KTM
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 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | N07 | sing | 1.47Å | 1.46Å | |
| O20 | C04 | doub | 1.21Å | 1.20Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.39Å | 1.46Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.35Å | 1.45Å | |
| C04 | C05 | sing | 1.47Å | 1.55Å | |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C05 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C19 | sing | 1.48Å | 1.54Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N07 | H11 | sing | 0.97Å | 1.00Å | |
| O15 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C13 | 120.4° | 120.1° |
| O15 | C14 | C09 | 120.1° | 120.0° |
| C14 | O15 | H12 | 109.5° | 113.9° |
| C13 | C14 | C09 | 119.5° | 119.9° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H5 | 120.1° | 120.0° |
| C14 | C09 | C08 | 119.5° | 120.1° |
| C14 | C09 | C10 | 120.7° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C12 | C13 | H5 | 120.1° | 120.1° |
| C13 | C12 | H9 | 119.8° | 120.0° |
| C09 | C08 | N07 | 106.2° | 109.4° |
| C08 | C09 | C10 | 119.8° | 120.0° |
| C09 | C08 | H6 | 110.3° | 109.5° |
| C09 | C08 | H7 | 110.3° | 109.4° |
| C08 | N07 | C06 | 124.4° | 120.0° |
| N07 | C08 | H6 | 110.3° | 109.5° |
| N07 | C08 | H7 | 110.3° | 109.4° |
| C08 | N07 | H11 | 105.6° | 120.0° |
| O20 | C04 | N03 | 125.3° | 125.6° |
| O20 | C04 | C05 | 127.8° | 125.7° |
| C09 | C10 | C11 | 119.6° | 120.0° |
| C09 | C10 | H4 | 120.2° | 120.0° |
| N07 | C06 | C05 | 118.2° | 120.2° |
| N07 | C06 | C16 | 122.4° | 120.3° |
| C06 | N07 | H11 | 105.6° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H8 | 120.0° | 119.9° |
| C11 | C12 | H9 | 119.8° | 119.9° |
| N03 | C04 | C05 | 106.9° | 108.7° |
| C04 | N03 | C02 | 109.5° | 111.1° |
| C04 | N03 | H10 | 125.3° | 124.5° |
| C04 | C05 | C06 | 131.1° | 134.3° |
| C04 | C05 | C19 | 108.2° | 106.0° |
| C05 | C06 | C16 | 119.4° | 119.5° |
| C06 | C05 | C19 | 120.7° | 119.7° |
| C06 | C16 | C17 | 119.7° | 120.4° |
| C06 | C16 | H3 | 120.1° | 119.8° |
| N03 | C02 | C19 | 107.5° | 108.5° |
| N03 | C02 | O01 | 125.0° | 125.8° |
| C02 | N03 | H10 | 125.3° | 124.5° |
| C05 | C19 | C02 | 108.0° | 105.8° |
| C05 | C19 | C18 | 119.7° | 119.9° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.6° |
| C16 | C17 | H2 | 119.6° | 119.7° |
| C17 | C16 | H3 | 120.2° | 119.8° |
| C19 | C02 | O01 | 127.5° | 125.8° |
| C02 | C19 | C18 | 132.3° | 134.3° |
| C19 | C18 | C17 | 119.5° | 119.9° |
| C19 | C18 | H1 | 120.3° | 120.1° |
| C17 | C18 | H1 | 120.2° | 120.0° |
| C18 | C17 | H2 | 119.5° | 119.7° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C13 | C09 | 179.8° | 179.7° |
| O15 | C14 | C13 | C12 | 179.6° | 179.7° |
| O15 | C14 | C09 | C08 | 0.7° | 0.3° |
| O15 | C14 | C09 | C10 | 179.2° | 179.7° |
| O15 | C14 | C13 | H5 | 0.4° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C09 | C08 | 179.5° | 180.0° |
| C13 | C14 | C09 | C10 | 1.0° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| C13 | C14 | O15 | H12 | 180.0° | 90.0° |
| C09 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C09 | C08 | C10 | 178.5° | 180.0° |
| C14 | C09 | C08 | N07 | 84.0° | 80.0° |
| C14 | C09 | C10 | C11 | 1.0° | 0.0° |
| C14 | C09 | C10 | H4 | 179.0° | 180.0° |
| C09 | C14 | C13 | H5 | 179.4° | 180.0° |
| C14 | C09 | C08 | H6 | 35.5° | 160.0° |
| C14 | C09 | C08 | H7 | 156.5° | 40.0° |
| C09 | C14 | O15 | H12 | 0.2° | 90.3° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H8 | 179.8° | 180.0° |
| C09 | C08 | N07 | H6 | 119.5° | 120.1° |
| C09 | C08 | N07 | H7 | 119.5° | 119.9° |
| C09 | C08 | N07 | C06 | 147.3° | 179.9° |
| C08 | C09 | C10 | C11 | 179.5° | 180.0° |
| C08 | C09 | C10 | H4 | 0.5° | 0.0° |
| C09 | C08 | H6 | H7 | 121.5° | 120.0° |
| C09 | C08 | N07 | H11 | 25.4° | 0.1° |
| N07 | C08 | C09 | C10 | 94.5° | 100.0° |
| C08 | N07 | C06 | H11 | 122.0° | 180.0° |
| C08 | N07 | C06 | C05 | 169.6° | 180.0° |
| C08 | N07 | C06 | C16 | 9.9° | 0.2° |
| N07 | C08 | H6 | H7 | 121.5° | 120.0° |
| O20 | C04 | N03 | C05 | 179.9° | 179.9° |
| O20 | C04 | C05 | C06 | 0.1° | 0.6° |
| O20 | C04 | N03 | C02 | 179.6° | 180.0° |
| O20 | C04 | C05 | C19 | 179.9° | 179.8° |
| O20 | C04 | N03 | H10 | 0.4° | 0.1° |
| C09 | C10 | C11 | C12 | 0.6° | 0.0° |
| C09 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | H6 | 146.0° | 20.0° |
| C10 | C09 | C08 | H7 | 25.0° | 140.0° |
| C09 | C10 | C11 | H8 | 179.4° | 180.0° |
| N07 | C06 | C05 | C04 | 0.0° | 0.0° |
| N07 | C06 | C05 | C16 | 179.6° | 179.9° |
| N07 | C06 | C05 | C19 | 179.9° | 179.2° |
| N07 | C06 | C16 | C17 | 179.8° | 179.6° |
| N07 | C06 | C16 | H3 | 0.2° | 0.5° |
| C06 | N07 | C08 | H6 | 93.1° | 60.0° |
| C06 | N07 | C08 | H7 | 27.9° | 60.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 179.4° | 180.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| N03 | C04 | C05 | C06 | 179.8° | 179.4° |
| C04 | N03 | C02 | H10 | 180.0° | 179.9° |
| N03 | C04 | C05 | C19 | 0.2° | 0.1° |
| C04 | N03 | C02 | C19 | 0.6° | 0.2° |
| C04 | N03 | C02 | O01 | 179.4° | 179.7° |
| C04 | C05 | C06 | C19 | 180.0° | 179.2° |
| C04 | C05 | C06 | C16 | 179.6° | 179.8° |
| C05 | C04 | N03 | C02 | 0.5° | 0.0° |
| C04 | C05 | C19 | C02 | 0.1° | 0.2° |
| C04 | C05 | C19 | C18 | 179.6° | 179.9° |
| C05 | C04 | N03 | H10 | 179.5° | 180.0° |
| C05 | C06 | C16 | C17 | 0.3° | 0.3° |
| C06 | C05 | C19 | C02 | 179.9° | 179.6° |
| C06 | C05 | C19 | C18 | 0.3° | 0.7° |
| C05 | C06 | C16 | H3 | 179.7° | 179.7° |
| C05 | C06 | N07 | H11 | 68.4° | 0.0° |
| C16 | C06 | C05 | C19 | 0.4° | 0.6° |
| C06 | C16 | C17 | H3 | 180.0° | 180.0° |
| C06 | C16 | C17 | C18 | 0.2° | 0.0° |
| C06 | C16 | C17 | H2 | 179.8° | 180.0° |
| C16 | C06 | N07 | H11 | 112.1° | 179.8° |
| N03 | C02 | C19 | C05 | 0.4° | 0.3° |
| N03 | C02 | C19 | O01 | 180.0° | 179.9° |
| N03 | C02 | C19 | C18 | 179.9° | 179.9° |
| C05 | C19 | C02 | C18 | 179.4° | 179.6° |
| C05 | C19 | C02 | O01 | 179.6° | 179.7° |
| C05 | C19 | C18 | C17 | 0.2° | 0.4° |
| C05 | C19 | C18 | H1 | 179.8° | 179.7° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H1 | 179.9° | 179.9° |
| C02 | C19 | C18 | C17 | 179.6° | 180.0° |
| C02 | C19 | C18 | H1 | 0.4° | 0.1° |
| C19 | C02 | N03 | H10 | 179.4° | 179.9° |
| O01 | C02 | C19 | C18 | 0.1° | 0.0° |
| O01 | C02 | N03 | H10 | 0.6° | 0.2° |
| C19 | C18 | C17 | H1 | 180.0° | 179.9° |
| C19 | C18 | C17 | H2 | 179.9° | 179.9° |
| C18 | C17 | C16 | H3 | 179.8° | 180.0° |
| H1 | C18 | C17 | H2 | 0.1° | 0.0° |
| H2 | C17 | C16 | H3 | 0.2° | 0.0° |
| H4 | C10 | C11 | H8 | 0.6° | 0.0° |
| H5 | C13 | C12 | H9 | 0.2° | 0.0° |
| H6 | C08 | N07 | H11 | 144.9° | 120.0° |
| H7 | C08 | N07 | H11 | 94.1° | 120.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.0° |
