M3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.45Å | |
| N05 | C04 | sing | 1.38Å | 1.45Å | |
| C04 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| N12 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C19 | sing | 1.42Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | BR1 | sing | 1.89Å | 1.94Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N05 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.1° | 120.1° |
| C09 | C08 | C07 | 120.0° | 120.1° |
| C09 | C08 | H4 | 120.0° | 119.9° |
| C08 | C09 | H5 | 120.0° | 119.9° |
| C09 | C10 | C11 | 119.8° | 120.1° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H5 | 119.9° | 119.9° |
| C08 | C07 | C06 | 120.1° | 119.9° |
| C08 | C07 | H3 | 120.0° | 120.1° |
| C07 | C08 | H4 | 120.0° | 120.0° |
| C10 | C11 | C06 | 120.1° | 119.9° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C10 | C11 | H6 | 119.9° | 120.1° |
| C07 | C06 | C11 | 119.9° | 119.9° |
| C07 | C06 | N05 | 119.2° | 120.1° |
| C06 | C07 | H3 | 120.0° | 120.0° |
| C11 | C06 | N05 | 120.9° | 120.0° |
| C06 | C11 | H6 | 119.9° | 120.0° |
| C06 | N05 | C04 | 121.2° | 120.0° |
| C06 | N05 | H11 | 119.4° | 120.0° |
| N05 | C04 | N12 | 119.4° | 118.7° |
| N05 | C04 | N03 | 119.3° | 118.6° |
| C04 | N05 | H11 | 119.4° | 120.0° |
| N12 | C04 | N03 | 121.2° | 122.7° |
| C04 | N12 | C13 | 121.2° | 120.5° |
| C04 | N03 | C02 | 121.0° | 121.5° |
| N12 | C13 | C14 | 120.5° | 121.9° |
| N12 | C13 | C19 | 119.2° | 118.7° |
| N03 | C02 | C19 | 119.3° | 118.3° |
| N03 | C02 | N01 | 120.3° | 120.9° |
| C14 | C13 | C19 | 120.3° | 119.3° |
| C13 | C14 | C15 | 119.8° | 119.6° |
| C13 | C14 | H7 | 120.1° | 120.2° |
| C13 | C19 | C02 | 118.2° | 118.3° |
| C13 | C19 | C18 | 119.9° | 119.7° |
| C14 | C15 | C16 | 119.8° | 121.0° |
| C14 | C15 | H2 | 120.1° | 119.5° |
| C15 | C14 | H7 | 120.1° | 120.2° |
| C19 | C02 | N01 | 120.4° | 120.9° |
| C02 | C19 | C18 | 121.9° | 122.0° |
| C02 | N01 | H9 | 109.5° | 120.0° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C19 | C18 | C16 | 119.7° | 119.5° |
| C19 | C18 | H8 | 120.1° | 120.2° |
| C15 | C16 | C18 | 120.5° | 120.9° |
| C15 | C16 | BR1 | 119.8° | 119.6° |
| C16 | C15 | H2 | 120.1° | 119.5° |
| C18 | C16 | BR1 | 119.7° | 119.5° |
| C16 | C18 | H8 | 120.2° | 120.3° |
| H9 | N01 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C09 | C08 | C07 | H4 | 180.0° | 179.1° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.8° |
| C08 | C09 | C10 | H1 | 180.0° | 179.6° |
| C09 | C08 | C07 | H3 | 179.9° | 179.7° |
| C10 | C09 | C08 | C07 | 0.1° | 0.6° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C06 | 0.0° | 0.3° |
| C10 | C09 | C08 | H4 | 179.9° | 179.7° |
| C09 | C10 | C11 | H6 | 179.9° | 179.7° |
| C08 | C07 | C06 | H3 | 180.0° | 179.5° |
| C08 | C07 | C06 | C11 | 0.1° | 0.5° |
| C08 | C07 | C06 | N05 | 179.9° | 179.5° |
| C07 | C08 | C09 | H5 | 179.9° | 179.5° |
| C10 | C11 | C06 | C07 | 0.0° | 0.0° |
| C10 | C11 | C06 | H6 | 180.0° | 180.0° |
| C10 | C11 | C06 | N05 | 179.9° | 179.9° |
| C11 | C10 | C09 | H5 | 180.0° | 179.9° |
| C07 | C06 | C11 | N05 | 179.9° | 180.0° |
| C07 | C06 | N05 | C04 | 138.0° | 146.0° |
| C06 | C07 | C08 | H4 | 179.9° | 180.0° |
| C07 | C06 | C11 | H6 | 179.9° | 180.0° |
| C07 | C06 | N05 | H11 | 41.9° | 34.0° |
| C11 | C06 | N05 | C04 | 42.0° | 34.0° |
| C06 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C06 | C07 | H3 | 179.9° | 180.0° |
| C11 | C06 | N05 | H11 | 138.0° | 146.0° |
| C06 | N05 | C04 | H11 | 180.0° | 180.0° |
| C06 | N05 | C04 | N12 | 25.6° | 174.5° |
| C06 | N05 | C04 | N03 | 154.4° | 5.6° |
| N05 | C06 | C07 | H3 | 0.1° | 0.0° |
| N05 | C06 | C11 | H6 | 0.1° | 0.0° |
| N05 | C04 | N12 | N03 | 179.9° | 179.9° |
| N05 | C04 | N12 | C13 | 179.9° | 180.0° |
| N05 | C04 | N03 | C02 | 180.0° | 180.0° |
| N12 | C04 | N03 | C02 | 0.1° | 0.1° |
| C04 | N12 | C13 | C14 | 179.9° | 180.0° |
| C04 | N12 | C13 | C19 | 0.1° | 0.0° |
| N12 | C04 | N05 | H11 | 154.4° | 5.5° |
| N03 | C04 | N12 | C13 | 0.1° | 0.1° |
| C04 | N03 | C02 | C19 | 0.2° | 0.0° |
| C04 | N03 | C02 | N01 | 179.9° | 179.9° |
| N03 | C04 | N05 | H11 | 25.7° | 174.4° |
| N12 | C13 | C14 | C19 | 179.9° | 179.9° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C19 | C02 | 0.1° | 0.0° |
| N12 | C13 | C19 | C18 | 179.8° | 180.0° |
| N12 | C13 | C14 | H7 | 0.1° | 0.1° |
| N03 | C02 | C19 | C13 | 0.1° | 0.0° |
| N03 | C02 | C19 | N01 | 179.9° | 180.0° |
| N03 | C02 | C19 | C18 | 180.0° | 180.0° |
| N03 | C02 | N01 | H9 | 0.0° | 180.0° |
| N03 | C02 | N01 | H10 | 120.0° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C14 | C13 | C19 | C02 | 180.0° | 179.9° |
| C14 | C13 | C19 | C18 | 0.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C19 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C19 | C02 | C18 | 179.9° | 180.0° |
| C13 | C19 | C02 | N01 | 180.0° | 180.0° |
| C13 | C19 | C18 | C16 | 0.1° | 0.1° |
| C19 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C19 | C18 | H8 | 179.9° | 179.9° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.0° | 0.0° |
| C14 | C15 | C16 | BR1 | 179.9° | 180.0° |
| C02 | C19 | C18 | C16 | 180.0° | 179.9° |
| C02 | C19 | C18 | H8 | 0.0° | 0.1° |
| C19 | C02 | N01 | H9 | 179.9° | 0.0° |
| C19 | C02 | N01 | H10 | 60.1° | 180.0° |
| N01 | C02 | C19 | C18 | 0.1° | 0.1° |
| C02 | N01 | H9 | H10 | 120.0° | 180.0° |
| C19 | C18 | C16 | C15 | 0.1° | 0.0° |
| C19 | C18 | C16 | H8 | 180.0° | 180.0° |
| C19 | C18 | C16 | BR1 | 179.9° | 180.0° |
| C15 | C16 | C18 | BR1 | 179.9° | 180.0° |
| C16 | C15 | C14 | H7 | 179.9° | 179.9° |
| C15 | C16 | C18 | H8 | 179.9° | 179.9° |
| C18 | C16 | C15 | H2 | 180.0° | 180.0° |
| BR1 | C16 | C15 | H2 | 0.1° | 0.0° |
| BR1 | C16 | C18 | H8 | 0.1° | 0.1° |
| H1 | C10 | C09 | H5 | 0.0° | 0.3° |
| H1 | C10 | C11 | H6 | 0.0° | 0.1° |
| H2 | C15 | C14 | H7 | 0.1° | 0.1° |
| H3 | C07 | C08 | H4 | 0.1° | 0.5° |
| H4 | C08 | C09 | H5 | 0.1° | 0.3° |
