GT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| CL3 | C20 | sing | 1.74Å | 1.74Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N26 | O27 | sing | 1.42Å | 1.39Å | |
| N26 | C25 | sing | 1.35Å | 1.33Å | |
| C17 | C25 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | O28 | doub | 1.22Å | 1.23Å | |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N1 | sing | 1.40Å | 1.42Å | |
| O14 | C2 | doub | 1.22Å | 1.23Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | CL2 | sing | 1.74Å | 1.74Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N26 | H8 | sing | 0.97Å | 1.00Å | |
| O27 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C21 | C20 | 119.8° | 120.2° |
| C21 | C16 | C17 | 120.6° | 120.0° |
| C21 | C16 | H3 | 119.7° | 119.9° |
| C16 | C21 | H5 | 120.1° | 119.9° |
| C21 | C20 | CL3 | 118.7° | 119.9° |
| C21 | C20 | C19 | 121.2° | 120.2° |
| C20 | C21 | H5 | 120.1° | 119.9° |
| C16 | C17 | C25 | 120.9° | 120.1° |
| C16 | C17 | C18 | 119.2° | 119.8° |
| C17 | C16 | H3 | 119.7° | 120.0° |
| CL3 | C20 | C19 | 120.0° | 119.9° |
| C20 | C19 | C18 | 118.1° | 120.0° |
| C20 | C19 | N1 | 120.6° | 120.0° |
| O27 | N26 | C25 | 120.2° | 120.1° |
| O27 | N26 | H8 | 119.9° | 120.0° |
| N26 | O27 | H9 | 109.5° | 114.0° |
| N26 | C25 | C17 | 116.7° | 120.1° |
| N26 | C25 | O28 | 122.4° | 120.0° |
| C25 | N26 | H8 | 119.9° | 120.0° |
| C25 | C17 | C18 | 119.9° | 120.1° |
| C17 | C25 | O28 | 120.9° | 120.0° |
| C17 | C18 | C19 | 121.1° | 119.8° |
| C17 | C18 | H4 | 119.5° | 120.1° |
| C18 | C19 | N1 | 121.2° | 120.0° |
| C19 | C18 | H4 | 119.5° | 120.1° |
| C19 | N1 | C2 | 126.0° | 120.0° |
| C19 | N1 | H1 | 117.0° | 120.0° |
| O14 | C2 | N1 | 123.0° | 120.0° |
| O14 | C2 | C6 | 120.8° | 120.0° |
| N1 | C2 | C6 | 116.2° | 120.0° |
| C2 | N1 | H1 | 117.0° | 120.0° |
| C2 | C6 | C7 | 118.4° | 120.2° |
| C2 | C6 | C5 | 123.9° | 120.1° |
| C7 | C6 | C5 | 117.7° | 119.7° |
| C6 | C7 | C8 | 121.4° | 119.9° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C6 | C5 | CL1 | 121.0° | 120.1° |
| C6 | C5 | C4 | 121.5° | 119.8° |
| C7 | C8 | C3 | 119.1° | 120.1° |
| C7 | C8 | H2 | 120.5° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.1° |
| CL1 | C5 | C4 | 117.5° | 120.1° |
| C5 | C4 | C3 | 118.7° | 120.1° |
| C5 | C4 | H6 | 120.7° | 119.9° |
| C8 | C3 | C4 | 121.5° | 120.3° |
| C8 | C3 | CL2 | 119.3° | 119.8° |
| C3 | C8 | H2 | 120.4° | 119.9° |
| C4 | C3 | CL2 | 119.1° | 119.9° |
| C3 | C4 | H6 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C21 | C20 | H5 | 180.0° | 179.5° |
| C21 | C16 | C17 | H3 | 180.0° | 179.7° |
| C16 | C21 | C20 | CL3 | 178.3° | 179.7° |
| C16 | C21 | C20 | C19 | 0.4° | 0.5° |
| C21 | C16 | C17 | C25 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.4° | 0.2° |
| C20 | C21 | C16 | C17 | 0.4° | 0.5° |
| C21 | C20 | CL3 | C19 | 178.8° | 179.8° |
| C21 | C20 | C19 | C18 | 1.1° | 0.2° |
| C21 | C20 | C19 | N1 | 177.4° | 179.8° |
| C20 | C21 | C16 | H3 | 179.6° | 179.8° |
| C16 | C17 | C25 | N26 | 20.4° | 0.0° |
| C16 | C17 | C25 | C18 | 179.3° | 180.0° |
| C16 | C17 | C25 | O28 | 160.1° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H4 | 179.7° | 180.0° |
| C17 | C16 | C21 | H5 | 179.7° | 180.0° |
| CL3 | C20 | C19 | C18 | 177.6° | 179.9° |
| CL3 | C20 | C19 | N1 | 3.9° | 0.1° |
| CL3 | C20 | C21 | H5 | 1.7° | 0.2° |
| C20 | C19 | C18 | C17 | 1.1° | 0.0° |
| C20 | C19 | C18 | N1 | 178.5° | 180.0° |
| C20 | C19 | N1 | C2 | 108.5° | 145.3° |
| C20 | C19 | N1 | H1 | 71.5° | 35.0° |
| C20 | C19 | C18 | H4 | 178.9° | 180.0° |
| C19 | C20 | C21 | H5 | 179.5° | 180.0° |
| O27 | N26 | C25 | H8 | 180.0° | 180.0° |
| O27 | N26 | C25 | C17 | 179.6° | 180.0° |
| O27 | N26 | C25 | O28 | 0.9° | 0.0° |
| N26 | C25 | C17 | O28 | 179.5° | 180.0° |
| N26 | C25 | C17 | C18 | 158.8° | 180.0° |
| C25 | N26 | O27 | H9 | 0.4° | 180.0° |
| C25 | C17 | C18 | C19 | 179.0° | 180.0° |
| C25 | C17 | C16 | H3 | 0.3° | 0.0° |
| C25 | C17 | C18 | H4 | 1.0° | 0.0° |
| C17 | C25 | N26 | H8 | 0.4° | 0.0° |
| C18 | C17 | C25 | O28 | 20.7° | 0.0° |
| C17 | C18 | C19 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | N1 | 177.4° | 180.0° |
| C18 | C17 | C16 | H3 | 179.6° | 180.0° |
| O28 | C25 | N26 | H8 | 179.1° | 180.0° |
| C18 | C19 | N1 | C2 | 73.1° | 34.7° |
| C18 | C19 | N1 | H1 | 106.9° | 145.0° |
| C19 | N1 | C2 | O14 | 18.8° | 4.2° |
| C19 | N1 | C2 | H1 | 180.0° | 179.7° |
| C19 | N1 | C2 | C6 | 160.1° | 175.8° |
| N1 | C19 | C18 | H4 | 2.6° | 0.0° |
| O14 | C2 | N1 | C6 | 178.9° | 180.0° |
| O14 | C2 | C6 | C7 | 158.5° | 180.0° |
| O14 | C2 | C6 | C5 | 22.1° | 0.2° |
| O14 | C2 | N1 | H1 | 161.2° | 175.5° |
| N1 | C2 | C6 | C7 | 22.5° | 0.0° |
| N1 | C2 | C6 | C5 | 156.8° | 179.7° |
| C2 | C6 | C7 | C5 | 179.4° | 179.7° |
| C2 | C6 | C7 | C8 | 179.9° | 180.0° |
| C2 | C6 | C5 | CL1 | 0.0° | 0.0° |
| C2 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C2 | N1 | H1 | 19.9° | 4.5° |
| C2 | C6 | C7 | H7 | 0.1° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | CL1 | 179.4° | 179.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.3° |
| C6 | C5 | CL1 | C4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C7 | C8 | C3 | H2 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.4° | 0.4° |
| C7 | C8 | C3 | CL2 | 178.8° | 180.0° |
| CL1 | C5 | C4 | C3 | 179.8° | 180.0° |
| CL1 | C5 | C4 | H6 | 0.2° | 0.1° |
| C5 | C4 | C3 | C8 | 0.4° | 0.4° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | CL2 | 178.8° | 180.0° |
| C8 | C3 | C4 | CL2 | 179.2° | 179.6° |
| C8 | C3 | C4 | H6 | 179.6° | 179.7° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C4 | C3 | C8 | H2 | 179.6° | 179.7° |
| CL2 | C3 | C8 | H2 | 1.2° | 0.0° |
| CL2 | C3 | C4 | H6 | 1.2° | 0.1° |
| H2 | C8 | C7 | H7 | 0.1° | 0.3° |
| H3 | C16 | C21 | H5 | 0.3° | 0.3° |
| H8 | N26 | O27 | H9 | 179.6° | 0.1° |
