A1BKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.37Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.49Å | 1.58Å | |
| C12 | C17 | doub | 1.34Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.44Å | 1.51Å | |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| O18 | C19 | sing | 1.41Å | 1.42Å | |
| N10 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| N10 | C09 | sing | 1.32Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.46Å | |
| C05 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | N07 | doub | 1.31Å | 1.40Å | Aromatic |
| C19 | C09 | sing | 1.52Å | 1.46Å | |
| C09 | N08 | doub | 1.32Å | 1.38Å | Aromatic |
| N07 | N08 | sing | 1.28Å | 1.39Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.3° | 118.9° |
| C14 | C13 | C12 | 122.5° | 121.3° |
| C14 | C13 | H5 | 118.8° | 119.4° |
| C13 | C14 | H6 | 120.4° | 120.5° |
| C14 | C15 | C16 | 119.9° | 119.4° |
| C15 | C14 | H6 | 120.4° | 120.6° |
| C14 | C15 | H7 | 120.1° | 120.3° |
| C13 | C12 | C11 | 116.7° | 113.0° |
| C13 | C12 | C17 | 117.0° | 120.3° |
| C12 | C13 | H5 | 118.7° | 119.3° |
| C15 | C16 | C17 | 120.0° | 121.8° |
| C16 | C15 | H7 | 120.1° | 120.3° |
| C15 | C16 | H8 | 120.0° | 119.2° |
| C16 | C17 | C12 | 121.4° | 118.1° |
| C16 | C17 | O18 | 118.4° | 108.7° |
| C17 | C16 | H8 | 120.0° | 119.1° |
| C11 | C12 | C17 | 126.3° | 126.7° |
| C12 | C11 | N10 | 126.1° | 119.5° |
| C12 | C11 | H3 | 105.1° | 107.4° |
| C12 | C11 | H4 | 105.2° | 107.3° |
| C12 | C17 | O18 | 120.2° | 133.0° |
| C04 | C03 | C02 | 119.1° | 120.1° |
| C03 | C04 | C05 | 120.6° | 119.9° |
| C04 | C03 | H1 | 120.4° | 120.0° |
| C03 | C04 | H2 | 119.7° | 120.0° |
| C03 | C02 | O01 | 119.2° | 119.9° |
| C03 | C02 | C21 | 121.2° | 120.2° |
| C02 | C03 | H1 | 120.4° | 119.9° |
| C11 | N10 | C06 | 127.9° | 121.4° |
| C11 | N10 | C09 | 123.7° | 132.7° |
| N10 | C11 | H3 | 105.2° | 107.5° |
| N10 | C11 | H4 | 105.2° | 107.4° |
| O01 | C02 | C21 | 119.6° | 119.9° |
| C02 | O01 | H13 | 109.5° | 114.0° |
| C17 | O18 | C19 | 114.3° | 122.9° |
| C04 | C05 | C06 | 122.4° | 120.1° |
| C04 | C05 | C20 | 118.9° | 119.8° |
| C05 | C04 | H2 | 119.7° | 120.0° |
| C02 | C21 | C20 | 119.4° | 120.1° |
| C02 | C21 | H12 | 120.3° | 120.0° |
| O18 | C19 | C09 | 114.7° | 110.4° |
| O18 | C19 | H9 | 108.1° | 109.8° |
| O18 | C19 | H10 | 108.1° | 108.8° |
| C06 | N10 | C09 | 108.4° | 105.9° |
| N10 | C06 | C05 | 129.9° | 126.6° |
| N10 | C06 | N07 | 105.8° | 106.8° |
| N10 | C09 | C19 | 123.9° | 132.2° |
| N10 | C09 | N08 | 109.2° | 107.9° |
| C06 | C05 | C20 | 118.6° | 120.1° |
| C05 | C06 | N07 | 124.3° | 126.6° |
| C05 | C20 | C21 | 120.8° | 119.9° |
| C05 | C20 | H11 | 119.6° | 120.0° |
| C21 | C20 | H11 | 119.6° | 120.0° |
| C20 | C21 | H12 | 120.3° | 120.0° |
| C06 | N07 | N08 | 109.7° | 109.3° |
| C19 | C09 | N08 | 126.9° | 119.9° |
| C09 | C19 | H9 | 108.1° | 109.3° |
| C09 | C19 | H10 | 108.1° | 109.2° |
| C09 | N08 | N07 | 106.9° | 109.9° |
| H3 | C11 | H4 | 109.5° | 107.1° |
| H9 | C19 | H10 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 1.8° |
| C14 | C13 | C12 | C11 | 179.9° | 176.7° |
| C14 | C13 | C12 | C17 | 1.0° | 2.8° |
| C13 | C14 | C15 | H7 | 179.9° | 178.3° |
| C15 | C14 | C13 | C12 | 0.7° | 0.6° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | H5 | 179.3° | 179.4° |
| C14 | C15 | C16 | H8 | 179.8° | 179.7° |
| C13 | C12 | C17 | C16 | 0.7° | 4.8° |
| C13 | C12 | C11 | C17 | 179.1° | 179.5° |
| C13 | C12 | C11 | N10 | 167.6° | 176.3° |
| C13 | C12 | C17 | O18 | 179.1° | 169.5° |
| C13 | C12 | C11 | H3 | 45.4° | 53.7° |
| C13 | C12 | C11 | H4 | 70.1° | 61.2° |
| C12 | C13 | C14 | H6 | 179.3° | 179.4° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 3.6° |
| C15 | C16 | C17 | O18 | 179.7° | 172.0° |
| C16 | C15 | C14 | H6 | 179.9° | 178.2° |
| C16 | C17 | C12 | C11 | 179.7° | 174.7° |
| C16 | C17 | C12 | O18 | 179.8° | 174.3° |
| C16 | C17 | O18 | C19 | 124.1° | 135.4° |
| C17 | C16 | C15 | H7 | 179.9° | 179.7° |
| C12 | C11 | N10 | H3 | 122.2° | 122.6° |
| C12 | C11 | N10 | H4 | 122.2° | 122.4° |
| C11 | C12 | C17 | O18 | 0.1° | 11.0° |
| C12 | C11 | N10 | C06 | 170.2° | 173.8° |
| C12 | C11 | N10 | C09 | 10.6° | 3.9° |
| C12 | C11 | H3 | H4 | 112.5° | 115.1° |
| C11 | C12 | C13 | H5 | 0.1° | 3.2° |
| C17 | C12 | C11 | N10 | 13.3° | 3.2° |
| C12 | C17 | O18 | C19 | 56.2° | 49.9° |
| C17 | C12 | C11 | H3 | 135.5° | 125.8° |
| C17 | C12 | C11 | H4 | 108.9° | 119.3° |
| C17 | C12 | C13 | H5 | 179.1° | 177.2° |
| C12 | C17 | C16 | H8 | 179.9° | 176.4° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.6° | 179.7° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C21 | 0.3° | 0.0° |
| C03 | C04 | C05 | C06 | 179.1° | 180.0° |
| C03 | C04 | C05 | C20 | 2.3° | 0.1° |
| C03 | C02 | O01 | C21 | 179.9° | 179.7° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C03 | C02 | C21 | C20 | 0.0° | 0.1° |
| C02 | C03 | C04 | H2 | 178.6° | 180.0° |
| C03 | C02 | C21 | H12 | 180.0° | 180.0° |
| C03 | C02 | O01 | H13 | 180.0° | 89.7° |
| C11 | N10 | C06 | C09 | 179.3° | 178.3° |
| C11 | N10 | C06 | C05 | 0.7° | 5.7° |
| C11 | N10 | C06 | N07 | 178.6° | 174.1° |
| C11 | N10 | C09 | C19 | 1.1° | 7.8° |
| C11 | N10 | C09 | N08 | 179.5° | 173.4° |
| N10 | C11 | H3 | H4 | 112.5° | 115.1° |
| O01 | C02 | C21 | C20 | 179.9° | 179.7° |
| O01 | C02 | C03 | H1 | 0.4° | 0.3° |
| O01 | C02 | C21 | H12 | 0.1° | 0.3° |
| C17 | O18 | C19 | C09 | 92.7° | 59.2° |
| O18 | C17 | C16 | H8 | 0.3° | 8.0° |
| C17 | O18 | C19 | H9 | 146.6° | 61.3° |
| C17 | O18 | C19 | H10 | 28.1° | 179.1° |
| C04 | C05 | C06 | N10 | 41.5° | 32.6° |
| C04 | C05 | C06 | C20 | 176.8° | 179.9° |
| C04 | C05 | C20 | C21 | 2.1° | 0.1° |
| C04 | C05 | C06 | N07 | 136.2° | 147.7° |
| C05 | C04 | C03 | H1 | 178.5° | 179.9° |
| C04 | C05 | C20 | H11 | 177.9° | 180.0° |
| C02 | C21 | C20 | C05 | 0.9° | 0.1° |
| C02 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C02 | C03 | H1 | 179.7° | 180.0° |
| C02 | C21 | C20 | H11 | 179.1° | 180.0° |
| C21 | C02 | O01 | H13 | 0.1° | 89.9° |
| O18 | C19 | C09 | N10 | 53.3° | 38.7° |
| O18 | C19 | C09 | H9 | 120.8° | 120.8° |
| O18 | C19 | C09 | H10 | 120.8° | 119.6° |
| O18 | C19 | C09 | N08 | 126.0° | 142.6° |
| O18 | C19 | H9 | H10 | 117.6° | 119.3° |
| N10 | C06 | C05 | N07 | 177.6° | 179.7° |
| N10 | C06 | C05 | C20 | 141.8° | 147.3° |
| C06 | N10 | C09 | C19 | 179.5° | 174.2° |
| C06 | N10 | C09 | N08 | 0.1° | 4.6° |
| N10 | C06 | N07 | N08 | 1.2° | 2.2° |
| C06 | N10 | C11 | H3 | 67.6° | 63.5° |
| C06 | N10 | C11 | H4 | 48.0° | 51.4° |
| C09 | N10 | C06 | C05 | 178.6° | 176.1° |
| C09 | N10 | C06 | N07 | 0.7° | 4.2° |
| N10 | C09 | C19 | N08 | 179.3° | 178.7° |
| N10 | C09 | N08 | N07 | 0.8° | 3.4° |
| C09 | N10 | C11 | H3 | 111.6° | 118.7° |
| C09 | N10 | C11 | H4 | 132.8° | 126.3° |
| N10 | C09 | C19 | H9 | 174.1° | 82.1° |
| N10 | C09 | C19 | H10 | 67.4° | 158.4° |
| C06 | C05 | C20 | C21 | 179.0° | 180.0° |
| C05 | C06 | N07 | N08 | 179.3° | 178.1° |
| C06 | C05 | C04 | H2 | 0.9° | 0.0° |
| C06 | C05 | C20 | H11 | 1.0° | 0.1° |
| C05 | C20 | C21 | H11 | 180.0° | 179.9° |
| C20 | C05 | C06 | N07 | 40.6° | 32.4° |
| C20 | C05 | C04 | H2 | 177.7° | 179.9° |
| C05 | C20 | C21 | H12 | 179.1° | 180.0° |
| C06 | N07 | N08 | C09 | 1.3° | 0.7° |
| C19 | C09 | N08 | N07 | 179.7° | 175.5° |
| C09 | C19 | H9 | H10 | 117.6° | 119.5° |
| N08 | C09 | C19 | H9 | 5.2° | 96.6° |
| N08 | C09 | C19 | H10 | 113.2° | 22.9° |
| H1 | C03 | C04 | H2 | 1.5° | 0.0° |
| H5 | C13 | C14 | H6 | 0.7° | 0.6° |
| H6 | C14 | C15 | H7 | 0.2° | 1.7° |
| H7 | C15 | C16 | H8 | 0.2° | 0.3° |
| H11 | C20 | C21 | H12 | 0.9° | 0.1° |
