0AQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | PT1 | sing | 1.94Å | 2.02Å | |
| PT1 | N11 | sing | 2.01Å | 2.04Å | |
| PT1 | N10 | sing | 2.02Å | 2.03Å | |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| N10 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| N10 | C18 | sing | 1.30Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.42Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.45Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | H15 | sing | 0.89Å | 1.00Å | |
| N12 | H16 | sing | 0.89Å | 1.00Å | |
| N11 | H17 | sing | 0.89Å | 1.00Å | |
| N11 | H18 | sing | 0.89Å | 1.00Å | |
| C18 | H19 | sing | 0.95Å | 1.08Å | |
| C12 | H20 | sing | 0.94Å | 1.08Å | |
| C11 | H21 | sing | 0.94Å | 1.08Å | |
| C10 | H22 | sing | 0.94Å | 1.08Å | |
| C22 | H23 | sing | 0.94Å | 1.08Å | |
| C21 | H24 | sing | 0.94Å | 1.08Å | |
| C20 | H25 | sing | 0.94Å | 1.08Å | |
| C19 | H26 | sing | 0.94Å | 1.08Å | |
| C9 | H27 | sing | 0.94Å | 1.08Å | |
| PT1 | CL1 | sing | 2.30Å | 40.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | PT1 | N11 | 90.0° | 84.4° |
| N12 | PT1 | N10 | 180.0° | 84.9° |
| PT1 | N12 | H15 | 109.5° | 109.6° |
| PT1 | N12 | H16 | 109.5° | 109.6° |
| N12 | PT1 | CL1 | 85.8° | 178.0° |
| N11 | PT1 | N10 | 90.0° | 169.2° |
| PT1 | N11 | H17 | 109.5° | 109.5° |
| PT1 | N11 | H18 | 109.5° | 109.5° |
| N11 | PT1 | CL1 | 97.4° | 95.4° |
| PT1 | N10 | C16 | 120.3° | 127.2° |
| PT1 | N10 | C18 | 119.6° | 114.3° |
| N10 | PT1 | CL1 | 94.3° | 95.4° |
| C21 | C22 | C16 | 120.1° | 120.5° |
| C22 | C21 | C20 | 120.1° | 120.3° |
| C21 | C22 | H23 | 120.0° | 120.0° |
| C22 | C21 | H24 | 120.0° | 119.7° |
| C22 | C16 | N10 | 120.2° | 117.5° |
| C22 | C16 | C15 | 119.9° | 120.3° |
| C16 | C22 | H23 | 119.9° | 119.5° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C20 | C21 | H24 | 120.0° | 120.0° |
| C21 | C20 | H25 | 120.0° | 120.0° |
| C16 | N10 | C18 | 120.1° | 118.5° |
| N10 | C16 | C15 | 120.0° | 122.2° |
| N10 | C18 | C13 | 120.2° | 124.8° |
| N10 | C18 | H19 | 119.9° | 117.7° |
| C16 | C15 | C19 | 120.0° | 117.1° |
| C16 | C15 | C14 | 119.9° | 117.9° |
| C20 | C19 | C15 | 119.9° | 121.7° |
| C19 | C20 | H25 | 120.0° | 120.0° |
| C20 | C19 | H26 | 120.0° | 118.4° |
| C18 | C13 | C14 | 120.0° | 118.8° |
| C18 | C13 | C12 | 119.9° | 120.5° |
| C13 | C18 | H19 | 119.9° | 117.5° |
| C19 | C15 | C14 | 120.1° | 125.0° |
| C15 | C19 | H26 | 120.0° | 119.8° |
| C15 | C14 | C13 | 119.8° | 117.8° |
| C15 | C14 | C9 | 120.1° | 125.2° |
| C14 | C13 | C12 | 120.1° | 120.8° |
| C13 | C14 | C9 | 120.1° | 117.1° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C13 | C12 | H20 | 120.0° | 119.9° |
| C14 | C9 | C10 | 120.0° | 121.5° |
| C14 | C9 | H27 | 120.0° | 119.8° |
| C12 | C11 | C10 | 119.9° | 120.2° |
| C11 | C12 | H20 | 120.0° | 119.9° |
| C12 | C11 | H21 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.3° |
| C9 | C10 | H22 | 120.1° | 119.9° |
| C10 | C9 | H27 | 120.0° | 118.7° |
| C10 | C11 | H21 | 120.1° | 119.9° |
| C11 | C10 | H22 | 120.0° | 119.8° |
| H15 | N12 | H16 | 109.4° | 108.4° |
| H17 | N11 | H18 | 109.5° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | PT1 | N11 | N10 | 180.0° | 6.3° |
| N12 | PT1 | N11 | CL1 | 85.7° | 178.0° |
| N12 | PT1 | N10 | CL1 | 168.6° | 178.0° |
| N12 | PT1 | N10 | C16 | 37.6° | 96.5° |
| N12 | PT1 | N10 | C18 | 140.2° | 85.1° |
| PT1 | N12 | H15 | H16 | 120.0° | 119.6° |
| N12 | PT1 | N11 | H17 | 180.0° | 54.5° |
| N12 | PT1 | N11 | H18 | 60.0° | 64.1° |
| N11 | PT1 | N10 | CL1 | 97.4° | 175.6° |
| N11 | PT1 | N10 | C16 | 131.6° | 90.2° |
| N11 | PT1 | N10 | C18 | 46.2° | 91.5° |
| N11 | PT1 | N12 | H15 | 180.0° | 106.8° |
| N11 | PT1 | N12 | H16 | 60.0° | 134.4° |
| PT1 | N11 | H17 | H18 | 120.0° | 119.4° |
| PT1 | N10 | C16 | C22 | 0.4° | 1.8° |
| PT1 | N10 | C16 | C18 | 177.8° | 178.3° |
| PT1 | N10 | C16 | C15 | 179.6° | 178.1° |
| PT1 | N10 | C18 | C13 | 179.3° | 178.3° |
| N10 | PT1 | N12 | H15 | 86.0° | 74.4° |
| N10 | PT1 | N12 | H16 | 34.0° | 44.4° |
| N10 | PT1 | N11 | H17 | 0.0° | 60.9° |
| N10 | PT1 | N11 | H18 | 120.0° | 57.8° |
| PT1 | N10 | C18 | H19 | 0.7° | 1.6° |
| C21 | C22 | C16 | H23 | 180.0° | 179.9° |
| C22 | C21 | C20 | H24 | 180.0° | 180.0° |
| C21 | C22 | C16 | N10 | 177.8° | 180.0° |
| C21 | C22 | C16 | C15 | 2.3° | 0.1° |
| C22 | C21 | C20 | C19 | 1.1° | 0.0° |
| C22 | C21 | C20 | H25 | 178.9° | 179.9° |
| C16 | C22 | C21 | C20 | 2.2° | 0.1° |
| C22 | C16 | N10 | C15 | 179.9° | 179.9° |
| C22 | C16 | N10 | C18 | 178.1° | 180.0° |
| C22 | C16 | C15 | C19 | 1.4° | 0.1° |
| C22 | C16 | C15 | C14 | 178.9° | 180.0° |
| C16 | C22 | C21 | H24 | 177.8° | 180.0° |
| C21 | C20 | C19 | H25 | 180.0° | 180.0° |
| C21 | C20 | C19 | C15 | 0.2° | 0.0° |
| C20 | C21 | C22 | H23 | 177.9° | 180.0° |
| C21 | C20 | C19 | H26 | 179.8° | 180.0° |
| C16 | N10 | C18 | C13 | 1.5° | 0.1° |
| N10 | C16 | C15 | C19 | 178.7° | 180.0° |
| N10 | C16 | C15 | C14 | 1.1° | 0.1° |
| C16 | N10 | C18 | H19 | 178.5° | 180.0° |
| N10 | C16 | C22 | H23 | 2.2° | 0.1° |
| C16 | N10 | PT1 | CL1 | 131.0° | 85.4° |
| C18 | N10 | C16 | C15 | 1.8° | 0.1° |
| N10 | C18 | C13 | H19 | 180.0° | 179.9° |
| N10 | C18 | C13 | C14 | 0.5° | 0.1° |
| N10 | C18 | C13 | C12 | 179.4° | 179.9° |
| C18 | N10 | PT1 | CL1 | 51.2° | 92.9° |
| C16 | C15 | C19 | C20 | 0.3° | 0.0° |
| C16 | C15 | C19 | C14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | C9 | 179.8° | 180.0° |
| C15 | C16 | C22 | H23 | 177.7° | 180.0° |
| C16 | C15 | C19 | H26 | 179.6° | 180.0° |
| C20 | C19 | C15 | H26 | 180.0° | 180.0° |
| C20 | C19 | C15 | C14 | 179.9° | 180.0° |
| C19 | C20 | C21 | H24 | 178.9° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.0° |
| C18 | C13 | C14 | C12 | 179.9° | 180.0° |
| C18 | C13 | C14 | C9 | 179.9° | 180.0° |
| C18 | C13 | C12 | C11 | 179.8° | 180.0° |
| C18 | C13 | C12 | H20 | 0.2° | 0.1° |
| C19 | C15 | C14 | C13 | 179.7° | 180.0° |
| C19 | C15 | C14 | C9 | 0.4° | 0.0° |
| C15 | C19 | C20 | H25 | 179.8° | 180.0° |
| C15 | C14 | C13 | C9 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C15 | C14 | C9 | C10 | 179.7° | 180.0° |
| C14 | C15 | C19 | H26 | 0.1° | 0.0° |
| C15 | C14 | C9 | H27 | 0.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.0° |
| C14 | C13 | C18 | H19 | 179.5° | 180.0° |
| C14 | C13 | C12 | H20 | 179.9° | 179.9° |
| C13 | C14 | C9 | H27 | 179.7° | 180.0° |
| C12 | C13 | C14 | C9 | 0.0° | 0.0° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C18 | H19 | 0.6° | 0.0° |
| C13 | C12 | C11 | H21 | 179.6° | 180.0° |
| C14 | C9 | C10 | H27 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.5° | 0.0° |
| C14 | C9 | C10 | H22 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C12 | C11 | C10 | H21 | 180.0° | 180.0° |
| C12 | C11 | C10 | H22 | 179.4° | 180.0° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | H21 | 179.4° | 180.0° |
| C10 | C11 | C12 | H20 | 179.6° | 179.9° |
| C11 | C10 | C9 | H27 | 179.4° | 180.0° |
| H15 | N12 | PT1 | CL1 | 82.6° | 23.4° |
| H16 | N12 | PT1 | CL1 | 157.4° | 142.2° |
| H17 | N11 | PT1 | CL1 | 94.2° | 123.5° |
| H18 | N11 | PT1 | CL1 | 25.8° | 117.8° |
| H20 | C12 | C11 | H21 | 0.4° | 0.0° |
| H21 | C11 | C10 | H22 | 0.6° | 0.1° |
| H22 | C10 | C9 | H27 | 0.6° | 0.0° |
| H23 | C22 | C21 | H24 | 2.1° | 0.1° |
| H24 | C21 | C20 | H25 | 1.1° | 0.0° |
| H25 | C20 | C19 | H26 | 0.2° | 0.0° |
