T82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C21 | sing | 1.74Å | 1.77Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.33Å | Aromatic |
| C23 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C03 | sing | 1.51Å | 1.56Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| O05 | C04 | doub | 1.21Å | 1.26Å | |
| C02 | N01 | sing | 1.47Å | 1.48Å | |
| C04 | N06 | sing | 1.35Å | 1.53Å | |
| N06 | N07 | sing | 1.40Å | 1.34Å | |
| N07 | C08 | doub | 1.30Å | 1.23Å | |
| C08 | C09 | sing | 1.47Å | 1.55Å | |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | BR | sing | 1.89Å | 1.97Å | |
| C11 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.36Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å | |
| N01 | H14 | sing | 1.01Å | 1.00Å | |
| N06 | H16 | sing | 0.97Å | 1.00Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | C18 | 119.8° | 120.0° |
| C20 | C19 | H4 | 120.1° | 119.9° |
| C19 | C20 | H5 | 120.2° | 120.0° |
| C20 | C21 | CL | 120.9° | 120.0° |
| C20 | C21 | C23 | 120.3° | 120.0° |
| C21 | C20 | H5 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C19 | C18 | H3 | 120.0° | 120.0° |
| C18 | C19 | H4 | 120.1° | 120.0° |
| CL | C21 | C23 | 118.8° | 120.0° |
| C21 | C23 | C17 | 119.7° | 120.0° |
| C21 | C23 | H6 | 120.1° | 120.0° |
| C18 | C17 | C23 | 120.3° | 120.0° |
| C18 | C17 | C03 | 120.9° | 120.0° |
| C17 | C18 | H3 | 119.9° | 120.0° |
| C23 | C17 | C03 | 118.8° | 120.0° |
| C17 | C23 | H6 | 120.1° | 120.0° |
| C17 | C03 | C02 | 111.1° | 109.5° |
| C17 | C03 | C04 | 111.1° | 109.5° |
| C17 | C03 | H10 | 108.2° | 109.5° |
| C02 | C03 | C04 | 108.8° | 109.5° |
| C03 | C02 | N01 | 109.9° | 109.5° |
| C03 | C02 | H8 | 109.4° | 109.5° |
| C03 | C02 | H9 | 109.4° | 109.4° |
| C02 | C03 | H10 | 108.7° | 109.5° |
| C03 | C04 | O05 | 121.7° | 120.0° |
| C03 | C04 | N06 | 117.3° | 120.0° |
| C04 | C03 | H10 | 108.8° | 109.4° |
| O05 | C04 | N06 | 121.0° | 120.0° |
| N01 | C02 | H8 | 109.4° | 109.5° |
| N01 | C02 | H9 | 109.4° | 109.5° |
| C02 | N01 | H13 | 109.5° | 111.0° |
| C02 | N01 | H14 | 109.5° | 111.0° |
| C04 | N06 | N07 | 121.7° | 120.0° |
| C04 | N06 | H16 | 119.2° | 120.0° |
| N06 | N07 | C08 | 113.7° | 120.1° |
| N07 | N06 | H16 | 119.1° | 120.0° |
| N07 | C08 | C09 | 120.7° | 120.1° |
| N07 | C08 | H11 | 119.7° | 119.9° |
| C08 | C09 | C10 | 119.9° | 120.1° |
| C08 | C09 | C16 | 118.6° | 120.1° |
| C09 | C08 | H11 | 119.6° | 120.0° |
| C10 | C09 | C16 | 121.4° | 119.8° |
| C09 | C10 | C11 | 122.8° | 119.9° |
| C09 | C10 | H7 | 118.6° | 120.1° |
| C09 | C16 | C14 | 115.8° | 119.9° |
| C09 | C16 | H2 | 122.1° | 120.1° |
| C10 | C11 | C12 | 115.6° | 120.1° |
| C10 | C11 | H1 | 122.2° | 120.0° |
| C11 | C10 | H7 | 118.6° | 120.0° |
| C16 | C14 | C12 | 124.2° | 120.1° |
| C16 | C14 | BR | 119.3° | 119.9° |
| C14 | C16 | H2 | 122.1° | 120.0° |
| C12 | C14 | BR | 116.5° | 120.0° |
| C14 | C12 | C11 | 120.2° | 120.2° |
| C14 | C12 | O13 | 116.0° | 119.9° |
| C11 | C12 | O13 | 123.8° | 119.9° |
| C12 | C11 | H1 | 122.2° | 119.9° |
| C12 | O13 | H18 | 109.5° | 114.0° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H13 | N01 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H4 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL | 179.7° | 180.0° |
| C19 | C20 | C21 | C23 | 0.6° | 0.2° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C20 | C19 | C18 | H3 | 179.5° | 179.9° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C21 | CL | C23 | 179.7° | 179.8° |
| C20 | C21 | C23 | C17 | 0.5° | 0.5° |
| C21 | C20 | C19 | H4 | 179.4° | 180.0° |
| C20 | C21 | C23 | H6 | 179.6° | 180.0° |
| C19 | C18 | C17 | H3 | 180.0° | 179.9° |
| C19 | C18 | C17 | C23 | 0.4° | 0.3° |
| C19 | C18 | C17 | C03 | 179.7° | 180.0° |
| C18 | C19 | C20 | H5 | 179.4° | 180.0° |
| CL | C21 | C23 | C17 | 179.8° | 179.7° |
| CL | C21 | C20 | H5 | 0.3° | 0.0° |
| CL | C21 | C23 | H6 | 0.1° | 0.2° |
| C21 | C23 | C17 | C18 | 0.4° | 0.6° |
| C21 | C23 | C17 | H6 | 180.0° | 179.5° |
| C21 | C23 | C17 | C03 | 179.7° | 179.7° |
| C23 | C21 | C20 | H5 | 179.4° | 179.8° |
| C18 | C17 | C23 | C03 | 179.9° | 179.7° |
| C18 | C17 | C03 | C02 | 60.7° | 120.0° |
| C18 | C17 | C03 | C04 | 60.6° | 119.9° |
| C17 | C18 | C19 | H4 | 179.5° | 180.0° |
| C18 | C17 | C23 | H6 | 179.7° | 180.0° |
| C18 | C17 | C03 | H10 | 180.0° | 0.0° |
| C23 | C17 | C03 | C02 | 119.3° | 60.3° |
| C23 | C17 | C03 | C04 | 119.4° | 59.8° |
| C23 | C17 | C18 | H3 | 179.6° | 179.8° |
| C23 | C17 | C03 | H10 | 0.0° | 179.7° |
| C17 | C03 | C02 | C04 | 122.6° | 120.0° |
| C17 | C03 | C02 | H10 | 119.0° | 120.0° |
| C17 | C03 | C04 | H10 | 119.1° | 120.0° |
| C17 | C03 | C04 | O05 | 100.2° | 0.1° |
| C17 | C03 | C02 | N01 | 176.1° | 175.0° |
| C17 | C03 | C04 | N06 | 79.3° | 180.0° |
| C03 | C17 | C18 | H3 | 0.3° | 0.1° |
| C03 | C17 | C23 | H6 | 0.3° | 0.2° |
| C17 | C03 | C02 | H8 | 63.8° | 55.0° |
| C17 | C03 | C02 | H9 | 56.0° | 65.0° |
| C02 | C03 | C04 | H10 | 118.3° | 120.0° |
| C02 | C03 | C04 | O05 | 22.5° | 120.0° |
| C03 | C02 | N01 | H8 | 120.1° | 120.0° |
| C03 | C02 | N01 | H9 | 120.1° | 120.0° |
| C02 | C03 | C04 | N06 | 158.1° | 59.9° |
| C03 | C02 | H8 | H9 | 119.8° | 120.0° |
| C03 | C02 | N01 | H13 | 180.0° | 56.1° |
| C03 | C02 | N01 | H14 | 60.0° | 180.0° |
| C03 | C04 | O05 | N06 | 179.4° | 179.9° |
| C04 | C03 | C02 | N01 | 53.5° | 64.9° |
| C03 | C04 | N06 | N07 | 177.7° | 180.0° |
| C04 | C03 | C02 | H8 | 173.5° | 175.0° |
| C04 | C03 | C02 | H9 | 66.6° | 55.0° |
| C03 | C04 | N06 | H16 | 2.3° | 0.1° |
| O05 | C04 | N06 | N07 | 2.9° | 0.1° |
| O05 | C04 | C03 | H10 | 140.8° | 120.0° |
| O05 | C04 | N06 | H16 | 177.1° | 180.0° |
| N01 | C02 | H8 | H9 | 119.8° | 120.0° |
| N01 | C02 | C03 | H10 | 64.9° | 55.0° |
| C02 | N01 | H13 | H14 | 120.0° | 123.9° |
| C04 | N06 | N07 | H16 | 180.0° | 179.9° |
| C04 | N06 | N07 | C08 | 177.1° | 180.0° |
| N06 | C04 | C03 | H10 | 39.8° | 60.0° |
| N06 | N07 | C08 | C09 | 176.1° | 180.0° |
| N06 | N07 | C08 | H11 | 3.9° | 0.0° |
| N07 | C08 | C09 | H11 | 180.0° | 180.0° |
| N07 | C08 | C09 | C10 | 177.5° | 180.0° |
| N07 | C08 | C09 | C16 | 4.3° | 0.5° |
| C08 | N07 | N06 | H16 | 2.9° | 0.0° |
| C08 | C09 | C10 | C16 | 178.2° | 179.5° |
| C08 | C09 | C10 | C11 | 178.0° | 180.0° |
| C08 | C09 | C16 | C14 | 178.9° | 179.7° |
| C08 | C09 | C16 | H2 | 1.1° | 0.3° |
| C08 | C09 | C10 | H7 | 2.0° | 0.4° |
| C09 | C10 | C11 | H7 | 180.0° | 179.5° |
| C10 | C09 | C16 | C14 | 0.6° | 0.2° |
| C09 | C10 | C11 | C12 | 0.4° | 0.5° |
| C09 | C10 | C11 | H1 | 179.6° | 179.8° |
| C10 | C09 | C16 | H2 | 179.4° | 179.8° |
| C10 | C09 | C08 | H11 | 2.5° | 0.0° |
| C16 | C09 | C10 | C11 | 0.2° | 0.5° |
| C09 | C16 | C14 | H2 | 180.0° | 180.0° |
| C09 | C16 | C14 | C12 | 1.5° | 0.1° |
| C09 | C16 | C14 | BR | 179.8° | 180.0° |
| C16 | C09 | C10 | H7 | 179.8° | 180.0° |
| C16 | C09 | C08 | H11 | 175.7° | 179.5° |
| C10 | C11 | C12 | C14 | 0.4° | 0.2° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | O13 | 179.9° | 179.8° |
| C16 | C14 | C12 | BR | 178.4° | 179.9° |
| C16 | C14 | C12 | C11 | 1.4° | 0.0° |
| C16 | C14 | C12 | O13 | 179.1° | 180.0° |
| C14 | C12 | C11 | O13 | 179.5° | 180.0° |
| C14 | C12 | C11 | H1 | 179.6° | 180.0° |
| C12 | C14 | C16 | H2 | 178.5° | 179.9° |
| C14 | C12 | O13 | H18 | 180.0° | 90.1° |
| BR | C14 | C12 | C11 | 179.8° | 180.0° |
| BR | C14 | C12 | O13 | 0.7° | 0.0° |
| BR | C14 | C16 | H2 | 0.2° | 0.0° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C11 | C12 | O13 | H18 | 0.5° | 89.9° |
| O13 | C12 | C11 | H1 | 0.1° | 0.0° |
| H1 | C11 | C10 | H7 | 0.4° | 0.2° |
| H3 | C18 | C19 | H4 | 0.5° | 0.1° |
| H4 | C19 | C20 | H5 | 0.6° | 0.0° |
| H8 | C02 | C03 | H10 | 55.2° | 65.0° |
| H8 | C02 | N01 | H13 | 59.9° | 64.0° |
| H8 | C02 | N01 | H14 | 179.9° | 60.0° |
| H9 | C02 | C03 | H10 | 175.0° | 175.0° |
| H9 | C02 | N01 | H13 | 59.9° | 176.0° |
| H9 | C02 | N01 | H14 | 60.1° | 60.0° |
