K70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | N22 | sing | 1.31Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| N22 | C23 | doub | 1.34Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| C23 | C18 | sing | 1.42Å | 1.41Å | Aromatic |
| C23 | N10 | sing | 1.33Å | 1.42Å | |
| C09 | N10 | sing | 1.47Å | 1.51Å | |
| C09 | C08 | sing | 1.51Å | 1.56Å | |
| C18 | S17 | sing | 1.77Å | 1.83Å | |
| N10 | C11 | doub | 1.33Å | 1.44Å | |
| C24 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.45Å | |
| C11 | C16 | sing | 1.41Å | 1.41Å | |
| S17 | C16 | doub | 1.57Å | 1.84Å | |
| C25 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.42Å | |
| C16 | C15 | sing | 1.35Å | 1.44Å | |
| C05 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C02 | sing | 1.48Å | 1.54Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | |
| C15 | C14 | doub | 1.39Å | 1.43Å | |
| C02 | O01 | doub | 1.22Å | 1.26Å | |
| C02 | N03 | sing | 1.35Å | 1.42Å | |
| N03 | O04 | sing | 1.42Å | 1.41Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| O04 | H15 | sing | 0.97Å | 0.95Å | |
| S17 | H16 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | N22 | 121.7° | 122.0° |
| C21 | C20 | C19 | 118.3° | 119.0° |
| C21 | C20 | H10 | 120.8° | 120.5° |
| C20 | C21 | H11 | 119.2° | 119.0° |
| C21 | N22 | C23 | 121.5° | 121.5° |
| N22 | C21 | H11 | 119.2° | 119.0° |
| C20 | C19 | C18 | 119.3° | 117.6° |
| C20 | C19 | H9 | 120.4° | 121.2° |
| C19 | C20 | H10 | 120.8° | 120.5° |
| N22 | C23 | C18 | 119.6° | 118.3° |
| N22 | C23 | N10 | 117.0° | 121.4° |
| C19 | C18 | C23 | 119.6° | 121.5° |
| C19 | C18 | S17 | 125.2° | 123.0° |
| C18 | C19 | H9 | 120.4° | 121.2° |
| C18 | C23 | N10 | 123.4° | 120.2° |
| C23 | C18 | S17 | 115.2° | 115.4° |
| C23 | N10 | C09 | 114.2° | 114.6° |
| C23 | N10 | C11 | 129.0° | 130.8° |
| N10 | C09 | C08 | 114.3° | 109.5° |
| C09 | N10 | C11 | 116.0° | 114.6° |
| N10 | C09 | H3 | 108.2° | 109.5° |
| N10 | C09 | H4 | 108.2° | 109.5° |
| C09 | C08 | C24 | 121.7° | 119.9° |
| C09 | C08 | C07 | 121.3° | 119.8° |
| C08 | C09 | H3 | 108.2° | 109.5° |
| C08 | C09 | H4 | 108.3° | 109.5° |
| C18 | S17 | C16 | 111.1° | 112.6° |
| C18 | S17 | H16 | 109.1° | 103.0° |
| N10 | C11 | C12 | 118.2° | 118.6° |
| N10 | C11 | C16 | 124.0° | 124.0° |
| C08 | C24 | C25 | 121.3° | 120.2° |
| C24 | C08 | C07 | 117.0° | 120.3° |
| C08 | C24 | H12 | 119.3° | 120.0° |
| C24 | C25 | C05 | 121.9° | 119.9° |
| C25 | C24 | H12 | 119.4° | 119.9° |
| C24 | C25 | H13 | 119.0° | 120.1° |
| C08 | C07 | C06 | 121.5° | 120.2° |
| C08 | C07 | H2 | 119.3° | 120.0° |
| C12 | C11 | C16 | 117.8° | 117.4° |
| C11 | C12 | C13 | 121.8° | 120.2° |
| C11 | C12 | H5 | 119.1° | 120.0° |
| C11 | C16 | S17 | 114.1° | 116.9° |
| C11 | C16 | C15 | 120.9° | 121.8° |
| S17 | C16 | C15 | 125.0° | 121.3° |
| C16 | S17 | H16 | 109.1° | 103.3° |
| C25 | C05 | C06 | 116.6° | 119.7° |
| C25 | C05 | C02 | 122.4° | 120.2° |
| C05 | C25 | H13 | 119.0° | 120.0° |
| C07 | C06 | C05 | 121.7° | 119.9° |
| C07 | C06 | H1 | 119.1° | 120.1° |
| C06 | C07 | H2 | 119.3° | 119.9° |
| C12 | C13 | C14 | 119.5° | 121.0° |
| C13 | C12 | H5 | 119.1° | 119.9° |
| C12 | C13 | H6 | 120.3° | 119.5° |
| C16 | C15 | C14 | 120.1° | 119.8° |
| C16 | C15 | H8 | 119.9° | 120.1° |
| C06 | C05 | C02 | 121.0° | 120.2° |
| C05 | C06 | H1 | 119.2° | 120.0° |
| C05 | C02 | O01 | 118.4° | 120.0° |
| C05 | C02 | N03 | 123.3° | 120.0° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C14 | C13 | H6 | 120.3° | 119.5° |
| C13 | C14 | H7 | 120.1° | 120.1° |
| C15 | C14 | H7 | 120.1° | 120.2° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| O01 | C02 | N03 | 118.3° | 120.0° |
| C02 | N03 | O04 | 119.1° | 120.1° |
| C02 | N03 | H14 | 120.5° | 120.0° |
| O04 | N03 | H14 | 120.4° | 120.0° |
| N03 | O04 | H15 | 109.5° | 114.1° |
| H3 | C09 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | N22 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | H10 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.3° | 0.3° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H9 | 179.7° | 180.0° |
| N22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | N22 | C23 | C18 | 0.3° | 0.6° |
| C21 | N22 | C23 | N10 | 179.8° | 180.0° |
| N22 | C21 | C20 | H10 | 179.7° | 180.0° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.3° | 0.4° |
| C20 | C19 | C18 | S17 | 179.9° | 180.0° |
| C19 | C20 | C21 | H11 | 179.7° | 179.9° |
| N22 | C23 | C18 | C19 | 0.3° | 0.6° |
| N22 | C23 | C18 | N10 | 179.5° | 179.4° |
| N22 | C23 | N10 | C09 | 28.2° | 0.6° |
| N22 | C23 | C18 | S17 | 179.8° | 179.7° |
| N22 | C23 | N10 | C11 | 163.1° | 179.4° |
| C23 | N22 | C21 | H11 | 179.7° | 179.6° |
| C19 | C18 | C23 | S17 | 179.8° | 179.7° |
| C19 | C18 | C23 | N10 | 179.8° | 180.0° |
| C19 | C18 | S17 | C16 | 167.3° | 180.0° |
| C18 | C19 | C20 | H10 | 179.7° | 180.0° |
| C19 | C18 | S17 | H16 | 47.0° | 69.4° |
| C18 | C23 | N10 | C09 | 152.3° | 179.9° |
| C18 | C23 | N10 | C11 | 16.4° | 0.0° |
| C23 | C18 | S17 | C16 | 12.9° | 0.3° |
| C23 | C18 | C19 | H9 | 179.7° | 179.7° |
| C23 | C18 | S17 | H16 | 133.2° | 110.3° |
| C23 | N10 | C09 | C11 | 170.3° | 180.0° |
| C23 | N10 | C09 | C08 | 106.3° | 84.6° |
| N10 | C23 | C18 | S17 | 0.4° | 0.3° |
| C23 | N10 | C11 | C12 | 163.4° | 180.0° |
| C23 | N10 | C11 | C16 | 16.8° | 0.3° |
| C23 | N10 | C09 | H3 | 14.4° | 35.4° |
| C23 | N10 | C09 | H4 | 132.9° | 155.3° |
| N10 | C09 | C08 | H3 | 120.7° | 120.0° |
| N10 | C09 | C08 | H4 | 120.7° | 120.0° |
| N10 | C09 | C08 | C24 | 164.5° | 89.9° |
| N10 | C09 | C08 | C07 | 15.1° | 90.0° |
| C09 | N10 | C11 | C12 | 28.1° | 0.0° |
| C09 | N10 | C11 | C16 | 151.8° | 179.7° |
| N10 | C09 | H3 | H4 | 117.8° | 120.0° |
| C08 | C09 | N10 | C11 | 63.9° | 95.4° |
| C09 | C08 | C24 | C07 | 179.6° | 180.0° |
| C09 | C08 | C24 | C25 | 179.8° | 179.7° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C09 | C08 | C07 | H2 | 0.3° | 0.0° |
| C08 | C09 | H3 | H4 | 117.8° | 120.0° |
| C09 | C08 | C24 | H12 | 0.2° | 0.0° |
| C18 | S17 | C16 | C11 | 12.6° | 0.0° |
| C18 | S17 | C16 | H16 | 120.2° | 110.4° |
| C18 | S17 | C16 | C15 | 167.3° | 179.9° |
| S17 | C18 | C19 | H9 | 0.1° | 0.1° |
| N10 | C11 | C12 | C16 | 179.9° | 179.7° |
| N10 | C11 | C16 | S17 | 0.1° | 0.3° |
| N10 | C11 | C12 | C13 | 180.0° | 179.8° |
| N10 | C11 | C16 | C15 | 180.0° | 179.8° |
| C11 | N10 | C09 | H3 | 175.4° | 144.6° |
| C11 | N10 | C09 | H4 | 56.8° | 24.6° |
| N10 | C11 | C12 | H5 | 0.0° | 0.3° |
| C08 | C24 | C25 | H12 | 180.0° | 179.8° |
| C08 | C24 | C25 | C05 | 0.0° | 0.5° |
| C24 | C08 | C07 | C06 | 0.1° | 0.0° |
| C24 | C08 | C07 | H2 | 180.0° | 180.0° |
| C24 | C08 | C09 | H3 | 74.8° | 30.1° |
| C24 | C08 | C09 | H4 | 43.8° | 150.0° |
| C08 | C24 | C25 | H13 | 180.0° | 180.0° |
| C25 | C24 | C08 | C07 | 0.2° | 0.2° |
| C24 | C25 | C05 | H13 | 180.0° | 179.6° |
| C24 | C25 | C05 | C06 | 0.4° | 0.5° |
| C24 | C25 | C05 | C02 | 179.7° | 179.8° |
| C08 | C07 | C06 | H2 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.0° |
| C08 | C07 | C06 | H1 | 179.7° | 180.0° |
| C07 | C08 | C09 | H3 | 105.5° | 150.0° |
| C07 | C08 | C09 | H4 | 135.8° | 30.0° |
| C07 | C08 | C24 | H12 | 179.8° | 180.0° |
| C12 | C11 | C16 | S17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C11 | C16 | S17 | C15 | 179.8° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C11 | C12 | H5 | 179.9° | 180.0° |
| C11 | C16 | C15 | H8 | 179.8° | 180.0° |
| C11 | C16 | S17 | H16 | 132.8° | 110.4° |
| S17 | C16 | C15 | C14 | 180.0° | 180.0° |
| S17 | C16 | C15 | H8 | 0.0° | 0.1° |
| C25 | C05 | C06 | C07 | 0.5° | 0.3° |
| C25 | C05 | C06 | C02 | 179.4° | 179.8° |
| C25 | C05 | C02 | O01 | 14.5° | 179.7° |
| C25 | C05 | C02 | N03 | 166.3° | 0.0° |
| C25 | C05 | C06 | H1 | 179.5° | 179.7° |
| C05 | C25 | C24 | H12 | 180.0° | 179.7° |
| C07 | C06 | C05 | H1 | 180.0° | 180.0° |
| C07 | C06 | C05 | C02 | 179.8° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | H7 | 179.9° | 180.0° |
| C15 | C16 | S17 | H16 | 47.0° | 69.7° |
| C06 | C05 | C02 | O01 | 164.8° | 0.0° |
| C06 | C05 | C02 | N03 | 14.4° | 179.7° |
| C05 | C06 | C07 | H2 | 179.7° | 180.0° |
| C06 | C05 | C25 | H13 | 179.6° | 179.9° |
| C05 | C02 | O01 | N03 | 179.2° | 179.7° |
| C05 | C02 | N03 | O04 | 179.6° | 179.7° |
| C02 | C05 | C06 | H1 | 0.2° | 0.0° |
| C02 | C05 | C25 | H13 | 0.3° | 0.2° |
| C05 | C02 | N03 | H14 | 0.4° | 0.2° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| O01 | C02 | N03 | O04 | 0.4° | 0.0° |
| O01 | C02 | N03 | H14 | 179.6° | 179.9° |
| C02 | N03 | O04 | H14 | 180.0° | 179.9° |
| C02 | N03 | O04 | H15 | 0.2° | 180.0° |
| H1 | C06 | C07 | H2 | 0.3° | 0.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.0° |
| H6 | C13 | C14 | H7 | 0.1° | 0.0° |
| H7 | C14 | C15 | H8 | 0.1° | 0.0° |
| H9 | C19 | C20 | H10 | 0.3° | 0.0° |
| H10 | C20 | C21 | H11 | 0.3° | 0.1° |
| H12 | C24 | C25 | H13 | 0.0° | 0.2° |
| H14 | N03 | O04 | H15 | 179.8° | 0.0° |
