A1ETK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C21 | doub | 1.31Å | 1.32Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| O08 | C04 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| N19 | C25 | sing | 1.47Å | 1.37Å | |
| N19 | C18 | sing | 1.35Å | 1.30Å | Aromatic |
| C17 | C02 | sing | 1.49Å | 1.53Å | |
| C17 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.39Å | |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| O14 | S13 | doub | 1.42Å | 1.47Å | |
| C02 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.43Å | |
| C24 | C23 | sing | 1.53Å | 1.40Å | |
| C05 | N09 | sing | 1.40Å | 1.44Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| S13 | N09 | sing | 1.67Å | 1.69Å | |
| S13 | N12 | sing | 1.67Å | 1.66Å | |
| S13 | O15 | doub | 1.42Å | 1.47Å | |
| N09 | C10 | sing | 1.47Å | 1.41Å | |
| C22 | C23 | sing | 1.54Å | 1.40Å | |
| C06 | F07 | sing | 1.35Å | 1.37Å | |
| N12 | C11 | sing | 1.34Å | 1.38Å | |
| C10 | C11 | sing | 1.49Å | 1.69Å | |
| C11 | O16 | doub | 1.21Å | 1.20Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| O08 | H11 | sing | 0.97Å | 0.95Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | N19 | 110.3° | 108.5° |
| N20 | C21 | C17 | 107.1° | 108.2° |
| N20 | C21 | H4 | 126.4° | 125.9° |
| N20 | N19 | C25 | 128.0° | 127.4° |
| N20 | N19 | C18 | 109.9° | 108.1° |
| C21 | C17 | C02 | 127.9° | 126.3° |
| C21 | C17 | C18 | 104.9° | 107.4° |
| C17 | C21 | H4 | 126.5° | 125.9° |
| O08 | C04 | C03 | 120.4° | 120.0° |
| O08 | C04 | C05 | 118.7° | 120.0° |
| C04 | O08 | H11 | 109.5° | 114.0° |
| C04 | C03 | C02 | 119.2° | 120.0° |
| C03 | C04 | C05 | 120.9° | 120.0° |
| C04 | C03 | H8 | 120.4° | 120.0° |
| C03 | C02 | C17 | 118.0° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.0° |
| C02 | C03 | H8 | 120.4° | 120.0° |
| C25 | N19 | C18 | 122.1° | 124.4° |
| N19 | C25 | C24 | 120.7° | 108.8° |
| N19 | C25 | H10 | 106.6° | 109.6° |
| N19 | C25 | H15 | 106.6° | 109.6° |
| N19 | C18 | C17 | 107.8° | 107.8° |
| N19 | C18 | C22 | 120.3° | 124.4° |
| C02 | C17 | C18 | 127.2° | 126.3° |
| C17 | C02 | C01 | 122.1° | 120.0° |
| C17 | C18 | C22 | 131.9° | 127.8° |
| C25 | C24 | C23 | 118.7° | 109.6° |
| C25 | C24 | H6 | 107.1° | 109.4° |
| C24 | C25 | H10 | 106.6° | 109.6° |
| C25 | C24 | H13 | 107.1° | 109.5° |
| C24 | C25 | H15 | 106.6° | 109.6° |
| C04 | C05 | N09 | 116.3° | 120.0° |
| C04 | C05 | C06 | 120.2° | 120.0° |
| O14 | S13 | N09 | 104.4° | 107.1° |
| O14 | S13 | N12 | 107.8° | 107.1° |
| O14 | S13 | O15 | 115.6° | 123.9° |
| C02 | C01 | C06 | 120.9° | 120.0° |
| C02 | C01 | H7 | 119.5° | 120.0° |
| C18 | C22 | C23 | 119.1° | 108.2° |
| C18 | C22 | H5 | 107.0° | 109.7° |
| C18 | C22 | H12 | 107.0° | 109.7° |
| C24 | C23 | C22 | 119.1° | 109.1° |
| C23 | C24 | H6 | 107.1° | 109.5° |
| C24 | C23 | H9 | 107.0° | 109.6° |
| C23 | C24 | H13 | 107.1° | 109.4° |
| C24 | C23 | H14 | 107.0° | 109.5° |
| N09 | C05 | C06 | 123.4° | 120.0° |
| C05 | N09 | S13 | 127.7° | 127.9° |
| C05 | N09 | C10 | 124.1° | 127.9° |
| C05 | C06 | C01 | 118.8° | 120.1° |
| C05 | C06 | F07 | 120.2° | 120.0° |
| C01 | C06 | F07 | 121.0° | 120.0° |
| C06 | C01 | H7 | 119.6° | 120.0° |
| N09 | S13 | N12 | 103.5° | 102.2° |
| N09 | S13 | O15 | 111.7° | 107.2° |
| S13 | N09 | C10 | 108.0° | 104.2° |
| N12 | S13 | O15 | 112.9° | 107.3° |
| S13 | N12 | C11 | 109.0° | 107.4° |
| S13 | N12 | H3 | 125.5° | 126.3° |
| N09 | C10 | C11 | 109.0° | 111.3° |
| N09 | C10 | H1 | 109.6° | 109.2° |
| N09 | C10 | H2 | 109.6° | 109.1° |
| C23 | C22 | H5 | 107.0° | 109.7° |
| C22 | C23 | H9 | 107.0° | 109.5° |
| C23 | C22 | H12 | 107.0° | 109.7° |
| C22 | C23 | H14 | 107.0° | 109.5° |
| N12 | C11 | C10 | 110.4° | 114.8° |
| N12 | C11 | O16 | 126.4° | 122.6° |
| C11 | N12 | H3 | 125.5° | 126.3° |
| C10 | C11 | O16 | 123.2° | 122.6° |
| C11 | C10 | H1 | 109.6° | 109.1° |
| C11 | C10 | H2 | 109.6° | 109.1° |
| H1 | C10 | H2 | 109.5° | 109.1° |
| H5 | C22 | H12 | 109.4° | 109.8° |
| H6 | C24 | H13 | 109.5° | 109.4° |
| H9 | C23 | H14 | 109.5° | 109.6° |
| H10 | C25 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C21 | C17 | H4 | 180.0° | 180.0° |
| C21 | N20 | N19 | C25 | 179.9° | 179.9° |
| C21 | N20 | N19 | C18 | 0.5° | 0.0° |
| N20 | C21 | C17 | C02 | 178.8° | 180.0° |
| N20 | C21 | C17 | C18 | 0.6° | 0.3° |
| N19 | N20 | C21 | C17 | 0.1° | 0.2° |
| N20 | N19 | C25 | C18 | 179.4° | 179.9° |
| N20 | N19 | C18 | C17 | 0.8° | 0.2° |
| N20 | N19 | C25 | C24 | 179.8° | 162.9° |
| N20 | N19 | C18 | C22 | 179.8° | 179.7° |
| N19 | N20 | C21 | H4 | 179.8° | 179.8° |
| N20 | N19 | C25 | H10 | 58.2° | 43.0° |
| N20 | N19 | C25 | H15 | 58.7° | 77.3° |
| C21 | C17 | C02 | C03 | 34.0° | 50.4° |
| C21 | C17 | C18 | N19 | 0.9° | 0.3° |
| C21 | C17 | C02 | C18 | 177.8° | 179.7° |
| C21 | C17 | C02 | C01 | 145.8° | 129.7° |
| C21 | C17 | C18 | C22 | 179.9° | 179.6° |
| O08 | C04 | C03 | C05 | 179.8° | 179.9° |
| O08 | C04 | C03 | C02 | 179.8° | 179.9° |
| O08 | C04 | C05 | N09 | 0.4° | 0.0° |
| O08 | C04 | C05 | C06 | 179.9° | 179.9° |
| O08 | C04 | C03 | H8 | 0.2° | 0.1° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C04 | C03 | C02 | C17 | 179.6° | 180.0° |
| C04 | C03 | C02 | C01 | 0.6° | 0.1° |
| C03 | C04 | C05 | N09 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | O08 | H11 | 180.0° | 90.1° |
| C03 | C02 | C17 | C01 | 179.8° | 179.9° |
| C03 | C02 | C17 | C18 | 143.9° | 130.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C02 | C01 | C06 | 0.6° | 0.1° |
| C03 | C02 | C01 | H7 | 179.5° | 179.7° |
| C25 | N19 | C18 | C17 | 179.6° | 179.9° |
| N19 | C25 | C24 | H10 | 121.6° | 119.9° |
| N19 | C25 | C24 | H15 | 121.6° | 119.9° |
| C25 | N19 | C18 | C22 | 0.3° | 0.2° |
| N19 | C25 | C24 | C23 | 0.5° | 50.6° |
| N19 | C25 | C24 | H6 | 121.8° | 69.5° |
| N19 | C25 | H10 | H15 | 114.9° | 120.4° |
| N19 | C25 | C24 | H13 | 120.8° | 170.6° |
| N19 | C18 | C17 | C02 | 179.1° | 180.0° |
| N19 | C18 | C17 | C22 | 179.2° | 179.9° |
| C18 | N19 | C25 | C24 | 0.3° | 17.2° |
| N19 | C18 | C22 | C23 | 0.4° | 15.8° |
| N19 | C18 | C22 | H5 | 120.9° | 103.9° |
| C18 | N19 | C25 | H10 | 121.2° | 137.1° |
| N19 | C18 | C22 | H12 | 121.8° | 135.4° |
| C18 | N19 | C25 | H15 | 121.9° | 102.6° |
| C02 | C17 | C18 | C22 | 1.7° | 0.1° |
| C17 | C02 | C01 | C06 | 179.7° | 180.0° |
| C02 | C17 | C21 | H4 | 1.2° | 0.0° |
| C17 | C02 | C01 | H7 | 0.3° | 0.3° |
| C17 | C02 | C03 | H8 | 0.4° | 0.0° |
| C18 | C17 | C02 | C01 | 36.4° | 50.0° |
| C17 | C18 | C22 | C23 | 179.6° | 164.2° |
| C18 | C17 | C21 | H4 | 179.4° | 179.7° |
| C17 | C18 | C22 | H5 | 58.2° | 76.2° |
| C17 | C18 | C22 | H12 | 59.0° | 44.5° |
| C25 | C24 | C23 | H6 | 121.3° | 120.0° |
| C25 | C24 | C23 | H13 | 121.3° | 120.1° |
| C25 | C24 | C23 | C22 | 0.6° | 69.4° |
| C25 | C24 | H6 | H13 | 115.8° | 120.0° |
| C25 | C24 | C23 | H9 | 120.7° | 170.8° |
| C24 | C25 | H10 | H15 | 114.9° | 120.3° |
| C25 | C24 | C23 | H14 | 122.0° | 50.5° |
| C04 | C05 | N09 | C06 | 179.7° | 180.0° |
| C04 | C05 | C06 | C01 | 0.0° | 0.0° |
| C04 | C05 | N09 | S13 | 93.5° | 90.0° |
| C04 | C05 | N09 | C10 | 80.7° | 90.0° |
| C04 | C05 | C06 | F07 | 179.7° | 179.7° |
| C05 | C04 | C03 | H8 | 179.7° | 180.0° |
| C05 | C04 | O08 | H11 | 0.1° | 90.0° |
| O14 | S13 | N09 | C05 | 65.9° | 67.5° |
| O14 | S13 | N09 | N12 | 112.7° | 112.4° |
| O14 | S13 | N09 | O15 | 125.5° | 134.9° |
| O14 | S13 | N12 | O15 | 128.9° | 134.9° |
| O14 | S13 | N09 | C10 | 109.0° | 112.5° |
| O14 | S13 | N12 | C11 | 106.9° | 112.5° |
| O14 | S13 | N12 | H3 | 73.1° | 67.5° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | H7 | 180.0° | 179.7° |
| C02 | C01 | C06 | F07 | 179.4° | 179.7° |
| C01 | C02 | C03 | H8 | 179.4° | 180.0° |
| C18 | C22 | C23 | C24 | 0.6° | 48.5° |
| C18 | C22 | C23 | H5 | 121.4° | 119.7° |
| C18 | C22 | C23 | H12 | 121.4° | 119.7° |
| C18 | C22 | H5 | H12 | 115.6° | 120.7° |
| C18 | C22 | C23 | H9 | 120.7° | 168.4° |
| C18 | C22 | C23 | H14 | 122.0° | 71.3° |
| C24 | C23 | C22 | H9 | 121.3° | 119.9° |
| C24 | C23 | C22 | H14 | 121.3° | 119.9° |
| C24 | C23 | C22 | H5 | 120.8° | 71.2° |
| C23 | C24 | H6 | H13 | 115.8° | 119.9° |
| C24 | C23 | H9 | H14 | 115.7° | 120.2° |
| C23 | C24 | C25 | H10 | 121.1° | 170.4° |
| C24 | C23 | C22 | H12 | 122.0° | 168.2° |
| C23 | C24 | C25 | H15 | 122.1° | 69.3° |
| N09 | C05 | C06 | C01 | 179.7° | 179.9° |
| C05 | N09 | S13 | C10 | 174.9° | 180.0° |
| C05 | N09 | S13 | N12 | 178.6° | 179.9° |
| C05 | N09 | S13 | O15 | 59.6° | 67.4° |
| N09 | C05 | C06 | F07 | 0.1° | 0.3° |
| C05 | N09 | C10 | C11 | 177.9° | 180.0° |
| C05 | N09 | C10 | H1 | 58.0° | 59.6° |
| C05 | N09 | C10 | H2 | 62.2° | 59.6° |
| C05 | C06 | C01 | F07 | 179.6° | 179.7° |
| C06 | C05 | N09 | S13 | 86.7° | 90.0° |
| C06 | C05 | N09 | C10 | 99.1° | 90.0° |
| C05 | C06 | C01 | H7 | 179.8° | 179.7° |
| N09 | S13 | N12 | O15 | 120.9° | 112.6° |
| N09 | S13 | N12 | C11 | 3.3° | 0.1° |
| S13 | N09 | C10 | C11 | 2.7° | 0.0° |
| S13 | N09 | C10 | H1 | 117.2° | 120.5° |
| S13 | N09 | C10 | H2 | 122.6° | 120.4° |
| N09 | S13 | N12 | H3 | 176.7° | 180.0° |
| N12 | S13 | N09 | C10 | 3.7° | 0.0° |
| S13 | N12 | C11 | H3 | 180.0° | 180.0° |
| S13 | N12 | C11 | C10 | 1.9° | 0.1° |
| S13 | N12 | C11 | O16 | 179.6° | 180.0° |
| O15 | S13 | N09 | C10 | 125.4° | 112.6° |
| O15 | S13 | N12 | C11 | 124.3° | 112.5° |
| O15 | S13 | N12 | H3 | 55.8° | 67.4° |
| N09 | C10 | C11 | N12 | 0.6° | 0.0° |
| N09 | C10 | C11 | H1 | 119.9° | 120.5° |
| N09 | C10 | C11 | H2 | 119.9° | 120.4° |
| N09 | C10 | C11 | O16 | 177.2° | 180.0° |
| N09 | C10 | H1 | H2 | 120.2° | 119.1° |
| C23 | C22 | H5 | H12 | 115.6° | 120.6° |
| C22 | C23 | C24 | H6 | 121.9° | 50.6° |
| C22 | C23 | H9 | H14 | 115.6° | 120.1° |
| C22 | C23 | C24 | H13 | 120.7° | 170.6° |
| F07 | C06 | C01 | H7 | 0.6° | 0.0° |
| N12 | C11 | C10 | O16 | 177.8° | 180.0° |
| N12 | C11 | C10 | H1 | 119.3° | 120.6° |
| N12 | C11 | C10 | H2 | 120.5° | 120.4° |
| C11 | C10 | H1 | H2 | 120.2° | 119.1° |
| C10 | C11 | N12 | H3 | 178.1° | 180.0° |
| O16 | C11 | C10 | H1 | 62.9° | 59.5° |
| O16 | C11 | C10 | H2 | 57.3° | 59.6° |
| O16 | C11 | N12 | H3 | 0.5° | 0.0° |
| H5 | C22 | C23 | H9 | 117.9° | 48.7° |
| H5 | C22 | C23 | H14 | 0.6° | 169.0° |
| H6 | C24 | C23 | H9 | 0.6° | 69.2° |
| H6 | C24 | C25 | H10 | 0.2° | 50.4° |
| H6 | C24 | C23 | H14 | 116.7° | 170.5° |
| H6 | C24 | C25 | H15 | 116.6° | 170.7° |
| H9 | C23 | C22 | H12 | 0.7° | 71.9° |
| H9 | C23 | C24 | H13 | 118.0° | 50.7° |
| H10 | C25 | C24 | H13 | 117.6° | 69.5° |
| H12 | C22 | C23 | H14 | 116.6° | 48.3° |
| H13 | C24 | C23 | H14 | 0.7° | 69.6° |
| H13 | C24 | C25 | H15 | 0.8° | 50.7° |






