BGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | O18 | doub | 1.21Å | 1.20Å | |
| C16 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.33Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| O10 | C8 | sing | 1.35Å | 1.28Å | |
| C8 | N7 | doub | 1.29Å | 1.27Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.71Å | Aromatic |
| N7 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| S9 | C5 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.3° | 119.9° |
| C15 | C16 | C11 | 119.1° | 120.1° |
| C16 | C15 | H5 | 120.4° | 120.0° |
| C15 | C16 | H6 | 120.4° | 119.9° |
| C15 | C14 | C17 | 120.4° | 120.2° |
| C15 | C14 | C13 | 120.8° | 119.7° |
| C14 | C15 | H5 | 120.4° | 120.0° |
| C14 | C17 | O18 | 117.3° | 120.0° |
| C17 | C14 | C13 | 118.8° | 120.1° |
| C14 | C17 | H7 | 121.3° | 120.0° |
| O18 | C17 | H7 | 121.4° | 120.0° |
| C16 | C11 | O10 | 116.7° | 119.9° |
| C16 | C11 | C12 | 122.2° | 120.2° |
| C11 | C16 | H6 | 120.5° | 119.9° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C14 | C13 | H4 | 119.6° | 120.0° |
| O10 | C11 | C12 | 121.1° | 119.9° |
| C11 | O10 | C8 | 123.0° | 118.0° |
| C11 | C12 | C13 | 117.8° | 120.1° |
| C11 | C12 | H3 | 121.1° | 120.0° |
| C13 | C12 | H3 | 121.1° | 120.0° |
| C12 | C13 | H4 | 119.6° | 120.0° |
| O10 | C8 | N7 | 128.5° | 124.8° |
| O10 | C8 | S9 | 111.9° | 124.8° |
| N7 | C8 | S9 | 119.6° | 110.4° |
| C8 | N7 | C4 | 113.7° | 118.0° |
| C8 | S9 | C5 | 82.8° | 90.4° |
| N7 | C4 | C5 | 108.6° | 112.8° |
| N7 | C4 | N3 | 132.6° | 128.5° |
| S9 | C5 | C4 | 115.3° | 108.5° |
| S9 | C5 | C6 | 124.4° | 131.5° |
| C5 | C4 | N3 | 118.8° | 118.7° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | N3 | C2 | 121.7° | 122.3° |
| C5 | C6 | C1 | 119.3° | 118.5° |
| C5 | C6 | H8 | 120.3° | 120.8° |
| N3 | C2 | C1 | 122.7° | 121.5° |
| N3 | C2 | H2 | 118.7° | 119.3° |
| C2 | C1 | C6 | 117.1° | 119.0° |
| C2 | C1 | H1 | 121.4° | 120.5° |
| C1 | C2 | H2 | 118.7° | 119.3° |
| C6 | C1 | H1 | 121.4° | 120.5° |
| C1 | C6 | H8 | 120.4° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 179.5° |
| C16 | C15 | C14 | C17 | 179.4° | 179.7° |
| C15 | C16 | C11 | H6 | 180.0° | 179.5° |
| C16 | C15 | C14 | C13 | 0.7° | 0.3° |
| C15 | C16 | C11 | O10 | 179.9° | 179.7° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C14 | C17 | C13 | 178.7° | 180.0° |
| C15 | C14 | C17 | O18 | 162.8° | 0.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.5° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H4 | 179.7° | 180.0° |
| C14 | C15 | C16 | H6 | 179.4° | 180.0° |
| C15 | C14 | C17 | H7 | 17.2° | 179.9° |
| C14 | C17 | O18 | H7 | 180.0° | 179.9° |
| C17 | C14 | C13 | C12 | 179.0° | 180.0° |
| C17 | C14 | C13 | H4 | 1.0° | 0.0° |
| C17 | C14 | C15 | H5 | 0.6° | 0.3° |
| O18 | C17 | C14 | C13 | 18.5° | 180.0° |
| C16 | C11 | O10 | C12 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.4° | 0.3° |
| C16 | C11 | O10 | C8 | 117.1° | 106.6° |
| C16 | C11 | C12 | H3 | 179.6° | 179.7° |
| C11 | C16 | C15 | H5 | 179.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H3 | 179.7° | 179.9° |
| C13 | C14 | C15 | H5 | 179.3° | 179.7° |
| C13 | C14 | C17 | H7 | 161.5° | 0.0° |
| O10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | O10 | C8 | N7 | 35.6° | 5.9° |
| C11 | O10 | C8 | S9 | 146.8° | 173.8° |
| O10 | C11 | C12 | H3 | 0.4° | 0.1° |
| O10 | C11 | C16 | H6 | 0.1° | 0.2° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C12 | C11 | O10 | C8 | 62.9° | 73.7° |
| C11 | C12 | C13 | H4 | 179.7° | 180.0° |
| C12 | C11 | C16 | H6 | 179.9° | 180.0° |
| O10 | C8 | N7 | S9 | 177.5° | 179.7° |
| O10 | C8 | N7 | C4 | 177.3° | 180.0° |
| O10 | C8 | S9 | C5 | 178.8° | 179.9° |
| N7 | C8 | S9 | C5 | 0.9° | 0.4° |
| C8 | N7 | C4 | C5 | 1.6° | 0.0° |
| C8 | N7 | C4 | N3 | 179.5° | 179.7° |
| S9 | C8 | N7 | C4 | 0.2° | 0.3° |
| C8 | S9 | C5 | C4 | 1.8° | 0.3° |
| C8 | S9 | C5 | C6 | 179.8° | 179.9° |
| N7 | C4 | C5 | S9 | 2.3° | 0.2° |
| N7 | C4 | C5 | N3 | 179.1° | 179.8° |
| N7 | C4 | C5 | C6 | 179.2° | 180.0° |
| N7 | C4 | N3 | C2 | 179.6° | 179.7° |
| S9 | C5 | C4 | C6 | 178.5° | 179.8° |
| S9 | C5 | C4 | N3 | 178.5° | 180.0° |
| S9 | C5 | C6 | C1 | 178.1° | 179.8° |
| S9 | C5 | C6 | H8 | 1.9° | 0.2° |
| C5 | C4 | N3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C4 | C5 | C6 | H8 | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | N3 | C2 | C1 | 1.1° | 0.0° |
| C4 | N3 | C2 | H2 | 178.9° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H8 | 180.0° | 179.6° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.7° | 0.3° |
| N3 | C2 | C1 | H1 | 179.3° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H8 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.3° | 179.8° |
| H1 | C1 | C2 | H2 | 0.7° | 0.0° |
| H1 | C1 | C6 | H8 | 0.0° | 0.2° |
| H3 | C12 | C13 | H4 | 0.3° | 0.1° |
| H5 | C15 | C16 | H6 | 0.6° | 0.5° |
