86T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL08 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | N07 | sing | 1.40Å | 1.45Å | |
| N07 | N09 | sing | 1.40Å | 1.31Å | Aromatic |
| N07 | C12 | sing | 1.36Å | 1.31Å | Aromatic |
| N09 | C10 | doub | 1.31Å | 1.29Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.43Å | |
| O13 | C14 | sing | 1.43Å | 1.41Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| O28 | C23 | doub | 1.22Å | 1.18Å | |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | N24 | sing | 1.46Å | 1.45Å | |
| C23 | N24 | sing | 1.35Å | 1.34Å | |
| C23 | N22 | sing | 1.35Å | 1.34Å | |
| N24 | N25 | sing | 1.40Å | 1.35Å | |
| C16 | N22 | sing | 1.40Å | 1.44Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| N22 | N26 | sing | 1.40Å | 1.34Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N25 | N26 | doub | 1.24Å | 1.31Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL08 | C02 | C01 | 121.6° | 119.9° |
| CL08 | C02 | C03 | 118.7° | 120.0° |
| C01 | C02 | C03 | 119.7° | 120.1° |
| C02 | C01 | C06 | 118.8° | 120.0° |
| C02 | C01 | H6 | 120.6° | 120.0° |
| C02 | C03 | C04 | 121.5° | 120.0° |
| C02 | C03 | H7 | 119.2° | 120.0° |
| C01 | C06 | C05 | 121.7° | 120.0° |
| C06 | C01 | H6 | 120.6° | 120.0° |
| C01 | C06 | H9 | 119.2° | 120.0° |
| C03 | C04 | C05 | 119.3° | 119.9° |
| C04 | C03 | H7 | 119.3° | 120.0° |
| C03 | C04 | H8 | 120.3° | 120.0° |
| C06 | C05 | C04 | 119.1° | 119.9° |
| C06 | C05 | N07 | 119.5° | 120.1° |
| C05 | C06 | H9 | 119.2° | 120.0° |
| C04 | C05 | N07 | 121.2° | 120.0° |
| C05 | C04 | H8 | 120.4° | 120.0° |
| C05 | N07 | N09 | 120.1° | 126.1° |
| C05 | N07 | C12 | 129.7° | 126.1° |
| N09 | N07 | C12 | 109.9° | 107.8° |
| N07 | N09 | C10 | 111.6° | 108.3° |
| N07 | C12 | C11 | 106.9° | 107.5° |
| N07 | C12 | H10 | 126.5° | 126.2° |
| N09 | C10 | C11 | 107.4° | 108.4° |
| N09 | C10 | H1 | 126.3° | 125.8° |
| C12 | C11 | C10 | 104.1° | 107.9° |
| C12 | C11 | O13 | 130.4° | 126.1° |
| C11 | C12 | H10 | 126.6° | 126.3° |
| C10 | C11 | O13 | 125.5° | 126.0° |
| C11 | C10 | H1 | 126.3° | 125.8° |
| C11 | O13 | C14 | 115.0° | 117.0° |
| O13 | C14 | C15 | 107.6° | 109.5° |
| O13 | C14 | H11 | 109.9° | 109.5° |
| O13 | C14 | H12 | 110.0° | 109.5° |
| C21 | C20 | C15 | 123.4° | 120.0° |
| C21 | C20 | C19 | 115.9° | 120.0° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.4° |
| C14 | C15 | C20 | 125.5° | 120.0° |
| C14 | C15 | C16 | 115.8° | 120.1° |
| C15 | C14 | H11 | 109.9° | 109.5° |
| C15 | C14 | H12 | 109.9° | 109.5° |
| O28 | C23 | N24 | 122.6° | 126.8° |
| O28 | C23 | N22 | 129.8° | 126.7° |
| C15 | C20 | C19 | 120.7° | 120.1° |
| C20 | C15 | C16 | 118.7° | 119.9° |
| C20 | C19 | C18 | 120.6° | 120.1° |
| C20 | C19 | H14 | 119.7° | 119.9° |
| C15 | C16 | N22 | 118.1° | 120.1° |
| C15 | C16 | C17 | 121.0° | 119.9° |
| C19 | C18 | C17 | 119.0° | 120.1° |
| C19 | C18 | H13 | 120.5° | 119.9° |
| C18 | C19 | H14 | 119.7° | 119.9° |
| C27 | N24 | C23 | 126.2° | 126.2° |
| C27 | N24 | N25 | 125.6° | 126.3° |
| N24 | C27 | H15 | 109.5° | 109.4° |
| N24 | C27 | H16 | 109.5° | 109.5° |
| N24 | C27 | H17 | 109.4° | 109.5° |
| N24 | C23 | N22 | 107.5° | 106.4° |
| C23 | N24 | N25 | 108.2° | 107.5° |
| C23 | N22 | C16 | 122.4° | 126.3° |
| C23 | N22 | N26 | 107.5° | 107.4° |
| N24 | N25 | N26 | 107.3° | 109.4° |
| N22 | C16 | C17 | 120.8° | 120.1° |
| C16 | N22 | N26 | 130.1° | 126.3° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H2 | 120.0° | 120.0° |
| N22 | N26 | N25 | 109.4° | 109.3° |
| C18 | C17 | H2 | 120.0° | 120.0° |
| C17 | C18 | H13 | 120.5° | 120.0° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL08 | C02 | C01 | C03 | 179.9° | 179.9° |
| CL08 | C02 | C01 | C06 | 180.0° | 180.0° |
| CL08 | C02 | C03 | C04 | 179.3° | 180.0° |
| CL08 | C02 | C01 | H6 | 0.0° | 0.3° |
| CL08 | C02 | C03 | H7 | 0.7° | 0.1° |
| C02 | C01 | C06 | H6 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C02 | C01 | C06 | C05 | 1.2° | 0.0° |
| C01 | C02 | C03 | H7 | 179.2° | 180.0° |
| C02 | C01 | C06 | H9 | 178.8° | 179.7° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | H6 | 179.8° | 179.7° |
| C02 | C03 | C04 | H8 | 179.8° | 180.0° |
| C01 | C06 | C05 | H9 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 1.8° | 0.1° |
| C01 | C06 | C05 | N07 | 177.1° | 180.0° |
| C03 | C04 | C05 | C06 | 1.1° | 0.0° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | N07 | 176.3° | 180.0° |
| C06 | C05 | C04 | N07 | 175.2° | 180.0° |
| C06 | C05 | N07 | N09 | 8.8° | 180.0° |
| C06 | C05 | N07 | C12 | 177.5° | 0.3° |
| C05 | C06 | C01 | H6 | 178.9° | 179.7° |
| C06 | C05 | C04 | H8 | 178.9° | 179.9° |
| C04 | C05 | N07 | N09 | 166.4° | 0.1° |
| C04 | C05 | N07 | C12 | 7.3° | 179.7° |
| C05 | C04 | C03 | H7 | 179.8° | 179.9° |
| C04 | C05 | C06 | H9 | 178.2° | 179.8° |
| C05 | N07 | N09 | C12 | 174.9° | 179.7° |
| C05 | N07 | N09 | C10 | 177.3° | 180.0° |
| C05 | N07 | C12 | C11 | 176.2° | 179.9° |
| N07 | C05 | C04 | H8 | 3.7° | 0.0° |
| N07 | C05 | C06 | H9 | 2.9° | 0.3° |
| C05 | N07 | C12 | H10 | 3.8° | 0.3° |
| N09 | N07 | C12 | C11 | 2.0° | 0.4° |
| N07 | N09 | C10 | C11 | 1.8° | 0.0° |
| N07 | N09 | C10 | H1 | 178.2° | 179.8° |
| N09 | N07 | C12 | H10 | 178.0° | 180.0° |
| C12 | N07 | N09 | C10 | 2.5° | 0.2° |
| N07 | C12 | C11 | H10 | 180.0° | 179.6° |
| N07 | C12 | C11 | C10 | 0.9° | 0.4° |
| N07 | C12 | C11 | O13 | 178.0° | 179.6° |
| N09 | C10 | C11 | C12 | 0.5° | 0.2° |
| N09 | C10 | C11 | H1 | 180.0° | 179.8° |
| N09 | C10 | C11 | O13 | 179.5° | 179.7° |
| C12 | C11 | C10 | O13 | 179.0° | 179.9° |
| C12 | C11 | O13 | C14 | 172.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.5° | 180.0° |
| C10 | C11 | O13 | C14 | 8.4° | 0.1° |
| C10 | C11 | C12 | H10 | 179.1° | 180.0° |
| C11 | O13 | C14 | C15 | 83.7° | 180.0° |
| O13 | C11 | C10 | H1 | 0.5° | 0.1° |
| O13 | C11 | C12 | H10 | 1.9° | 0.0° |
| C11 | O13 | C14 | H11 | 36.0° | 60.0° |
| C11 | O13 | C14 | H12 | 156.5° | 60.0° |
| O13 | C14 | C15 | H11 | 119.7° | 120.0° |
| O13 | C14 | C15 | H12 | 119.7° | 120.0° |
| O13 | C14 | C15 | C20 | 117.2° | 90.3° |
| O13 | C14 | C15 | C16 | 63.2° | 90.0° |
| O13 | C14 | H11 | H12 | 120.9° | 120.0° |
| C21 | C20 | C15 | C14 | 0.6° | 0.3° |
| C21 | C20 | C15 | C19 | 178.4° | 180.0° |
| C21 | C20 | C15 | C16 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 179.9° | 179.9° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H5 | 120.0° | 119.9° |
| C21 | C20 | C19 | H14 | 0.0° | 0.1° |
| C14 | C15 | C20 | C16 | 179.6° | 179.7° |
| C14 | C15 | C20 | C19 | 179.0° | 179.7° |
| C14 | C15 | C16 | N22 | 1.4° | 0.3° |
| C14 | C15 | C16 | C17 | 178.6° | 179.8° |
| C15 | C14 | H11 | H12 | 120.8° | 120.0° |
| O28 | C23 | N24 | C27 | 0.3° | 0.1° |
| O28 | C23 | N24 | N22 | 179.0° | 179.9° |
| O28 | C23 | N24 | N25 | 179.4° | 180.0° |
| O28 | C23 | N22 | C16 | 1.5° | 0.1° |
| O28 | C23 | N22 | N26 | 179.0° | 179.8° |
| C15 | C20 | C19 | C18 | 1.6° | 0.0° |
| C20 | C15 | C16 | N22 | 179.0° | 179.9° |
| C20 | C15 | C16 | C17 | 1.8° | 0.0° |
| C15 | C20 | C21 | H3 | 90.9° | 90.0° |
| C15 | C20 | C21 | H4 | 149.1° | 150.0° |
| C15 | C20 | C21 | H5 | 29.1° | 30.0° |
| C20 | C15 | C14 | H11 | 2.5° | 29.8° |
| C20 | C15 | C14 | H12 | 123.0° | 149.7° |
| C15 | C20 | C19 | H14 | 178.5° | 179.9° |
| C19 | C20 | C15 | C16 | 1.5° | 0.0° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 2.0° | 0.0° |
| C19 | C20 | C21 | H3 | 90.7° | 90.0° |
| C19 | C20 | C21 | H4 | 29.3° | 30.1° |
| C19 | C20 | C21 | H5 | 149.3° | 150.0° |
| C20 | C19 | C18 | H13 | 178.0° | 180.0° |
| C15 | C16 | N22 | C23 | 100.5° | 125.3° |
| C15 | C16 | N22 | C17 | 177.2° | 179.9° |
| C15 | C16 | N22 | N26 | 76.3° | 54.9° |
| C15 | C16 | C17 | C18 | 2.3° | 0.0° |
| C15 | C16 | C17 | H2 | 177.7° | 179.9° |
| C16 | C15 | C14 | H11 | 177.1° | 149.9° |
| C16 | C15 | C14 | H12 | 56.5° | 30.0° |
| C19 | C18 | C17 | C16 | 2.3° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 177.7° | 180.0° |
| C27 | N24 | C23 | N25 | 179.7° | 179.9° |
| C27 | N24 | C23 | N22 | 179.3° | 180.0° |
| C27 | N24 | N25 | N26 | 178.8° | 179.8° |
| N24 | C27 | H15 | H16 | 120.0° | 120.0° |
| N24 | C27 | H15 | H17 | 120.0° | 120.0° |
| N24 | C27 | H16 | H17 | 120.0° | 120.0° |
| N24 | C23 | N22 | C16 | 179.6° | 180.0° |
| N24 | C23 | N22 | N26 | 2.1° | 0.2° |
| C23 | N24 | N25 | N26 | 1.4° | 0.3° |
| C23 | N24 | C27 | H15 | 179.7° | 90.0° |
| C23 | N24 | C27 | H16 | 60.3° | 150.0° |
| C23 | N24 | C27 | H17 | 59.7° | 30.0° |
| N22 | C23 | N24 | N25 | 0.4° | 0.1° |
| C23 | N22 | C16 | N26 | 176.9° | 179.8° |
| C23 | N22 | C16 | C17 | 76.6° | 54.8° |
| C23 | N22 | N26 | N25 | 3.0° | 0.4° |
| N24 | N25 | N26 | N22 | 2.8° | 0.4° |
| N25 | N24 | C27 | H15 | 0.0° | 90.1° |
| N25 | N24 | C27 | H16 | 120.0° | 29.9° |
| N25 | N24 | C27 | H17 | 120.0° | 149.9° |
| N22 | C16 | C17 | C18 | 179.4° | 179.9° |
| C16 | N22 | N26 | N25 | 179.8° | 179.8° |
| N22 | C16 | C17 | H2 | 0.6° | 0.0° |
| C17 | C16 | N22 | N26 | 106.5° | 125.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H13 | 177.7° | 180.0° |
| C17 | C18 | C19 | H14 | 178.1° | 179.9° |
| H2 | C17 | C18 | H13 | 2.3° | 0.1° |
| H3 | C21 | H4 | H5 | 120.0° | 120.1° |
| H6 | C01 | C06 | H9 | 1.2° | 0.0° |
| H7 | C03 | C04 | H8 | 0.2° | 0.1° |
| H13 | C18 | C19 | H14 | 1.9° | 0.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
