A1CPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C09 | sing | 1.34Å | 1.32Å | Aromatic |
| N10 | C06 | doub | 1.30Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C09 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C11 | sing | 1.47Å | 1.52Å | |
| C13 | C22 | sing | 1.41Å | 1.37Å | Aromatic |
| C11 | N23 | sing | 1.38Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | N07 | sing | 1.35Å | 1.32Å | Aromatic |
| F18 | C17 | sing | 1.40Å | 1.36Å | |
| C22 | N23 | sing | 1.37Å | 1.36Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C08 | N07 | sing | 1.37Å | 1.32Å | Aromatic |
| C17 | F20 | sing | 1.40Å | 1.36Å | |
| C17 | F19 | sing | 1.40Å | 1.36Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N10 | C06 | 108.5° | 109.3° |
| N10 | C09 | C08 | 106.7° | 108.0° |
| N10 | C09 | H8 | 126.6° | 126.0° |
| N10 | C06 | C05 | 125.2° | 125.7° |
| N10 | C06 | N07 | 109.4° | 108.7° |
| N03 | C04 | C05 | 111.9° | 109.4° |
| C04 | N03 | C02 | 117.4° | 119.9° |
| N03 | C04 | H3 | 108.9° | 109.5° |
| N03 | C04 | H4 | 108.8° | 109.5° |
| C04 | N03 | H11 | 121.3° | 120.0° |
| C04 | C05 | C06 | 113.1° | 109.4° |
| C05 | C04 | H3 | 108.9° | 109.4° |
| C05 | C04 | H4 | 108.9° | 109.5° |
| C04 | C05 | H5 | 108.6° | 109.5° |
| C04 | C05 | H6 | 108.6° | 109.4° |
| C13 | C12 | C11 | 106.9° | 107.7° |
| C12 | C13 | C14 | 134.8° | 133.4° |
| C12 | C13 | C22 | 105.5° | 106.9° |
| C13 | C12 | H9 | 126.5° | 126.1° |
| C12 | C11 | C02 | 126.7° | 125.4° |
| C12 | C11 | N23 | 108.4° | 109.2° |
| C11 | C12 | H9 | 126.6° | 126.2° |
| N03 | C02 | O01 | 119.7° | 120.0° |
| N03 | C02 | C11 | 121.4° | 119.9° |
| C02 | N03 | H11 | 121.3° | 120.1° |
| C09 | C08 | N07 | 107.2° | 106.8° |
| C09 | C08 | H7 | 126.4° | 126.5° |
| C08 | C09 | H8 | 126.7° | 126.0° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C14 | C13 | C22 | 119.7° | 119.6° |
| C13 | C14 | H10 | 120.0° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.6° |
| C14 | C15 | H1 | 120.1° | 119.7° |
| C15 | C14 | H10 | 120.0° | 120.1° |
| O01 | C02 | C11 | 118.8° | 120.0° |
| C02 | C11 | N23 | 125.0° | 125.4° |
| C13 | C22 | N23 | 109.2° | 107.4° |
| C13 | C22 | C21 | 120.5° | 119.4° |
| C11 | N23 | C22 | 110.0° | 108.8° |
| C11 | N23 | H14 | 125.0° | 125.6° |
| C15 | C16 | C21 | 120.7° | 120.7° |
| C15 | C16 | C17 | 120.7° | 119.6° |
| C16 | C15 | H1 | 120.2° | 119.7° |
| C05 | C06 | N07 | 125.4° | 125.6° |
| C06 | C05 | H5 | 108.6° | 109.5° |
| C06 | C05 | H6 | 108.5° | 109.5° |
| C06 | N07 | C08 | 108.2° | 107.2° |
| C06 | N07 | H12 | 125.9° | 126.4° |
| F18 | C17 | C16 | 109.8° | 109.5° |
| F18 | C17 | F20 | 109.5° | 109.5° |
| F18 | C17 | F19 | 110.3° | 109.4° |
| N23 | C22 | C21 | 130.2° | 133.2° |
| C22 | N23 | H14 | 125.0° | 125.6° |
| C22 | C21 | C16 | 119.4° | 119.8° |
| C22 | C21 | H2 | 120.3° | 120.1° |
| C21 | C16 | C17 | 118.6° | 119.7° |
| C16 | C21 | H2 | 120.3° | 120.1° |
| C16 | C17 | F20 | 110.1° | 109.5° |
| C16 | C17 | F19 | 108.1° | 109.4° |
| N07 | C08 | H7 | 126.4° | 126.6° |
| C08 | N07 | H12 | 125.9° | 126.4° |
| F20 | C17 | F19 | 109.1° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C09 | N10 | C06 | C05 | 179.8° | 179.9° |
| C09 | N10 | C06 | N07 | 0.1° | 0.3° |
| N10 | C09 | C08 | N07 | 0.2° | 0.1° |
| N10 | C09 | C08 | H7 | 179.8° | 179.8° |
| N10 | C06 | C05 | C04 | 60.1° | 55.3° |
| C06 | N10 | C09 | C08 | 0.2° | 0.2° |
| N10 | C06 | C05 | N07 | 179.7° | 179.6° |
| N10 | C06 | N07 | C08 | 0.1° | 0.2° |
| N10 | C06 | C05 | H5 | 179.4° | 175.3° |
| N10 | C06 | C05 | H6 | 60.5° | 64.6° |
| C06 | N10 | C09 | H8 | 179.8° | 179.8° |
| N10 | C06 | N07 | H12 | 180.0° | 179.8° |
| N03 | C04 | C05 | H3 | 120.4° | 120.0° |
| N03 | C04 | C05 | H4 | 120.4° | 120.0° |
| C04 | N03 | C02 | H11 | 180.0° | 179.9° |
| C04 | N03 | C02 | O01 | 0.3° | 0.1° |
| C04 | N03 | C02 | C11 | 179.2° | 180.0° |
| N03 | C04 | C05 | C06 | 39.3° | 180.0° |
| N03 | C04 | H3 | H4 | 118.9° | 120.0° |
| N03 | C04 | C05 | H5 | 81.3° | 60.0° |
| N03 | C04 | C05 | H6 | 159.8° | 60.0° |
| C05 | C04 | N03 | C02 | 128.3° | 179.9° |
| C04 | C05 | C06 | H5 | 120.6° | 120.0° |
| C04 | C05 | C06 | H6 | 120.6° | 120.0° |
| C04 | C05 | C06 | N07 | 120.3° | 125.0° |
| C05 | C04 | H3 | H4 | 118.9° | 120.0° |
| C04 | C05 | H5 | H6 | 118.3° | 120.0° |
| C05 | C04 | N03 | H11 | 51.8° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C22 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.6° |
| C13 | C12 | C11 | C02 | 179.2° | 180.0° |
| C13 | C12 | C11 | N23 | 0.5° | 0.0° |
| C12 | C13 | C22 | N23 | 0.2° | 0.0° |
| C12 | C13 | C22 | C21 | 179.8° | 180.0° |
| C12 | C13 | C14 | H10 | 0.2° | 0.3° |
| C12 | C11 | C02 | N03 | 19.1° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 179.7° |
| C12 | C11 | C02 | O01 | 160.3° | 0.0° |
| C12 | C11 | C02 | N23 | 178.5° | 180.0° |
| C11 | C12 | C13 | C22 | 0.4° | 0.0° |
| C12 | C11 | N23 | C22 | 0.4° | 0.0° |
| C12 | C11 | N23 | H14 | 179.6° | 180.0° |
| N03 | C02 | O01 | C11 | 179.5° | 179.9° |
| N03 | C02 | C11 | N23 | 162.4° | 0.0° |
| C02 | N03 | C04 | H3 | 7.9° | 60.0° |
| C02 | N03 | C04 | H4 | 111.4° | 60.1° |
| C09 | C08 | N07 | C06 | 0.2° | 0.1° |
| C09 | C08 | N07 | H7 | 180.0° | 179.9° |
| C09 | C08 | N07 | H12 | 179.8° | 179.9° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C22 | N23 | 180.0° | 179.7° |
| C14 | C13 | C22 | C21 | 0.0° | 0.2° |
| C13 | C14 | C15 | H1 | 179.8° | 179.8° |
| C14 | C13 | C12 | H9 | 0.2° | 0.3° |
| C15 | C14 | C13 | C22 | 0.1° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | C21 | 0.5° | 0.2° |
| C14 | C15 | C16 | C17 | 179.9° | 179.8° |
| O01 | C02 | C11 | N23 | 18.1° | 180.0° |
| O01 | C02 | N03 | H11 | 179.7° | 180.0° |
| C02 | C11 | N23 | C22 | 179.1° | 180.0° |
| C02 | C11 | C12 | H9 | 0.8° | 0.0° |
| C11 | C02 | N03 | H11 | 0.8° | 0.1° |
| C02 | C11 | N23 | H14 | 0.9° | 0.0° |
| C13 | C22 | N23 | C11 | 0.1° | 0.0° |
| C13 | C22 | N23 | C21 | 180.0° | 179.9° |
| C13 | C22 | C21 | C16 | 0.3° | 0.4° |
| C13 | C22 | C21 | H2 | 179.7° | 180.0° |
| C22 | C13 | C12 | H9 | 179.5° | 180.0° |
| C22 | C13 | C14 | H10 | 179.9° | 180.0° |
| C13 | C22 | N23 | H14 | 179.9° | 180.0° |
| C11 | N23 | C22 | H14 | 180.0° | 180.0° |
| C11 | N23 | C22 | C21 | 179.9° | 180.0° |
| N23 | C11 | C12 | H9 | 179.5° | 180.0° |
| C15 | C16 | C17 | F18 | 44.4° | 120.0° |
| C15 | C16 | C21 | C22 | 0.6° | 0.4° |
| C15 | C16 | C21 | C17 | 179.6° | 180.0° |
| C15 | C16 | C17 | F20 | 165.0° | 0.0° |
| C15 | C16 | C17 | F19 | 75.9° | 120.0° |
| C15 | C16 | C21 | H2 | 179.4° | 180.0° |
| C16 | C15 | C14 | H10 | 179.8° | 180.0° |
| C05 | C06 | N07 | C08 | 179.7° | 179.9° |
| C06 | C05 | C04 | H3 | 159.6° | 60.0° |
| C06 | C05 | C04 | H4 | 81.1° | 60.0° |
| C06 | C05 | H5 | H6 | 118.3° | 120.1° |
| C05 | C06 | N07 | H12 | 0.3° | 0.1° |
| C06 | N07 | C08 | H12 | 180.0° | 180.0° |
| N07 | C06 | C05 | H5 | 0.3° | 5.1° |
| N07 | C06 | C05 | H6 | 119.2° | 115.0° |
| C06 | N07 | C08 | H7 | 179.8° | 180.0° |
| F18 | C17 | C16 | C21 | 135.2° | 59.9° |
| F18 | C17 | C16 | F20 | 120.7° | 120.1° |
| F18 | C17 | C16 | F19 | 120.3° | 119.9° |
| F18 | C17 | F20 | F19 | 120.8° | 120.0° |
| N23 | C22 | C21 | C16 | 179.6° | 179.5° |
| N23 | C22 | C21 | H2 | 0.4° | 0.1° |
| C22 | C21 | C16 | H2 | 180.0° | 179.6° |
| C22 | C21 | C16 | C17 | 179.8° | 179.5° |
| C21 | C22 | N23 | H14 | 0.1° | 0.1° |
| C21 | C16 | C17 | F20 | 14.5° | 180.0° |
| C21 | C16 | C17 | F19 | 104.5° | 60.0° |
| C21 | C16 | C15 | H1 | 179.5° | 180.0° |
| C16 | C17 | F20 | F19 | 118.4° | 120.0° |
| C17 | C16 | C15 | H1 | 0.1° | 0.0° |
| C17 | C16 | C21 | H2 | 0.2° | 0.1° |
| N07 | C08 | C09 | H8 | 179.8° | 180.0° |
| H1 | C15 | C14 | H10 | 0.2° | 0.2° |
| H3 | C04 | C05 | H5 | 39.1° | 60.0° |
| H3 | C04 | C05 | H6 | 79.8° | 180.0° |
| H3 | C04 | N03 | H11 | 172.1° | 119.9° |
| H4 | C04 | C05 | H5 | 158.4° | 180.0° |
| H4 | C04 | C05 | H6 | 39.4° | 60.0° |
| H4 | C04 | N03 | H11 | 68.6° | 120.0° |
| H7 | C08 | C09 | H8 | 0.2° | 0.1° |
| H7 | C08 | N07 | H12 | 0.2° | 0.0° |
