KTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| O20 | C04 | doub | 1.21Å | 1.17Å | |
| C05 | C04 | sing | 1.48Å | 1.54Å | |
| C05 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.35Å | 1.44Å | |
| C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C02 | sing | 1.47Å | 1.55Å | |
| C07 | N08 | sing | 1.39Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| N08 | C09 | sing | 1.46Å | 1.44Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| C12 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C09 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C05 | 119.2° | 119.9° |
| C19 | C18 | C17 | 120.5° | 120.6° |
| C19 | C18 | H8 | 119.8° | 119.6° |
| C18 | C19 | H9 | 120.4° | 120.1° |
| C19 | C05 | C04 | 132.7° | 134.3° |
| C19 | C05 | C06 | 120.4° | 119.9° |
| C05 | C19 | H9 | 120.4° | 120.0° |
| C18 | C17 | C07 | 120.2° | 120.3° |
| C18 | C17 | H7 | 119.9° | 119.8° |
| C17 | C18 | H8 | 119.7° | 119.7° |
| O20 | C04 | C05 | 127.4° | 125.8° |
| O20 | C04 | N03 | 124.5° | 125.8° |
| C04 | C05 | C06 | 106.9° | 105.8° |
| C05 | C04 | N03 | 108.1° | 108.5° |
| C05 | C06 | C07 | 119.9° | 119.7° |
| C05 | C06 | C02 | 108.8° | 106.0° |
| C17 | C07 | C06 | 119.8° | 119.5° |
| C17 | C07 | N08 | 123.9° | 120.2° |
| C07 | C17 | H7 | 119.9° | 119.9° |
| C04 | N03 | C02 | 109.4° | 111.1° |
| C04 | N03 | H10 | 125.3° | 124.5° |
| C07 | C06 | C02 | 131.3° | 134.3° |
| C06 | C07 | N08 | 116.2° | 120.3° |
| C06 | C02 | N03 | 106.8° | 108.6° |
| C06 | C02 | O01 | 131.2° | 125.7° |
| C07 | N08 | C09 | 123.2° | 120.0° |
| C07 | N08 | H11 | 105.9° | 119.9° |
| N03 | C02 | O01 | 122.0° | 125.7° |
| C02 | N03 | H10 | 125.3° | 124.4° |
| N08 | C09 | C10 | 106.6° | 109.5° |
| N08 | C09 | H1 | 110.2° | 109.5° |
| N08 | C09 | H2 | 110.2° | 109.5° |
| C09 | N08 | H11 | 106.0° | 120.1° |
| C09 | C10 | C11 | 121.3° | 120.0° |
| C09 | C10 | C16 | 118.6° | 120.0° |
| C10 | C09 | H1 | 110.2° | 109.5° |
| C10 | C09 | H2 | 110.2° | 109.4° |
| C11 | C10 | C16 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C10 | C11 | H3 | 120.4° | 120.0° |
| C10 | C16 | C15 | 120.4° | 120.1° |
| C10 | C16 | H6 | 119.8° | 120.0° |
| C11 | C12 | O13 | 121.0° | 120.0° |
| C11 | C12 | C14 | 120.2° | 119.9° |
| C12 | C11 | H3 | 120.4° | 120.1° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H5 | 120.1° | 120.0° |
| C15 | C16 | H6 | 119.8° | 119.9° |
| O13 | C12 | C14 | 118.8° | 120.1° |
| C12 | O13 | H12 | 109.5° | 114.0° |
| C12 | C14 | C15 | 120.3° | 119.9° |
| C12 | C14 | H4 | 119.8° | 120.0° |
| C15 | C14 | H4 | 119.8° | 120.0° |
| C14 | C15 | H5 | 120.1° | 120.0° |
| H1 | C09 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C05 | H9 | 180.0° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C19 | C05 | C04 | 179.1° | 179.8° |
| C18 | C19 | C05 | C06 | 0.2° | 0.0° |
| C19 | C18 | C17 | C07 | 0.6° | 0.0° |
| C19 | C18 | C17 | H7 | 179.4° | 180.0° |
| C05 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C05 | C04 | O20 | 0.3° | 0.0° |
| C19 | C05 | C04 | C06 | 179.0° | 179.9° |
| C19 | C05 | C04 | N03 | 179.5° | 179.8° |
| C19 | C05 | C06 | C07 | 0.0° | 0.0° |
| C19 | C05 | C06 | C02 | 179.5° | 180.0° |
| C05 | C19 | C18 | H8 | 179.9° | 180.0° |
| C18 | C17 | C07 | H7 | 180.0° | 180.0° |
| C18 | C17 | C07 | C06 | 0.8° | 0.0° |
| C18 | C17 | C07 | N08 | 179.3° | 180.0° |
| C17 | C18 | C19 | H9 | 179.9° | 180.0° |
| O20 | C04 | C05 | N03 | 179.8° | 179.8° |
| O20 | C04 | C05 | C06 | 179.3° | 179.9° |
| O20 | C04 | N03 | C02 | 179.3° | 180.0° |
| O20 | C04 | N03 | H10 | 0.6° | 0.3° |
| C04 | C05 | C06 | C07 | 179.1° | 179.9° |
| C04 | C05 | C06 | C02 | 0.3° | 0.1° |
| C05 | C04 | N03 | C02 | 0.4° | 0.2° |
| C04 | C05 | C19 | H9 | 0.9° | 0.2° |
| C05 | C04 | N03 | H10 | 179.6° | 179.9° |
| C05 | C06 | C07 | C17 | 0.5° | 0.0° |
| C06 | C05 | C04 | N03 | 0.5° | 0.0° |
| C05 | C06 | C07 | C02 | 179.3° | 179.9° |
| C05 | C06 | C07 | N08 | 179.1° | 180.0° |
| C05 | C06 | C02 | N03 | 0.1° | 0.2° |
| C05 | C06 | C02 | O01 | 179.8° | 180.0° |
| C06 | C05 | C19 | H9 | 179.8° | 180.0° |
| C17 | C07 | C06 | N08 | 178.6° | 180.0° |
| C17 | C07 | C06 | C02 | 179.9° | 179.9° |
| C17 | C07 | N08 | C09 | 7.3° | 0.0° |
| C07 | C17 | C18 | H8 | 179.4° | 180.0° |
| C17 | C07 | N08 | H11 | 129.2° | 180.0° |
| C04 | N03 | C02 | C06 | 0.2° | 0.3° |
| C04 | N03 | C02 | H10 | 180.0° | 179.7° |
| C04 | N03 | C02 | O01 | 179.5° | 180.0° |
| C07 | C06 | C02 | N03 | 179.3° | 179.7° |
| C07 | C06 | C02 | O01 | 0.4° | 0.0° |
| C06 | C07 | N08 | C09 | 174.2° | 180.0° |
| C06 | C07 | C17 | H7 | 179.2° | 180.0° |
| C06 | C07 | N08 | H11 | 52.2° | 0.0° |
| C02 | C06 | C07 | N08 | 1.5° | 0.0° |
| C06 | C02 | N03 | O01 | 179.7° | 179.7° |
| C06 | C02 | N03 | H10 | 179.8° | 180.0° |
| C07 | N08 | C09 | H11 | 121.9° | 180.0° |
| C07 | N08 | C09 | C10 | 173.9° | 180.0° |
| C07 | N08 | C09 | H1 | 54.3° | 60.0° |
| C07 | N08 | C09 | H2 | 66.6° | 60.1° |
| N08 | C07 | C17 | H7 | 0.7° | 0.0° |
| O01 | C02 | N03 | H10 | 0.5° | 0.2° |
| N08 | C09 | C10 | H1 | 119.5° | 120.0° |
| N08 | C09 | C10 | H2 | 119.5° | 120.0° |
| N08 | C09 | C10 | C11 | 70.7° | 90.0° |
| N08 | C09 | C10 | C16 | 109.2° | 90.3° |
| N08 | C09 | H1 | H2 | 121.3° | 120.0° |
| C09 | C10 | C11 | C16 | 179.9° | 179.8° |
| C09 | C10 | C11 | C12 | 179.7° | 180.0° |
| C09 | C10 | C16 | C15 | 180.0° | 179.8° |
| C10 | C09 | H1 | H2 | 121.4° | 120.0° |
| C09 | C10 | C11 | H3 | 0.4° | 0.0° |
| C09 | C10 | C16 | H6 | 0.0° | 0.0° |
| C10 | C09 | N08 | H11 | 64.2° | 0.0° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C11 | C10 | C16 | C15 | 0.1° | 0.5° |
| C10 | C11 | C12 | O13 | 179.6° | 180.0° |
| C10 | C11 | C12 | C14 | 0.3° | 0.0° |
| C11 | C10 | C09 | H1 | 169.7° | 150.0° |
| C11 | C10 | C09 | H2 | 48.8° | 30.0° |
| C11 | C10 | C16 | H6 | 179.9° | 179.7° |
| C16 | C10 | C11 | C12 | 0.3° | 0.2° |
| C10 | C16 | C15 | H6 | 180.0° | 179.8° |
| C10 | C16 | C15 | C14 | 0.4° | 0.5° |
| C16 | C10 | C09 | H1 | 10.3° | 29.8° |
| C16 | C10 | C09 | H2 | 131.3° | 149.8° |
| C16 | C10 | C11 | H3 | 179.7° | 179.8° |
| C10 | C16 | C15 | H5 | 179.6° | 179.7° |
| C11 | C12 | O13 | C14 | 179.9° | 179.9° |
| C11 | C12 | C14 | C15 | 0.0° | 0.0° |
| C11 | C12 | C14 | H4 | 180.0° | 180.0° |
| C11 | C12 | O13 | H12 | 180.0° | 90.0° |
| C16 | C15 | C14 | C12 | 0.4° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 179.8° |
| C16 | C15 | C14 | H4 | 179.6° | 179.8° |
| O13 | C12 | C14 | C15 | 179.9° | 180.0° |
| O13 | C12 | C11 | H3 | 0.4° | 0.0° |
| O13 | C12 | C14 | H4 | 0.1° | 0.0° |
| C12 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C12 | C11 | H3 | 179.7° | 180.0° |
| C12 | C14 | C15 | H5 | 179.6° | 180.0° |
| C14 | C12 | O13 | H12 | 0.1° | 90.0° |
| C14 | C15 | C16 | H6 | 179.6° | 179.7° |
| H1 | C09 | N08 | H11 | 176.2° | 120.0° |
| H2 | C09 | N08 | H11 | 55.3° | 119.9° |
| H4 | C14 | C15 | H5 | 0.4° | 0.0° |
| H5 | C15 | C16 | H6 | 0.4° | 0.1° |
| H7 | C17 | C18 | H8 | 0.6° | 0.0° |
| H8 | C18 | C19 | H9 | 0.1° | 0.0° |
