A1MCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | C10 | sing | 1.42Å | 1.42Å | |
| C01 | C02 | doub | 1.36Å | 1.49Å | |
| C16 | C02 | sing | 1.48Å | 1.54Å | |
| C10 | C09 | sing | 1.47Å | 1.49Å | |
| O12 | C08 | sing | 1.36Å | 1.40Å | |
| C02 | O03 | sing | 1.34Å | 1.48Å | |
| C09 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| O03 | C04 | sing | 1.35Å | 1.53Å | |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | O14 | sing | 1.36Å | 1.41Å | |
| C06 | O13 | sing | 1.36Å | 1.40Å | |
| O14 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| O12 | H11 | sing | 0.97Å | 0.95Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 118.9° | 120.4° |
| C19 | C20 | C21 | 121.1° | 120.2° |
| C19 | C20 | H5 | 119.4° | 119.9° |
| C20 | C19 | H14 | 120.6° | 119.8° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | H13 | 119.9° | 120.0° |
| C18 | C19 | H14 | 120.6° | 119.8° |
| C20 | C21 | C16 | 120.2° | 119.8° |
| C21 | C20 | H5 | 119.4° | 119.9° |
| C20 | C21 | H6 | 119.9° | 120.1° |
| O11 | C10 | C01 | 120.5° | 121.3° |
| O11 | C10 | C09 | 121.2° | 121.3° |
| C18 | C17 | C16 | 121.3° | 119.9° |
| C18 | C17 | H4 | 119.4° | 120.1° |
| C17 | C18 | H13 | 119.9° | 119.9° |
| C21 | C16 | C17 | 118.3° | 119.7° |
| C21 | C16 | C02 | 122.2° | 120.2° |
| C16 | C21 | H6 | 119.9° | 120.1° |
| C17 | C16 | C02 | 119.5° | 120.1° |
| C16 | C17 | H4 | 119.3° | 120.1° |
| C10 | C01 | C02 | 111.8° | 119.6° |
| C01 | C10 | C09 | 118.3° | 117.4° |
| C10 | C01 | H7 | 124.1° | 120.2° |
| C01 | C02 | C16 | 114.0° | 118.7° |
| C01 | C02 | O03 | 113.6° | 122.5° |
| C02 | C01 | H7 | 124.1° | 120.2° |
| C16 | C02 | O03 | 119.2° | 118.8° |
| C10 | C09 | C08 | 120.6° | 121.3° |
| C10 | C09 | C04 | 120.1° | 118.5° |
| O12 | C08 | C09 | 119.8° | 120.2° |
| O12 | C08 | C07 | 118.8° | 120.2° |
| C08 | O12 | H11 | 109.5° | 114.0° |
| C02 | O03 | C04 | 113.9° | 122.3° |
| C08 | C09 | C04 | 119.3° | 120.3° |
| C09 | C08 | C07 | 121.4° | 119.5° |
| C09 | C04 | O03 | 119.0° | 119.7° |
| C09 | C04 | C05 | 119.5° | 119.4° |
| C08 | C07 | C06 | 119.5° | 120.2° |
| C08 | C07 | H10 | 120.2° | 119.8° |
| O03 | C04 | C05 | 121.5° | 120.9° |
| C04 | C05 | C06 | 120.5° | 120.0° |
| C04 | C05 | O14 | 119.5° | 120.0° |
| C07 | C06 | C05 | 119.8° | 120.6° |
| C07 | C06 | O13 | 118.7° | 119.7° |
| C06 | C07 | H10 | 120.2° | 119.9° |
| C06 | C05 | O14 | 120.0° | 120.1° |
| C05 | C06 | O13 | 121.5° | 119.7° |
| C05 | O14 | C15 | 113.4° | 117.0° |
| C06 | O13 | H12 | 109.5° | 114.0° |
| O14 | C15 | H1 | 109.5° | 109.5° |
| O14 | C15 | H2 | 109.5° | 109.4° |
| O14 | C15 | H3 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H14 | 180.0° | 179.8° |
| C19 | C20 | C21 | H5 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.3° | 0.1° |
| C19 | C20 | C21 | C16 | 0.4° | 0.6° |
| C19 | C20 | C21 | H6 | 179.6° | 179.5° |
| C20 | C19 | C18 | H13 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.9° | 0.1° |
| C19 | C18 | C17 | H4 | 179.1° | 179.7° |
| C18 | C19 | C20 | H5 | 180.0° | 179.7° |
| C20 | C21 | C16 | H6 | 180.0° | 179.9° |
| C20 | C21 | C16 | C17 | 1.0° | 0.6° |
| C20 | C21 | C16 | C02 | 179.7° | 179.4° |
| C21 | C20 | C19 | H14 | 179.9° | 179.9° |
| O11 | C10 | C01 | C09 | 178.1° | 179.6° |
| O11 | C10 | C01 | C02 | 137.4° | 179.7° |
| O11 | C10 | C09 | C08 | 14.9° | 0.4° |
| O11 | C10 | C09 | C04 | 165.0° | 179.7° |
| O11 | C10 | C01 | H7 | 42.6° | 0.4° |
| C18 | C17 | C16 | C21 | 1.2° | 0.3° |
| C18 | C17 | C16 | H4 | 180.0° | 179.8° |
| C18 | C17 | C16 | C02 | 180.0° | 179.8° |
| C17 | C18 | C19 | H14 | 179.6° | 179.7° |
| C21 | C16 | C17 | C02 | 178.8° | 180.0° |
| C21 | C16 | C02 | C01 | 106.2° | 0.0° |
| C21 | C16 | C02 | O03 | 115.1° | 179.9° |
| C21 | C16 | C17 | H4 | 178.8° | 179.9° |
| C16 | C21 | C20 | H5 | 179.6° | 180.0° |
| C17 | C16 | C02 | C01 | 72.5° | 180.0° |
| C17 | C16 | C02 | O03 | 66.1° | 0.1° |
| C17 | C16 | C21 | H6 | 179.0° | 179.5° |
| C16 | C17 | C18 | H13 | 179.0° | 180.0° |
| C10 | C01 | C02 | H7 | 180.0° | 179.9° |
| C10 | C01 | C02 | C16 | 84.1° | 179.9° |
| C10 | C01 | C02 | O03 | 56.9° | 0.0° |
| C01 | C10 | C09 | C08 | 167.0° | 180.0° |
| C01 | C10 | C09 | C04 | 13.0° | 0.1° |
| C01 | C02 | C16 | O03 | 138.6° | 180.0° |
| C02 | C01 | C10 | C09 | 40.7° | 0.1° |
| C01 | C02 | O03 | C04 | 43.7° | 0.0° |
| C16 | C02 | O03 | C04 | 95.1° | 180.0° |
| C02 | C16 | C17 | H4 | 0.0° | 0.1° |
| C02 | C16 | C21 | H6 | 0.3° | 0.5° |
| C16 | C02 | C01 | H7 | 95.9° | 0.0° |
| C10 | C09 | C08 | O12 | 0.1° | 0.1° |
| C10 | C09 | C08 | C04 | 179.9° | 179.9° |
| C10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C10 | C09 | C04 | O03 | 0.3° | 0.0° |
| C10 | C09 | C04 | C05 | 179.9° | 179.9° |
| C09 | C10 | C01 | H7 | 139.3° | 180.0° |
| O12 | C08 | C09 | C07 | 179.9° | 179.9° |
| O12 | C08 | C09 | C04 | 179.9° | 180.0° |
| O12 | C08 | C07 | C06 | 180.0° | 180.0° |
| O12 | C08 | C07 | H10 | 0.0° | 0.1° |
| C02 | O03 | C04 | C09 | 15.4° | 0.0° |
| C02 | O03 | C04 | C05 | 164.4° | 180.0° |
| O03 | C02 | C01 | H7 | 123.2° | 179.9° |
| C08 | C09 | C04 | O03 | 179.6° | 179.9° |
| C08 | C09 | C04 | C05 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.1° |
| C09 | C08 | C07 | H10 | 179.9° | 180.0° |
| C09 | C08 | O12 | H11 | 5.7° | 90.0° |
| C04 | C09 | C08 | C07 | 0.3° | 0.1° |
| C09 | C04 | O03 | C05 | 179.8° | 179.9° |
| C09 | C04 | C05 | C06 | 0.0° | 0.0° |
| C09 | C04 | C05 | O14 | 179.6° | 180.0° |
| C08 | C07 | C06 | H10 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | O13 | 179.9° | 179.9° |
| C07 | C08 | O12 | H11 | 174.4° | 90.0° |
| O03 | C04 | C05 | C06 | 179.8° | 180.0° |
| O03 | C04 | C05 | O14 | 0.6° | 0.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | O14 | 179.6° | 180.0° |
| C04 | C05 | C06 | O13 | 179.9° | 180.0° |
| C04 | C05 | O14 | C15 | 97.8° | 90.0° |
| C07 | C06 | C05 | O13 | 180.0° | 180.0° |
| C07 | C06 | C05 | O14 | 179.7° | 180.0° |
| C07 | C06 | O13 | H12 | 180.0° | 90.0° |
| C06 | C05 | O14 | C15 | 81.9° | 90.0° |
| C05 | C06 | C07 | H10 | 179.9° | 179.9° |
| C05 | C06 | O13 | H12 | 0.0° | 90.0° |
| O14 | C05 | C06 | O13 | 0.3° | 0.0° |
| C05 | O14 | C15 | H1 | 180.0° | 180.0° |
| C05 | O14 | C15 | H2 | 60.0° | 60.1° |
| C05 | O14 | C15 | H3 | 60.0° | 59.9° |
| O13 | C06 | C07 | H10 | 0.1° | 0.1° |
| O14 | C15 | H1 | H2 | 120.0° | 119.9° |
| O14 | C15 | H1 | H3 | 120.0° | 120.1° |
| O14 | C15 | H2 | H3 | 120.0° | 120.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | C18 | H13 | 1.0° | 0.2° |
| H5 | C20 | C21 | H6 | 0.4° | 0.0° |
| H5 | C20 | C19 | H14 | 0.0° | 0.5° |
| H13 | C18 | C19 | H14 | 0.4° | 0.2° |
