6P3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | N13 | doub | 1.33Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | O22 | doub | 1.22Å | 1.19Å | |
| C21 | O23 | sing | 1.35Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| O23 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.1° | 120.3° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C4 | C3 | H2 | 119.9° | 119.9° |
| C3 | C4 | H3 | 120.5° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H3 | 120.5° | 119.9° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C3 | C2 | C1 | 121.5° | 119.9° |
| C3 | C2 | H1 | 119.3° | 120.1° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C5 | C6 | C1 | 121.5° | 119.9° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 119.3° | 120.0° |
| C2 | C1 | C6 | 117.6° | 119.7° |
| C2 | C1 | C12 | 119.5° | 120.2° |
| C1 | C2 | H1 | 119.3° | 120.0° |
| C6 | C1 | C12 | 122.9° | 120.1° |
| C1 | C6 | H5 | 119.3° | 120.1° |
| C1 | C12 | N13 | 117.5° | 119.6° |
| C1 | C12 | C17 | 124.4° | 119.6° |
| N13 | C12 | C17 | 118.1° | 120.8° |
| C12 | N13 | C14 | 122.4° | 121.8° |
| C12 | C17 | C16 | 119.8° | 119.2° |
| C12 | C17 | H8 | 120.1° | 120.4° |
| N13 | C14 | C15 | 121.7° | 120.7° |
| N13 | C14 | H6 | 119.1° | 119.7° |
| C17 | C16 | C15 | 120.8° | 118.4° |
| C17 | C16 | H7 | 119.6° | 120.8° |
| C16 | C17 | H8 | 120.1° | 120.4° |
| C14 | C15 | C16 | 117.2° | 119.1° |
| C14 | C15 | C21 | 120.2° | 120.4° |
| C15 | C14 | H6 | 119.2° | 119.7° |
| C16 | C15 | C21 | 122.6° | 120.5° |
| C15 | C16 | H7 | 119.6° | 120.8° |
| C15 | C21 | O22 | 120.8° | 120.0° |
| C15 | C21 | O23 | 116.9° | 120.0° |
| O22 | C21 | O23 | 122.4° | 120.0° |
| C21 | O23 | H9 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | C12 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.4° |
| C5 | C6 | C1 | H5 | 180.0° | 179.6° |
| C5 | C6 | C1 | C12 | 179.3° | 179.8° |
| C6 | C5 | C4 | H3 | 179.9° | 179.8° |
| C2 | C1 | C6 | C12 | 179.3° | 179.8° |
| C2 | C1 | C12 | N13 | 26.3° | 0.0° |
| C2 | C1 | C12 | C17 | 154.0° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C6 | C1 | C12 | N13 | 152.9° | 179.8° |
| C6 | C1 | C12 | C17 | 26.7° | 0.5° |
| C6 | C1 | C2 | H1 | 179.9° | 179.8° |
| C1 | C6 | C5 | H4 | 179.8° | 179.8° |
| C1 | C12 | N13 | C17 | 179.7° | 179.7° |
| C1 | C12 | N13 | C14 | 179.4° | 180.0° |
| C1 | C12 | C17 | C16 | 179.4° | 179.7° |
| C12 | C1 | C2 | H1 | 0.6° | 0.0° |
| C12 | C1 | C6 | H5 | 0.7° | 0.2° |
| C1 | C12 | C17 | H8 | 0.6° | 0.0° |
| N13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C12 | N13 | C14 | C15 | 0.1° | 0.0° |
| C12 | N13 | C14 | H6 | 180.0° | 180.0° |
| N13 | C12 | C17 | H8 | 179.8° | 179.8° |
| C17 | C12 | N13 | C14 | 0.2° | 0.3° |
| C12 | C17 | C16 | H8 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.6° |
| C12 | C17 | C16 | H7 | 180.0° | 179.7° |
| N13 | C14 | C15 | H6 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 0.1° | 0.0° |
| N13 | C14 | C15 | C21 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | H7 | 180.0° | 179.8° |
| C17 | C16 | C15 | C21 | 179.4° | 179.8° |
| C14 | C15 | C16 | C21 | 179.5° | 180.0° |
| C14 | C15 | C21 | O22 | 21.4° | 180.0° |
| C14 | C15 | C21 | O23 | 159.5° | 0.0° |
| C14 | C15 | C16 | H7 | 179.9° | 179.9° |
| C16 | C15 | C21 | O22 | 158.1° | 0.0° |
| C16 | C15 | C21 | O23 | 21.0° | 180.0° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C17 | H8 | 179.9° | 179.8° |
| C15 | C21 | O22 | O23 | 179.0° | 180.0° |
| C21 | C15 | C14 | H6 | 0.6° | 0.0° |
| C21 | C15 | C16 | H7 | 0.6° | 0.0° |
| C15 | C21 | O23 | H9 | 179.1° | 180.0° |
| O22 | C21 | O23 | H9 | 0.0° | 0.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H3 | C4 | C5 | H4 | 0.2° | 0.1° |
| H4 | C5 | C6 | H5 | 0.2° | 0.2° |
| H7 | C16 | C17 | H8 | 0.1° | 0.0° |
