KTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | sing | 1.36Å | 1.41Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C06 | sing | 1.39Å | 1.46Å | |
| O22 | C04 | doub | 1.22Å | 1.20Å | |
| C06 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.54Å | |
| C04 | N03 | sing | 1.35Å | 1.45Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C02 | sing | 1.48Å | 1.53Å | |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C13 | 119.9° | 120.0° |
| O15 | C14 | C16 | 119.9° | 120.1° |
| C14 | O15 | H16 | 109.5° | 114.0° |
| C13 | C14 | C16 | 120.2° | 119.9° |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C14 | C13 | H4 | 120.2° | 120.0° |
| C14 | C16 | C17 | 119.7° | 119.9° |
| C14 | C16 | H5 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C13 | C12 | H3 | 119.8° | 120.0° |
| C12 | C13 | H4 | 120.1° | 120.1° |
| C16 | C17 | C11 | 120.5° | 120.1° |
| C17 | C16 | H5 | 120.2° | 120.0° |
| C16 | C17 | H6 | 119.8° | 119.9° |
| C12 | C11 | C17 | 119.5° | 120.1° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C11 | C12 | H3 | 119.8° | 120.0° |
| C17 | C11 | C10 | 119.9° | 120.0° |
| C11 | C17 | H6 | 119.8° | 120.0° |
| C11 | C10 | C09 | 114.7° | 109.5° |
| C11 | C10 | H1 | 108.2° | 109.4° |
| C11 | C10 | H2 | 108.1° | 109.5° |
| C10 | C09 | C08 | 111.9° | 109.5° |
| C09 | C10 | H1 | 108.1° | 109.5° |
| C09 | C10 | H2 | 108.2° | 109.5° |
| C10 | C09 | H12 | 108.9° | 109.5° |
| C10 | C09 | H13 | 108.9° | 109.5° |
| C09 | C08 | N07 | 107.8° | 109.5° |
| C09 | C08 | H10 | 109.9° | 109.5° |
| C09 | C08 | H11 | 109.9° | 109.5° |
| C08 | C09 | H12 | 108.9° | 109.5° |
| C08 | C09 | H13 | 108.9° | 109.4° |
| C08 | N07 | C06 | 125.3° | 120.0° |
| N07 | C08 | H10 | 109.9° | 109.5° |
| N07 | C08 | H11 | 109.9° | 109.4° |
| C08 | N07 | H15 | 105.4° | 120.0° |
| N07 | C06 | C18 | 124.3° | 120.3° |
| N07 | C06 | C05 | 116.4° | 120.2° |
| C06 | N07 | H15 | 105.4° | 120.0° |
| O22 | C04 | C05 | 127.9° | 125.7° |
| O22 | C04 | N03 | 125.9° | 125.6° |
| C18 | C06 | C05 | 119.3° | 119.5° |
| C06 | C18 | C19 | 120.7° | 120.4° |
| C06 | C18 | H7 | 119.6° | 119.8° |
| C06 | C05 | C04 | 130.6° | 134.4° |
| C06 | C05 | C21 | 120.3° | 119.7° |
| C05 | C04 | N03 | 106.2° | 108.7° |
| C04 | C05 | C21 | 109.1° | 105.9° |
| C04 | N03 | C02 | 109.5° | 111.0° |
| C04 | N03 | H14 | 125.2° | 124.4° |
| C18 | C19 | C20 | 120.1° | 120.6° |
| C19 | C18 | H7 | 119.6° | 119.8° |
| C18 | C19 | H8 | 120.0° | 119.7° |
| C05 | C21 | C02 | 107.5° | 105.8° |
| C05 | C21 | C20 | 120.6° | 119.9° |
| N03 | C02 | C21 | 107.6° | 108.5° |
| N03 | C02 | O01 | 126.0° | 125.7° |
| C02 | N03 | H14 | 125.3° | 124.5° |
| C19 | C20 | C21 | 119.1° | 119.9° |
| C20 | C19 | H8 | 120.0° | 119.7° |
| C19 | C20 | H9 | 120.5° | 120.0° |
| C02 | C21 | C20 | 131.9° | 134.3° |
| C21 | C02 | O01 | 126.3° | 125.8° |
| C21 | C20 | H9 | 120.5° | 120.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C13 | C16 | 179.8° | 180.0° |
| O15 | C14 | C13 | C12 | 179.8° | 180.0° |
| O15 | C14 | C16 | C17 | 179.8° | 179.8° |
| O15 | C14 | C13 | H4 | 0.2° | 0.0° |
| O15 | C14 | C16 | H5 | 0.2° | 0.1° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C14 | C16 | C17 | 0.1° | 0.2° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H3 | 179.8° | 180.0° |
| C13 | C14 | C16 | H5 | 179.9° | 180.0° |
| C13 | C14 | O15 | H16 | 180.0° | 90.0° |
| C16 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C16 | C17 | H5 | 180.0° | 179.8° |
| C14 | C16 | C17 | C11 | 0.3° | 0.5° |
| C16 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C16 | C17 | H6 | 179.7° | 180.0° |
| C16 | C14 | O15 | H16 | 0.2° | 90.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 0.4° | 0.3° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C16 | C17 | C11 | C12 | 0.5° | 0.5° |
| C16 | C17 | C11 | H6 | 180.0° | 179.5° |
| C16 | C17 | C11 | C10 | 179.9° | 179.8° |
| C12 | C11 | C17 | C10 | 179.4° | 179.7° |
| C12 | C11 | C10 | C09 | 75.3° | 90.0° |
| C12 | C11 | C10 | H1 | 164.0° | 150.0° |
| C12 | C11 | C10 | H2 | 45.5° | 30.0° |
| C11 | C12 | C13 | H4 | 179.8° | 180.0° |
| C12 | C11 | C17 | H6 | 179.5° | 180.0° |
| C17 | C11 | C10 | C09 | 105.3° | 90.3° |
| C17 | C11 | C10 | H1 | 15.4° | 29.7° |
| C17 | C11 | C10 | H2 | 133.9° | 149.7° |
| C17 | C11 | C12 | H3 | 179.5° | 179.7° |
| C11 | C17 | C16 | H5 | 179.7° | 179.7° |
| C11 | C10 | C09 | H1 | 120.8° | 119.9° |
| C11 | C10 | C09 | H2 | 120.8° | 120.0° |
| C11 | C10 | C09 | C08 | 175.4° | 180.0° |
| C11 | C10 | H1 | H2 | 117.6° | 120.0° |
| C10 | C11 | C12 | H3 | 0.1° | 0.0° |
| C10 | C11 | C17 | H6 | 0.1° | 0.3° |
| C11 | C10 | C09 | H12 | 64.2° | 60.0° |
| C11 | C10 | C09 | H13 | 55.1° | 60.0° |
| C10 | C09 | C08 | H12 | 120.4° | 120.1° |
| C10 | C09 | C08 | H13 | 120.4° | 120.0° |
| C10 | C09 | C08 | N07 | 76.7° | 180.0° |
| C09 | C10 | H1 | H2 | 117.6° | 120.0° |
| C10 | C09 | C08 | H10 | 43.0° | 60.0° |
| C10 | C09 | C08 | H11 | 163.5° | 60.0° |
| C10 | C09 | H12 | H13 | 118.9° | 120.0° |
| C09 | C08 | N07 | H10 | 119.7° | 120.0° |
| C09 | C08 | N07 | H11 | 119.8° | 120.0° |
| C09 | C08 | N07 | C06 | 176.0° | 180.0° |
| C08 | C09 | C10 | H1 | 54.7° | 60.0° |
| C08 | C09 | C10 | H2 | 63.8° | 60.0° |
| C09 | C08 | H10 | H11 | 120.8° | 120.0° |
| C08 | C09 | H12 | H13 | 118.9° | 119.9° |
| C09 | C08 | N07 | H15 | 61.9° | 0.0° |
| C08 | N07 | C06 | H15 | 122.1° | 180.0° |
| C08 | N07 | C06 | C18 | 11.0° | 0.0° |
| C08 | N07 | C06 | C05 | 169.2° | 179.5° |
| N07 | C08 | H10 | H11 | 120.8° | 119.9° |
| N07 | C08 | C09 | H12 | 162.9° | 59.9° |
| N07 | C08 | C09 | H13 | 43.6° | 60.0° |
| N07 | C06 | C18 | C05 | 179.8° | 179.5° |
| N07 | C06 | C05 | C04 | 0.2° | 0.4° |
| N07 | C06 | C18 | C19 | 179.4° | 180.0° |
| N07 | C06 | C05 | C21 | 179.2° | 180.0° |
| N07 | C06 | C18 | H7 | 0.6° | 0.3° |
| C06 | N07 | C08 | H10 | 56.2° | 60.0° |
| C06 | N07 | C08 | H11 | 64.3° | 60.0° |
| O22 | C04 | C05 | C06 | 0.5° | 0.3° |
| O22 | C04 | C05 | N03 | 179.7° | 180.0° |
| O22 | C04 | C05 | C21 | 180.0° | 180.0° |
| O22 | C04 | N03 | C02 | 179.3° | 180.0° |
| O22 | C04 | N03 | H14 | 0.7° | 0.1° |
| C18 | C06 | C05 | C04 | 179.9° | 179.9° |
| C06 | C18 | C19 | H7 | 180.0° | 179.7° |
| C18 | C06 | C05 | C21 | 0.6° | 0.6° |
| C06 | C18 | C19 | C20 | 0.6° | 0.3° |
| C06 | C18 | C19 | H8 | 179.5° | 179.8° |
| C18 | C06 | N07 | H15 | 111.1° | 180.0° |
| C06 | C05 | C04 | C21 | 179.5° | 179.6° |
| C06 | C05 | C04 | N03 | 179.8° | 179.7° |
| C05 | C06 | C18 | C19 | 0.4° | 0.6° |
| C06 | C05 | C21 | C02 | 179.6° | 179.7° |
| C06 | C05 | C21 | C20 | 0.9° | 0.3° |
| C05 | C06 | C18 | H7 | 179.6° | 179.8° |
| C05 | C06 | N07 | H15 | 68.7° | 0.6° |
| C05 | C04 | N03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C21 | C02 | 0.8° | 0.1° |
| C04 | C05 | C21 | C20 | 179.5° | 180.0° |
| C05 | C04 | N03 | H14 | 179.6° | 179.9° |
| N03 | C04 | C05 | C21 | 0.3° | 0.0° |
| C04 | N03 | C02 | H14 | 180.0° | 179.9° |
| C04 | N03 | C02 | C21 | 0.9° | 0.0° |
| C04 | N03 | C02 | O01 | 179.6° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.9° | 0.1° |
| C18 | C19 | C20 | H9 | 179.1° | 180.0° |
| C05 | C21 | C02 | N03 | 1.1° | 0.1° |
| C05 | C21 | C20 | C19 | 1.1° | 0.1° |
| C05 | C21 | C02 | C20 | 178.5° | 179.9° |
| C05 | C21 | C02 | O01 | 179.5° | 180.0° |
| C05 | C21 | C20 | H9 | 178.9° | 180.0° |
| N03 | C02 | C21 | O01 | 179.4° | 180.0° |
| N03 | C02 | C21 | C20 | 179.5° | 180.0° |
| C19 | C20 | C21 | C02 | 179.4° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 179.4° | 180.0° |
| C02 | C21 | C20 | H9 | 0.6° | 0.1° |
| C21 | C02 | N03 | H14 | 179.1° | 180.0° |
| C20 | C21 | C02 | O01 | 1.0° | 0.1° |
| C21 | C20 | C19 | H8 | 179.2° | 180.0° |
| O01 | C02 | N03 | H14 | 0.4° | 0.1° |
| H1 | C10 | C09 | H12 | 175.0° | 179.9° |
| H1 | C10 | C09 | H13 | 65.7° | 59.9° |
| H2 | C10 | C09 | H12 | 56.6° | 60.0° |
| H2 | C10 | C09 | H13 | 175.9° | 180.0° |
| H3 | C12 | C13 | H4 | 0.2° | 0.0° |
| H5 | C16 | C17 | H6 | 0.3° | 0.2° |
| H7 | C18 | C19 | H8 | 0.5° | 0.1° |
| H8 | C19 | C20 | H9 | 0.8° | 0.0° |
| H10 | C08 | C09 | H12 | 77.4° | 179.9° |
| H10 | C08 | C09 | H13 | 163.4° | 60.0° |
| H10 | C08 | N07 | H15 | 178.3° | 120.1° |
| H11 | C08 | C09 | H12 | 43.2° | 60.0° |
| H11 | C08 | C09 | H13 | 76.1° | 180.0° |
| H11 | C08 | N07 | H15 | 57.8° | 120.0° |
