A1CTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N02 | sing | 1.46Å | 1.45Å | |
| C08 | C09 | sing | 1.51Å | 1.48Å | |
| N02 | C07 | sing | 1.36Å | 1.35Å | Aromatic |
| N02 | C01 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | N01 | doub | 1.30Å | 1.27Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | doub | 1.40Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| N01 | C06 | sing | 1.36Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | N03 | sing | 1.35Å | 1.34Å | |
| C09 | O01 | doub | 1.21Å | 1.17Å | |
| N03 | C13 | sing | 1.40Å | 1.38Å | |
| C04 | C05 | doub | 1.37Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | F01 | sing | 1.35Å | 1.32Å | |
| C12 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N03 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C08 | C09 | 113.1° | 109.5° |
| C08 | N02 | C07 | 122.7° | 126.4° |
| C08 | N02 | C01 | 129.8° | 126.3° |
| N02 | C08 | H8 | 108.5° | 109.5° |
| N02 | C08 | H9 | 108.6° | 109.5° |
| C08 | C09 | N03 | 118.0° | 120.0° |
| C08 | C09 | O01 | 121.6° | 120.0° |
| C09 | C08 | H8 | 108.6° | 109.4° |
| C09 | C08 | H9 | 108.6° | 109.4° |
| C07 | N02 | C01 | 107.4° | 107.3° |
| N02 | C07 | N01 | 112.3° | 110.1° |
| N02 | C07 | H7 | 123.9° | 124.9° |
| N02 | C01 | C02 | 133.5° | 134.1° |
| N02 | C01 | C06 | 104.2° | 106.0° |
| C07 | N01 | C06 | 104.8° | 109.6° |
| N01 | C07 | H7 | 123.8° | 125.0° |
| C01 | C02 | C03 | 117.1° | 119.6° |
| C02 | C01 | C06 | 122.3° | 119.9° |
| C01 | C02 | H3 | 121.5° | 120.2° |
| C02 | C03 | C04 | 121.9° | 120.5° |
| C03 | C02 | H3 | 121.5° | 120.2° |
| C02 | C03 | H4 | 119.0° | 119.8° |
| C01 | C06 | N01 | 111.2° | 107.0° |
| C01 | C06 | C05 | 119.7° | 119.5° |
| C03 | C04 | C05 | 119.1° | 120.7° |
| C04 | C03 | H4 | 119.0° | 119.8° |
| C03 | C04 | H5 | 120.5° | 119.6° |
| N01 | C06 | C05 | 129.1° | 133.6° |
| C06 | C05 | C04 | 119.9° | 119.9° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| N03 | C09 | O01 | 120.4° | 120.0° |
| C09 | N03 | C13 | 123.3° | 120.0° |
| C09 | N03 | H12 | 118.3° | 120.0° |
| N03 | C13 | C14 | 117.5° | 120.1° |
| N03 | C13 | C12 | 121.0° | 120.0° |
| C13 | N03 | H12 | 118.3° | 120.0° |
| C05 | C04 | H5 | 120.5° | 119.7° |
| C04 | C05 | H6 | 120.0° | 120.1° |
| C13 | C14 | C15 | 119.2° | 120.0° |
| C14 | C13 | C12 | 121.6° | 119.8° |
| C13 | C14 | H11 | 120.4° | 120.0° |
| C14 | C15 | C10 | 119.2° | 120.1° |
| C14 | C15 | H2 | 120.4° | 119.9° |
| C15 | C14 | H11 | 120.4° | 120.0° |
| C13 | C12 | F01 | 123.2° | 120.0° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C15 | C10 | C11 | 120.7° | 120.1° |
| C15 | C10 | H1 | 119.6° | 119.9° |
| C10 | C15 | H2 | 120.4° | 119.9° |
| F01 | C12 | C11 | 116.5° | 120.1° |
| C12 | C11 | C10 | 119.0° | 120.1° |
| C12 | C11 | H10 | 120.5° | 119.9° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C11 | H10 | 120.5° | 120.0° |
| H8 | C08 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C08 | C09 | H8 | 120.5° | 120.0° |
| N02 | C08 | C09 | H9 | 120.6° | 120.1° |
| C08 | N02 | C07 | C01 | 176.6° | 179.6° |
| C08 | N02 | C07 | N01 | 177.6° | 180.0° |
| C08 | N02 | C01 | C02 | 1.9° | 0.3° |
| C08 | N02 | C01 | C06 | 177.1° | 180.0° |
| N02 | C08 | C09 | N03 | 159.4° | 180.0° |
| N02 | C08 | C09 | O01 | 19.2° | 0.0° |
| C08 | N02 | C07 | H7 | 2.4° | 0.2° |
| N02 | C08 | H8 | H9 | 118.4° | 120.0° |
| C09 | C08 | N02 | C07 | 133.5° | 95.0° |
| C09 | C08 | N02 | C01 | 50.7° | 84.5° |
| C08 | C09 | N03 | O01 | 178.6° | 180.0° |
| C08 | C09 | N03 | C13 | 179.0° | 174.5° |
| C09 | C08 | H8 | H9 | 118.4° | 119.9° |
| C08 | C09 | N03 | H12 | 1.0° | 5.5° |
| N02 | C07 | N01 | H7 | 180.0° | 179.8° |
| C07 | N02 | C01 | C02 | 178.2° | 179.9° |
| C07 | N02 | C01 | C06 | 0.8° | 0.4° |
| N02 | C07 | N01 | C06 | 0.7° | 0.2° |
| C07 | N02 | C08 | H8 | 13.0° | 145.0° |
| C07 | N02 | C08 | H9 | 105.9° | 25.0° |
| C01 | N02 | C07 | N01 | 1.0° | 0.4° |
| N02 | C01 | C02 | C06 | 178.8° | 179.6° |
| N02 | C01 | C02 | C03 | 179.9° | 179.7° |
| N02 | C01 | C06 | N01 | 0.4° | 0.3° |
| N02 | C01 | C06 | C05 | 179.8° | 179.8° |
| N02 | C01 | C02 | H3 | 0.1° | 0.4° |
| C01 | N02 | C07 | H7 | 179.0° | 179.8° |
| C01 | N02 | C08 | H8 | 171.3° | 35.5° |
| C01 | N02 | C08 | H9 | 69.8° | 155.5° |
| C07 | N01 | C06 | C01 | 0.1° | 0.0° |
| C07 | N01 | C06 | C05 | 179.1° | 179.9° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.5° | 0.1° |
| C02 | C01 | C06 | N01 | 178.7° | 180.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.1° |
| C01 | C02 | C03 | H4 | 178.5° | 179.9° |
| C03 | C02 | C01 | C06 | 1.3° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.1° | 0.1° |
| C02 | C03 | C04 | H5 | 178.9° | 180.0° |
| C01 | C06 | N01 | C05 | 179.2° | 179.9° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | C01 | C02 | H3 | 178.7° | 180.0° |
| C01 | C06 | C05 | H6 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C04 | C03 | C02 | H3 | 178.5° | 179.9° |
| C03 | C04 | C05 | H6 | 179.6° | 180.0° |
| N01 | C06 | C05 | C04 | 179.0° | 180.0° |
| N01 | C06 | C05 | H6 | 1.0° | 0.0° |
| C06 | N01 | C07 | H7 | 179.3° | 180.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | H5 | 179.6° | 179.9° |
| C09 | N03 | C13 | H12 | 180.0° | 180.0° |
| C09 | N03 | C13 | C14 | 41.6° | 24.8° |
| C09 | N03 | C13 | C12 | 138.8° | 155.2° |
| N03 | C09 | C08 | H8 | 38.8° | 59.9° |
| N03 | C09 | C08 | H9 | 80.1° | 60.0° |
| O01 | C09 | N03 | C13 | 2.4° | 5.6° |
| O01 | C09 | C08 | H8 | 139.8° | 120.0° |
| O01 | C09 | C08 | H9 | 101.3° | 120.1° |
| O01 | C09 | N03 | H12 | 177.7° | 174.5° |
| N03 | C13 | C14 | C12 | 179.6° | 180.0° |
| N03 | C13 | C14 | C15 | 179.5° | 179.2° |
| N03 | C13 | C12 | F01 | 0.3° | 0.1° |
| N03 | C13 | C12 | C11 | 178.6° | 179.5° |
| N03 | C13 | C14 | H11 | 0.5° | 0.0° |
| C05 | C04 | C03 | H4 | 178.9° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.2° |
| C13 | C14 | C15 | C10 | 0.8° | 0.5° |
| C14 | C13 | C12 | F01 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.5° |
| C13 | C14 | C15 | H2 | 179.2° | 179.5° |
| C14 | C13 | N03 | H12 | 138.4° | 155.2° |
| C15 | C14 | C13 | C12 | 0.1° | 0.8° |
| C14 | C15 | C10 | H2 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.9° | 0.0° |
| C14 | C15 | C10 | H1 | 179.1° | 179.7° |
| C13 | C12 | F01 | C11 | 178.4° | 179.4° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C12 | C13 | N03 | H12 | 41.2° | 24.8° |
| C15 | C10 | C11 | C12 | 0.1° | 0.3° |
| C15 | C10 | C11 | H1 | 180.0° | 179.7° |
| C15 | C10 | C11 | H10 | 179.9° | 179.7° |
| C10 | C15 | C14 | H11 | 179.2° | 179.7° |
| F01 | C12 | C11 | C10 | 179.3° | 179.4° |
| F01 | C12 | C11 | H10 | 0.7° | 0.6° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C10 | C15 | H2 | 179.1° | 180.0° |
| H1 | C10 | C15 | H2 | 0.9° | 0.3° |
| H1 | C10 | C11 | H10 | 0.1° | 0.0° |
| H2 | C15 | C14 | H11 | 0.8° | 0.3° |
| H3 | C02 | C03 | H4 | 1.5° | 0.0° |
| H4 | C03 | C04 | H5 | 1.1° | 0.1° |
| H5 | C04 | C05 | H6 | 0.4° | 0.1° |
