OIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL23 | C22 | sing | 1.74Å | 1.78Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| CL20 | C19 | sing | 1.74Å | 1.77Å | |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.38Å | |
| C16 | O25 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.33Å | Aromatic |
| O25 | C26 | sing | 1.35Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
| C26 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.48Å | 1.53Å | |
| C09 | N08 | sing | 1.35Å | 1.44Å | |
| C09 | O10 | doub | 1.22Å | 1.19Å | |
| N08 | C07 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N01 | H19 | sing | 1.01Å | 1.00Å | |
| N01 | H20 | sing | 1.01Å | 1.00Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C22 | C21 | 119.0° | 120.0° |
| CL23 | C22 | C24 | 119.7° | 120.0° |
| C22 | C21 | C19 | 116.8° | 120.3° |
| C21 | C22 | C24 | 121.3° | 120.1° |
| C22 | C21 | H16 | 121.6° | 119.8° |
| C21 | C19 | CL20 | 122.4° | 120.0° |
| C21 | C19 | C18 | 122.6° | 120.1° |
| C19 | C21 | H16 | 121.6° | 119.9° |
| CL20 | C19 | C18 | 115.0° | 119.9° |
| C22 | C24 | C17 | 120.0° | 119.9° |
| C22 | C24 | H17 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.5° | 119.9° |
| C19 | C18 | H15 | 119.8° | 120.1° |
| C24 | C17 | C18 | 118.9° | 119.7° |
| C24 | C17 | C16 | 125.9° | 120.2° |
| C17 | C24 | H17 | 120.0° | 120.1° |
| C18 | C17 | C16 | 115.2° | 120.1° |
| C17 | C18 | H15 | 119.7° | 120.0° |
| C17 | C16 | O25 | 122.7° | 124.9° |
| C17 | C16 | N15 | 127.3° | 125.0° |
| O25 | C16 | N15 | 110.0° | 110.1° |
| C16 | O25 | C26 | 107.5° | 108.1° |
| C16 | N15 | C14 | 107.5° | 108.8° |
| O25 | C26 | C14 | 106.4° | 106.4° |
| O25 | C26 | C27 | 133.0° | 133.7° |
| N15 | C14 | C26 | 108.7° | 106.7° |
| N15 | C14 | C13 | 131.5° | 133.5° |
| C14 | C26 | C27 | 120.6° | 119.9° |
| C26 | C14 | C13 | 119.8° | 119.8° |
| C26 | C27 | C11 | 119.5° | 119.6° |
| C26 | C27 | H18 | 120.3° | 120.2° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C27 | C11 | C12 | 120.1° | 120.2° |
| C27 | C11 | C09 | 119.7° | 119.9° |
| C11 | C27 | H18 | 120.3° | 120.2° |
| C13 | C12 | C11 | 120.1° | 120.4° |
| C12 | C13 | H1 | 120.1° | 119.9° |
| C13 | C12 | H14 | 119.9° | 119.8° |
| C12 | C11 | C09 | 120.2° | 119.9° |
| C11 | C12 | H14 | 119.9° | 119.8° |
| C11 | C09 | N08 | 120.6° | 120.0° |
| C11 | C09 | O10 | 120.3° | 120.0° |
| N08 | C09 | O10 | 119.2° | 120.0° |
| C09 | N08 | C07 | 117.6° | 120.0° |
| C09 | N08 | H22 | 121.2° | 120.0° |
| N08 | C07 | C06 | 108.1° | 109.5° |
| N08 | C07 | H8 | 109.8° | 109.4° |
| N08 | C07 | H9 | 109.8° | 109.5° |
| C07 | N08 | H22 | 121.2° | 120.0° |
| C07 | C06 | C05 | 113.3° | 109.5° |
| C07 | C06 | H6 | 108.5° | 109.5° |
| C07 | C06 | H7 | 108.5° | 109.5° |
| C06 | C07 | H8 | 109.8° | 109.5° |
| C06 | C07 | H9 | 109.8° | 109.5° |
| C06 | C05 | C04 | 111.5° | 109.5° |
| C06 | C05 | H4 | 109.0° | 109.4° |
| C06 | C05 | H5 | 109.0° | 109.5° |
| C05 | C06 | H6 | 108.5° | 109.5° |
| C05 | C06 | H7 | 108.5° | 109.4° |
| C05 | C04 | C03 | 113.6° | 109.5° |
| C04 | C05 | H4 | 109.0° | 109.5° |
| C04 | C05 | H5 | 109.0° | 109.5° |
| C05 | C04 | H12 | 108.5° | 109.5° |
| C05 | C04 | H13 | 108.4° | 109.5° |
| C04 | C03 | C02 | 113.7° | 109.5° |
| C04 | C03 | H10 | 108.4° | 109.5° |
| C04 | C03 | H11 | 108.4° | 109.5° |
| C03 | C04 | H12 | 108.4° | 109.5° |
| C03 | C04 | H13 | 108.4° | 109.4° |
| C03 | C02 | N01 | 110.8° | 109.5° |
| C03 | C02 | H2 | 109.1° | 109.5° |
| C03 | C02 | H3 | 109.1° | 109.4° |
| C02 | C03 | H10 | 108.4° | 109.4° |
| C02 | C03 | H11 | 108.4° | 109.4° |
| N01 | C02 | H2 | 109.1° | 109.5° |
| N01 | C02 | H3 | 109.1° | 109.5° |
| C02 | N01 | H19 | 109.5° | 111.0° |
| C02 | N01 | H20 | 109.5° | 111.0° |
| H2 | C02 | H3 | 109.5° | 109.4° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.4° |
| H19 | N01 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C22 | C21 | C24 | 179.2° | 179.6° |
| CL23 | C22 | C21 | C19 | 179.8° | 180.0° |
| CL23 | C22 | C24 | C17 | 179.3° | 179.7° |
| CL23 | C22 | C21 | H16 | 0.2° | 0.3° |
| CL23 | C22 | C24 | H17 | 0.7° | 0.4° |
| C22 | C21 | C19 | H16 | 180.0° | 179.7° |
| C22 | C21 | C19 | CL20 | 179.2° | 180.0° |
| C22 | C21 | C19 | C18 | 0.3° | 0.0° |
| C21 | C22 | C24 | C17 | 0.1° | 0.6° |
| C21 | C22 | C24 | H17 | 179.9° | 180.0° |
| C21 | C19 | CL20 | C18 | 179.5° | 180.0° |
| C19 | C21 | C22 | C24 | 0.6° | 0.3° |
| C21 | C19 | C18 | C17 | 0.6° | 0.0° |
| C21 | C19 | C18 | H15 | 179.4° | 180.0° |
| CL20 | C19 | C18 | C17 | 180.0° | 180.0° |
| CL20 | C19 | C18 | H15 | 0.0° | 0.1° |
| CL20 | C19 | C21 | H16 | 0.8° | 0.3° |
| C22 | C24 | C17 | H17 | 180.0° | 179.4° |
| C22 | C24 | C17 | C18 | 0.8° | 0.6° |
| C22 | C24 | C17 | C16 | 178.9° | 179.7° |
| C24 | C22 | C21 | H16 | 179.4° | 180.0° |
| C19 | C18 | C17 | C24 | 1.1° | 0.3° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.4° | 180.0° |
| C18 | C19 | C21 | H16 | 179.8° | 179.7° |
| C24 | C17 | C18 | C16 | 178.3° | 179.7° |
| C24 | C17 | C16 | O25 | 165.5° | 0.2° |
| C24 | C17 | C16 | N15 | 16.9° | 179.7° |
| C24 | C17 | C18 | H15 | 178.9° | 179.8° |
| C18 | C17 | C16 | O25 | 16.3° | 180.0° |
| C18 | C17 | C16 | N15 | 161.3° | 0.0° |
| C18 | C17 | C24 | H17 | 179.3° | 180.0° |
| C17 | C16 | O25 | N15 | 178.0° | 180.0° |
| C17 | C16 | O25 | C26 | 178.6° | 180.0° |
| C17 | C16 | N15 | C14 | 178.7° | 180.0° |
| C16 | C17 | C18 | H15 | 0.6° | 0.0° |
| C16 | C17 | C24 | H17 | 1.1° | 0.3° |
| O25 | C16 | N15 | C14 | 0.8° | 0.0° |
| C16 | O25 | C26 | C14 | 0.1° | 0.0° |
| C16 | O25 | C26 | C27 | 178.6° | 180.0° |
| N15 | C16 | O25 | C26 | 0.6° | 0.0° |
| C16 | N15 | C14 | C26 | 0.7° | 0.0° |
| C16 | N15 | C14 | C13 | 179.8° | 180.0° |
| O25 | C26 | C14 | N15 | 0.4° | 0.0° |
| O25 | C26 | C14 | C27 | 178.9° | 180.0° |
| O25 | C26 | C14 | C13 | 179.5° | 180.0° |
| O25 | C26 | C27 | C11 | 179.5° | 179.8° |
| O25 | C26 | C27 | H18 | 0.5° | 0.1° |
| N15 | C14 | C26 | C13 | 179.1° | 180.0° |
| N15 | C14 | C26 | C27 | 179.3° | 180.0° |
| N15 | C14 | C13 | C12 | 180.0° | 180.0° |
| N15 | C14 | C13 | H1 | 0.0° | 0.2° |
| C14 | C26 | C27 | C11 | 0.9° | 0.2° |
| C26 | C14 | C13 | C12 | 1.1° | 0.0° |
| C26 | C14 | C13 | H1 | 178.9° | 179.7° |
| C14 | C26 | C27 | H18 | 179.1° | 180.0° |
| C27 | C26 | C14 | C13 | 1.5° | 0.0° |
| C26 | C27 | C11 | H18 | 180.0° | 179.7° |
| C26 | C27 | C11 | C12 | 0.2° | 0.5° |
| C26 | C27 | C11 | C09 | 178.5° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H14 | 179.9° | 179.7° |
| C27 | C11 | C12 | C13 | 0.6° | 0.5° |
| C27 | C11 | C12 | C09 | 178.3° | 179.5° |
| C27 | C11 | C09 | N08 | 35.3° | 179.5° |
| C27 | C11 | C09 | O10 | 144.4° | 0.5° |
| C27 | C11 | C12 | H14 | 179.4° | 179.5° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 178.9° | 180.0° |
| C12 | C11 | C09 | N08 | 146.4° | 0.0° |
| C12 | C11 | C09 | O10 | 34.0° | 179.9° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C12 | C11 | C27 | H18 | 179.8° | 179.8° |
| C11 | C09 | N08 | O10 | 179.7° | 179.9° |
| C11 | C09 | N08 | C07 | 178.6° | 180.0° |
| C09 | C11 | C12 | H14 | 1.1° | 0.1° |
| C09 | C11 | C27 | H18 | 1.5° | 0.3° |
| C11 | C09 | N08 | H22 | 1.5° | 0.0° |
| C09 | N08 | C07 | H22 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 154.4° | 180.0° |
| C09 | N08 | C07 | H8 | 34.6° | 60.0° |
| C09 | N08 | C07 | H9 | 85.8° | 59.9° |
| O10 | C09 | N08 | C07 | 1.1° | 0.1° |
| O10 | C09 | N08 | H22 | 178.9° | 179.9° |
| N08 | C07 | C06 | H8 | 119.8° | 120.0° |
| N08 | C07 | C06 | H9 | 119.8° | 120.0° |
| N08 | C07 | C06 | C05 | 164.2° | 180.0° |
| N08 | C07 | C06 | H6 | 43.6° | 60.0° |
| N08 | C07 | C06 | H7 | 75.2° | 60.0° |
| N08 | C07 | H8 | H9 | 120.6° | 120.0° |
| C07 | C06 | C05 | H6 | 120.6° | 120.0° |
| C07 | C06 | C05 | H7 | 120.6° | 120.0° |
| C07 | C06 | C05 | C04 | 90.6° | NaN° |
| C07 | C06 | C05 | H4 | 29.7° | 60.0° |
| C07 | C06 | C05 | H5 | 149.1° | 59.9° |
| C07 | C06 | H6 | H7 | 118.2° | 120.0° |
| C06 | C07 | H8 | H9 | 120.6° | 120.0° |
| C06 | C07 | N08 | H22 | 25.6° | 0.0° |
| C06 | C05 | C04 | H4 | 120.3° | 119.9° |
| C06 | C05 | C04 | H5 | 120.3° | 120.0° |
| C06 | C05 | C04 | C03 | 180.0° | 180.0° |
| C06 | C05 | H4 | H5 | 119.1° | 120.0° |
| C05 | C06 | H6 | H7 | 118.3° | 120.0° |
| C05 | C06 | C07 | H8 | 76.0° | 60.0° |
| C05 | C06 | C07 | H9 | 44.4° | 60.0° |
| C06 | C05 | C04 | H12 | 59.4° | 60.0° |
| C06 | C05 | C04 | H13 | 59.4° | 60.0° |
| C05 | C04 | C03 | H12 | 120.6° | 120.0° |
| C05 | C04 | C03 | H13 | 120.6° | 120.0° |
| C05 | C04 | C03 | C02 | 171.8° | 180.0° |
| C04 | C05 | H4 | H5 | 119.1° | 120.0° |
| C04 | C05 | C06 | H6 | 148.8° | 60.0° |
| C04 | C05 | C06 | H7 | 29.9° | 60.0° |
| C05 | C04 | C03 | H10 | 67.6° | 60.0° |
| C05 | C04 | C03 | H11 | 51.2° | 60.0° |
| C05 | C04 | H12 | H13 | 118.1° | 120.0° |
| C04 | C03 | C02 | H10 | 120.6° | 120.0° |
| C04 | C03 | C02 | H11 | 120.6° | 120.0° |
| C04 | C03 | C02 | N01 | 150.5° | 180.0° |
| C04 | C03 | C02 | H2 | 30.3° | 60.0° |
| C04 | C03 | C02 | H3 | 89.3° | 60.0° |
| C03 | C04 | C05 | H4 | 59.7° | 60.0° |
| C03 | C04 | C05 | H5 | 59.7° | 60.0° |
| C04 | C03 | H10 | H11 | 118.1° | 120.0° |
| C03 | C04 | H12 | H13 | 118.1° | 120.0° |
| C03 | C02 | N01 | H2 | 120.2° | 120.1° |
| C03 | C02 | N01 | H3 | 120.2° | 120.0° |
| C03 | C02 | H2 | H3 | 119.4° | 119.9° |
| C02 | C03 | H10 | H11 | 118.1° | 120.0° |
| C02 | C03 | C04 | H12 | 51.2° | 60.0° |
| C02 | C03 | C04 | H13 | 67.5° | 60.0° |
| C03 | C02 | N01 | H19 | 180.0° | 56.0° |
| C03 | C02 | N01 | H20 | 60.0° | 180.0° |
| N01 | C02 | H2 | H3 | 119.4° | 120.0° |
| N01 | C02 | C03 | H10 | 88.9° | 60.0° |
| N01 | C02 | C03 | H11 | 29.9° | 60.0° |
| C02 | N01 | H19 | H20 | 120.0° | 124.0° |
| H1 | C13 | C12 | H14 | 0.1° | 0.0° |
| H2 | C02 | C03 | H10 | 150.9° | 60.1° |
| H2 | C02 | C03 | H11 | 90.3° | 179.9° |
| H2 | C02 | N01 | H19 | 59.8° | 64.0° |
| H2 | C02 | N01 | H20 | 179.8° | 59.9° |
| H3 | C02 | C03 | H10 | 31.3° | 180.0° |
| H3 | C02 | C03 | H11 | 150.1° | 60.0° |
| H3 | C02 | N01 | H19 | 59.8° | 176.0° |
| H3 | C02 | N01 | H20 | 60.2° | 60.0° |
| H4 | C05 | C06 | H6 | 90.9° | 60.0° |
| H4 | C05 | C06 | H7 | 150.2° | 180.0° |
| H4 | C05 | C04 | H12 | 179.7° | 179.9° |
| H4 | C05 | C04 | H13 | 60.9° | 60.0° |
| H5 | C05 | C06 | H6 | 28.5° | 180.0° |
| H5 | C05 | C06 | H7 | 90.4° | 60.0° |
| H5 | C05 | C04 | H12 | 60.9° | 60.0° |
| H5 | C05 | C04 | H13 | 179.7° | 180.0° |
| H6 | C06 | C07 | H8 | 163.4° | 179.9° |
| H6 | C06 | C07 | H9 | 76.2° | 60.1° |
| H7 | C06 | C07 | H8 | 44.6° | 60.0° |
| H7 | C06 | C07 | H9 | 165.0° | 179.9° |
| H8 | C07 | N08 | H22 | 145.4° | 120.0° |
| H9 | C07 | N08 | H22 | 94.2° | 120.1° |
| H10 | C03 | C04 | H12 | 171.8° | 60.0° |
| H10 | C03 | C04 | H13 | 53.1° | 180.0° |
| H11 | C03 | C04 | H12 | 69.4° | 179.9° |
| H11 | C03 | C04 | H13 | 171.8° | 60.0° |
