SZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.40Å | |
| C16 | O17 | sing | 1.36Å | 1.38Å | |
| N18 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | N24 | sing | 1.38Å | 1.31Å | Aromatic |
| C09 | N24 | sing | 1.36Å | 1.35Å | Aromatic |
| C09 | N08 | sing | 1.39Å | 1.46Å | |
| N21 | C22 | sing | 1.34Å | 1.33Å | Aromatic |
| N24 | C23 | sing | 1.37Å | 1.35Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.46Å | |
| C22 | C23 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.54Å | |
| C26 | C27 | sing | 1.48Å | 1.53Å | |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| O29 | C27 | doub | 1.21Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| C27 | O28 | sing | 1.35Å | 1.26Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å | |
| O17 | H13 | sing | 0.97Å | 0.95Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.1° | 120.3° |
| C13 | C14 | C15 | 119.6° | 120.3° |
| C14 | C13 | H1 | 120.0° | 119.8° |
| C13 | C14 | H8 | 120.2° | 119.9° |
| C13 | C12 | C11 | 120.9° | 119.9° |
| C12 | C13 | H1 | 120.0° | 119.9° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C14 | C15 | H2 | 119.7° | 120.0° |
| C15 | C14 | H8 | 120.2° | 119.8° |
| C12 | C11 | C16 | 118.7° | 119.7° |
| C12 | C11 | C10 | 116.2° | 120.1° |
| C11 | C12 | H7 | 119.6° | 120.1° |
| C15 | C16 | C11 | 120.2° | 119.8° |
| C15 | C16 | O17 | 117.3° | 120.1° |
| C16 | C15 | H2 | 119.7° | 120.0° |
| C16 | C11 | C10 | 125.1° | 120.2° |
| C11 | C16 | O17 | 122.5° | 120.1° |
| C11 | C10 | N18 | 123.3° | 126.0° |
| C11 | C10 | C09 | 130.2° | 126.0° |
| C16 | O17 | H13 | 109.5° | 114.0° |
| C10 | N18 | C19 | 109.0° | 109.3° |
| N18 | C10 | C09 | 106.5° | 108.0° |
| N18 | C19 | C20 | 130.3° | 132.8° |
| N18 | C19 | N24 | 109.0° | 108.6° |
| C10 | C09 | N24 | 106.6° | 106.8° |
| C10 | C09 | N08 | 128.8° | 126.6° |
| C19 | C20 | N21 | 119.2° | 119.8° |
| C20 | C19 | N24 | 120.7° | 118.6° |
| C19 | C20 | H3 | 120.4° | 120.2° |
| C20 | N21 | C22 | 120.3° | 121.5° |
| N21 | C20 | H3 | 120.4° | 120.1° |
| C19 | N24 | C09 | 108.9° | 107.4° |
| C19 | N24 | C23 | 120.2° | 119.1° |
| N24 | C09 | N08 | 124.6° | 126.6° |
| C09 | N24 | C23 | 131.0° | 133.5° |
| C09 | N08 | C07 | 121.5° | 120.0° |
| C09 | N08 | H11 | 119.2° | 120.0° |
| N21 | C22 | C23 | 120.6° | 121.2° |
| N21 | C22 | H4 | 119.7° | 119.4° |
| N24 | C23 | C22 | 119.1° | 119.7° |
| N24 | C23 | H9 | 120.5° | 120.1° |
| N08 | C07 | C06 | 121.0° | 119.8° |
| N08 | C07 | C25 | 119.1° | 119.9° |
| C07 | N08 | H11 | 119.2° | 120.0° |
| C23 | C22 | H4 | 119.7° | 119.4° |
| C22 | C23 | H9 | 120.5° | 120.1° |
| C07 | C06 | C05 | 119.5° | 120.3° |
| C06 | C07 | C25 | 119.8° | 120.3° |
| C07 | C06 | H6 | 120.3° | 119.8° |
| C06 | C05 | C04 | 120.5° | 120.1° |
| C06 | C05 | H5 | 119.7° | 120.0° |
| C05 | C06 | H6 | 120.3° | 119.8° |
| C07 | C25 | C26 | 121.1° | 119.9° |
| C07 | C25 | H10 | 119.5° | 120.0° |
| C05 | C04 | C26 | 120.1° | 119.7° |
| C05 | C04 | C02 | 119.0° | 120.2° |
| C04 | C05 | H5 | 119.8° | 119.9° |
| C25 | C26 | C04 | 119.0° | 119.7° |
| C25 | C26 | C27 | 118.6° | 120.1° |
| C26 | C25 | H10 | 119.5° | 120.1° |
| C26 | C04 | C02 | 120.9° | 120.1° |
| C04 | C26 | C27 | 122.4° | 120.2° |
| C04 | C02 | O03 | 119.1° | 120.0° |
| C04 | C02 | O01 | 121.0° | 120.0° |
| C26 | C27 | O29 | 120.5° | 120.0° |
| C26 | C27 | O28 | 121.5° | 120.0° |
| O03 | C02 | O01 | 119.9° | 120.0° |
| O29 | C27 | O28 | 118.0° | 120.0° |
| C02 | O01 | H12 | 109.5° | 117.0° |
| C27 | O28 | H14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.1° |
| C14 | C15 | C16 | O17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.9° | 179.8° |
| C12 | C11 | C16 | C15 | 0.3° | 0.0° |
| C12 | C11 | C16 | C10 | 179.5° | 179.9° |
| C12 | C11 | C16 | O17 | 179.8° | 180.0° |
| C12 | C11 | C10 | N18 | 44.5° | 174.8° |
| C12 | C11 | C10 | C09 | 133.5° | 5.5° |
| C11 | C12 | C13 | H1 | 179.7° | 179.7° |
| C15 | C16 | C11 | O17 | 179.9° | 180.0° |
| C15 | C16 | C11 | C10 | 179.8° | 179.9° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | O17 | H13 | 180.0° | 89.9° |
| C16 | C11 | C10 | N18 | 135.0° | 5.3° |
| C16 | C11 | C10 | C09 | 47.0° | 174.4° |
| C11 | C16 | C15 | H2 | 179.8° | 180.0° |
| C16 | C11 | C12 | H7 | 179.7° | 180.0° |
| C11 | C16 | O17 | H13 | 0.2° | 90.0° |
| C10 | C11 | C16 | O17 | 0.3° | 0.0° |
| C11 | C10 | N18 | C09 | 178.4° | 179.8° |
| C11 | C10 | N18 | C19 | 179.0° | 179.8° |
| C11 | C10 | C09 | N24 | 178.7° | 180.0° |
| C11 | C10 | C09 | N08 | 1.1° | 0.0° |
| C10 | C11 | C12 | H7 | 0.1° | 0.1° |
| O17 | C16 | C15 | H2 | 0.0° | 0.1° |
| C10 | N18 | C19 | C20 | 179.4° | 179.8° |
| C10 | N18 | C19 | N24 | 0.5° | 0.2° |
| N18 | C10 | C09 | N24 | 0.4° | 0.3° |
| N18 | C10 | C09 | N08 | 179.4° | 179.8° |
| C19 | N18 | C10 | C09 | 0.5° | 0.0° |
| N18 | C19 | C20 | N24 | 179.9° | 179.5° |
| N18 | C19 | C20 | N21 | 179.9° | 179.5° |
| N18 | C19 | N24 | C09 | 0.2° | 0.4° |
| N18 | C19 | N24 | C23 | 179.8° | 179.9° |
| N18 | C19 | C20 | H3 | 0.1° | 0.5° |
| C10 | C09 | N24 | C19 | 0.1° | 0.4° |
| C10 | C09 | N24 | N08 | 179.8° | 180.0° |
| C10 | C09 | N24 | C23 | 179.8° | 180.0° |
| C10 | C09 | N08 | C07 | 97.5° | 105.9° |
| C10 | C09 | N08 | H11 | 82.5° | 74.2° |
| C19 | C20 | N21 | H3 | 180.0° | 180.0° |
| C20 | C19 | N24 | C09 | 179.7° | 180.0° |
| C19 | C20 | N21 | C22 | 0.2° | 0.2° |
| C20 | C19 | N24 | C23 | 0.2° | 0.3° |
| N21 | C20 | C19 | N24 | 0.2° | 0.0° |
| C20 | N21 | C22 | C23 | 0.2° | 0.1° |
| C20 | N21 | C22 | H4 | 179.9° | 179.7° |
| C19 | N24 | C09 | C23 | 179.9° | 179.6° |
| C19 | N24 | C09 | N08 | 179.7° | 179.6° |
| C19 | N24 | C23 | C22 | 0.2° | 0.4° |
| N24 | C19 | C20 | H3 | 179.8° | 180.0° |
| C19 | N24 | C23 | H9 | 179.7° | 179.6° |
| N24 | C09 | N08 | C07 | 82.8° | 74.2° |
| C09 | N24 | C23 | C22 | 179.7° | 180.0° |
| C09 | N24 | C23 | H9 | 0.4° | 0.0° |
| N24 | C09 | N08 | H11 | 97.2° | 105.8° |
| N08 | C09 | N24 | C23 | 0.4° | 0.0° |
| C09 | N08 | C07 | H11 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 10.1° | 5.5° |
| C09 | N08 | C07 | C25 | 169.2° | 174.2° |
| N21 | C22 | C23 | N24 | 0.2° | 0.2° |
| N21 | C22 | C23 | H4 | 180.0° | 179.8° |
| C22 | N21 | C20 | H3 | 179.8° | 179.8° |
| N21 | C22 | C23 | H9 | 179.8° | 179.8° |
| N24 | C23 | C22 | H9 | 180.0° | 180.0° |
| N24 | C23 | C22 | H4 | 179.8° | 180.0° |
| N08 | C07 | C06 | C25 | 179.3° | 179.7° |
| N08 | C07 | C06 | C05 | 179.7° | 180.0° |
| N08 | C07 | C25 | C26 | 179.9° | 179.7° |
| N08 | C07 | C06 | H6 | 0.3° | 0.3° |
| N08 | C07 | C25 | H10 | 0.1° | 0.3° |
| C07 | C06 | C05 | H6 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C07 | C25 | C26 | 0.6° | 0.6° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C06 | C07 | C25 | H10 | 179.4° | 180.0° |
| C06 | C07 | N08 | H11 | 169.9° | 174.5° |
| C05 | C06 | C07 | C25 | 0.4° | 0.3° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C26 | 0.1° | 0.0° |
| C06 | C05 | C04 | C02 | 179.4° | 180.0° |
| C07 | C25 | C26 | H10 | 180.0° | 179.4° |
| C07 | C25 | C26 | C04 | 0.5° | 0.6° |
| C07 | C25 | C26 | C27 | 179.6° | 179.7° |
| C25 | C07 | C06 | H6 | 179.6° | 180.0° |
| C25 | C07 | N08 | H11 | 10.8° | 5.8° |
| C05 | C04 | C26 | C25 | 0.1° | 0.3° |
| C05 | C04 | C26 | C02 | 179.3° | 180.0° |
| C05 | C04 | C26 | C27 | 180.0° | 180.0° |
| C05 | C04 | C02 | O03 | 49.5° | 119.7° |
| C05 | C04 | C02 | O01 | 132.6° | 60.3° |
| C04 | C05 | C06 | H6 | 180.0° | 179.7° |
| C25 | C26 | C04 | C27 | 179.9° | 179.7° |
| C25 | C26 | C04 | C02 | 179.2° | 179.7° |
| C25 | C26 | C27 | O29 | 118.1° | 173.8° |
| C25 | C26 | C27 | O28 | 60.6° | 6.3° |
| C26 | C04 | C02 | O03 | 129.8° | 60.4° |
| C04 | C26 | C27 | O29 | 61.9° | 5.9° |
| C26 | C04 | C02 | O01 | 48.1° | 119.7° |
| C04 | C26 | C27 | O28 | 119.4° | 174.0° |
| C26 | C04 | C05 | H5 | 179.8° | 179.9° |
| C04 | C26 | C25 | H10 | 179.6° | 180.0° |
| C02 | C04 | C26 | C27 | 0.8° | 0.0° |
| C04 | C02 | O03 | O01 | 177.9° | 180.0° |
| C02 | C04 | C05 | H5 | 0.6° | 0.1° |
| C04 | C02 | O01 | H12 | 177.9° | 180.0° |
| C26 | C27 | O29 | O28 | 178.7° | 179.9° |
| C27 | C26 | C25 | H10 | 0.4° | 0.3° |
| C26 | C27 | O28 | H14 | 178.7° | 180.0° |
| O03 | C02 | O01 | H12 | 0.0° | 0.0° |
| O29 | C27 | O28 | H14 | 0.0° | 0.1° |
| H1 | C13 | C12 | H7 | 0.2° | 0.3° |
| H1 | C13 | C14 | H8 | 0.1° | 0.2° |
| H2 | C15 | C14 | H8 | 0.0° | 0.0° |
| H4 | C22 | C23 | H9 | 0.2° | 0.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.2° |
