T0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.34Å | |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C | C1 | sing | 1.47Å | 1.48Å | |
| C15 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| N1 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C10 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | N | trip | 1.14Å | 1.15Å | |
| C7 | CL | sing | 1.74Å | 1.71Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 116.7° | 119.9° |
| O | C | C1 | 118.0° | 120.0° |
| O1 | C | C1 | 125.3° | 120.1° |
| C | O1 | H9 | 109.5° | 117.1° |
| C | C1 | C15 | 120.9° | 119.8° |
| C | C1 | C2 | 116.6° | 119.9° |
| C1 | C15 | C14 | 117.6° | 120.1° |
| C15 | C1 | C2 | 122.5° | 120.4° |
| C1 | C15 | H8 | 121.2° | 119.9° |
| C15 | C14 | N1 | 131.1° | 133.2° |
| C15 | C14 | C11 | 121.5° | 119.8° |
| C14 | C15 | H8 | 121.2° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C1 | C2 | H1 | 119.8° | 119.9° |
| N1 | C14 | C11 | 107.4° | 107.0° |
| C14 | N1 | C13 | 108.8° | 108.8° |
| C14 | N1 | H5 | 125.6° | 125.6° |
| C14 | C11 | C3 | 119.0° | 120.0° |
| C14 | C11 | C12 | 106.0° | 106.6° |
| N1 | C13 | C12 | 109.2° | 109.7° |
| C13 | N1 | H5 | 125.6° | 125.6° |
| N1 | C13 | H6 | 125.4° | 125.2° |
| C2 | C3 | C11 | 119.0° | 119.6° |
| C2 | C3 | C4 | 118.1° | 120.2° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C13 | C12 | C11 | 108.6° | 107.9° |
| C12 | C13 | H6 | 125.4° | 125.2° |
| C13 | C12 | H7 | 125.7° | 126.1° |
| C3 | C11 | C12 | 135.0° | 133.4° |
| C11 | C3 | C4 | 122.9° | 120.2° |
| C11 | C12 | H7 | 125.7° | 126.0° |
| C3 | C4 | C9 | 118.1° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.1° |
| C9 | C4 | C5 | 120.5° | 119.9° |
| C4 | C9 | C8 | 119.8° | 119.8° |
| C4 | C9 | H2 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C9 | C8 | C10 | 118.8° | 120.1° |
| C9 | C8 | C7 | 119.2° | 119.8° |
| C8 | C9 | H2 | 120.1° | 120.1° |
| C5 | C6 | C7 | 117.7° | 120.3° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 121.2° | 119.8° |
| C10 | C8 | C7 | 122.0° | 120.1° |
| C8 | C10 | N | 179.3° | 179.9° |
| C8 | C7 | C6 | 122.4° | 120.0° |
| C8 | C7 | CL | 117.2° | 120.0° |
| C6 | C7 | CL | 120.3° | 120.0° |
| C7 | C6 | H4 | 121.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 178.1° | 180.0° |
| O | C | C1 | C15 | 16.4° | 179.9° |
| O | C | C1 | C2 | 166.6° | 0.0° |
| O | C | O1 | H9 | 0.0° | 0.0° |
| O1 | C | C1 | C15 | 161.7° | 0.1° |
| O1 | C | C1 | C2 | 15.3° | 180.0° |
| C | C1 | C15 | C2 | 176.9° | 179.9° |
| C | C1 | C15 | C14 | 176.5° | 179.4° |
| C | C1 | C2 | C3 | 176.9° | 180.0° |
| C | C1 | C2 | H1 | 3.1° | 0.2° |
| C | C1 | C15 | H8 | 3.5° | 0.1° |
| C1 | C | O1 | H9 | 178.1° | 180.0° |
| C1 | C15 | C14 | H8 | 180.0° | 179.4° |
| C1 | C15 | C14 | N1 | 179.2° | 179.8° |
| C1 | C15 | C14 | C11 | 0.6° | 0.9° |
| C15 | C1 | C2 | C3 | 0.1° | 0.1° |
| C15 | C1 | C2 | H1 | 179.9° | 179.7° |
| C14 | C15 | C1 | C2 | 0.4° | 0.7° |
| C15 | C14 | N1 | C11 | 178.7° | 179.3° |
| C15 | C14 | N1 | C13 | 178.4° | 179.3° |
| C15 | C14 | C11 | C3 | 0.5° | 0.6° |
| C15 | C14 | C11 | C12 | 178.4° | 179.5° |
| C15 | C14 | N1 | H5 | 1.6° | 0.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C11 | 0.0° | 0.2° |
| C1 | C2 | C3 | C4 | 179.4° | 179.8° |
| C2 | C1 | C15 | H8 | 179.6° | 180.0° |
| C14 | N1 | C13 | H5 | 180.0° | 180.0° |
| C14 | N1 | C13 | C12 | 0.1° | 0.0° |
| N1 | C14 | C11 | C3 | 179.4° | 180.0° |
| N1 | C14 | C11 | C12 | 0.5° | 0.0° |
| C14 | N1 | C13 | H6 | 179.9° | 180.0° |
| N1 | C14 | C15 | H8 | 0.8° | 0.5° |
| C11 | C14 | N1 | C13 | 0.4° | 0.0° |
| C14 | C11 | C3 | C2 | 0.2° | 0.0° |
| C14 | C11 | C12 | C13 | 0.5° | 0.1° |
| C14 | C11 | C3 | C12 | 178.5° | 179.9° |
| C14 | C11 | C3 | C4 | 179.6° | 180.0° |
| C11 | C14 | N1 | H5 | 179.6° | 180.0° |
| C14 | C11 | C12 | H7 | 179.5° | 179.9° |
| C11 | C14 | C15 | H8 | 179.4° | 179.7° |
| N1 | C13 | C12 | H6 | 180.0° | 179.9° |
| N1 | C13 | C12 | C11 | 0.3° | 0.1° |
| N1 | C13 | C12 | H7 | 179.7° | 179.9° |
| C2 | C3 | C11 | C4 | 179.4° | 180.0° |
| C2 | C3 | C11 | C12 | 178.3° | 179.9° |
| C2 | C3 | C4 | C9 | 44.1° | 50.0° |
| C2 | C3 | C4 | C5 | 138.7° | 129.7° |
| C13 | C12 | C11 | C3 | 179.1° | 180.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C12 | C13 | N1 | H5 | 179.9° | 180.0° |
| C11 | C3 | C4 | C9 | 135.3° | 130.0° |
| C11 | C3 | C4 | C5 | 41.9° | 50.3° |
| C11 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C11 | C12 | H7 | 0.9° | 0.1° |
| C12 | C11 | C3 | C4 | 1.1° | 0.1° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C3 | C4 | C9 | C5 | 177.2° | 179.8° |
| C3 | C4 | C9 | C8 | 175.7° | 179.7° |
| C3 | C4 | C5 | C6 | 175.4° | 179.7° |
| C4 | C3 | C2 | H1 | 0.6° | 0.0° |
| C3 | C4 | C9 | H2 | 4.3° | 0.3° |
| C3 | C4 | C5 | H3 | 4.6° | 0.2° |
| C4 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 1.8° | 0.0° |
| C4 | C9 | C8 | C10 | 178.7° | 179.9° |
| C4 | C9 | C8 | C7 | 0.6° | 0.1° |
| C9 | C4 | C5 | H3 | 178.2° | 180.0° |
| C5 | C4 | C9 | C8 | 1.5° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C9 | H2 | 178.5° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C9 | C8 | C10 | C7 | 179.2° | 179.9° |
| C9 | C8 | C7 | C6 | 2.4° | 0.1° |
| C9 | C8 | C10 | N | 0.7° | 132.1° |
| C9 | C8 | C7 | CL | 174.4° | 179.9° |
| C5 | C6 | C7 | C8 | 2.1° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL | 174.6° | 179.9° |
| C10 | C8 | C7 | C6 | 176.8° | 180.0° |
| C10 | C8 | C7 | CL | 6.4° | 0.1° |
| C10 | C8 | C9 | H2 | 1.3° | 0.1° |
| C8 | C7 | C6 | CL | 176.7° | 180.0° |
| C7 | C8 | C10 | N | 179.9° | 48.1° |
| C7 | C8 | C9 | H2 | 179.4° | 180.0° |
| C8 | C7 | C6 | H4 | 177.8° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| CL | C7 | C6 | H4 | 5.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H5 | N1 | C13 | H6 | 0.1° | 0.1° |
| H6 | C13 | C12 | H7 | 0.2° | 0.1° |
