SGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | OAB | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | CAH | sing | 1.42Å | 1.40Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.39Å | |
| C11 | N12 | sing | 1.35Å | 1.40Å | |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| N12 | CAI | sing | 1.38Å | 1.43Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | CAI | sing | 1.48Å | 1.42Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.78Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.42Å | |
| CAA | OAB | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 120.8° |
| C1 | C2 | C3 | 119.6° | 120.7° |
| C2 | C1 | H1 | 119.6° | 119.6° |
| C1 | C2 | H2 | 120.2° | 119.7° |
| C1 | C6 | C5 | 120.3° | 119.7° |
| C6 | C1 | H1 | 119.6° | 119.6° |
| C1 | C6 | H6 | 119.8° | 120.2° |
| C2 | C3 | C4 | 120.3° | 119.5° |
| C2 | C3 | OAB | 122.0° | 120.2° |
| C3 | C2 | H2 | 120.2° | 119.6° |
| C4 | C3 | OAB | 117.7° | 120.3° |
| C3 | C4 | C5 | 119.0° | 119.5° |
| C3 | C4 | CAH | 121.0° | 121.6° |
| C3 | OAB | CAA | 114.5° | 117.0° |
| C5 | C4 | CAH | 120.0° | 118.9° |
| C4 | C5 | C6 | 120.0° | 119.8° |
| C4 | C5 | C11 | 120.7° | 118.5° |
| C4 | CAH | CAI | 120.3° | 120.1° |
| C4 | CAH | HAH | 119.8° | 120.0° |
| C6 | C5 | C11 | 119.3° | 121.7° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C5 | C11 | N12 | 119.5° | 118.9° |
| C5 | C11 | O13 | 121.3° | 120.5° |
| N12 | C11 | O13 | 119.2° | 120.5° |
| C11 | N12 | CAI | 121.4° | 121.5° |
| C11 | N12 | H12 | 119.3° | 119.3° |
| N12 | CAI | C14 | 120.5° | 119.0° |
| N12 | CAI | CAH | 118.0° | 122.1° |
| CAI | N12 | H12 | 119.3° | 119.2° |
| C15 | C14 | C19 | 117.1° | 119.7° |
| C15 | C14 | CAI | 121.2° | 120.1° |
| C14 | C15 | C16 | 121.7° | 119.9° |
| C14 | C15 | H15 | 119.2° | 120.1° |
| C19 | C14 | CAI | 121.7° | 120.2° |
| C14 | C19 | C18 | 121.2° | 119.9° |
| C14 | C19 | H19 | 119.4° | 120.0° |
| C14 | CAI | CAH | 121.3° | 118.9° |
| C15 | C16 | C17 | 120.4° | 120.2° |
| C16 | C15 | H15 | 119.1° | 120.1° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.3° |
| C16 | C17 | CL | 121.0° | 119.9° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C18 | C17 | CL | 120.3° | 119.8° |
| C17 | C18 | C19 | 120.9° | 120.1° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.4° | 120.1° |
| C19 | C18 | H18 | 119.6° | 119.9° |
| CAI | CAH | HAH | 119.8° | 120.0° |
| OAB | CAA | HAA1 | 109.5° | 109.5° |
| OAB | CAA | HAA2 | 109.5° | 109.5° |
| OAB | CAA | HAA3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.4° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 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° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | OAB | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C11 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C4 | OAB | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | CAH | 178.9° | 180.0° |
| C2 | C3 | OAB | CAA | 29.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C3 | C4 | C5 | CAH | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | C11 | 179.3° | 180.0° |
| C3 | C4 | CAH | CAI | 178.4° | 180.0° |
| C4 | C3 | OAB | CAA | 151.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| C3 | C4 | CAH | HAH | 1.6° | 0.0° |
| OAB | C3 | C4 | C5 | 180.0° | 180.0° |
| OAB | C3 | C4 | CAH | 0.2° | 0.0° |
| OAB | C3 | C2 | H2 | 0.3° | 0.0° |
| C3 | OAB | CAA | HAA1 | 180.0° | 60.0° |
| C3 | OAB | CAA | HAA2 | 60.0° | 60.0° |
| C3 | OAB | CAA | HAA3 | 60.0° | 180.0° |
| C4 | C5 | C6 | C11 | 180.0° | 179.9° |
| C4 | C5 | C11 | N12 | 1.1° | 0.1° |
| C4 | C5 | C11 | O13 | 179.2° | 180.0° |
| C5 | C4 | CAH | CAI | 1.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | CAH | HAH | 178.6° | 180.0° |
| CAH | C4 | C5 | C6 | 179.5° | 180.0° |
| CAH | C4 | C5 | C11 | 0.5° | 0.0° |
| C4 | CAH | CAI | N12 | 2.8° | 0.0° |
| C4 | CAH | CAI | C14 | 178.1° | 179.9° |
| C4 | CAH | CAI | HAH | 180.0° | 179.9° |
| C6 | C5 | C11 | N12 | 178.9° | 180.0° |
| C6 | C5 | C11 | O13 | 0.8° | 0.1° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C5 | C11 | N12 | O13 | 179.7° | 179.9° |
| C5 | C11 | N12 | CAI | 2.6° | 0.1° |
| C11 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C11 | N12 | H12 | 177.3° | 179.9° |
| C11 | N12 | CAI | H12 | 180.0° | 180.0° |
| C11 | N12 | CAI | C14 | 178.8° | 179.9° |
| C11 | N12 | CAI | CAH | 3.5° | 0.0° |
| O13 | C11 | N12 | CAI | 177.7° | 180.0° |
| O13 | C11 | N12 | H12 | 2.3° | 0.0° |
| N12 | CAI | C14 | C15 | 9.6° | 0.0° |
| N12 | CAI | C14 | C19 | 173.2° | 179.8° |
| N12 | CAI | C14 | CAH | 175.2° | 180.0° |
| N12 | CAI | CAH | HAH | 177.2° | 180.0° |
| C15 | C14 | C19 | CAI | 177.3° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.0° |
| C15 | C14 | CAI | CAH | 165.6° | 180.0° |
| C15 | C14 | C19 | H19 | 179.3° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C14 | CAI | CAH | 11.6° | 0.2° |
| C19 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C19 | C18 | H18 | 179.4° | 180.0° |
| CAI | C14 | C15 | C16 | 177.8° | 179.8° |
| CAI | C14 | C19 | C18 | 178.0° | 179.8° |
| C14 | CAI | CAH | HAH | 1.9° | 0.0° |
| C14 | CAI | N12 | H12 | 1.2° | 0.1° |
| CAI | C14 | C15 | H15 | 2.2° | 0.3° |
| CAI | C14 | C19 | H19 | 2.0° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | CL | 179.6° | 180.0° |
| C16 | C17 | C18 | CL | 179.3° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.1° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.3° | 179.9° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| CL | C17 | C18 | C19 | 179.7° | 180.0° |
| CL | C17 | C16 | H16 | 0.4° | 0.0° |
| CL | C17 | C18 | H18 | 0.3° | 0.0° |
| CAH | CAI | N12 | H12 | 176.5° | 179.9° |
| OAB | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAB | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAB | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H1 | C1 | C6 | H6 | 0.3° | 0.1° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H19 | C19 | C18 | H18 | 0.6° | 0.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
