KDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | S05 | sing | 1.81Å | 1.82Å | |
| S05 | C04 | sing | 1.81Å | 1.88Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| O03 | B02 | sing | 1.37Å | 1.64Å | |
| C22 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C13 | sing | 1.53Å | 1.52Å | |
| C04 | B02 | sing | 1.60Å | 1.59Å | |
| C20 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| B02 | O23 | sing | 1.36Å | 1.34Å | |
| B02 | O01 | sing | 1.37Å | 1.63Å | |
| C16 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.51Å | |
| C15 | O23 | sing | 1.35Å | 1.43Å | |
| O19 | C17 | doub | 1.21Å | 1.27Å | |
| C17 | O18 | sing | 1.35Å | 1.27Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å | |
| O03 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C10 | C09 | C08 | 120.0° | 120.0° |
| C10 | C09 | H5 | 120.0° | 120.0° |
| C09 | C10 | H6 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H6 | 119.8° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C09 | C08 | C07 | 119.7° | 120.0° |
| C09 | C08 | H4 | 120.1° | 120.0° |
| C08 | C09 | H5 | 120.0° | 120.0° |
| C11 | C12 | C07 | 119.8° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C11 | C12 | H8 | 120.1° | 120.1° |
| C08 | C07 | C12 | 120.3° | 120.0° |
| C08 | C07 | C06 | 119.3° | 120.0° |
| C07 | C08 | H4 | 120.1° | 120.0° |
| C12 | C07 | C06 | 120.5° | 120.0° |
| C07 | C12 | H8 | 120.1° | 120.0° |
| C07 | C06 | S05 | 111.1° | 109.5° |
| C07 | C06 | H2 | 109.1° | 109.5° |
| C07 | C06 | H3 | 109.0° | 109.4° |
| C06 | S05 | C04 | 107.9° | 103.0° |
| S05 | C06 | H2 | 109.1° | 109.5° |
| S05 | C06 | H3 | 109.1° | 109.5° |
| S05 | C04 | C13 | 106.2° | 109.8° |
| S05 | C04 | B02 | 115.4° | 109.8° |
| S05 | C04 | H1 | 106.1° | 109.9° |
| C22 | C21 | C20 | 120.8° | 120.1° |
| C21 | C22 | C14 | 119.3° | 120.7° |
| C22 | C21 | H12 | 119.6° | 120.0° |
| C21 | C22 | H13 | 120.4° | 119.6° |
| C21 | C20 | C16 | 119.5° | 119.8° |
| C21 | C20 | H11 | 120.2° | 120.1° |
| C20 | C21 | H12 | 119.6° | 119.9° |
| O03 | B02 | C04 | 112.3° | 109.8° |
| O03 | B02 | O23 | 107.2° | 109.6° |
| O03 | B02 | O01 | 99.1° | 109.6° |
| B02 | O03 | H15 | 109.5° | 114.1° |
| C22 | C14 | C13 | 122.8° | 118.3° |
| C22 | C14 | C15 | 119.7° | 120.1° |
| C14 | C22 | H13 | 120.4° | 119.7° |
| C13 | C04 | B02 | 110.0° | 107.6° |
| C04 | C13 | C14 | 107.0° | 109.1° |
| C13 | C04 | H1 | 110.0° | 109.8° |
| C04 | C13 | H9 | 110.1° | 109.6° |
| C04 | C13 | H10 | 110.1° | 109.5° |
| C04 | B02 | O23 | 118.5° | 108.6° |
| C04 | B02 | O01 | 112.4° | 109.6° |
| B02 | C04 | H1 | 109.0° | 109.8° |
| C20 | C16 | C15 | 118.8° | 120.1° |
| C20 | C16 | C17 | 121.7° | 120.0° |
| C16 | C20 | H11 | 120.2° | 120.1° |
| C13 | C14 | C15 | 117.5° | 121.6° |
| C14 | C13 | H9 | 110.1° | 109.5° |
| C14 | C13 | H10 | 110.1° | 109.6° |
| C14 | C15 | C16 | 121.8° | 119.2° |
| C14 | C15 | O23 | 117.6° | 123.0° |
| O23 | B02 | O01 | 105.2° | 109.7° |
| B02 | O23 | C15 | 111.5° | 116.8° |
| B02 | O01 | H14 | 109.5° | 114.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | O23 | 120.5° | 117.8° |
| C16 | C17 | O19 | 117.9° | 120.0° |
| C16 | C17 | O18 | 119.9° | 120.0° |
| O19 | C17 | O18 | 122.1° | 120.0° |
| C17 | O18 | H16 | 109.5° | 116.9° |
| H2 | C06 | H3 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C09 | C08 | H5 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C09 | C08 | C07 | 0.4° | 0.0° |
| C10 | C09 | C08 | H4 | 179.6° | 180.0° |
| C09 | C10 | C11 | H7 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.6° |
| C10 | C11 | C12 | C07 | 0.3° | 0.7° |
| C11 | C10 | C09 | H5 | 179.9° | 179.9° |
| C10 | C11 | C12 | H8 | 179.7° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C09 | C08 | C07 | C12 | 0.7° | 0.3° |
| C09 | C08 | C07 | C06 | 180.0° | 180.0° |
| C08 | C09 | C10 | H6 | 179.9° | 179.9° |
| C11 | C12 | C07 | C08 | 0.7° | 0.6° |
| C11 | C12 | C07 | H8 | 180.0° | 179.3° |
| C11 | C12 | C07 | C06 | 179.9° | 179.6° |
| C12 | C11 | C10 | H6 | 179.9° | 179.7° |
| C08 | C07 | C12 | C06 | 179.3° | 179.7° |
| C08 | C07 | C06 | S05 | 128.5° | 90.0° |
| C08 | C07 | C06 | H2 | 8.2° | 150.0° |
| C08 | C07 | C06 | H3 | 111.3° | 30.0° |
| C07 | C08 | C09 | H5 | 179.6° | 180.0° |
| C08 | C07 | C12 | H8 | 179.4° | 180.0° |
| C12 | C07 | C06 | S05 | 52.3° | 90.3° |
| C12 | C07 | C06 | H2 | 172.5° | 29.8° |
| C12 | C07 | C06 | H3 | 68.0° | 149.7° |
| C12 | C07 | C08 | H4 | 179.3° | 179.7° |
| C07 | C12 | C11 | H7 | 179.7° | 179.7° |
| C07 | C06 | S05 | H2 | 120.3° | 120.0° |
| C07 | C06 | S05 | H3 | 120.2° | 120.0° |
| C07 | C06 | S05 | C04 | 167.4° | 180.0° |
| C07 | C06 | H2 | H3 | 119.2° | 119.9° |
| C06 | C07 | C08 | H4 | 0.0° | 0.1° |
| C06 | C07 | C12 | H8 | 0.1° | 0.3° |
| C06 | S05 | C04 | C13 | 162.8° | 135.0° |
| C06 | S05 | C04 | B02 | 75.1° | 106.8° |
| C06 | S05 | C04 | H1 | 45.7° | 14.1° |
| S05 | C06 | H2 | H3 | 119.2° | 120.0° |
| S05 | C04 | B02 | O03 | 8.0° | 65.5° |
| S05 | C04 | C13 | B02 | 125.5° | 119.5° |
| S05 | C04 | C13 | H1 | 114.4° | 120.9° |
| S05 | C04 | B02 | H1 | 119.2° | 120.9° |
| S05 | C04 | C13 | C14 | 80.4° | 164.4° |
| S05 | C04 | B02 | O23 | 118.0° | 174.7° |
| S05 | C04 | B02 | O01 | 118.9° | 54.9° |
| C04 | S05 | C06 | H2 | 72.3° | 60.0° |
| C04 | S05 | C06 | H3 | 47.2° | 60.0° |
| S05 | C04 | C13 | H9 | 159.9° | 75.7° |
| S05 | C04 | C13 | H10 | 39.2° | 44.4° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C22 | C14 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C16 | 1.0° | 0.1° |
| C21 | C22 | C14 | C13 | 178.6° | 179.8° |
| C21 | C22 | C14 | C15 | 0.8° | 0.3° |
| C22 | C21 | C20 | H11 | 179.0° | 180.0° |
| C20 | C21 | C22 | C14 | 1.1° | 0.1° |
| C21 | C20 | C16 | H11 | 180.0° | 180.0° |
| C21 | C20 | C16 | C15 | 0.7° | 0.0° |
| C21 | C20 | C16 | C17 | 179.2° | 180.0° |
| C20 | C21 | C22 | H13 | 178.9° | 180.0° |
| O03 | B02 | C04 | C13 | 128.1° | 54.1° |
| O03 | B02 | C04 | O23 | 126.0° | 119.8° |
| O03 | B02 | C04 | O01 | 110.8° | 120.4° |
| O03 | B02 | O23 | O01 | 104.9° | 120.3° |
| O03 | B02 | O23 | C15 | 81.8° | 67.3° |
| O03 | B02 | C04 | H1 | 111.1° | 173.6° |
| O03 | B02 | O01 | H14 | 180.0° | 60.4° |
| C22 | C14 | C13 | C04 | 132.3° | 164.1° |
| C22 | C14 | C13 | C15 | 177.8° | 179.9° |
| C22 | C14 | C15 | C16 | 0.5° | 0.4° |
| C22 | C14 | C15 | O23 | 179.8° | 179.5° |
| C22 | C14 | C13 | H9 | 108.1° | 44.2° |
| C22 | C14 | C13 | H10 | 12.7° | 76.0° |
| C14 | C22 | C21 | H12 | 178.9° | 180.0° |
| C13 | C04 | B02 | H1 | 120.7° | 119.5° |
| C04 | C13 | C14 | H9 | 119.6° | 119.9° |
| C04 | C13 | C14 | H10 | 119.6° | 119.9° |
| C04 | C13 | C14 | C15 | 45.5° | 15.8° |
| C13 | C04 | B02 | O23 | 2.1° | 65.7° |
| C13 | C04 | B02 | O01 | 121.0° | 174.5° |
| C04 | C13 | H9 | H10 | 121.1° | 120.2° |
| B02 | C04 | C13 | C14 | 45.1° | 44.8° |
| C04 | B02 | O23 | O01 | 126.7° | 119.8° |
| C04 | B02 | O23 | C15 | 46.7° | 52.5° |
| B02 | C04 | C13 | H9 | 74.6° | 164.7° |
| B02 | C04 | C13 | H10 | 164.7° | 75.1° |
| C04 | B02 | O01 | H14 | 61.2° | 179.0° |
| C04 | B02 | O03 | H15 | 180.0° | 179.1° |
| C20 | C16 | C15 | C14 | 0.4° | 0.2° |
| C20 | C16 | C15 | C17 | 178.5° | 180.0° |
| C20 | C16 | C15 | O23 | 179.8° | 179.6° |
| C20 | C16 | C17 | O19 | 28.8° | 180.0° |
| C20 | C16 | C17 | O18 | 155.0° | 0.0° |
| C16 | C20 | C21 | H12 | 179.0° | 179.9° |
| C13 | C14 | C15 | C16 | 178.4° | 179.7° |
| C13 | C14 | C15 | O23 | 1.9° | 0.5° |
| C14 | C13 | C04 | H1 | 165.2° | 74.7° |
| C14 | C13 | H9 | H10 | 121.1° | 120.2° |
| C13 | C14 | C22 | H13 | 1.4° | 0.2° |
| C14 | C15 | O23 | B02 | 49.9° | 21.0° |
| C14 | C15 | C16 | O23 | 179.7° | 179.8° |
| C14 | C15 | C16 | C17 | 179.0° | 179.7° |
| C15 | C14 | C13 | H9 | 74.1° | 135.7° |
| C15 | C14 | C13 | H10 | 165.2° | 104.1° |
| C15 | C14 | C22 | H13 | 179.2° | 179.8° |
| B02 | O23 | C15 | C16 | 130.4° | 159.1° |
| O23 | B02 | C04 | H1 | 122.9° | 53.8° |
| O23 | B02 | O01 | H14 | 69.2° | 60.0° |
| O23 | B02 | O03 | H15 | 48.1° | 60.0° |
| O01 | B02 | O23 | C15 | 173.4° | 172.3° |
| O01 | B02 | C04 | H1 | 0.3° | 66.0° |
| O01 | B02 | O03 | H15 | 61.1° | 60.4° |
| C15 | C16 | C17 | O19 | 149.7° | 0.0° |
| C15 | C16 | C17 | O18 | 26.5° | 180.0° |
| C15 | C16 | C20 | H11 | 179.3° | 180.0° |
| C17 | C16 | C15 | O23 | 1.3° | 0.4° |
| C16 | C17 | O19 | O18 | 176.1° | 180.0° |
| C17 | C16 | C20 | H11 | 0.8° | 0.1° |
| C16 | C17 | O18 | H16 | 176.0° | 180.0° |
| O19 | C17 | O18 | H16 | 0.0° | 0.0° |
| H1 | C04 | C13 | H9 | 45.5° | 45.2° |
| H1 | C04 | C13 | H10 | 75.2° | 165.4° |
| H4 | C08 | C09 | H5 | 0.4° | 0.1° |
| H5 | C09 | C10 | H6 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 0.3° | 0.4° |
| H11 | C20 | C21 | H12 | 1.0° | 0.1° |
| H12 | C21 | C22 | H13 | 1.1° | 0.1° |






