KYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C05 | doub | 1.22Å | 1.20Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | N07 | sing | 1.34Å | 1.34Å | |
| C05 | N04 | sing | 1.34Å | 1.33Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.37Å | 1.35Å | |
| N04 | C02 | sing | 1.35Å | 1.32Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C01 | doub | 1.36Å | 1.38Å | |
| C02 | O03 | doub | 1.22Å | 1.20Å | |
| C02 | C01 | sing | 1.47Å | 1.38Å | |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.41Å | |
| C01 | C09 | sing | 1.48Å | 1.42Å | |
| C10 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| N04 | H6 | sing | 0.97Å | 1.00Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C05 | N07 | 121.7° | 119.1° |
| O06 | C05 | N04 | 120.0° | 119.0° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C14 | C13 | H1 | 120.1° | 119.9° |
| C13 | C14 | H9 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C12 | C13 | H1 | 120.1° | 119.9° |
| C13 | C12 | H8 | 119.9° | 120.1° |
| C14 | C15 | C16 | 119.8° | 120.2° |
| C14 | C15 | H2 | 120.1° | 119.9° |
| C15 | C14 | H9 | 119.9° | 119.9° |
| N07 | C05 | N04 | 118.3° | 121.8° |
| C05 | N07 | C08 | 122.0° | 121.4° |
| C05 | N07 | H5 | 119.0° | 119.2° |
| C05 | N04 | C02 | 122.7° | 120.3° |
| C05 | N04 | H6 | 118.7° | 119.9° |
| C12 | C11 | C16 | 118.8° | 119.7° |
| C12 | C11 | C10 | 120.2° | 120.1° |
| C11 | C12 | H8 | 119.9° | 120.0° |
| N07 | C08 | C01 | 119.3° | 119.5° |
| N07 | C08 | H7 | 120.4° | 120.2° |
| C08 | N07 | H5 | 119.0° | 119.4° |
| N04 | C02 | O03 | 118.3° | 120.7° |
| N04 | C02 | C01 | 120.4° | 118.6° |
| C02 | N04 | H6 | 118.7° | 119.8° |
| C15 | C16 | C11 | 121.1° | 119.9° |
| C16 | C15 | H2 | 120.1° | 119.9° |
| C15 | C16 | H10 | 119.5° | 120.1° |
| C08 | C01 | C02 | 117.4° | 118.3° |
| C08 | C01 | C09 | 121.0° | 120.8° |
| C01 | C08 | H7 | 120.4° | 120.3° |
| O03 | C02 | C01 | 121.2° | 120.7° |
| C02 | C01 | C09 | 121.5° | 120.8° |
| C16 | C11 | C10 | 121.0° | 120.2° |
| C11 | C16 | H10 | 119.5° | 120.0° |
| C11 | C10 | C09 | 123.9° | 120.2° |
| C11 | C10 | C17 | 116.8° | 120.2° |
| C01 | C09 | C10 | 123.5° | 120.2° |
| C01 | C09 | C20 | 117.9° | 120.2° |
| C09 | C10 | C17 | 119.3° | 119.7° |
| C10 | C09 | C20 | 118.7° | 119.6° |
| C10 | C17 | C18 | 120.7° | 119.9° |
| C10 | C17 | H3 | 119.6° | 120.0° |
| C09 | C20 | C19 | 120.8° | 120.0° |
| C09 | C20 | H4 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.4° |
| C18 | C17 | H3 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.3° | 119.8° |
| C20 | C19 | C18 | 121.0° | 120.4° |
| C19 | C20 | H4 | 119.6° | 120.0° |
| C20 | C19 | H12 | 119.5° | 119.8° |
| C19 | C18 | H11 | 120.3° | 119.8° |
| C18 | C19 | H12 | 119.5° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C05 | N07 | N04 | 178.3° | 179.7° |
| O06 | C05 | N07 | C08 | 179.6° | 180.0° |
| O06 | C05 | N04 | C02 | 179.4° | 179.7° |
| O06 | C05 | N04 | H6 | 0.6° | 0.2° |
| O06 | C05 | N07 | H5 | 0.4° | 0.4° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H2 | 179.5° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.1° | 0.0° |
| C13 | C12 | C11 | C10 | 178.8° | 180.0° |
| C12 | C13 | C14 | H9 | 179.7° | 179.9° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.7° | 0.0° |
| C15 | C14 | C13 | H1 | 179.7° | 179.7° |
| C14 | C15 | C16 | H10 | 178.3° | 180.0° |
| C05 | N07 | C08 | H5 | 180.0° | 179.6° |
| N07 | C05 | N04 | C02 | 1.0° | 0.0° |
| C05 | N07 | C08 | C01 | 2.1° | 0.6° |
| N07 | C05 | N04 | H6 | 179.0° | 179.9° |
| C05 | N07 | C08 | H7 | 177.9° | 179.9° |
| N04 | C05 | N07 | C08 | 2.1° | 0.3° |
| C05 | N04 | C02 | H6 | 180.0° | 179.9° |
| C05 | N04 | C02 | O03 | 179.3° | 180.0° |
| C05 | N04 | C02 | C01 | 0.1° | 0.1° |
| N04 | C05 | N07 | H5 | 177.9° | 180.0° |
| C12 | C11 | C16 | C15 | 2.0° | 0.0° |
| C12 | C11 | C16 | C10 | 177.7° | 180.0° |
| C12 | C11 | C10 | C09 | 53.1° | 50.0° |
| C12 | C11 | C10 | C17 | 127.4° | 130.3° |
| C11 | C12 | C13 | H1 | 180.0° | 179.7° |
| C12 | C11 | C16 | H10 | 178.0° | 180.0° |
| N07 | C08 | C01 | H7 | 180.0° | 179.4° |
| N07 | C08 | C01 | C02 | 1.1° | 0.5° |
| N07 | C08 | C01 | C09 | 179.0° | 179.7° |
| N04 | C02 | C01 | C08 | 0.1° | 0.2° |
| N04 | C02 | O03 | C01 | 179.2° | 179.9° |
| N04 | C02 | C01 | C09 | 178.0° | 180.0° |
| C15 | C16 | C11 | H10 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 179.6° | 180.0° |
| C16 | C15 | C14 | H9 | 179.5° | 179.9° |
| C08 | C01 | C02 | O03 | 179.3° | 179.7° |
| C08 | C01 | C02 | C09 | 177.9° | 179.8° |
| C08 | C01 | C09 | C10 | 123.2° | 75.3° |
| C08 | C01 | C09 | C20 | 56.6° | 104.7° |
| C01 | C08 | N07 | H5 | 177.9° | 179.8° |
| O03 | C02 | C01 | C09 | 2.8° | 0.1° |
| O03 | C02 | N04 | H6 | 0.7° | 0.1° |
| C02 | C01 | C09 | C10 | 54.6° | 105.0° |
| C02 | C01 | C09 | C20 | 125.7° | 75.0° |
| C01 | C02 | N04 | H6 | 179.9° | 180.0° |
| C02 | C01 | C08 | H7 | 178.9° | 180.0° |
| C16 | C11 | C10 | C09 | 124.6° | 130.0° |
| C16 | C11 | C10 | C17 | 54.9° | 49.7° |
| C11 | C16 | C15 | H2 | 178.3° | 180.0° |
| C16 | C11 | C12 | H8 | 178.9° | 180.0° |
| C11 | C10 | C09 | C01 | 0.6° | 0.3° |
| C11 | C10 | C09 | C17 | 179.5° | 179.7° |
| C11 | C10 | C09 | C20 | 179.2° | 179.7° |
| C11 | C10 | C17 | C18 | 178.2° | 179.7° |
| C11 | C10 | C17 | H3 | 1.7° | 0.3° |
| C10 | C11 | C12 | H8 | 1.2° | 0.0° |
| C10 | C11 | C16 | H10 | 0.3° | 0.0° |
| C01 | C09 | C10 | C20 | 179.8° | 180.0° |
| C01 | C09 | C10 | C17 | 178.9° | 180.0° |
| C01 | C09 | C20 | C19 | 180.0° | 180.0° |
| C01 | C09 | C20 | H4 | 0.0° | 0.1° |
| C09 | C01 | C08 | H7 | 1.0° | 0.3° |
| C09 | C10 | C17 | C18 | 2.2° | 0.0° |
| C10 | C09 | C20 | C19 | 0.2° | 0.0° |
| C09 | C10 | C17 | H3 | 177.8° | 180.0° |
| C10 | C09 | C20 | H4 | 179.8° | 179.9° |
| C17 | C10 | C09 | C20 | 1.3° | 0.0° |
| C10 | C17 | C18 | H3 | 180.0° | 180.0° |
| C10 | C17 | C18 | C19 | 2.0° | 0.0° |
| C10 | C17 | C18 | H11 | 178.0° | 180.0° |
| C09 | C20 | C19 | H4 | 180.0° | 179.9° |
| C09 | C20 | C19 | C18 | 0.0° | 0.0° |
| C09 | C20 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | H12 | 179.2° | 180.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H11 | 179.2° | 180.0° |
| C19 | C18 | C17 | H3 | 178.0° | 179.9° |
| C18 | C19 | C20 | H4 | 180.0° | 179.9° |
| H1 | C13 | C12 | H8 | 0.0° | 0.3° |
| H1 | C13 | C14 | H9 | 0.3° | 0.2° |
| H2 | C15 | C14 | H9 | 0.5° | 0.1° |
| H2 | C15 | C16 | H10 | 1.7° | 0.0° |
| H3 | C17 | C18 | H11 | 1.9° | 0.1° |
| H4 | C20 | C19 | H12 | 0.0° | 0.0° |
| H7 | C08 | N07 | H5 | 2.1° | 0.3° |
| H11 | C18 | C19 | H12 | 0.8° | 0.0° |
