A1JOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C15 | sing | 1.48Å | 1.46Å | |
| C16 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.39Å | |
| C15 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| C18 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.74Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 121.9° | 119.7° |
| C2 | C3 | C4 | 119.1° | 119.4° |
| C3 | C2 | H3 | 119.0° | 120.2° |
| C2 | C3 | H4 | 120.5° | 120.2° |
| C2 | C1 | C | 120.5° | 119.8° |
| C2 | C1 | C14 | 118.8° | 120.3° |
| C1 | C2 | H3 | 119.1° | 120.1° |
| C3 | C4 | N | 130.6° | 131.8° |
| C3 | C4 | N2 | 118.2° | 119.5° |
| C4 | C3 | H4 | 120.5° | 120.3° |
| C | C1 | C14 | 120.7° | 119.8° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C14 | N2 | 119.9° | 120.6° |
| C1 | C14 | H10 | 120.1° | 119.7° |
| N | C4 | N2 | 111.2° | 108.6° |
| C4 | N | C5 | 105.3° | 109.3° |
| C4 | N2 | C14 | 122.2° | 120.4° |
| C4 | N2 | C6 | 107.3° | 107.3° |
| N | C5 | C6 | 111.3° | 108.0° |
| N | C5 | C15 | 118.6° | 126.1° |
| C14 | N2 | C6 | 130.5° | 132.3° |
| N2 | C14 | H10 | 120.0° | 119.7° |
| N2 | C6 | C5 | 105.0° | 106.7° |
| N2 | C6 | N1 | 125.6° | 126.6° |
| C6 | C5 | C15 | 130.1° | 126.0° |
| C5 | C6 | N1 | 129.4° | 126.7° |
| C5 | C15 | C16 | 128.8° | 125.2° |
| C5 | C15 | S | 120.1° | 125.3° |
| C15 | C16 | C17 | 112.1° | 114.6° |
| C16 | C15 | S | 111.0° | 109.5° |
| C15 | C16 | H11 | 124.0° | 122.7° |
| C16 | C17 | C18 | 112.6° | 115.1° |
| C16 | C17 | H12 | 123.7° | 122.4° |
| C17 | C16 | H11 | 124.0° | 122.7° |
| C6 | N1 | C7 | 122.7° | 120.0° |
| C6 | N1 | H5 | 118.6° | 120.0° |
| C15 | S | C18 | 91.8° | 91.0° |
| C17 | C18 | S | 112.5° | 109.8° |
| C17 | C18 | H13 | 123.8° | 125.1° |
| C18 | C17 | H12 | 123.7° | 122.5° |
| O | C7 | N1 | 122.5° | 120.0° |
| O | C7 | C8 | 121.3° | 120.0° |
| N1 | C7 | C8 | 116.3° | 120.0° |
| C7 | N1 | H5 | 118.7° | 120.0° |
| S | C18 | H13 | 123.8° | 125.1° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C7 | C8 | C13 | 120.6° | 120.1° |
| C9 | C8 | C13 | 118.8° | 119.7° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C8 | C9 | H6 | 119.6° | 120.0° |
| C8 | C13 | C12 | 120.8° | 119.8° |
| C8 | C13 | H9 | 119.6° | 120.1° |
| C9 | C10 | C11 | 119.2° | 120.2° |
| C9 | C10 | H7 | 120.4° | 119.9° |
| C10 | C9 | H6 | 119.6° | 120.1° |
| C13 | C12 | C11 | 119.2° | 120.2° |
| C13 | C12 | H8 | 120.4° | 119.9° |
| C12 | C13 | H9 | 119.6° | 120.1° |
| C10 | C11 | C12 | 121.3° | 120.2° |
| C10 | C11 | CL | 119.4° | 119.9° |
| C11 | C10 | H7 | 120.4° | 119.9° |
| C12 | C11 | CL | 119.3° | 119.9° |
| C11 | C12 | H8 | 120.4° | 119.9° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.5° | 180.0° |
| C3 | C2 | C1 | C14 | 0.1° | 0.0° |
| C2 | C3 | C4 | N | 179.2° | 180.0° |
| C2 | C3 | C4 | N2 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C | C14 | 179.6° | 180.0° |
| C2 | C1 | C14 | N2 | 0.3° | 0.1° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C1 | C14 | H10 | 179.8° | 180.0° |
| C2 | C1 | C | H2 | 90.2° | 0.0° |
| C2 | C1 | C | H1 | 149.8° | 120.0° |
| C2 | C1 | C | H | 29.8° | 120.0° |
| C3 | C4 | N | N2 | 179.5° | 180.0° |
| C3 | C4 | N | C5 | 179.3° | 179.6° |
| C3 | C4 | N2 | C14 | 0.1° | 0.0° |
| C3 | C4 | N2 | C6 | 179.4° | 179.8° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| C | C1 | C14 | N2 | 179.4° | 180.0° |
| C | C1 | C2 | H3 | 0.5° | 0.0° |
| C | C1 | C14 | H10 | 0.6° | 0.1° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C14 | N2 | C4 | 0.2° | 0.0° |
| C1 | C14 | N2 | H10 | 180.0° | 179.9° |
| C1 | C14 | N2 | C6 | 179.0° | 179.8° |
| C14 | C1 | C2 | H3 | 179.9° | 180.0° |
| C14 | C1 | C | H2 | 90.2° | 179.9° |
| C14 | C1 | C | H1 | 29.8° | 60.0° |
| C14 | C1 | C | H | 149.8° | 60.0° |
| N | C4 | N2 | C14 | 179.4° | 180.0° |
| N | C4 | N2 | C6 | 0.1° | 0.2° |
| C4 | N | C5 | C6 | 0.2° | 0.4° |
| C4 | N | C5 | C15 | 179.1° | 179.8° |
| N | C4 | C3 | H4 | 0.8° | 0.0° |
| N2 | C4 | N | C5 | 0.2° | 0.4° |
| C4 | N2 | C14 | C6 | 179.2° | 179.7° |
| C4 | N2 | C6 | C5 | 0.0° | 0.0° |
| C4 | N2 | C6 | N1 | 179.0° | 180.0° |
| N2 | C4 | C3 | H4 | 179.8° | 180.0° |
| C4 | N2 | C14 | H10 | 179.9° | 180.0° |
| N | C5 | C6 | N2 | 0.2° | 0.3° |
| N | C5 | C6 | C15 | 179.2° | 179.7° |
| N | C5 | C15 | C16 | 13.9° | 35.6° |
| N | C5 | C6 | N1 | 179.0° | 179.8° |
| N | C5 | C15 | S | 165.6° | 144.7° |
| C14 | N2 | C6 | C5 | 179.2° | 179.7° |
| C14 | N2 | C6 | N1 | 0.3° | 0.2° |
| N2 | C6 | C5 | N1 | 178.9° | 180.0° |
| N2 | C6 | C5 | C15 | 179.1° | 180.0° |
| N2 | C6 | N1 | C7 | 63.9° | 70.2° |
| N2 | C6 | N1 | H5 | 116.1° | 109.8° |
| C6 | N2 | C14 | H10 | 1.0° | 0.3° |
| C6 | C5 | C15 | C16 | 166.9° | 144.7° |
| C6 | C5 | C15 | S | 13.6° | 35.0° |
| C5 | C6 | N1 | C7 | 114.7° | 109.9° |
| C5 | C6 | N1 | H5 | 65.3° | 70.1° |
| C5 | C15 | C16 | S | 179.5° | 179.8° |
| C5 | C15 | C16 | C17 | 179.5° | 179.8° |
| C15 | C5 | C6 | N1 | 0.2° | 0.0° |
| C5 | C15 | S | C18 | 179.5° | 180.0° |
| C5 | C15 | C16 | H11 | 0.5° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.0° | 0.5° |
| C16 | C15 | S | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H12 | 180.0° | 179.7° |
| C17 | C16 | C15 | S | 0.0° | 0.5° |
| C16 | C17 | C18 | H12 | 180.0° | 179.8° |
| C16 | C17 | C18 | S | 0.0° | 0.3° |
| C16 | C17 | C18 | H13 | 179.9° | 179.7° |
| C6 | N1 | C7 | O | 0.9° | 5.0° |
| C6 | N1 | C7 | H5 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 178.3° | 175.0° |
| C15 | S | C18 | C17 | 0.0° | 0.0° |
| C15 | S | C18 | H13 | 179.9° | 180.0° |
| S | C15 | C16 | H11 | 179.9° | 179.7° |
| C17 | C18 | S | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.7° |
| O | C7 | N1 | C8 | 179.3° | 180.0° |
| O | C7 | C8 | C9 | 58.0° | 0.0° |
| O | C7 | C8 | C13 | 121.2° | 179.7° |
| O | C7 | N1 | H5 | 179.1° | 175.1° |
| N1 | C7 | C8 | C9 | 122.7° | 180.0° |
| N1 | C7 | C8 | C13 | 58.1° | 0.3° |
| S | C18 | C17 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 179.2° | 179.8° |
| C7 | C8 | C9 | C10 | 178.9° | 179.7° |
| C7 | C8 | C13 | C12 | 178.9° | 179.7° |
| C8 | C7 | N1 | H5 | 1.7° | 4.9° |
| C7 | C8 | C9 | H6 | 1.1° | 0.2° |
| C7 | C8 | C13 | H9 | 1.1° | 0.2° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.3° | 0.1° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C13 | H9 | 179.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C13 | C12 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C8 | C9 | H6 | 179.7° | 180.0° |
| C8 | C13 | C12 | H8 | 179.9° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | CL | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | CL | 179.6° | 180.0° |
| C10 | C11 | C12 | CL | 179.7° | 180.0° |
| C11 | C10 | C9 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.8° | 179.9° |
| C12 | C11 | C10 | H7 | 179.8° | 180.0° |
| C11 | C12 | C13 | H9 | 179.9° | 180.0° |
| CL | C11 | C10 | H7 | 0.4° | 0.0° |
| CL | C11 | C12 | H8 | 0.4° | 0.1° |
| H3 | C2 | C3 | H4 | 0.1° | 0.0° |
| H7 | C10 | C9 | H6 | 0.1° | 0.0° |
| H8 | C12 | C13 | H9 | 0.1° | 0.1° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H13 | C18 | C17 | H12 | 0.0° | 0.0° |
| H12 | C17 | C16 | H11 | 0.0° | 0.1° |
