KYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.42Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C04 | N05 | sing | 1.38Å | 1.37Å | |
| C13 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C02 | sing | 1.48Å | 1.47Å | |
| C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.36Å | |
| N05 | C06 | sing | 1.34Å | 1.31Å | |
| N01 | C06 | sing | 1.33Å | 1.37Å | |
| C06 | O07 | doub | 1.22Å | 1.28Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 118.7° | 120.7° |
| C10 | C09 | C08 | 117.6° | 120.7° |
| C09 | C10 | H1 | 120.7° | 119.7° |
| C10 | C09 | H6 | 121.2° | 119.6° |
| C10 | C11 | C03 | 122.3° | 119.6° |
| C11 | C10 | H1 | 120.6° | 119.6° |
| C10 | C11 | H7 | 118.9° | 120.2° |
| C09 | C08 | C04 | 124.6° | 119.5° |
| C09 | C08 | H5 | 117.7° | 120.2° |
| C08 | C09 | H6 | 121.2° | 119.6° |
| C11 | C03 | C04 | 118.5° | 119.9° |
| C11 | C03 | C02 | 124.3° | 121.9° |
| C03 | C11 | H7 | 118.9° | 120.2° |
| C08 | C04 | C03 | 118.2° | 119.6° |
| C08 | C04 | N05 | 122.9° | 121.9° |
| C04 | C08 | H5 | 117.7° | 120.3° |
| C04 | C03 | C02 | 117.0° | 118.2° |
| C03 | C04 | N05 | 118.9° | 118.5° |
| C03 | C02 | C12 | 122.9° | 120.8° |
| C03 | C02 | N01 | 120.3° | 118.4° |
| C13 | C14 | C15 | 123.0° | 120.2° |
| C14 | C13 | C12 | 118.3° | 119.8° |
| C14 | C13 | H2 | 120.8° | 120.1° |
| C13 | C14 | H8 | 118.5° | 119.9° |
| C14 | C15 | C18 | 115.7° | 119.9° |
| C14 | C15 | C16 | 119.7° | 120.3° |
| C15 | C14 | H8 | 118.5° | 119.9° |
| C18 | C15 | C16 | 124.6° | 119.8° |
| C15 | C18 | H10 | 109.5° | 109.5° |
| C15 | C18 | H11 | 109.5° | 109.5° |
| C15 | C18 | H12 | 109.5° | 109.5° |
| C04 | N05 | C06 | 124.6° | 120.2° |
| C04 | N05 | H4 | 117.7° | 119.9° |
| C13 | C12 | C02 | 118.4° | 120.1° |
| C13 | C12 | C17 | 120.1° | 119.7° |
| C12 | C13 | H2 | 120.8° | 120.1° |
| C15 | C16 | C17 | 118.1° | 120.2° |
| C15 | C16 | H9 | 120.9° | 119.9° |
| C02 | C12 | C17 | 121.5° | 120.2° |
| C12 | C02 | N01 | 116.8° | 120.8° |
| C12 | C17 | C16 | 120.5° | 119.8° |
| C12 | C17 | H3 | 119.7° | 120.1° |
| C16 | C17 | H3 | 119.8° | 120.1° |
| C17 | C16 | H9 | 120.9° | 119.9° |
| C02 | N01 | C06 | 120.9° | 121.8° |
| N05 | C06 | N01 | 118.3° | 122.9° |
| N05 | C06 | O07 | 126.5° | 118.5° |
| C06 | N05 | H4 | 117.7° | 119.9° |
| N01 | C06 | O07 | 115.1° | 118.5° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H10 | C18 | H12 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | C03 | 2.3° | 0.0° |
| C10 | C09 | C08 | C04 | 1.7° | 0.0° |
| C10 | C09 | C08 | H5 | 178.3° | 179.9° |
| C09 | C10 | C11 | H7 | 177.7° | 180.0° |
| C11 | C10 | C09 | C08 | 1.5° | 0.0° |
| C10 | C11 | C03 | H7 | 180.0° | 180.0° |
| C10 | C11 | C03 | C04 | 0.2° | 0.0° |
| C10 | C11 | C03 | C02 | 175.4° | 180.0° |
| C11 | C10 | C09 | H6 | 178.5° | 180.0° |
| C09 | C08 | C04 | H5 | 180.0° | 179.9° |
| C09 | C08 | C04 | C03 | 4.1° | 0.0° |
| C09 | C08 | C04 | N05 | 177.3° | 180.0° |
| C08 | C09 | C10 | H1 | 178.5° | 179.7° |
| C11 | C03 | C04 | C08 | 3.2° | 0.1° |
| C11 | C03 | C04 | C02 | 175.6° | 180.0° |
| C11 | C03 | C04 | N05 | 178.1° | 180.0° |
| C11 | C03 | C02 | C12 | 1.4° | 0.1° |
| C11 | C03 | C02 | N01 | 177.4° | 179.9° |
| C03 | C11 | C10 | H1 | 177.7° | 179.7° |
| C08 | C04 | C03 | N05 | 178.7° | 179.9° |
| C08 | C04 | C03 | C02 | 178.8° | 180.0° |
| C08 | C04 | N05 | C06 | 179.0° | 179.9° |
| C08 | C04 | N05 | H4 | 1.0° | 0.0° |
| C04 | C08 | C09 | H6 | 178.3° | 180.0° |
| C04 | C03 | C02 | C12 | 176.7° | 180.0° |
| C04 | C03 | C02 | N01 | 2.1° | 0.1° |
| C03 | C04 | N05 | C06 | 2.3° | 0.0° |
| C03 | C04 | N05 | H4 | 177.7° | 180.0° |
| C03 | C04 | C08 | H5 | 175.9° | 179.9° |
| C04 | C03 | C11 | H7 | 179.9° | 179.9° |
| C02 | C03 | C04 | N05 | 2.5° | 0.0° |
| C03 | C02 | C12 | C13 | 127.4° | 39.7° |
| C03 | C02 | C12 | N01 | 178.9° | 179.9° |
| C03 | C02 | C12 | C17 | 53.6° | 140.3° |
| C03 | C02 | N01 | C06 | 1.4° | 0.1° |
| C02 | C03 | C11 | H7 | 4.6° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C18 | 175.9° | 179.7° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 4.3° | 0.0° |
| C14 | C13 | C12 | C02 | 179.2° | 179.7° |
| C14 | C13 | C12 | C17 | 1.8° | 0.2° |
| C14 | C15 | C18 | C16 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 4.8° | 0.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.2° |
| C15 | C14 | C13 | H2 | 175.2° | 179.7° |
| C14 | C15 | C16 | H9 | 179.3° | 179.9° |
| C14 | C15 | C18 | H10 | 89.9° | 89.7° |
| C14 | C15 | C18 | H11 | 150.1° | 30.3° |
| C14 | C15 | C18 | H12 | 30.1° | 150.3° |
| C18 | C15 | C16 | C17 | 179.5° | 180.0° |
| C18 | C15 | C14 | H8 | 4.1° | 0.3° |
| C18 | C15 | C16 | H9 | 0.6° | 0.2° |
| C15 | C18 | H10 | H11 | 120.0° | 120.0° |
| C15 | C18 | H10 | H12 | 120.0° | 120.1° |
| C15 | C18 | H11 | H12 | 120.0° | 120.0° |
| C04 | N05 | C06 | H4 | 180.0° | 179.9° |
| C04 | N05 | C06 | N01 | 1.6° | 0.0° |
| C04 | N05 | C06 | O07 | 178.2° | 179.9° |
| N05 | C04 | C08 | H5 | 2.8° | 0.1° |
| C13 | C12 | C02 | C17 | 179.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.5° | 0.5° |
| C13 | C12 | C02 | N01 | 51.4° | 140.2° |
| C13 | C12 | C17 | H3 | 178.5° | 180.0° |
| C12 | C13 | C14 | H8 | 175.1° | 179.9° |
| C15 | C16 | C17 | C12 | 2.1° | 0.5° |
| C15 | C16 | C17 | H9 | 180.0° | 179.8° |
| C15 | C16 | C17 | H3 | 177.9° | 180.0° |
| C16 | C15 | C14 | H8 | 175.7° | 180.0° |
| C16 | C15 | C18 | H10 | 89.9° | 90.0° |
| C16 | C15 | C18 | H11 | 30.1° | 150.0° |
| C16 | C15 | C18 | H12 | 150.1° | 30.0° |
| C02 | C12 | C17 | C16 | 177.4° | 179.5° |
| C12 | C02 | N01 | C06 | 177.5° | 180.0° |
| C02 | C12 | C13 | H2 | 0.8° | 0.0° |
| C02 | C12 | C17 | H3 | 2.6° | 0.0° |
| C12 | C17 | C16 | H3 | 180.0° | 179.5° |
| C17 | C12 | C02 | N01 | 127.5° | 39.8° |
| C17 | C12 | C13 | H2 | 178.2° | 180.0° |
| C12 | C17 | C16 | H9 | 177.9° | 179.7° |
| C02 | N01 | C06 | N05 | 1.1° | 0.1° |
| C02 | N01 | C06 | O07 | 178.1° | 180.0° |
| N05 | C06 | N01 | O07 | 177.0° | 179.9° |
| N01 | C06 | N05 | H4 | 178.4° | 179.9° |
| O07 | C06 | N05 | H4 | 1.8° | 0.0° |
| H1 | C10 | C09 | H6 | 1.6° | 0.3° |
| H1 | C10 | C11 | H7 | 2.3° | 0.2° |
| H2 | C13 | C14 | H8 | 4.9° | 0.3° |
| H3 | C17 | C16 | H9 | 2.1° | 0.2° |
| H5 | C08 | C09 | H6 | 1.7° | 0.1° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
