33A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | CL1 | sing | 1.72Å | 1.72Å | |
| C2 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C8 | sing | 1.44Å | 1.50Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | C13 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | N12 | sing | 1.34Å | 1.40Å | Aromatic |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| N12 | C13 | doub | 1.34Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.45Å | 1.52Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| C18 | C20 | sing | 1.43Å | 1.48Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O21 | doub | 1.26Å | 1.22Å | |
| C20 | N22 | sing | 1.41Å | 1.38Å | |
| N22 | C23 | sing | 1.45Å | 1.49Å | |
| N22 | HN22 | sing | 1.02Å | 1.00Å | |
| C23 | C24 | sing | 1.50Å | 1.53Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C28 | C29 | doub | 1.40Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C7 | 120.0° | 120.0° |
| CL1 | C2 | C3 | 119.3° | 120.0° |
| C7 | C2 | C3 | 120.7° | 120.0° |
| C2 | C7 | C6 | 119.7° | 119.9° |
| C2 | C7 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.8° |
| C4 | C3 | H3 | 120.0° | 119.2° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 119.1° |
| C6 | C5 | H5 | 119.6° | 120.9° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | C8 | 117.8° | 120.0° |
| C7 | C6 | C8 | 123.0° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C6 | C8 | C13 | 130.5° | 132.0° |
| C6 | C8 | C9 | 122.6° | 123.3° |
| C13 | C8 | C9 | 106.9° | 104.7° |
| C8 | C13 | N12 | 106.2° | 112.6° |
| C8 | C13 | C14 | 130.2° | 125.0° |
| C8 | C9 | N10 | 108.6° | 105.8° |
| C8 | C9 | H9 | 125.7° | 132.9° |
| N10 | C9 | H9 | 125.7° | 121.3° |
| C9 | N10 | N12 | 108.9° | 113.8° |
| C9 | N10 | HN10 | 125.5° | 127.9° |
| N12 | N10 | HN10 | 125.6° | 118.3° |
| N10 | N12 | C13 | 109.4° | 103.1° |
| N12 | C13 | C14 | 123.5° | 122.5° |
| C13 | C14 | C15 | 125.6° | 127.5° |
| C13 | C14 | C19 | 128.1° | 124.8° |
| C15 | C14 | C19 | 106.3° | 107.7° |
| C14 | C15 | N16 | 109.0° | 107.7° |
| C14 | C15 | H15 | 125.5° | 131.9° |
| C14 | C19 | C18 | 108.4° | 107.2° |
| C14 | C19 | H19 | 125.8° | 127.3° |
| N16 | C15 | H15 | 125.5° | 120.4° |
| C15 | N16 | C18 | 108.9° | 109.6° |
| C15 | N16 | HN16 | 125.6° | 125.0° |
| C18 | N16 | HN16 | 125.5° | 125.4° |
| N16 | C18 | C20 | 126.7° | 123.7° |
| N16 | C18 | C19 | 107.4° | 107.8° |
| C20 | C18 | C19 | 125.9° | 128.4° |
| C18 | C20 | O21 | 118.8° | 121.5° |
| C18 | C20 | N22 | 120.4° | 117.9° |
| C18 | C19 | H19 | 125.8° | 125.5° |
| O21 | C20 | N22 | 120.8° | 120.6° |
| C20 | N22 | C23 | 122.3° | 124.5° |
| C20 | N22 | HN22 | 118.9° | 118.4° |
| C23 | N22 | HN22 | 118.8° | 117.0° |
| N22 | C23 | C24 | 111.1° | 112.0° |
| N22 | C23 | H231 | 109.0° | 107.9° |
| N22 | C23 | H232 | 108.6° | 107.8° |
| C24 | C23 | H231 | 108.9° | 110.6° |
| C24 | C23 | H232 | 108.6° | 111.0° |
| C23 | C24 | C25 | 120.4° | 119.7° |
| C23 | C24 | C29 | 120.6° | 119.6° |
| H231 | C23 | H232 | 110.7° | 107.3° |
| C25 | C24 | C29 | 119.1° | 120.7° |
| C24 | C25 | C26 | 120.1° | 119.7° |
| C24 | C25 | H25 | 120.0° | 120.9° |
| C24 | C29 | C28 | 120.6° | 119.7° |
| C24 | C29 | H29 | 119.7° | 120.9° |
| C26 | C25 | H25 | 120.0° | 119.4° |
| C25 | C26 | C27 | 120.4° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.1° |
| C27 | C26 | H26 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C27 | C28 | H28 | 120.2° | 120.0° |
| C29 | C28 | H28 | 120.2° | 120.1° |
| C28 | C29 | H29 | 119.7° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C7 | C3 | 179.8° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.7° | 180.0° |
| CL1 | C2 | C3 | H3 | 0.3° | 0.0° |
| CL1 | C2 | C7 | C6 | 179.6° | 180.0° |
| CL1 | C2 | C7 | H7 | 0.4° | 0.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C8 | 179.7° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | H7 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | C8 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C6 | C7 | C8 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C5 | C6 | C8 | C13 | 135.9° | 89.8° |
| C5 | C6 | C8 | C9 | 43.8° | 90.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C8 | 0.5° | 0.1° |
| C7 | C6 | C8 | C13 | 44.5° | 90.1° |
| C7 | C6 | C8 | C9 | 135.9° | 90.0° |
| C8 | C6 | C7 | H7 | 0.3° | 0.1° |
| C6 | C8 | C13 | C9 | 179.7° | 179.9° |
| C6 | C8 | C9 | N10 | 179.5° | 179.9° |
| C6 | C8 | C9 | H9 | 0.5° | 0.0° |
| C6 | C8 | C13 | N12 | 179.4° | 179.9° |
| C6 | C8 | C13 | C14 | 0.3° | 0.2° |
| C13 | C8 | C9 | N10 | 0.3° | 0.0° |
| C13 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C13 | N12 | N10 | 0.2° | 0.0° |
| C8 | C13 | N12 | C14 | 179.7° | 180.0° |
| C8 | C13 | C14 | C15 | 150.9° | 150.0° |
| C8 | C13 | C14 | C19 | 29.7° | 30.1° |
| C8 | C9 | N10 | H9 | 180.0° | 180.0° |
| C8 | C9 | N10 | N12 | 0.1° | 0.0° |
| C8 | C9 | N10 | HN10 | 179.8° | 179.9° |
| C9 | C8 | C13 | N12 | 0.3° | 0.0° |
| C9 | C8 | C13 | C14 | 180.0° | 179.9° |
| C9 | N10 | N12 | HN10 | 180.0° | 180.0° |
| C9 | N10 | N12 | C13 | 0.1° | 0.0° |
| H9 | C9 | N10 | N12 | 179.9° | 179.9° |
| H9 | C9 | N10 | HN10 | 0.2° | 0.1° |
| N10 | N12 | C13 | C14 | 180.0° | 179.9° |
| HN10 | N10 | N12 | C13 | 179.9° | 179.9° |
| N12 | C13 | C14 | C15 | 29.5° | 30.0° |
| N12 | C13 | C14 | C19 | 150.0° | 149.9° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | N16 | 179.5° | 179.9° |
| C13 | C14 | C15 | H15 | 0.6° | 0.1° |
| C13 | C14 | C19 | C18 | 179.6° | 180.0° |
| C13 | C14 | C19 | H19 | 0.4° | 0.1° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C18 | 0.2° | 0.0° |
| C14 | C15 | N16 | HN16 | 179.8° | 179.9° |
| C15 | C14 | C19 | C18 | 0.1° | 0.1° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C19 | C14 | C15 | N16 | 0.1° | 0.0° |
| C19 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C19 | C18 | N16 | 0.2° | 0.1° |
| C14 | C19 | C18 | C20 | 179.9° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C15 | N16 | C18 | HN16 | 180.0° | 179.9° |
| C15 | N16 | C18 | C20 | 180.0° | 180.0° |
| C15 | N16 | C18 | C19 | 0.2° | 0.1° |
| H15 | C15 | N16 | C18 | 179.8° | 180.0° |
| H15 | C15 | N16 | HN16 | 0.2° | 0.1° |
| N16 | C18 | C20 | C19 | 179.7° | 179.9° |
| N16 | C18 | C19 | H19 | 179.8° | 180.0° |
| N16 | C18 | C20 | O21 | 10.1° | 1.1° |
| N16 | C18 | C20 | N22 | 169.0° | 179.9° |
| HN16 | N16 | C18 | C20 | 0.0° | 0.1° |
| HN16 | N16 | C18 | C19 | 179.8° | 180.0° |
| C20 | C18 | C19 | H19 | 0.1° | 0.1° |
| C18 | C20 | O21 | N22 | 179.1° | 178.9° |
| C18 | C20 | N22 | C23 | 179.4° | 178.9° |
| C18 | C20 | N22 | HN22 | 0.6° | 3.0° |
| C19 | C18 | C20 | O21 | 169.6° | 179.0° |
| C19 | C18 | C20 | N22 | 11.3° | 0.0° |
| O21 | C20 | N22 | C23 | 0.3° | 0.0° |
| O21 | C20 | N22 | HN22 | 179.7° | 175.9° |
| C20 | N22 | C23 | HN22 | 180.0° | 175.9° |
| C20 | N22 | C23 | C24 | 93.7° | 180.0° |
| C20 | N22 | C23 | H231 | 26.3° | 58.0° |
| C20 | N22 | C23 | H232 | 147.0° | 57.6° |
| N22 | C23 | C24 | H231 | 120.0° | 120.4° |
| N22 | C23 | C24 | H232 | 119.3° | 120.6° |
| N22 | C23 | H231 | H232 | 119.4° | 115.9° |
| N22 | C23 | C24 | C25 | 156.6° | 90.0° |
| N22 | C23 | C24 | C29 | 23.3° | 90.0° |
| HN22 | N22 | C23 | C24 | 86.3° | 4.1° |
| HN22 | N22 | C23 | H231 | 153.7° | 118.0° |
| HN22 | N22 | C23 | H232 | 33.0° | 126.5° |
| C24 | C23 | H231 | H232 | 119.3° | 121.3° |
| C23 | C24 | C25 | C29 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 179.8° | 180.0° |
| C23 | C24 | C25 | H25 | 0.3° | 0.0° |
| C23 | C24 | C29 | C28 | 179.7° | 180.0° |
| C23 | C24 | C29 | H29 | 0.3° | 0.1° |
| H231 | C23 | C24 | C25 | 36.5° | 30.5° |
| H231 | C23 | C24 | C29 | 143.3° | 149.5° |
| H232 | C23 | C24 | C25 | 84.1° | 149.4° |
| H232 | C23 | C24 | C29 | 96.0° | 30.5° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H26 | 180.0° | 179.9° |
| C25 | C24 | C29 | C28 | 0.2° | 0.0° |
| C25 | C24 | C29 | H29 | 179.8° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.0° |
| C29 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C29 | C28 | C27 | 0.1° | 0.0° |
| C24 | C29 | C28 | H29 | 180.0° | 179.9° |
| C24 | C29 | C28 | H28 | 179.9° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.9° |
| H26 | C26 | C27 | H27 | 0.1° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| H27 | C27 | C28 | C29 | 179.9° | 180.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.1° |
