H14 | 58.5° | 60.0° |
| H13A | C13 | C14 | H14A | 178.3° | 179.9° |
| C15 | C14 | H14 | H14A | 119.6° | 120.1° |
| C14 | C15 | C21 | H15 | 120.0° | 119.9° |
| C14 | C15 | C21 | H15A | 120.1° | 120.1° |
| C14 | C15 | H15 | H15A | 119.9° | 120.0° |
| C14 | C15 | C21 | C22 | 166.2° | 89.9° |
| C14 | C15 | C21 | C26 | 13.8° | 90.3° |
| H14 | C14 | C15 | C21 | 60.2° | 60.0° |
| H14 | C14 | C15 | H15 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15A | 59.8° | 60.0° |
| H14A | C14 | C15 | C21 | 59.5° | 60.0° |
| H14A | C14 | C15 | H15 | 60.5° | 60.0° |
| H14A | C14 | C15 | H15A | 179.6° | 180.0° |
| C21 | C15 | H15 | H15A | 119.9° | 120.0° |
| C15 | C21 | C22 | C26 | 180.0° | 179.7° |
| C15 | C21 | C22 | C23 | 179.3° | 180.0° |
| C15 | C21 | C22 | H22 | 0.7° | 0.0° |
| C15 | C21 | C26 | C25 | 179.7° | 179.7° |
| C15 | C21 | C26 | H26 | 0.3° | 0.4° |
| H15 | C15 | C21 | C22 | 73.8° | 30.0° |
| H15 | C15 | C21 | C26 | 106.2° | 149.7° |
| H15A | C15 | C21 | C22 | 46.1° | 150.0° |
| H15A | C15 | C21 | C26 | 133.9° | 29.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.5° |
| C22 | C21 | C26 | H26 | 179.8° | 179.9° |
| C26 | C21 | C22 | C23 | 0.6° | 0.2° |
| C26 | C21 | C22 | H22 | 179.4° | 179.8° |
| C21 | C26 | C25 | C24 | 0.6° | 0.6° |
| C21 | C26 | C25 | F25 | 179.2° | 179.8° |
| C21 | C26 | C25 | H26 | 180.0° | 179.4° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C22 | C23 | C24 | H24 | 179.3° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | F25 | 178.8° | 180.0° |
| C23 | C24 | C25 | C26 | 1.1° | 0.3° |
| H23 | C23 | C24 | C25 | 179.3° | 180.0° |
| H23 | C23 | C24 | H24 | 0.7° | 0.0° |
| C24 | C25 | F25 | C26 | 179.9° | 179.7° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| H24 | C24 | C25 | F25 | 1.2° | 0.0° |
| H24 | C24 | C25 | C26 | 178.9° | 179.7° |
| F25 | C25 | C26 | H26 | 0.7° | 0.4° |
