NKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C10 | doub | 1.22Å | 1.21Å | |
| N13 | C12 | sing | 1.38Å | 1.38Å | |
| C10 | C09 | sing | 1.47Å | 1.52Å | |
| C10 | N11 | sing | 1.35Å | 1.42Å | |
| C12 | N11 | sing | 1.36Å | 1.42Å | Aromatic |
| C12 | N14 | doub | 1.31Å | 1.37Å | Aromatic |
| F01 | C02 | sing | 1.35Å | 1.31Å | |
| C09 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.38Å | |
| O07 | C08 | sing | 1.43Å | 1.43Å | |
| N11 | N27 | sing | 1.41Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.44Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| N27 | C15 | doub | 1.31Å | 1.35Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.41Å | |
| N16 | C17 | sing | 1.40Å | 1.47Å | |
| C26 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.53Å | |
| C20 | O23 | doub | 1.22Å | 1.23Å | |
| C20 | N21 | sing | 1.35Å | 1.43Å | |
| N21 | C22 | sing | 1.46Å | 1.49Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C10 | C09 | 121.5° | 120.0° |
| O28 | C10 | N11 | 119.1° | 120.0° |
| N13 | C12 | N11 | 122.7° | 126.1° |
| N13 | C12 | N14 | 128.6° | 126.1° |
| C12 | N13 | H14 | 109.5° | 120.0° |
| C12 | N13 | H15 | 109.5° | 120.0° |
| C09 | C10 | N11 | 119.4° | 120.0° |
| C10 | C09 | C02 | 121.0° | 120.2° |
| C10 | C09 | C06 | 122.8° | 120.2° |
| C10 | N11 | C12 | 128.8° | 126.9° |
| C10 | N11 | N27 | 122.9° | 126.9° |
| N11 | C12 | N14 | 108.7° | 107.8° |
| C12 | N11 | N27 | 108.3° | 106.2° |
| C12 | N14 | C15 | 105.8° | 109.8° |
| F01 | C02 | C09 | 119.1° | 120.0° |
| F01 | C02 | C03 | 116.9° | 120.1° |
| C02 | C09 | C06 | 116.1° | 119.6° |
| C09 | C02 | C03 | 123.9° | 119.8° |
| C09 | C06 | O07 | 116.8° | 120.1° |
| C09 | C06 | C05 | 120.9° | 119.7° |
| C06 | O07 | C08 | 119.4° | 117.0° |
| O07 | C06 | C05 | 122.2° | 120.2° |
| O07 | C08 | H9 | 109.5° | 109.5° |
| O07 | C08 | H10 | 109.5° | 109.4° |
| O07 | C08 | H11 | 109.4° | 109.4° |
| N11 | N27 | C15 | 106.9° | 107.0° |
| C02 | C03 | C04 | 117.9° | 120.3° |
| C02 | C03 | H6 | 121.1° | 119.8° |
| C06 | C05 | C04 | 120.9° | 120.2° |
| C06 | C05 | H8 | 119.6° | 120.0° |
| N14 | C15 | N27 | 110.3° | 109.3° |
| N14 | C15 | N16 | 124.0° | 125.4° |
| C03 | C04 | C05 | 120.2° | 120.4° |
| C04 | C03 | H6 | 121.0° | 119.8° |
| C03 | C04 | H7 | 119.9° | 119.8° |
| C05 | C04 | H7 | 119.9° | 119.8° |
| C04 | C05 | H8 | 119.5° | 119.9° |
| N27 | C15 | N16 | 125.7° | 125.3° |
| C15 | N16 | C17 | 128.2° | 120.0° |
| C15 | N16 | H16 | 115.9° | 120.0° |
| N16 | C17 | C26 | 123.7° | 120.0° |
| N16 | C17 | C18 | 119.6° | 120.0° |
| C17 | N16 | H16 | 115.9° | 120.0° |
| C17 | C26 | C25 | 120.1° | 120.2° |
| C26 | C17 | C18 | 116.7° | 120.0° |
| C17 | C26 | H13 | 120.0° | 119.9° |
| C26 | C25 | C24 | 120.7° | 120.2° |
| C26 | C25 | H2 | 119.7° | 119.9° |
| C25 | C26 | H13 | 120.0° | 119.8° |
| C17 | C18 | C19 | 125.0° | 119.8° |
| C17 | C18 | H1 | 117.5° | 120.1° |
| C25 | C24 | C19 | 120.2° | 120.0° |
| C24 | C25 | H2 | 119.6° | 119.8° |
| C25 | C24 | H12 | 119.9° | 120.0° |
| C18 | C19 | C24 | 117.3° | 119.8° |
| C18 | C19 | C20 | 117.3° | 120.1° |
| C19 | C18 | H1 | 117.5° | 120.1° |
| C24 | C19 | C20 | 125.4° | 120.1° |
| C19 | C24 | H12 | 119.9° | 120.0° |
| C19 | C20 | O23 | 117.0° | 120.0° |
| C19 | C20 | N21 | 126.4° | 120.0° |
| O23 | C20 | N21 | 116.6° | 120.0° |
| C20 | N21 | C22 | 124.0° | 120.1° |
| C20 | N21 | H17 | 118.0° | 120.0° |
| N21 | C22 | H3 | 109.5° | 109.5° |
| N21 | C22 | H4 | 109.5° | 109.5° |
| N21 | C22 | H5 | 109.5° | 109.5° |
| C22 | N21 | H17 | 118.0° | 119.9° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.5° | 109.4° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H14 | N13 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C10 | C09 | N11 | 178.4° | 180.0° |
| O28 | C10 | N11 | C12 | 1.0° | 5.0° |
| O28 | C10 | C09 | C02 | 98.8° | 85.3° |
| O28 | C10 | C09 | C06 | 83.3° | 94.7° |
| O28 | C10 | N11 | N27 | 179.5° | 175.0° |
| N13 | C12 | N11 | C10 | 0.6° | 0.0° |
| N13 | C12 | N11 | N14 | 179.9° | 180.0° |
| N13 | C12 | N11 | N27 | 179.9° | 180.0° |
| N13 | C12 | N14 | C15 | 179.9° | 179.9° |
| C12 | N13 | H14 | H15 | 120.0° | 180.0° |
| C09 | C10 | N11 | C12 | 179.4° | 175.0° |
| C10 | C09 | C02 | F01 | 1.1° | 0.2° |
| C10 | C09 | C02 | C06 | 178.1° | 180.0° |
| C10 | C09 | C06 | O07 | 1.2° | 0.1° |
| C09 | C10 | N11 | N27 | 1.2° | 5.0° |
| C10 | C09 | C02 | C03 | 179.5° | 180.0° |
| C10 | C09 | C06 | C05 | 179.6° | 180.0° |
| C10 | N11 | C12 | N27 | 179.5° | 180.0° |
| C10 | N11 | C12 | N14 | 179.6° | 180.0° |
| N11 | C10 | C09 | C02 | 82.9° | 94.7° |
| N11 | C10 | C09 | C06 | 95.1° | 85.3° |
| C10 | N11 | N27 | C15 | 179.4° | 179.8° |
| N11 | C12 | N14 | C15 | 0.2° | 0.2° |
| C12 | N11 | N27 | C15 | 0.1° | 0.2° |
| N11 | C12 | N13 | H14 | 179.8° | 0.0° |
| N11 | C12 | N13 | H15 | 60.2° | 180.0° |
| N14 | C12 | N11 | N27 | 0.1° | 0.0° |
| C12 | N14 | C15 | N27 | 0.3° | 0.3° |
| C12 | N14 | C15 | N16 | 179.9° | 180.0° |
| N14 | C12 | N13 | H14 | 0.0° | 179.9° |
| N14 | C12 | N13 | H15 | 120.0° | 0.1° |
| F01 | C02 | C09 | C03 | 179.3° | 179.8° |
| F01 | C02 | C09 | C06 | 179.2° | 179.7° |
| F01 | C02 | C03 | C04 | 180.0° | 179.8° |
| F01 | C02 | C03 | H6 | 0.0° | 0.2° |
| C02 | C09 | C06 | O07 | 179.3° | 180.0° |
| C02 | C09 | C06 | C05 | 1.6° | 0.0° |
| C09 | C02 | C03 | C04 | 0.7° | 0.0° |
| C09 | C02 | C03 | H6 | 179.4° | 180.0° |
| C09 | C06 | O07 | C05 | 179.1° | 179.9° |
| C09 | C06 | O07 | C08 | 167.8° | 179.9° |
| C06 | C09 | C02 | C03 | 1.5° | 0.0° |
| C09 | C06 | C05 | C04 | 0.9° | 0.1° |
| C09 | C06 | C05 | H8 | 179.0° | 180.0° |
| O07 | C06 | C05 | C04 | 179.9° | 180.0° |
| O07 | C06 | C05 | H8 | 0.1° | 0.0° |
| C06 | O07 | C08 | H9 | 180.0° | 60.0° |
| C06 | O07 | C08 | H10 | 60.0° | 60.1° |
| C06 | O07 | C08 | H11 | 60.0° | 180.0° |
| C08 | O07 | C06 | C05 | 13.0° | 0.1° |
| O07 | C08 | H9 | H10 | 120.0° | 120.0° |
| O07 | C08 | H9 | H11 | 120.0° | 119.9° |
| O07 | C08 | H10 | H11 | 120.0° | 119.9° |
| N11 | N27 | C15 | N14 | 0.3° | 0.2° |
| N11 | N27 | C15 | N16 | 179.8° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H7 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | H7 | 179.9° | 180.0° |
| N14 | C15 | N27 | N16 | 179.6° | 179.7° |
| N14 | C15 | N16 | C17 | 177.6° | 0.1° |
| N14 | C15 | N16 | H16 | 2.4° | 179.9° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | H8 | 179.9° | 180.0° |
| C05 | C04 | C03 | H6 | 179.9° | 180.0° |
| N27 | C15 | N16 | C17 | 2.9° | 179.6° |
| N27 | C15 | N16 | H16 | 177.1° | 0.4° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C26 | 6.0° | 147.5° |
| C15 | N16 | C17 | C18 | 174.3° | 32.5° |
| N16 | C17 | C26 | C18 | 179.7° | 180.0° |
| N16 | C17 | C26 | C25 | 180.0° | 179.5° |
| N16 | C17 | C18 | C19 | 179.8° | 180.0° |
| N16 | C17 | C18 | H1 | 0.2° | 0.3° |
| N16 | C17 | C26 | H13 | 0.0° | 0.1° |
| C17 | C26 | C25 | H13 | 180.0° | 179.4° |
| C17 | C26 | C25 | C24 | 0.2° | 0.8° |
| C26 | C17 | C18 | C19 | 0.5° | 0.0° |
| C26 | C17 | C18 | H1 | 179.5° | 179.7° |
| C17 | C26 | C25 | H2 | 179.8° | 179.7° |
| C26 | C17 | N16 | H16 | 174.0° | 32.4° |
| C25 | C26 | C17 | C18 | 0.3° | 0.5° |
| C26 | C25 | C24 | H2 | 180.0° | 179.5° |
| C26 | C25 | C24 | C19 | 0.5° | 0.5° |
| C26 | C25 | C24 | H12 | 179.5° | 180.0° |
| C17 | C18 | C19 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | C24 | 0.2° | 0.3° |
| C17 | C18 | C19 | C20 | 179.5° | 179.7° |
| C18 | C17 | C26 | H13 | 179.7° | 179.9° |
| C18 | C17 | N16 | H16 | 5.7° | 147.6° |
| C25 | C24 | C19 | C18 | 0.3° | 0.0° |
| C25 | C24 | C19 | H12 | 180.0° | 179.5° |
| C25 | C24 | C19 | C20 | 179.9° | 180.0° |
| C24 | C25 | C26 | H13 | 179.8° | 179.8° |
| C18 | C19 | C24 | C20 | 179.6° | 180.0° |
| C18 | C19 | C20 | O23 | 26.1° | 0.0° |
| C18 | C19 | C20 | N21 | 152.1° | 180.0° |
| C18 | C19 | C24 | H12 | 179.7° | 179.5° |
| C24 | C19 | C20 | O23 | 154.3° | 180.0° |
| C24 | C19 | C20 | N21 | 27.5° | 0.0° |
| C24 | C19 | C18 | H1 | 179.8° | 180.0° |
| C19 | C24 | C25 | H2 | 179.6° | 180.0° |
| C19 | C20 | O23 | N21 | 178.4° | 180.0° |
| C19 | C20 | N21 | C22 | 178.9° | 180.0° |
| C20 | C19 | C18 | H1 | 0.6° | 0.0° |
| C20 | C19 | C24 | H12 | 0.1° | 0.5° |
| C19 | C20 | N21 | H17 | 1.1° | 0.0° |
| O23 | C20 | N21 | C22 | 0.7° | 0.0° |
| O23 | C20 | N21 | H17 | 179.3° | 180.0° |
| C20 | N21 | C22 | H17 | 180.0° | 180.0° |
| C20 | N21 | C22 | H3 | 180.0° | 60.0° |
| C20 | N21 | C22 | H4 | 60.0° | 180.0° |
| C20 | N21 | C22 | H5 | 60.0° | 59.9° |
| N21 | C22 | H3 | H4 | 120.0° | 120.1° |
| N21 | C22 | H3 | H5 | 120.0° | 119.9° |
| N21 | C22 | H4 | H5 | 120.0° | 120.0° |
| H2 | C25 | C24 | H12 | 0.5° | 0.5° |
| H2 | C25 | C26 | H13 | 0.2° | 0.3° |
| H3 | C22 | H4 | H5 | 120.0° | 119.9° |
| H3 | C22 | N21 | H17 | 0.0° | 120.1° |
| H4 | C22 | N21 | H17 | 120.0° | 0.0° |
| H5 | C22 | N21 | H17 | 120.0° | 120.0° |
| H6 | C03 | C04 | H7 | 0.1° | 0.0° |
| H7 | C04 | C05 | H8 | 0.1° | 0.0° |
| H9 | C08 | H10 | H11 | 120.0° | 120.0° |
