T02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C19 | sing | 1.74Å | 1.76Å | |
| C19 | C21 | doub | 1.38Å | 1.52Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.51Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.50Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.52Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.51Å | Aromatic |
| C23 | N12 | sing | 1.40Å | 1.41Å | |
| N12 | N08 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C06 | sing | 1.37Å | 1.32Å | Aromatic |
| N05 | C06 | doub | 1.32Å | 1.51Å | Aromatic |
| N05 | C01 | sing | 1.32Å | 1.46Å | Aromatic |
| N08 | C07 | doub | 1.30Å | 1.34Å | Aromatic |
| C06 | C04 | sing | 1.41Å | 1.38Å | Aromatic |
| C09 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | doub | 1.39Å | 1.47Å | Aromatic |
| C07 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C07 | C11 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | doub | 1.41Å | 1.52Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.39Å | 1.48Å | Aromatic |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C03 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | O16 | doub | 1.21Å | 1.26Å | |
| C10 | O15 | sing | 1.35Å | 1.26Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C19 | C21 | 118.4° | 119.9° |
| CL | C19 | C18 | 117.9° | 120.0° |
| C21 | C19 | C18 | 123.7° | 120.1° |
| C19 | C21 | C22 | 117.4° | 120.1° |
| C19 | C21 | H14 | 121.3° | 120.0° |
| C19 | C18 | C17 | 118.4° | 120.1° |
| C19 | C18 | H13 | 120.8° | 119.9° |
| C21 | C22 | C23 | 118.5° | 119.9° |
| C22 | C21 | H14 | 121.3° | 119.9° |
| C21 | C22 | H15 | 120.8° | 120.1° |
| C18 | C17 | C23 | 117.9° | 119.9° |
| C18 | C17 | H12 | 121.0° | 120.1° |
| C17 | C18 | H13 | 120.8° | 120.0° |
| C22 | C23 | C17 | 124.1° | 119.9° |
| C22 | C23 | N12 | 114.5° | 120.0° |
| C23 | C22 | H15 | 120.7° | 120.0° |
| C17 | C23 | N12 | 121.4° | 120.1° |
| C23 | C17 | H12 | 121.1° | 120.0° |
| C23 | N12 | N08 | 123.0° | 125.9° |
| C23 | N12 | C06 | 127.1° | 125.9° |
| N08 | N12 | C06 | 109.9° | 108.1° |
| N12 | N08 | C07 | 107.8° | 109.8° |
| N12 | C06 | N05 | 130.4° | 133.5° |
| N12 | C06 | C04 | 106.8° | 106.3° |
| C06 | N05 | C01 | 120.3° | 122.0° |
| N05 | C06 | C04 | 122.8° | 120.2° |
| N05 | C01 | C09 | 119.3° | 119.2° |
| N05 | C01 | C02 | 118.5° | 121.7° |
| N08 | C07 | C04 | 107.4° | 108.6° |
| N08 | C07 | C11 | 121.9° | 125.6° |
| C06 | C04 | C07 | 108.1° | 107.2° |
| C06 | C04 | C03 | 117.5° | 119.0° |
| C09 | C01 | C02 | 122.2° | 119.1° |
| C01 | C09 | H2 | 109.5° | 109.5° |
| C01 | C09 | H3 | 109.5° | 109.5° |
| C01 | C09 | H4 | 109.5° | 109.5° |
| C01 | C02 | C03 | 119.8° | 119.3° |
| C01 | C02 | H1 | 120.1° | 120.3° |
| C04 | C07 | C11 | 130.7° | 125.7° |
| C07 | C04 | C03 | 134.4° | 133.9° |
| C07 | C11 | C13 | 108.6° | 109.5° |
| C07 | C11 | C14 | 108.5° | 109.5° |
| C07 | C11 | H5 | 110.1° | 109.5° |
| C04 | C03 | C02 | 121.1° | 117.8° |
| C04 | C03 | C10 | 119.0° | 121.1° |
| C13 | C11 | C14 | 109.7° | 109.5° |
| C13 | C11 | H5 | 109.9° | 109.5° |
| C11 | C13 | H6 | 109.5° | 109.5° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C11 | C13 | H8 | 109.5° | 109.5° |
| C02 | C03 | C10 | 119.9° | 121.1° |
| C03 | C02 | H1 | 120.1° | 120.4° |
| C14 | C11 | H5 | 110.0° | 109.5° |
| C11 | C14 | H9 | 109.5° | 109.5° |
| C11 | C14 | H10 | 109.5° | 109.4° |
| C11 | C14 | H11 | 109.5° | 109.5° |
| C03 | C10 | O16 | 117.2° | 120.0° |
| C03 | C10 | O15 | 120.8° | 120.0° |
| O16 | C10 | O15 | 122.0° | 120.0° |
| C10 | O15 | H16 | 109.5° | 117.0° |
| H2 | C09 | H3 | 109.5° | 109.4° |
| H2 | C09 | H4 | 109.5° | 109.5° |
| H3 | C09 | H4 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C19 | C21 | C18 | 179.9° | 180.0° |
| CL | C19 | C21 | C22 | 179.7° | 180.0° |
| CL | C19 | C18 | C17 | 180.0° | 179.9° |
| CL | C19 | C18 | H13 | 0.0° | 0.0° |
| CL | C19 | C21 | H14 | 0.3° | 0.0° |
| C19 | C21 | C22 | H14 | 180.0° | 179.9° |
| C21 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C19 | C18 | H13 | 179.9° | 180.0° |
| C19 | C21 | C22 | H15 | 179.8° | 179.9° |
| C18 | C19 | C21 | C22 | 0.2° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C23 | 0.4° | 0.0° |
| C19 | C18 | C17 | H12 | 179.6° | 179.7° |
| C18 | C19 | C21 | H14 | 179.7° | 180.0° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C21 | C22 | C23 | C17 | 0.2° | 0.0° |
| C21 | C22 | C23 | N12 | 179.4° | 179.7° |
| C18 | C17 | C23 | C22 | 0.5° | 0.0° |
| C18 | C17 | C23 | H12 | 180.0° | 179.7° |
| C18 | C17 | C23 | N12 | 179.1° | 179.7° |
| C22 | C23 | C17 | N12 | 179.6° | 179.7° |
| C22 | C23 | N12 | N08 | 30.1° | 144.8° |
| C22 | C23 | N12 | C06 | 149.3° | 35.3° |
| C22 | C23 | C17 | H12 | 179.5° | 179.7° |
| C23 | C22 | C21 | H14 | 179.8° | 179.9° |
| C17 | C23 | N12 | N08 | 149.5° | 34.9° |
| C17 | C23 | N12 | C06 | 31.1° | 145.0° |
| C23 | C17 | C18 | H13 | 179.6° | 180.0° |
| C17 | C23 | C22 | H15 | 179.8° | 180.0° |
| C23 | N12 | N08 | C06 | 179.5° | 179.9° |
| C23 | N12 | C06 | N05 | 0.9° | 0.2° |
| C23 | N12 | N08 | C07 | 179.4° | 180.0° |
| C23 | N12 | C06 | C04 | 179.4° | 180.0° |
| N12 | C23 | C17 | H12 | 0.9° | 0.0° |
| N12 | C23 | C22 | H15 | 0.5° | 0.3° |
| N08 | N12 | C06 | N05 | 179.7° | 179.7° |
| N08 | N12 | C06 | C04 | 0.0° | 0.0° |
| N12 | N08 | C07 | C04 | 0.1° | 0.1° |
| N12 | N08 | C07 | C11 | 179.7° | 180.0° |
| N12 | C06 | N05 | C04 | 179.7° | 179.7° |
| N12 | C06 | N05 | C01 | 179.7° | 179.8° |
| C06 | N12 | N08 | C07 | 0.1° | 0.0° |
| N12 | C06 | C04 | C07 | 0.1° | 0.0° |
| N12 | C06 | C04 | C03 | 179.7° | 180.0° |
| C06 | N05 | C01 | C09 | 179.5° | 179.8° |
| C06 | N05 | C01 | C02 | 0.1° | 0.5° |
| N05 | C06 | C04 | C07 | 179.8° | 179.8° |
| N05 | C06 | C04 | C03 | 0.0° | 0.2° |
| C01 | N05 | C06 | C04 | 0.1° | 0.5° |
| N05 | C01 | C09 | C02 | 179.4° | 179.7° |
| N05 | C01 | C02 | C03 | 0.3° | 0.3° |
| N05 | C01 | C02 | H1 | 179.7° | 179.7° |
| N05 | C01 | C09 | H2 | 0.0° | 89.7° |
| N05 | C01 | C09 | H3 | 120.0° | 30.3° |
| N05 | C01 | C09 | H4 | 120.0° | 150.3° |
| N08 | C07 | C04 | C06 | 0.1° | 0.0° |
| N08 | C07 | C04 | C11 | 179.8° | 180.0° |
| N08 | C07 | C04 | C03 | 179.6° | 180.0° |
| N08 | C07 | C11 | C13 | 17.8° | 69.3° |
| N08 | C07 | C11 | C14 | 101.4° | 50.7° |
| N08 | C07 | C11 | H5 | 138.2° | 170.7° |
| C06 | C04 | C07 | C03 | 179.7° | 179.9° |
| C06 | C04 | C07 | C11 | 179.6° | 180.0° |
| C06 | C04 | C03 | C02 | 0.2° | 0.0° |
| C06 | C04 | C03 | C10 | 179.0° | 180.0° |
| C09 | C01 | C02 | C03 | 179.8° | 180.0° |
| C09 | C01 | C02 | H1 | 0.2° | 0.0° |
| C01 | C09 | H2 | H3 | 120.0° | 120.1° |
| C01 | C09 | H2 | H4 | 120.0° | 120.0° |
| C01 | C09 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C10 | 179.1° | 180.0° |
| C02 | C01 | C09 | H2 | 179.5° | 90.0° |
| C02 | C01 | C09 | H3 | 60.6° | 150.0° |
| C02 | C01 | C09 | H4 | 59.4° | 30.0° |
| C04 | C07 | C11 | C13 | 162.4° | 110.7° |
| C07 | C04 | C03 | C02 | 180.0° | 180.0° |
| C04 | C07 | C11 | C14 | 78.4° | 129.3° |
| C07 | C04 | C03 | C10 | 1.3° | 0.1° |
| C04 | C07 | C11 | H5 | 42.0° | 9.2° |
| C11 | C07 | C04 | C03 | 0.6° | 0.1° |
| C07 | C11 | C13 | C14 | 118.4° | 120.0° |
| C07 | C11 | C13 | H5 | 120.5° | 120.0° |
| C07 | C11 | C14 | H5 | 120.5° | 120.0° |
| C07 | C11 | C13 | H6 | 180.0° | 60.0° |
| C07 | C11 | C13 | H7 | 60.0° | 179.9° |
| C07 | C11 | C13 | H8 | 60.0° | 60.0° |
| C07 | C11 | C14 | H9 | 180.0° | 60.0° |
| C07 | C11 | C14 | H10 | 60.0° | 60.0° |
| C07 | C11 | C14 | H11 | 60.0° | 180.0° |
| C04 | C03 | C02 | C10 | 178.7° | 179.9° |
| C04 | C03 | C10 | O16 | 118.9° | 53.1° |
| C04 | C03 | C10 | O15 | 61.1° | 127.0° |
| C04 | C03 | C02 | H1 | 179.6° | 179.9° |
| C13 | C11 | C14 | H5 | 121.0° | 120.0° |
| C11 | C13 | H6 | H7 | 120.0° | 120.1° |
| C11 | C13 | H6 | H8 | 120.0° | 120.1° |
| C11 | C13 | H7 | H8 | 120.0° | 120.0° |
| C13 | C11 | C14 | H9 | 61.5° | 60.0° |
| C13 | C11 | C14 | H10 | 58.4° | 180.0° |
| C13 | C11 | C14 | H11 | 178.5° | 60.0° |
| C02 | C03 | C10 | O16 | 59.8° | 127.0° |
| C02 | C03 | C10 | O15 | 120.1° | 52.9° |
| C14 | C11 | C13 | H6 | 61.6° | 60.0° |
| C14 | C11 | C13 | H7 | 178.4° | 60.0° |
| C14 | C11 | C13 | H8 | 58.4° | 180.0° |
| C11 | C14 | H9 | H10 | 120.0° | 120.0° |
| C11 | C14 | H9 | H11 | 120.0° | 120.0° |
| C11 | C14 | H10 | H11 | 120.0° | 120.0° |
| C03 | C10 | O16 | O15 | 180.0° | 179.9° |
| C10 | C03 | C02 | H1 | 0.9° | 0.0° |
| C03 | C10 | O15 | H16 | 179.9° | 180.0° |
| O16 | C10 | O15 | H16 | 0.0° | 0.0° |
| H2 | C09 | H3 | H4 | 120.0° | 120.0° |
| H5 | C11 | C13 | H6 | 59.5° | 180.0° |
| H5 | C11 | C13 | H7 | 60.5° | 60.0° |
| H5 | C11 | C13 | H8 | 179.5° | 60.0° |
| H5 | C11 | C14 | H9 | 59.5° | 180.0° |
| H5 | C11 | C14 | H10 | 179.5° | 60.0° |
| H5 | C11 | C14 | H11 | 60.5° | 60.0° |
| H6 | C13 | H7 | H8 | 120.0° | 119.9° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | C18 | H13 | 0.4° | 0.3° |
| H14 | C21 | C22 | H15 | 0.2° | 0.0° |
