8MC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | C5 | sing | 1.36Å | 1.37Å | |
| O4 | C11 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.47Å | 1.39Å | |
| C8 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C | O | doub | 1.21Å | 1.25Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | |
| C4 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O3 | sing | 1.35Å | 1.27Å | |
| C10 | C1 | sing | 1.41Å | 1.40Å | |
| O3 | C1 | sing | 1.34Å | 1.26Å | |
| C1 | O2 | doub | 1.22Å | 1.25Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 36.67Å | |
| OXT | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.0° | 120.4° |
| C6 | C7 | C8 | 120.4° | 119.8° |
| C6 | C7 | H5 | 119.8° | 120.1° |
| C7 | C6 | H6 | 120.0° | 119.8° |
| C6 | C5 | O4 | 118.8° | 119.8° |
| C6 | C5 | C4 | 119.6° | 120.6° |
| C5 | C6 | H6 | 120.0° | 119.8° |
| C7 | C8 | C9 | 120.8° | 121.0° |
| C7 | C8 | C2 | 120.1° | 120.1° |
| C8 | C7 | H5 | 119.8° | 120.1° |
| C5 | O4 | C11 | 120.9° | 117.0° |
| O4 | C5 | C4 | 121.6° | 119.7° |
| O4 | C11 | H7 | 109.5° | 109.5° |
| O4 | C11 | H8 | 109.5° | 109.5° |
| O4 | C11 | H9 | 109.5° | 109.4° |
| C5 | C4 | C2 | 120.5° | 119.8° |
| C5 | C4 | H10 | 119.7° | 120.1° |
| C | CA | C9 | 108.7° | 109.5° |
| CA | C | O | 120.1° | 120.0° |
| C | CA | H2 | 109.7° | 109.5° |
| C | CA | H3 | 109.7° | 109.5° |
| CA | C | OXT | 120.0° | 120.0° |
| CA | C9 | C8 | 122.4° | 120.9° |
| CA | C9 | C10 | 120.6° | 120.9° |
| C9 | CA | H2 | 109.7° | 109.4° |
| C9 | CA | H3 | 109.6° | 109.4° |
| C9 | C8 | C2 | 119.0° | 118.9° |
| C8 | C9 | C10 | 117.0° | 118.2° |
| C8 | C2 | C4 | 119.3° | 119.4° |
| C8 | C2 | O3 | 120.5° | 119.9° |
| O | C | OXT | 13.5° | 120.0° |
| C9 | C10 | C1 | 118.0° | 119.8° |
| C9 | C10 | H4 | 121.0° | 120.1° |
| C4 | C2 | O3 | 120.2° | 120.7° |
| C2 | C4 | H10 | 119.8° | 120.1° |
| C2 | O3 | C1 | 123.4° | 121.4° |
| C10 | C1 | O3 | 122.0° | 121.7° |
| C10 | C1 | O2 | 118.9° | 119.1° |
| C1 | C10 | H4 | 121.0° | 120.1° |
| O3 | C1 | O2 | 119.1° | 119.1° |
| H2 | CA | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| C | OXT | H1 | 90.0° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | O4 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | C2 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | O4 | C4 | 179.3° | 180.0° |
| C6 | C5 | O4 | C11 | 165.7° | 0.0° |
| C6 | C5 | C4 | C2 | 1.0° | 0.1° |
| C5 | C6 | C7 | H5 | 179.4° | 179.9° |
| C6 | C5 | C4 | H10 | 179.0° | 179.9° |
| C7 | C8 | C9 | CA | 1.5° | 0.0° |
| C7 | C8 | C9 | C2 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 179.7° | 179.8° |
| C7 | C8 | C2 | C4 | 0.2° | 0.0° |
| C7 | C8 | C2 | O3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| O4 | C5 | C4 | C2 | 179.7° | 179.9° |
| O4 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | O4 | C11 | H7 | 180.0° | 60.0° |
| C5 | O4 | C11 | H8 | 60.0° | 60.0° |
| C5 | O4 | C11 | H9 | 60.0° | 180.0° |
| O4 | C5 | C4 | H10 | 0.3° | 0.0° |
| C11 | O4 | C5 | C4 | 14.9° | 179.9° |
| O4 | C11 | H7 | H8 | 120.0° | 120.1° |
| O4 | C11 | H7 | H9 | 120.0° | 120.0° |
| O4 | C11 | H8 | H9 | 120.0° | 120.0° |
| C5 | C4 | C2 | C8 | 0.3° | 0.1° |
| C5 | C4 | C2 | H10 | 180.0° | 180.0° |
| C5 | C4 | C2 | O3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 178.9° | 179.9° |
| C | CA | C9 | H2 | 119.9° | 120.0° |
| C | CA | C9 | H3 | 119.9° | 120.0° |
| C | CA | C9 | C8 | 88.5° | 85.3° |
| CA | C | O | OXT | 93.2° | 179.8° |
| C | CA | C9 | C10 | 89.6° | 95.0° |
| C | CA | H2 | H3 | 120.4° | 120.1° |
| CA | C | OXT | H1 | 90.0° | 179.7° |
| CA | C9 | C8 | C10 | 178.2° | 179.8° |
| CA | C9 | C8 | C2 | 178.9° | 180.0° |
| C9 | CA | C | O | 45.2° | 0.0° |
| CA | C9 | C10 | C1 | 178.8° | 180.0° |
| C9 | CA | H2 | H3 | 120.4° | 119.9° |
| CA | C9 | C10 | H4 | 1.2° | 0.0° |
| C9 | CA | C | OXT | 60.8° | 179.8° |
| C9 | C8 | C2 | C4 | 179.7° | 180.0° |
| C9 | C8 | C2 | O3 | 0.4° | 0.0° |
| C8 | C9 | C10 | C1 | 0.6° | 0.2° |
| C8 | C9 | CA | H2 | 151.6° | 154.7° |
| C8 | C9 | CA | H3 | 31.4° | 34.8° |
| C8 | C9 | C10 | H4 | 179.4° | 179.8° |
| C9 | C8 | C7 | H5 | 0.4° | 0.1° |
| C2 | C8 | C9 | C10 | 0.7° | 0.2° |
| C8 | C2 | C4 | O3 | 179.8° | 179.9° |
| C8 | C2 | O3 | C1 | 0.0° | 0.3° |
| C2 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C2 | C4 | H10 | 179.7° | 180.0° |
| O | C | CA | H2 | 74.7° | 120.0° |
| O | C | CA | H3 | 165.1° | 119.9° |
| O | C | OXT | H1 | 90.0° | 0.1° |
| C9 | C10 | C1 | H4 | 180.0° | 180.0° |
| C9 | C10 | C1 | O3 | 0.2° | 0.0° |
| C9 | C10 | C1 | O2 | 179.9° | 180.0° |
| C10 | C9 | CA | H2 | 30.3° | 25.1° |
| C10 | C9 | CA | H3 | 150.5° | 145.0° |
| C4 | C2 | O3 | C1 | 179.8° | 179.8° |
| C2 | O3 | C1 | C10 | 0.1° | 0.3° |
| C2 | O3 | C1 | O2 | 179.6° | 179.7° |
| O3 | C2 | C4 | H10 | 0.5° | 0.0° |
| C10 | C1 | O3 | O2 | 179.7° | 180.0° |
| O3 | C1 | C10 | H4 | 179.8° | 179.9° |
| O2 | C1 | C10 | H4 | 0.1° | 0.0° |
| H2 | CA | C | OXT | 59.0° | 59.8° |
| H3 | CA | C | OXT | 179.3° | 60.3° |
| H5 | C7 | C6 | H6 | 0.6° | 0.1° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
