BMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.49Å | 1.51Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | O9 | sing | 1.37Å | 1.37Å | |
| C6 | O7 | sing | 1.37Å | 1.35Å | |
| O7 | C8 | sing | 1.44Å | 1.45Å | |
| C8 | O9 | sing | 1.44Å | 1.43Å | |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | N14 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.50Å | |
| N13 | N14 | sing | 1.29Å | 1.40Å | Aromatic |
| N13 | C18 | sing | 1.47Å | 1.49Å | |
| C15 | O16 | sing | 1.35Å | 1.26Å | |
| C15 | O17 | doub | 1.21Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 119.9° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C1 | C2 | C10 | 120.5° | 120.0° |
| C2 | C1 | H1 | 121.4° | 120.1° |
| C1 | C6 | C5 | 121.2° | 119.9° |
| C1 | C6 | O7 | 131.7° | 131.5° |
| C6 | C1 | H1 | 121.4° | 119.9° |
| C3 | C2 | C10 | 118.3° | 120.1° |
| C2 | C3 | C4 | 122.8° | 120.1° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C2 | C10 | C11 | 126.5° | 126.2° |
| C2 | C10 | N14 | 125.9° | 126.2° |
| C3 | C4 | C5 | 117.0° | 120.2° |
| C4 | C3 | H3 | 118.6° | 120.0° |
| C3 | C4 | H4 | 121.5° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | O9 | 131.5° | 131.4° |
| C5 | C4 | H4 | 121.5° | 119.9° |
| C6 | C5 | O9 | 107.8° | 108.6° |
| C5 | C6 | O7 | 107.1° | 108.6° |
| C5 | O9 | C8 | 110.1° | 105.4° |
| C6 | O7 | C8 | 110.7° | 105.5° |
| O7 | C8 | O9 | 104.0° | 103.7° |
| O7 | C8 | H8 | 111.4° | 110.6° |
| O7 | C8 | H8A | 111.3° | 110.6° |
| O9 | C8 | H8 | 111.3° | 110.7° |
| O9 | C8 | H8A | 111.3° | 110.5° |
| C11 | C10 | N14 | 107.6° | 107.6° |
| C10 | C11 | C12 | 108.9° | 105.3° |
| C10 | C11 | H11 | 125.5° | 127.4° |
| C10 | N14 | N13 | 106.7° | 110.7° |
| C11 | C12 | N13 | 105.5° | 106.5° |
| C11 | C12 | C15 | 126.8° | 126.8° |
| C12 | C11 | H11 | 125.6° | 127.3° |
| N13 | C12 | C15 | 127.6° | 126.8° |
| C12 | N13 | N14 | 111.3° | 109.9° |
| C12 | N13 | C18 | 133.3° | 125.1° |
| C12 | C15 | O16 | 119.5° | 120.0° |
| C12 | C15 | O17 | 118.8° | 120.0° |
| N14 | N13 | C18 | 115.4° | 125.0° |
| N13 | C18 | H18 | 109.5° | 109.5° |
| N13 | C18 | H18A | 109.4° | 109.5° |
| N13 | C18 | H18B | 109.5° | 109.4° |
| O16 | C15 | O17 | 121.7° | 120.0° |
| C15 | O16 | H16 | 109.5° | 117.0° |
| H8 | C8 | H8A | 107.5° | 110.6° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C10 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | O7 | 179.6° | 180.0° |
| C1 | C2 | C10 | C11 | 78.9° | 180.0° |
| C1 | C2 | C10 | N14 | 102.2° | 0.3° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | C10 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | O7 | 179.4° | 180.0° |
| C1 | C6 | C5 | O9 | 179.6° | 179.9° |
| C1 | C6 | O7 | C8 | 177.1° | 162.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C10 | C11 | 100.8° | 0.1° |
| C3 | C2 | C10 | N14 | 78.2° | 179.7° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C10 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | C10 | C11 | N14 | 179.1° | 179.8° |
| C2 | C10 | C11 | C12 | 179.4° | 180.0° |
| C2 | C10 | N14 | N13 | 180.0° | 179.8° |
| C10 | C2 | C1 | H1 | 0.0° | 0.3° |
| C10 | C2 | C3 | H3 | 0.4° | 0.1° |
| C2 | C10 | C11 | H11 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | O9 | 179.1° | 179.9° |
| C4 | C5 | C6 | O9 | 179.6° | 180.0° |
| C4 | C5 | C6 | O7 | 179.4° | 180.0° |
| C4 | C5 | O9 | C8 | 177.5° | 162.6° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C5 | C6 | O7 | C8 | 3.6° | 17.3° |
| C6 | C5 | O9 | C8 | 2.0° | 17.5° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| O9 | C5 | C6 | O7 | 1.0° | 0.1° |
| C5 | O9 | C8 | O7 | 4.1° | 27.4° |
| O9 | C5 | C4 | H4 | 0.9° | 0.1° |
| C5 | O9 | C8 | H8 | 124.1° | 91.3° |
| C5 | O9 | C8 | H8A | 115.9° | 145.9° |
| C6 | O7 | C8 | O9 | 4.8° | 27.3° |
| O7 | C6 | C1 | H1 | 0.4° | 0.3° |
| C6 | O7 | C8 | H8 | 124.8° | 91.4° |
| C6 | O7 | C8 | H8A | 115.2° | 145.8° |
| O7 | C8 | O9 | H8 | 120.0° | 118.6° |
| O7 | C8 | O9 | H8A | 120.0° | 118.5° |
| O7 | C8 | H8 | H8A | 122.2° | 122.8° |
| O9 | C8 | H8 | H8A | 122.2° | 122.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.5° | 0.0° |
| C10 | C11 | C12 | C15 | 179.7° | 180.0° |
| C11 | C10 | N14 | N13 | 0.9° | 0.5° |
| N14 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | N14 | N13 | C12 | 1.2° | 0.5° |
| C10 | N14 | N13 | C18 | 179.8° | 179.8° |
| N14 | C10 | C11 | H11 | 179.8° | 179.8° |
| C11 | C12 | N13 | C15 | 179.2° | 180.0° |
| C11 | C12 | N13 | N14 | 1.1° | 0.3° |
| C11 | C12 | N13 | C18 | 179.3° | 180.0° |
| C11 | C12 | C15 | O16 | 177.2° | 180.0° |
| C11 | C12 | C15 | O17 | 3.3° | 0.1° |
| C12 | N13 | N14 | C18 | 178.6° | 179.7° |
| N13 | C12 | C15 | O16 | 3.8° | 0.0° |
| N13 | C12 | C15 | O17 | 175.8° | 180.0° |
| N13 | C12 | C11 | H11 | 179.5° | 179.9° |
| C12 | N13 | C18 | H18 | 178.2° | 90.0° |
| C12 | N13 | C18 | H18A | 61.8° | 150.0° |
| C12 | N13 | C18 | H18B | 58.2° | 30.0° |
| C15 | C12 | N13 | N14 | 179.7° | 179.7° |
| C15 | C12 | N13 | C18 | 1.5° | 0.0° |
| C12 | C15 | O16 | O17 | 179.5° | 179.9° |
| C15 | C12 | C11 | H11 | 0.3° | 0.0° |
| C12 | C15 | O16 | H16 | 179.5° | 180.0° |
| N14 | N13 | C18 | H18 | 0.0° | 89.7° |
| N14 | N13 | C18 | H18A | 120.0° | 30.3° |
| N14 | N13 | C18 | H18B | 120.0° | 150.3° |
| N13 | C18 | H18 | H18A | 120.0° | 120.0° |
| N13 | C18 | H18 | H18B | 120.0° | 119.9° |
| N13 | C18 | H18A | H18B | 120.0° | 119.9° |
| O17 | C15 | O16 | H16 | 0.0° | 0.1° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
