KT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | sing | 1.36Å | 1.40Å | |
| C16 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.39Å | |
| C17 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | N07 | sing | 1.46Å | 1.45Å | |
| N07 | C06 | sing | 1.39Å | 1.45Å | |
| O23 | C04 | doub | 1.22Å | 1.19Å | |
| C06 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.54Å | |
| C04 | N03 | sing | 1.35Å | 1.44Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C22 | doub | 1.41Å | 1.40Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C02 | sing | 1.48Å | 1.53Å | |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C16 | 120.0° | 120.0° |
| O15 | C14 | C13 | 119.9° | 120.0° |
| C14 | O15 | H15 | 109.5° | 114.0° |
| C14 | C16 | C17 | 119.8° | 119.9° |
| C16 | C14 | C13 | 120.1° | 120.0° |
| C14 | C16 | H9 | 120.1° | 120.1° |
| C16 | C17 | O18 | 120.4° | 120.0° |
| C16 | C17 | C11 | 120.2° | 120.0° |
| C17 | C16 | H9 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C14 | C13 | H8 | 120.2° | 119.9° |
| O18 | C17 | C11 | 119.4° | 120.0° |
| C17 | O18 | H16 | 109.5° | 114.0° |
| C17 | C11 | C12 | 119.8° | 120.0° |
| C17 | C11 | C10 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C13 | C12 | H7 | 119.8° | 119.9° |
| C12 | C13 | H8 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C11 | C12 | H7 | 119.8° | 120.0° |
| C11 | C10 | C09 | 114.9° | 109.5° |
| C11 | C10 | H5 | 108.1° | 109.5° |
| C11 | C10 | H6 | 108.1° | 109.5° |
| C10 | C09 | C08 | 110.2° | 109.5° |
| C10 | C09 | H3 | 109.3° | 109.5° |
| C10 | C09 | H4 | 109.3° | 109.5° |
| C09 | C10 | H5 | 108.1° | 109.5° |
| C09 | C10 | H6 | 108.1° | 109.4° |
| C09 | C08 | N07 | 108.1° | 109.5° |
| C09 | C08 | H1 | 109.8° | 109.4° |
| C09 | C08 | H2 | 109.8° | 109.5° |
| C08 | C09 | H3 | 109.3° | 109.5° |
| C08 | C09 | H4 | 109.3° | 109.4° |
| C08 | N07 | C06 | 123.4° | 120.0° |
| N07 | C08 | H1 | 109.8° | 109.5° |
| N07 | C08 | H2 | 109.8° | 109.5° |
| C08 | N07 | H14 | 105.9° | 120.0° |
| N07 | C06 | C19 | 123.3° | 120.2° |
| N07 | C06 | C05 | 117.4° | 120.3° |
| C06 | N07 | H14 | 105.9° | 120.0° |
| O23 | C04 | C05 | 127.9° | 125.7° |
| O23 | C04 | N03 | 125.4° | 125.6° |
| C19 | C06 | C05 | 119.2° | 119.5° |
| C06 | C19 | C20 | 120.0° | 120.4° |
| C06 | C19 | H10 | 120.0° | 119.8° |
| C06 | C05 | C04 | 129.8° | 134.3° |
| C06 | C05 | C22 | 121.1° | 119.7° |
| C05 | C04 | N03 | 106.7° | 108.6° |
| C04 | C05 | C22 | 109.1° | 106.0° |
| C04 | N03 | C02 | 109.2° | 111.1° |
| C04 | N03 | H13 | 125.3° | 124.4° |
| C19 | C20 | C21 | 120.9° | 120.6° |
| C20 | C19 | H10 | 120.0° | 119.8° |
| C19 | C20 | H11 | 119.6° | 119.7° |
| C05 | C22 | C02 | 106.8° | 105.8° |
| C05 | C22 | C21 | 119.8° | 119.9° |
| N03 | C02 | C22 | 108.1° | 108.5° |
| N03 | C02 | O01 | 125.4° | 125.7° |
| C02 | N03 | H13 | 125.4° | 124.5° |
| C20 | C21 | C22 | 119.0° | 119.9° |
| C21 | C20 | H11 | 119.5° | 119.7° |
| C20 | C21 | H12 | 120.5° | 120.0° |
| C02 | C22 | C21 | 133.4° | 134.3° |
| C22 | C02 | O01 | 126.5° | 125.8° |
| C22 | C21 | H12 | 120.5° | 120.0° |
| H1 | C08 | H2 | 109.4° | 109.5° |
| H3 | C09 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C16 | C13 | 179.2° | 179.9° |
| O15 | C14 | C16 | C17 | 179.0° | 179.7° |
| O15 | C14 | C13 | C12 | 179.0° | 179.9° |
| O15 | C14 | C13 | H8 | 0.9° | 0.0° |
| O15 | C14 | C16 | H9 | 1.0° | 0.1° |
| C14 | C16 | C17 | H9 | 180.0° | 179.6° |
| C14 | C16 | C17 | O18 | 179.5° | 180.0° |
| C14 | C16 | C17 | C11 | 0.2° | 0.6° |
| C16 | C14 | C13 | C12 | 0.2° | 0.0° |
| C16 | C14 | C13 | H8 | 179.9° | 179.9° |
| C16 | C14 | O15 | H15 | 180.0° | 90.1° |
| C17 | C16 | C14 | C13 | 0.2° | 0.3° |
| C16 | C17 | O18 | C11 | 179.3° | 179.4° |
| C16 | C17 | C11 | C12 | 0.2° | 0.6° |
| C16 | C17 | C11 | C10 | 179.5° | 179.7° |
| C16 | C17 | O18 | H16 | 180.0° | 90.1° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C13 | C14 | C16 | H9 | 179.8° | 180.0° |
| C13 | C14 | O15 | H15 | 0.8° | 90.0° |
| O18 | C17 | C11 | C12 | 179.5° | 180.0° |
| O18 | C17 | C11 | C10 | 1.2° | 0.3° |
| O18 | C17 | C16 | H9 | 0.6° | 0.3° |
| C17 | C11 | C12 | C13 | 0.2° | 0.3° |
| C17 | C11 | C12 | C10 | 179.3° | 179.7° |
| C17 | C11 | C10 | C09 | 65.1° | 84.7° |
| C17 | C11 | C10 | H5 | 174.2° | 35.3° |
| C17 | C11 | C10 | H6 | 55.7° | 155.3° |
| C17 | C11 | C12 | H7 | 179.8° | 179.7° |
| C11 | C17 | C16 | H9 | 179.8° | 179.7° |
| C11 | C17 | O18 | H16 | 0.7° | 90.6° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| C12 | C11 | C10 | C09 | 115.6° | 95.0° |
| C12 | C11 | C10 | H5 | 5.2° | 145.0° |
| C12 | C11 | C10 | H6 | 123.6° | 25.0° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C11 | C10 | C09 | H5 | 120.8° | 120.0° |
| C11 | C10 | C09 | H6 | 120.8° | 120.0° |
| C11 | C10 | C09 | C08 | 171.2° | 180.0° |
| C11 | C10 | C09 | H3 | 68.7° | 60.0° |
| C11 | C10 | C09 | H4 | 51.1° | 60.0° |
| C11 | C10 | H5 | H6 | 117.5° | 120.0° |
| C10 | C11 | C12 | H7 | 0.5° | 0.0° |
| C10 | C09 | C08 | H3 | 120.1° | 120.1° |
| C10 | C09 | C08 | H4 | 120.1° | 120.0° |
| C10 | C09 | C08 | N07 | 71.6° | 180.0° |
| C10 | C09 | C08 | H1 | 48.2° | 60.1° |
| C10 | C09 | C08 | H2 | 168.6° | 60.0° |
| C10 | C09 | H3 | H4 | 119.7° | 120.0° |
| C09 | C10 | H5 | H6 | 117.5° | 119.9° |
| C09 | C08 | N07 | H1 | 119.8° | 119.9° |
| C09 | C08 | N07 | H2 | 119.8° | 120.0° |
| C09 | C08 | N07 | C06 | 174.2° | 180.0° |
| C09 | C08 | H1 | H2 | 120.6° | 120.0° |
| C08 | C09 | H3 | H4 | 119.7° | 120.0° |
| C08 | C09 | C10 | H5 | 50.4° | 60.0° |
| C08 | C09 | C10 | H6 | 68.0° | 60.0° |
| C09 | C08 | N07 | H14 | 63.9° | 0.1° |
| C08 | N07 | C06 | H14 | 121.9° | 179.9° |
| C08 | N07 | C06 | C19 | 13.3° | 0.0° |
| C08 | N07 | C06 | C05 | 167.9° | 180.0° |
| N07 | C08 | H1 | H2 | 120.6° | 120.0° |
| N07 | C08 | C09 | H3 | 168.3° | 60.0° |
| N07 | C08 | C09 | H4 | 48.5° | 60.0° |
| N07 | C06 | C19 | C05 | 178.8° | 179.9° |
| N07 | C06 | C05 | C04 | 1.4° | 0.1° |
| N07 | C06 | C19 | C20 | 179.1° | 180.0° |
| N07 | C06 | C05 | C22 | 179.8° | 180.0° |
| C06 | N07 | C08 | H1 | 54.4° | 60.1° |
| C06 | N07 | C08 | H2 | 66.0° | 60.0° |
| N07 | C06 | C19 | H10 | 0.9° | 0.1° |
| O23 | C04 | C05 | C06 | 0.4° | 0.1° |
| O23 | C04 | C05 | N03 | 179.4° | 179.9° |
| O23 | C04 | C05 | C22 | 179.3° | 180.0° |
| O23 | C04 | N03 | C02 | 178.7° | 179.9° |
| O23 | C04 | N03 | H13 | 1.4° | 0.0° |
| C19 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | C19 | C20 | H10 | 180.0° | 180.0° |
| C19 | C06 | C05 | C22 | 0.9° | 0.0° |
| C06 | C19 | C20 | C21 | 0.7° | 0.1° |
| C06 | C19 | C20 | H11 | 179.2° | 180.0° |
| C19 | C06 | N07 | H14 | 108.6° | 180.0° |
| C06 | C05 | C04 | C22 | 178.9° | 180.0° |
| C06 | C05 | C04 | N03 | 179.8° | 180.0° |
| C05 | C06 | C19 | C20 | 0.3° | 0.0° |
| C06 | C05 | C22 | C02 | 179.2° | 179.9° |
| C06 | C05 | C22 | C21 | 0.5° | 0.1° |
| C05 | C06 | C19 | H10 | 179.7° | 180.0° |
| C05 | C06 | N07 | H14 | 70.2° | 0.1° |
| C05 | C04 | N03 | C02 | 1.9° | 0.2° |
| C04 | C05 | C22 | C02 | 0.1° | 0.1° |
| C04 | C05 | C22 | C21 | 179.5° | 179.9° |
| C05 | C04 | N03 | H13 | 178.0° | 179.9° |
| N03 | C04 | C05 | C22 | 1.3° | 0.0° |
| C04 | N03 | C02 | H13 | 180.0° | 179.9° |
| C04 | N03 | C02 | C22 | 1.9° | 0.3° |
| C04 | N03 | C02 | O01 | 179.4° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.2° | 0.3° |
| C19 | C20 | C21 | H12 | 178.8° | 180.0° |
| C05 | C22 | C02 | N03 | 1.0° | 0.2° |
| C05 | C22 | C21 | C20 | 0.6° | 0.3° |
| C05 | C22 | C02 | C21 | 179.6° | 180.0° |
| C05 | C22 | C02 | O01 | 179.8° | 180.0° |
| C05 | C22 | C21 | H12 | 179.5° | 180.0° |
| N03 | C02 | C22 | O01 | 178.7° | 179.7° |
| N03 | C02 | C22 | C21 | 179.3° | 179.8° |
| C20 | C21 | C22 | C02 | 179.9° | 179.7° |
| C20 | C21 | C22 | H12 | 180.0° | 179.7° |
| C21 | C20 | C19 | H10 | 179.3° | 179.9° |
| C02 | C22 | C21 | H12 | 0.1° | 0.0° |
| C22 | C02 | N03 | H13 | 178.1° | 179.9° |
| C21 | C22 | C02 | O01 | 0.6° | 0.0° |
| C22 | C21 | C20 | H11 | 178.8° | 179.9° |
| O01 | C02 | N03 | H13 | 0.6° | 0.1° |
| H1 | C08 | C09 | H3 | 71.9° | 60.0° |
| H1 | C08 | C09 | H4 | 168.3° | 180.0° |
| H1 | C08 | N07 | H14 | 176.3° | 120.0° |
| H2 | C08 | C09 | H3 | 48.5° | 180.0° |
| H2 | C08 | C09 | H4 | 71.3° | 60.0° |
| H2 | C08 | N07 | H14 | 55.9° | 119.9° |
| H3 | C09 | C10 | H5 | 170.5° | 180.0° |
| H3 | C09 | C10 | H6 | 52.1° | 60.1° |
| H4 | C09 | C10 | H5 | 69.7° | 60.0° |
| H4 | C09 | C10 | H6 | 171.8° | 180.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.1° |
| H10 | C19 | C20 | H11 | 0.7° | 0.0° |
| H11 | C20 | C21 | H12 | 1.2° | 0.1° |
