M78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| N13 | C12 | sing | 1.35Å | 1.45Å | |
| C12 | C11 | sing | 1.48Å | 1.53Å | |
| C12 | O15 | doub | 1.22Å | 1.19Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C09 | C02 | sing | 1.47Å | 1.43Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.39Å | Aromatic |
| N05 | C03 | sing | 1.37Å | 1.32Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N13 | C12 | 120.6° | 120.0° |
| N13 | C14 | H10 | 109.5° | 109.4° |
| N13 | C14 | H11 | 109.5° | 109.5° |
| N13 | C14 | H12 | 109.4° | 109.5° |
| C14 | N13 | H14 | 119.7° | 120.0° |
| N13 | C12 | C11 | 118.8° | 120.0° |
| N13 | C12 | O15 | 120.5° | 120.0° |
| C12 | N13 | H14 | 119.7° | 120.0° |
| C11 | C12 | O15 | 120.7° | 120.0° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C12 | C11 | C08 | 118.8° | 120.0° |
| C10 | C11 | C08 | 120.3° | 120.1° |
| C11 | C10 | C09 | 119.7° | 119.4° |
| C11 | C10 | H1 | 120.1° | 120.3° |
| C11 | C08 | C07 | 120.1° | 120.7° |
| C11 | C08 | H9 | 119.9° | 119.7° |
| C10 | C09 | C06 | 119.8° | 120.0° |
| C10 | C09 | C02 | 133.3° | 134.0° |
| C09 | C10 | H1 | 120.2° | 120.3° |
| C08 | C07 | C06 | 119.8° | 120.2° |
| C08 | C07 | H8 | 120.1° | 119.9° |
| C07 | C08 | H9 | 120.0° | 119.6° |
| C06 | C09 | C02 | 106.9° | 106.0° |
| C09 | C06 | C07 | 120.4° | 119.6° |
| C09 | C06 | N05 | 107.8° | 107.1° |
| C09 | C02 | C01 | 127.7° | 126.5° |
| C09 | C02 | C03 | 105.6° | 106.9° |
| C01 | C02 | C03 | 126.7° | 126.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C07 | C06 | N05 | 131.7° | 133.3° |
| C06 | C07 | H8 | 120.1° | 119.9° |
| C06 | N05 | C03 | 110.8° | 110.0° |
| C06 | N05 | H13 | 124.6° | 125.0° |
| C02 | C03 | N05 | 108.8° | 109.9° |
| C02 | C03 | C04 | 126.3° | 125.0° |
| N05 | C03 | C04 | 124.9° | 125.1° |
| C03 | N05 | H13 | 124.6° | 125.0° |
| C03 | C04 | H5 | 109.5° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.4° |
| C03 | C04 | H7 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.4° | 109.5° |
| H5 | C04 | H7 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N13 | C12 | H14 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 179.8° | 180.0° |
| C14 | N13 | C12 | O15 | 0.5° | 0.0° |
| N13 | C14 | H10 | H11 | 120.0° | 120.0° |
| N13 | C14 | H10 | H12 | 120.0° | 120.0° |
| N13 | C14 | H11 | H12 | 120.0° | 120.0° |
| N13 | C12 | C11 | O15 | 179.3° | 180.0° |
| N13 | C12 | C11 | C10 | 172.3° | 180.0° |
| N13 | C12 | C11 | C08 | 7.4° | 0.0° |
| C12 | N13 | C14 | H10 | 180.0° | 179.9° |
| C12 | N13 | C14 | H11 | 60.0° | 60.0° |
| C12 | N13 | C14 | H12 | 60.0° | 60.1° |
| C12 | C11 | C10 | C08 | 179.6° | 180.0° |
| C12 | C11 | C10 | C09 | 179.8° | 180.0° |
| C12 | C11 | C08 | C07 | 179.9° | 179.5° |
| C12 | C11 | C10 | H1 | 0.2° | 0.2° |
| C12 | C11 | C08 | H9 | 0.1° | 0.2° |
| C11 | C12 | N13 | H14 | 0.2° | 0.0° |
| O15 | C12 | C11 | C10 | 7.0° | 0.0° |
| O15 | C12 | C11 | C08 | 173.3° | 180.0° |
| O15 | C12 | N13 | H14 | 179.5° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C08 | C07 | 0.2° | 0.5° |
| C11 | C10 | C09 | C06 | 0.2° | 0.3° |
| C11 | C10 | C09 | C02 | 179.9° | 179.7° |
| C10 | C11 | C08 | H9 | 179.7° | 179.8° |
| C08 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C08 | C07 | H9 | 180.0° | 179.3° |
| C11 | C08 | C07 | C06 | 0.3° | 0.8° |
| C08 | C11 | C10 | H1 | 179.8° | 179.8° |
| C11 | C08 | C07 | H8 | 179.7° | 179.7° |
| C10 | C09 | C06 | C02 | 180.0° | 180.0° |
| C10 | C09 | C02 | C01 | 0.0° | 0.0° |
| C10 | C09 | C06 | C07 | 0.2° | 0.0° |
| C10 | C09 | C06 | N05 | 179.9° | 180.0° |
| C10 | C09 | C02 | C03 | 180.0° | 180.0° |
| C08 | C07 | C06 | C09 | 0.3° | 0.5° |
| C08 | C07 | C06 | H8 | 180.0° | 179.5° |
| C08 | C07 | C06 | N05 | 179.8° | 179.4° |
| C06 | C09 | C02 | C01 | 180.0° | 180.0° |
| C09 | C06 | C07 | N05 | 179.9° | 180.0° |
| C06 | C09 | C02 | C03 | 0.0° | 0.0° |
| C09 | C06 | N05 | C03 | 0.2° | 0.0° |
| C06 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C06 | C07 | H8 | 179.7° | 180.0° |
| C09 | C06 | N05 | H13 | 179.8° | 179.9° |
| C09 | C02 | C01 | C03 | 180.0° | 179.9° |
| C02 | C09 | C06 | C07 | 179.8° | 180.0° |
| C02 | C09 | C06 | N05 | 0.1° | 0.0° |
| C09 | C02 | C03 | N05 | 0.1° | 0.0° |
| C09 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | C09 | C10 | H1 | 0.2° | 0.0° |
| C09 | C02 | C01 | H2 | 90.0° | 90.0° |
| C09 | C02 | C01 | H3 | 150.0° | 30.0° |
| C09 | C02 | C01 | H4 | 30.0° | 150.0° |
| C01 | C02 | C03 | N05 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C07 | C06 | N05 | C03 | 179.7° | 180.0° |
| C06 | C07 | C08 | H9 | 179.7° | 180.0° |
| C07 | C06 | N05 | H13 | 0.3° | 0.1° |
| C06 | N05 | C03 | C02 | 0.2° | 0.0° |
| C06 | N05 | C03 | H13 | 180.0° | 179.9° |
| C06 | N05 | C03 | C04 | 179.9° | 180.0° |
| N05 | C06 | C07 | H8 | 0.2° | 0.1° |
| C02 | C03 | N05 | C04 | 179.7° | 180.0° |
| C03 | C02 | C01 | H2 | 90.0° | 90.1° |
| C03 | C02 | C01 | H3 | 30.0° | 149.9° |
| C03 | C02 | C01 | H4 | 150.0° | 29.9° |
| C02 | C03 | C04 | H5 | 90.2° | 90.1° |
| C02 | C03 | C04 | H6 | 149.8° | 150.0° |
| C02 | C03 | C04 | H7 | 29.8° | 30.0° |
| C02 | C03 | N05 | H13 | 179.8° | 179.9° |
| N05 | C03 | C04 | H5 | 90.2° | 90.0° |
| N05 | C03 | C04 | H6 | 29.8° | 30.0° |
| N05 | C03 | C04 | H7 | 149.8° | 150.0° |
| C03 | C04 | H5 | H6 | 120.0° | 120.0° |
| C03 | C04 | H5 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C04 | C03 | N05 | H13 | 0.1° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.1° |
| H5 | C04 | H6 | H7 | 120.0° | 120.0° |
| H8 | C07 | C08 | H9 | 0.3° | 0.5° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H10 | C14 | N13 | H14 | 0.0° | 0.1° |
| H11 | C14 | N13 | H14 | 120.0° | 120.0° |
| H12 | C14 | N13 | H14 | 120.0° | 120.0° |
