A1ARL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | N02 | sing | 1.32Å | 1.36Å | Aromatic |
| N01 | C01 | sing | 1.33Å | 1.36Å | Aromatic |
| N02 | C03 | doub | 1.33Å | 1.32Å | Aromatic |
| C01 | N05 | sing | 1.36Å | 1.37Å | Aromatic |
| C01 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C03 | N03 | sing | 1.38Å | 1.39Å | |
| N05 | N04 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| N03 | C10 | sing | 1.40Å | 1.42Å | |
| N04 | C05 | doub | 1.30Å | 1.30Å | Aromatic |
| CL01 | C11 | sing | 1.74Å | 1.74Å | |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N02 | 124.2° | 122.6° |
| C02 | N01 | C01 | 115.9° | 120.7° |
| N01 | C02 | H1 | 117.9° | 118.7° |
| C02 | N02 | C03 | 119.3° | 121.2° |
| N02 | C02 | H1 | 117.9° | 118.7° |
| N01 | C01 | N05 | 130.4° | 134.6° |
| N01 | C01 | C04 | 124.2° | 118.8° |
| N02 | C03 | C04 | 120.5° | 118.4° |
| N02 | C03 | N03 | 119.0° | 120.8° |
| N05 | C01 | C04 | 105.5° | 106.6° |
| C01 | N05 | C06 | 125.4° | 125.9° |
| C01 | N05 | N04 | 111.7° | 108.2° |
| C01 | C04 | C03 | 116.0° | 118.3° |
| C01 | C04 | C05 | 106.3° | 107.0° |
| C06 | N05 | N04 | 122.9° | 125.9° |
| N05 | C06 | H3 | 109.5° | 109.5° |
| N05 | C06 | H4 | 109.5° | 109.5° |
| N05 | C06 | H5 | 109.5° | 109.5° |
| C04 | C03 | N03 | 120.5° | 120.8° |
| C03 | C04 | C05 | 137.7° | 134.7° |
| C03 | N03 | C10 | 129.0° | 120.0° |
| C03 | N03 | H10 | 115.5° | 120.0° |
| N05 | N04 | C05 | 105.0° | 109.7° |
| C04 | C05 | N04 | 111.5° | 108.5° |
| C04 | C05 | H2 | 124.2° | 125.7° |
| N03 | C10 | C09 | 122.4° | 120.1° |
| N03 | C10 | C11 | 116.8° | 120.1° |
| C10 | N03 | H10 | 115.5° | 120.0° |
| N04 | C05 | H2 | 124.3° | 125.8° |
| CL01 | C11 | C10 | 119.8° | 120.1° |
| CL01 | C11 | C12 | 121.0° | 120.0° |
| C09 | C10 | C11 | 120.9° | 119.9° |
| C10 | C09 | C08 | 119.4° | 119.9° |
| C10 | C09 | H8 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C09 | C08 | C07 | 120.0° | 120.1° |
| C09 | C08 | H7 | 120.0° | 119.9° |
| C08 | C09 | H8 | 120.3° | 120.1° |
| C11 | C12 | C07 | 120.1° | 120.1° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| C08 | C07 | C12 | 120.5° | 120.1° |
| C08 | C07 | H6 | 119.8° | 119.9° |
| C07 | C08 | H7 | 120.0° | 120.0° |
| C12 | C07 | H6 | 119.8° | 120.0° |
| C07 | C12 | H9 | 119.9° | 119.9° |
| H3 | C06 | H4 | 109.5° | 109.4° |
| H3 | C06 | H5 | 109.5° | 109.5° |
| H4 | C06 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N02 | H1 | 180.0° | 179.9° |
| N01 | C02 | N02 | C03 | 0.2° | 0.4° |
| C02 | N01 | C01 | N05 | 180.0° | 180.0° |
| C02 | N01 | C01 | C04 | 0.0° | 0.3° |
| N02 | C02 | N01 | C01 | 0.1° | 0.0° |
| C02 | N02 | C03 | C04 | 0.2° | 0.4° |
| C02 | N02 | C03 | N03 | 179.9° | 179.7° |
| N01 | C01 | N05 | C04 | 180.0° | 179.7° |
| N01 | C01 | N05 | C06 | 0.1° | 0.3° |
| N01 | C01 | C04 | C03 | 0.0° | 0.2° |
| N01 | C01 | N05 | N04 | 180.0° | 179.7° |
| N01 | C01 | C04 | C05 | 180.0° | 179.8° |
| C01 | N01 | C02 | H1 | 180.0° | 180.0° |
| N02 | C03 | C04 | C01 | 0.1° | 0.1° |
| N02 | C03 | C04 | N03 | 179.7° | 180.0° |
| N02 | C03 | C04 | C05 | 179.9° | 179.9° |
| N02 | C03 | N03 | C10 | 172.1° | 6.7° |
| C03 | N02 | C02 | H1 | 179.9° | 179.7° |
| N02 | C03 | N03 | H10 | 7.9° | 173.3° |
| C01 | N05 | C06 | N04 | 179.9° | 179.9° |
| N05 | C01 | C04 | C03 | 180.0° | 180.0° |
| N05 | C01 | C04 | C05 | 0.0° | 0.0° |
| C01 | N05 | N04 | C05 | 0.0° | 0.0° |
| C01 | N05 | C06 | H3 | 179.9° | 90.0° |
| C01 | N05 | C06 | H4 | 59.9° | 150.0° |
| C01 | N05 | C06 | H5 | 60.1° | 30.0° |
| C04 | C01 | N05 | C06 | 180.0° | 179.9° |
| C01 | C04 | C03 | C05 | 180.0° | 180.0° |
| C01 | C04 | C03 | N03 | 179.8° | 180.0° |
| C04 | C01 | N05 | N04 | 0.0° | 0.0° |
| C01 | C04 | C05 | N04 | 0.0° | 0.0° |
| C01 | C04 | C05 | H2 | 179.9° | 180.0° |
| C06 | N05 | N04 | C05 | 179.9° | 179.9° |
| N05 | C06 | H3 | H4 | 120.0° | 120.0° |
| N05 | C06 | H3 | H5 | 120.0° | 120.0° |
| N05 | C06 | H4 | H5 | 120.0° | 120.0° |
| C04 | C03 | N03 | C10 | 8.2° | 173.2° |
| C03 | C04 | C05 | N04 | 180.0° | 180.0° |
| C03 | C04 | C05 | H2 | 0.0° | 0.0° |
| C04 | C03 | N03 | H10 | 171.8° | 6.8° |
| N03 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | N03 | C10 | H10 | 180.0° | 180.0° |
| C03 | N03 | C10 | C09 | 98.9° | 22.4° |
| C03 | N03 | C10 | C11 | 81.5° | 157.4° |
| N05 | N04 | C05 | C04 | 0.0° | 0.0° |
| N05 | N04 | C05 | H2 | 179.9° | 180.0° |
| N04 | N05 | C06 | H3 | 0.0° | 89.9° |
| N04 | N05 | C06 | H4 | 120.0° | 30.0° |
| N04 | N05 | C06 | H5 | 120.0° | 150.0° |
| C04 | C05 | N04 | H2 | 180.0° | 180.0° |
| N03 | C10 | C11 | CL01 | 0.3° | 0.3° |
| N03 | C10 | C09 | C11 | 179.6° | 179.7° |
| N03 | C10 | C09 | C08 | 179.7° | 179.7° |
| N03 | C10 | C11 | C12 | 179.8° | 179.8° |
| N03 | C10 | C09 | H8 | 0.3° | 0.3° |
| CL01 | C11 | C10 | C09 | 179.9° | 180.0° |
| CL01 | C11 | C10 | C12 | 179.8° | 179.9° |
| CL01 | C11 | C12 | C07 | 180.0° | 180.0° |
| CL01 | C11 | C12 | H9 | 0.0° | 0.0° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.1° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C09 | C10 | N03 | H10 | 81.1° | 157.6° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C12 | C07 | 0.1° | 0.1° |
| C11 | C10 | C09 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C11 | C10 | N03 | H10 | 98.5° | 22.7° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 0.2° | 0.1° |
| C09 | C08 | C07 | H6 | 179.8° | 180.0° |
| C11 | C12 | C07 | C08 | 0.1° | 0.0° |
| C11 | C12 | C07 | H9 | 180.0° | 180.0° |
| C11 | C12 | C07 | H6 | 179.9° | 179.9° |
| C08 | C07 | C12 | H6 | 180.0° | 179.9° |
| C07 | C08 | C09 | H8 | 179.9° | 180.0° |
| C08 | C07 | C12 | H9 | 179.9° | 180.0° |
| C12 | C07 | C08 | H7 | 179.8° | 180.0° |
| H3 | C06 | H4 | H5 | 120.0° | 120.0° |
| H6 | C07 | C08 | H7 | 0.2° | 0.1° |
| H6 | C07 | C12 | H9 | 0.1° | 0.1° |
| H7 | C08 | C09 | H8 | 0.1° | 0.0° |
