1PK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.36Å | |
| C9 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| N7 | C11 | doub | 1.31Å | 1.37Å | |
| C12 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.36Å | |
| C11 | N5 | sing | 1.37Å | 1.36Å | |
| C11 | N14 | sing | 1.37Å | 1.36Å | |
| N14 | H1 | sing | 0.97Å | 1.00Å | |
| N14 | H2 | sing | 0.97Å | 1.00Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C13 | C8 | 120.7° | 121.7° |
| C13 | C10 | C4 | 120.1° | 120.0° |
| C10 | C13 | H5 | 119.7° | 119.1° |
| C13 | C10 | H6 | 119.9° | 120.0° |
| C13 | C8 | C3 | 119.3° | 120.3° |
| C13 | C8 | H4 | 120.4° | 119.9° |
| C8 | C13 | H5 | 119.7° | 119.2° |
| C10 | C4 | C9 | 121.2° | 122.1° |
| C10 | C4 | C1 | 119.2° | 118.9° |
| C4 | C10 | H6 | 120.0° | 120.1° |
| C8 | C3 | C1 | 120.3° | 118.8° |
| C8 | C3 | N7 | 119.7° | 122.3° |
| C3 | C8 | H4 | 120.3° | 119.9° |
| C9 | C4 | C1 | 119.6° | 118.9° |
| C4 | C9 | C12 | 120.0° | 119.8° |
| C4 | C9 | H7 | 120.0° | 120.1° |
| C4 | C1 | C3 | 120.3° | 120.3° |
| C4 | C1 | C2 | 120.4° | 120.2° |
| C1 | C3 | N7 | 120.0° | 118.9° |
| C3 | C1 | C2 | 119.3° | 119.5° |
| C3 | N7 | C11 | 119.9° | 121.4° |
| C9 | C12 | C6 | 120.2° | 121.5° |
| C12 | C9 | H7 | 120.0° | 120.1° |
| C9 | C12 | H8 | 119.9° | 119.2° |
| C1 | C2 | C6 | 119.4° | 119.3° |
| C1 | C2 | N5 | 118.8° | 118.0° |
| N7 | C11 | N5 | 121.2° | 122.6° |
| N7 | C11 | N14 | 118.3° | 118.7° |
| C12 | C6 | C2 | 120.4° | 120.2° |
| C6 | C12 | H8 | 119.9° | 119.2° |
| C12 | C6 | H9 | 119.8° | 119.9° |
| C6 | C2 | N5 | 121.8° | 122.7° |
| C2 | C6 | H9 | 119.8° | 119.9° |
| C2 | N5 | C11 | 120.8° | 119.6° |
| C2 | N5 | H3 | 119.6° | 120.2° |
| N5 | C11 | N14 | 120.4° | 118.7° |
| C11 | N5 | H3 | 119.6° | 120.2° |
| C11 | N14 | H1 | 120.0° | 120.0° |
| C11 | N14 | H2 | 120.0° | 120.0° |
| H1 | N14 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C13 | C8 | H5 | 180.0° | 180.0° |
| C13 | C10 | C4 | H6 | 180.0° | 180.0° |
| C10 | C13 | C8 | C3 | 0.2° | 0.0° |
| C13 | C10 | C4 | C9 | 179.8° | 180.0° |
| C13 | C10 | C4 | C1 | 0.6° | 0.0° |
| C10 | C13 | C8 | H4 | 179.8° | 180.0° |
| C8 | C13 | C10 | C4 | 0.1° | 0.0° |
| C13 | C8 | C3 | H4 | 180.0° | 180.0° |
| C13 | C8 | C3 | C1 | 0.1° | 0.0° |
| C13 | C8 | C3 | N7 | 179.8° | 179.7° |
| C8 | C13 | C10 | H6 | 179.9° | 179.9° |
| C10 | C4 | C9 | C1 | 179.1° | 180.0° |
| C10 | C4 | C1 | C3 | 0.9° | 0.0° |
| C10 | C4 | C9 | C12 | 179.9° | 179.9° |
| C10 | C4 | C1 | C2 | 179.8° | 179.9° |
| C4 | C10 | C13 | H5 | 179.9° | 180.0° |
| C10 | C4 | C9 | H7 | 0.1° | 0.0° |
| C8 | C3 | C1 | C4 | 0.6° | 0.0° |
| C8 | C3 | C1 | N7 | 179.7° | 179.7° |
| C8 | C3 | C1 | C2 | 179.5° | 180.0° |
| C8 | C3 | N7 | C11 | 179.7° | 179.7° |
| C3 | C8 | C13 | H5 | 179.8° | 180.0° |
| C9 | C4 | C1 | C3 | 179.9° | 179.9° |
| C4 | C9 | C12 | H7 | 180.0° | 179.9° |
| C9 | C4 | C1 | C2 | 1.1° | 0.0° |
| C4 | C9 | C12 | C6 | 0.6° | 0.0° |
| C9 | C4 | C10 | H6 | 0.2° | 0.0° |
| C4 | C9 | C12 | H8 | 179.4° | 180.0° |
| C4 | C1 | C3 | C2 | 178.9° | 179.9° |
| C4 | C1 | C3 | N7 | 179.6° | 179.7° |
| C1 | C4 | C9 | C12 | 0.9° | 0.0° |
| C4 | C1 | C2 | C6 | 0.9° | 0.0° |
| C4 | C1 | C2 | N5 | 179.8° | 179.4° |
| C1 | C4 | C10 | H6 | 179.3° | 180.0° |
| C1 | C4 | C9 | H7 | 179.1° | 180.0° |
| C1 | C3 | N7 | C11 | 0.0° | 0.0° |
| C3 | C1 | C2 | C6 | 179.8° | 179.9° |
| C3 | C1 | C2 | N5 | 1.4° | 0.5° |
| C1 | C3 | C8 | H4 | 179.9° | 180.0° |
| N7 | C3 | C1 | C2 | 0.8° | 0.2° |
| C3 | N7 | C11 | N5 | 0.1° | 0.0° |
| C3 | N7 | C11 | N14 | 179.9° | 179.8° |
| N7 | C3 | C8 | H4 | 0.2° | 0.3° |
| C9 | C12 | C6 | H8 | 180.0° | 180.0° |
| C9 | C12 | C6 | C2 | 0.4° | 0.0° |
| C9 | C12 | C6 | H9 | 179.6° | 180.0° |
| C1 | C2 | C6 | C12 | 0.5° | 0.0° |
| C1 | C2 | C6 | N5 | 178.8° | 179.4° |
| C1 | C2 | N5 | C11 | 1.3° | 0.5° |
| C1 | C2 | N5 | H3 | 178.7° | 179.5° |
| C1 | C2 | C6 | H9 | 179.5° | 180.0° |
| N7 | C11 | N5 | C2 | 0.5° | 0.2° |
| N7 | C11 | N5 | N14 | 179.9° | 179.8° |
| N7 | C11 | N14 | H1 | 0.0° | 179.7° |
| N7 | C11 | N14 | H2 | 180.0° | 0.5° |
| N7 | C11 | N5 | H3 | 179.5° | 179.7° |
| C12 | C6 | C2 | H9 | 180.0° | 180.0° |
| C12 | C6 | C2 | N5 | 179.4° | 179.5° |
| C6 | C12 | C9 | H7 | 179.4° | 179.9° |
| C6 | C2 | N5 | C11 | 179.9° | 179.9° |
| C6 | C2 | N5 | H3 | 0.1° | 0.1° |
| C2 | C6 | C12 | H8 | 179.6° | 180.0° |
| C2 | N5 | C11 | H3 | 180.0° | 180.0° |
| C2 | N5 | C11 | N14 | 179.4° | 180.0° |
| N5 | C2 | C6 | H9 | 0.6° | 0.6° |
| N5 | C11 | N14 | H1 | 179.9° | 0.0° |
| N5 | C11 | N14 | H2 | 0.1° | 179.7° |
| C11 | N14 | H1 | H2 | 180.0° | 179.7° |
| N14 | C11 | N5 | H3 | 0.6° | 0.0° |
| H4 | C8 | C13 | H5 | 0.2° | 0.0° |
| H5 | C13 | C10 | H6 | 0.1° | 0.0° |
| H7 | C9 | C12 | H8 | 0.6° | 0.0° |
| H8 | C12 | C6 | H9 | 0.4° | 0.0° |
