A1CPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | S09 | sing | 1.81Å | 1.82Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| N20 | C05 | doub | 1.31Å | 1.32Å | Aromatic |
| N20 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| C05 | O04 | sing | 1.34Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.32Å | Aromatic |
| S09 | C10 | sing | 1.76Å | 1.82Å | |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C12 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | N03 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| O04 | N03 | sing | 1.21Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | 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 | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | S09 | 109.8° | 109.5° |
| C08 | C07 | C06 | 112.8° | 109.5° |
| C08 | C07 | H8 | 108.6° | 109.5° |
| C08 | C07 | H9 | 108.6° | 109.4° |
| C07 | C08 | H10 | 109.4° | 109.5° |
| C07 | C08 | H11 | 109.4° | 109.5° |
| C08 | S09 | C10 | 109.2° | 100.0° |
| S09 | C08 | H10 | 109.4° | 109.5° |
| S09 | C08 | H11 | 109.4° | 109.4° |
| C07 | C06 | C05 | 112.2° | 109.5° |
| C07 | C06 | H6 | 108.8° | 109.5° |
| C07 | C06 | H7 | 108.8° | 109.5° |
| C06 | C07 | H8 | 108.7° | 109.5° |
| C06 | C07 | H9 | 108.6° | 109.5° |
| C06 | C05 | N20 | 126.0° | 126.6° |
| C06 | C05 | O04 | 126.1° | 126.6° |
| C05 | C06 | H6 | 108.8° | 109.5° |
| C05 | C06 | H7 | 108.8° | 109.5° |
| C05 | N20 | C02 | 108.8° | 105.6° |
| N20 | C05 | O04 | 107.9° | 106.9° |
| N20 | C02 | C01 | 125.4° | 126.3° |
| N20 | C02 | N03 | 109.0° | 107.4° |
| C05 | O04 | N03 | 107.1° | 109.8° |
| C12 | N11 | C10 | 108.8° | 107.2° |
| N11 | C12 | C13 | 133.6° | 133.9° |
| N11 | C12 | C18 | 106.6° | 106.1° |
| C12 | N11 | H13 | 125.6° | 126.4° |
| N11 | C10 | S09 | 125.2° | 125.1° |
| N11 | C10 | N19 | 109.0° | 109.9° |
| C10 | N11 | H13 | 125.6° | 126.4° |
| S09 | C10 | N19 | 125.9° | 125.0° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C13 | C12 | C18 | 119.7° | 120.0° |
| C12 | C13 | H1 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.8° | 120.4° |
| C14 | C13 | H1 | 119.9° | 120.1° |
| C13 | C14 | H12 | 120.1° | 119.8° |
| C01 | C02 | N03 | 125.6° | 126.2° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C12 | C18 | N19 | 107.1° | 107.2° |
| C12 | C18 | C17 | 120.2° | 119.5° |
| C10 | N19 | C18 | 108.5° | 109.6° |
| C02 | N03 | O04 | 107.2° | 110.3° |
| C14 | C15 | C17 | 120.2° | 120.4° |
| C14 | C15 | CL16 | 120.0° | 119.8° |
| C15 | C14 | H12 | 120.1° | 119.8° |
| N19 | C18 | C17 | 132.7° | 133.3° |
| C18 | C17 | C15 | 119.9° | 119.8° |
| C18 | C17 | H2 | 120.0° | 120.1° |
| C17 | C15 | CL16 | 119.8° | 119.8° |
| C15 | C17 | H2 | 120.1° | 120.1° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.4° | 109.4° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | S09 | H10 | 120.0° | 120.0° |
| C07 | C08 | S09 | H11 | 120.0° | 120.0° |
| C08 | C07 | C06 | H8 | 120.5° | 120.0° |
| C08 | C07 | C06 | H9 | 120.5° | 119.9° |
| C08 | C07 | C06 | C05 | 156.0° | 180.0° |
| C07 | C08 | S09 | C10 | 154.0° | 180.0° |
| C08 | C07 | C06 | H6 | 83.5° | 60.0° |
| C08 | C07 | C06 | H7 | 35.6° | 60.0° |
| C08 | C07 | H8 | H9 | 118.5° | 119.9° |
| C07 | C08 | H10 | H11 | 119.8° | 120.0° |
| S09 | C08 | C07 | C06 | 106.6° | 180.0° |
| C08 | S09 | C10 | N11 | 35.6° | 179.7° |
| C08 | S09 | C10 | N19 | 144.4° | 0.0° |
| S09 | C08 | C07 | H8 | 13.9° | 59.9° |
| S09 | C08 | C07 | H9 | 132.9° | 60.0° |
| S09 | C08 | H10 | H11 | 119.9° | 120.0° |
| C07 | C06 | C05 | H6 | 120.4° | 120.1° |
| C07 | C06 | C05 | H7 | 120.4° | 120.0° |
| C07 | C06 | C05 | N20 | 58.9° | 90.0° |
| C07 | C06 | C05 | O04 | 120.4° | 90.0° |
| C07 | C06 | H6 | H7 | 118.7° | 120.0° |
| C06 | C07 | H8 | H9 | 118.5° | 120.0° |
| C06 | C07 | C08 | H10 | 13.4° | 59.9° |
| C06 | C07 | C08 | H11 | 133.3° | 60.0° |
| C06 | C05 | N20 | O04 | 179.4° | 180.0° |
| C06 | C05 | N20 | C02 | 179.8° | 179.9° |
| C06 | C05 | O04 | N03 | 179.8° | 179.9° |
| C05 | C06 | H6 | H7 | 118.8° | 120.0° |
| C05 | C06 | C07 | H8 | 35.5° | 60.0° |
| C05 | C06 | C07 | H9 | 83.5° | 60.0° |
| C05 | N20 | C02 | C01 | 179.8° | 180.0° |
| C05 | N20 | C02 | N03 | 0.2° | 0.2° |
| N20 | C05 | O04 | N03 | 0.3° | 0.0° |
| N20 | C05 | C06 | H6 | 61.5° | 149.9° |
| N20 | C05 | C06 | H7 | 179.3° | 30.0° |
| C02 | N20 | C05 | O04 | 0.4° | 0.1° |
| N20 | C02 | C01 | N03 | 179.9° | 179.7° |
| N20 | C02 | N03 | O04 | 0.0° | 0.3° |
| N20 | C02 | C01 | H3 | 0.0° | 90.2° |
| N20 | C02 | C01 | H4 | 120.0° | 29.7° |
| N20 | C02 | C01 | H5 | 120.0° | 149.8° |
| C05 | O04 | N03 | C02 | 0.2° | 0.2° |
| O04 | C05 | C06 | H6 | 119.2° | 30.0° |
| O04 | C05 | C06 | H7 | 0.0° | 150.0° |
| C12 | N11 | C10 | H13 | 180.0° | 180.0° |
| C12 | N11 | C10 | S09 | 180.0° | 179.8° |
| N11 | C12 | C13 | C18 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | N11 | C10 | N19 | 0.0° | 0.0° |
| N11 | C12 | C18 | N19 | 0.0° | 0.0° |
| N11 | C12 | C18 | C17 | 180.0° | 180.0° |
| N11 | C12 | C13 | H1 | 0.0° | 0.1° |
| N11 | C10 | S09 | N19 | 180.0° | 179.8° |
| C10 | N11 | C12 | C13 | 180.0° | 179.9° |
| C10 | N11 | C12 | C18 | 0.0° | 0.0° |
| N11 | C10 | N19 | C18 | 0.0° | 0.1° |
| S09 | C10 | N19 | C18 | 180.0° | 179.7° |
| C10 | S09 | C08 | H10 | 33.9° | 60.0° |
| C10 | S09 | C08 | H11 | 86.0° | 60.0° |
| S09 | C10 | N11 | H13 | 0.0° | 0.2° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C18 | N19 | 180.0° | 180.0° |
| C13 | C12 | C18 | C17 | 0.0° | 0.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C12 | N11 | H13 | 0.0° | 0.0° |
| C14 | C13 | C12 | C18 | 0.0° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.0° | 0.1° |
| C13 | C14 | C15 | CL16 | 180.0° | 180.0° |
| C01 | C02 | N03 | O04 | 179.9° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C12 | C18 | N19 | C10 | 0.0° | 0.0° |
| C12 | C18 | N19 | C17 | 180.0° | 180.0° |
| C12 | C18 | C17 | C15 | 0.0° | 0.0° |
| C18 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | C18 | C17 | H2 | 180.0° | 180.0° |
| C18 | C12 | N11 | H13 | 180.0° | 180.0° |
| C10 | N19 | C18 | C17 | 180.0° | 180.0° |
| N19 | C10 | N11 | H13 | 180.0° | 180.0° |
| N03 | C02 | C01 | H3 | 179.9° | 90.1° |
| N03 | C02 | C01 | H4 | 60.1° | 150.0° |
| N03 | C02 | C01 | H5 | 59.9° | 29.9° |
| C14 | C15 | C17 | C18 | 0.0° | 0.0° |
| C14 | C15 | C17 | CL16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C14 | C15 | C17 | H2 | 180.0° | 179.9° |
| N19 | C18 | C17 | C15 | 180.0° | 180.0° |
| N19 | C18 | C17 | H2 | 0.0° | 0.0° |
| C18 | C17 | C15 | H2 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 180.0° | 180.0° |
| C17 | C15 | C14 | H12 | 180.0° | 180.0° |
| CL16 | C15 | C17 | H2 | 0.0° | 0.0° |
| CL16 | C15 | C14 | H12 | 0.0° | 0.0° |
| H1 | C13 | C14 | H12 | 0.0° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | C07 | H8 | 156.0° | NaN° |
| H6 | C06 | C07 | H9 | 36.9° | 60.0° |
| H7 | C06 | C07 | H8 | 84.9° | 60.0° |
| H7 | C06 | C07 | H9 | 156.1° | 180.0° |
| H8 | C07 | C08 | H10 | 133.9° | 180.0° |
| H8 | C07 | C08 | H11 | 106.2° | 60.0° |
| H9 | C07 | C08 | H10 | 107.0° | 60.1° |
| H9 | C07 | C08 | H11 | 12.9° | 179.9° |
