UKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| B9 | O12 | sing | 1.42Å | 1.42Å | |
| B9 | C8 | sing | 1.57Å | 1.57Å | |
| B9 | O13 | sing | 1.42Å | 1.42Å | |
| C8 | N6 | sing | 1.46Å | 1.45Å | |
| N6 | C3 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O5 | doub | 1.21Å | 1.21Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| O15 | C7 | doub | 1.21Å | 1.22Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N16 | sing | 1.33Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.33Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| O12 | H26 | sing | 0.97Å | 0.95Å | |
| O13 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 119.5° | 120.0° |
| C28 | C27 | C26 | 120.4° | 120.0° |
| C28 | C27 | H16 | 119.8° | 120.0° |
| C27 | C28 | H17 | 120.2° | 120.0° |
| C28 | C29 | C24 | 120.2° | 120.0° |
| C29 | C28 | H17 | 120.2° | 120.0° |
| C28 | C29 | H18 | 119.9° | 120.0° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C27 | C26 | H15 | 119.9° | 120.0° |
| C26 | C27 | H16 | 119.8° | 120.0° |
| C29 | C24 | C25 | 120.2° | 120.0° |
| C29 | C24 | C23 | 119.7° | 120.0° |
| C24 | C29 | H18 | 119.9° | 120.0° |
| C26 | C25 | C24 | 119.6° | 120.0° |
| C26 | C25 | H14 | 120.2° | 120.0° |
| C25 | C26 | H15 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.2° | 120.0° |
| C24 | C25 | H14 | 120.2° | 120.0° |
| C24 | C23 | C11 | 111.6° | 109.4° |
| C24 | C23 | H12 | 108.9° | 109.5° |
| C24 | C23 | H13 | 108.9° | 109.4° |
| C23 | C11 | C10 | 110.5° | 109.4° |
| C23 | C11 | H2 | 109.2° | 109.5° |
| C23 | C11 | H3 | 109.2° | 109.5° |
| C11 | C23 | H12 | 108.9° | 109.5° |
| C11 | C23 | H13 | 109.0° | 109.5° |
| C11 | C10 | C8 | 106.9° | 109.4° |
| C10 | C11 | H2 | 109.2° | 109.5° |
| C10 | C11 | H3 | 109.2° | 109.4° |
| C11 | C10 | H19 | 110.1° | 109.5° |
| C11 | C10 | H20 | 110.1° | 109.5° |
| C10 | C8 | B9 | 112.0° | 109.5° |
| C10 | C8 | N6 | 106.4° | 109.5° |
| C8 | C10 | H19 | 110.1° | 109.4° |
| C8 | C10 | H20 | 110.1° | 109.5° |
| C10 | C8 | H23 | 109.0° | 109.4° |
| O12 | B9 | C8 | 109.6° | 120.0° |
| O12 | B9 | O13 | 108.1° | 120.0° |
| B9 | O12 | H26 | 109.5° | 114.0° |
| C8 | B9 | O13 | 109.9° | 120.0° |
| B9 | C8 | N6 | 110.8° | 109.4° |
| B9 | C8 | H23 | 108.5° | 109.5° |
| B9 | O13 | H27 | 109.5° | 114.0° |
| C8 | N6 | C3 | 119.1° | 120.0° |
| N6 | C8 | H23 | 110.1° | 109.5° |
| C8 | N6 | H25 | 120.4° | 120.0° |
| N6 | C3 | O5 | 119.7° | 120.0° |
| N6 | C3 | C2 | 118.1° | 120.0° |
| C3 | N6 | H25 | 120.5° | 120.0° |
| C22 | C21 | C4 | 109.4° | 109.5° |
| C22 | C21 | H7 | 109.5° | 109.5° |
| C22 | C21 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.4° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C4 | C2 | 110.3° | 109.5° |
| C4 | C21 | H7 | 109.5° | 109.5° |
| C4 | C21 | H8 | 109.5° | 109.5° |
| C21 | C4 | H21 | 109.3° | 109.5° |
| C21 | C4 | H22 | 109.3° | 109.4° |
| O5 | C3 | C2 | 122.1° | 120.0° |
| C3 | C2 | C4 | 109.9° | 109.5° |
| C3 | C2 | N1 | 111.8° | 109.5° |
| C3 | C2 | H1 | 108.2° | 109.5° |
| C4 | C2 | N1 | 110.3° | 109.5° |
| C4 | C2 | H1 | 107.9° | 109.4° |
| C2 | C4 | H21 | 109.3° | 109.5° |
| C2 | C4 | H22 | 109.3° | 109.5° |
| C2 | N1 | C7 | 120.5° | 120.0° |
| N1 | C2 | H1 | 108.7° | 109.4° |
| C2 | N1 | H24 | 119.8° | 120.0° |
| O15 | C7 | N1 | 120.6° | 120.0° |
| O15 | C7 | C14 | 121.4° | 120.1° |
| N1 | C7 | C14 | 118.0° | 120.0° |
| C7 | N1 | H24 | 119.8° | 120.0° |
| C7 | C14 | C20 | 121.9° | 120.0° |
| C7 | C14 | N16 | 118.4° | 120.1° |
| C20 | C14 | N16 | 119.7° | 119.8° |
| C14 | C20 | N19 | 119.6° | 119.9° |
| C14 | C20 | H6 | 120.2° | 120.1° |
| C14 | N16 | C17 | 120.3° | 119.9° |
| C20 | N19 | C18 | 120.1° | 120.1° |
| N19 | C20 | H6 | 120.2° | 120.0° |
| N16 | C17 | C18 | 120.0° | 120.1° |
| N16 | C17 | H4 | 120.0° | 119.9° |
| N19 | C18 | C17 | 120.4° | 120.2° |
| N19 | C18 | H5 | 119.8° | 119.9° |
| C18 | C17 | H4 | 120.0° | 120.0° |
| C17 | C18 | H5 | 119.8° | 119.9° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.4° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H17 | 180.0° | 179.7° |
| C28 | C27 | C26 | H16 | 180.0° | 179.9° |
| C27 | C28 | C29 | C24 | 0.1° | 0.6° |
| C28 | C27 | C26 | C25 | 0.6° | 0.0° |
| C28 | C27 | C26 | H15 | 179.4° | 179.9° |
| C27 | C28 | C29 | H18 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.4° | 0.3° |
| C28 | C29 | C24 | H18 | 180.0° | 179.4° |
| C28 | C29 | C24 | C25 | 0.3° | 0.6° |
| C28 | C29 | C24 | C23 | 179.9° | 179.7° |
| C29 | C28 | C27 | H16 | 179.6° | 179.7° |
| C27 | C26 | C25 | H15 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.4° | 0.0° |
| C27 | C26 | C25 | H14 | 179.6° | 180.0° |
| C26 | C27 | C28 | H17 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.3° |
| C29 | C24 | C25 | C23 | 179.6° | 179.7° |
| C29 | C24 | C23 | C11 | 179.8° | 90.3° |
| C29 | C24 | C23 | H12 | 59.5° | 149.7° |
| C29 | C24 | C23 | H13 | 59.8° | 29.7° |
| C29 | C24 | C25 | H14 | 179.9° | 179.7° |
| C24 | C29 | C28 | H17 | 179.9° | 179.7° |
| C26 | C25 | C24 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 179.6° | 180.0° |
| C25 | C26 | C27 | H16 | 179.4° | 180.0° |
| C25 | C24 | C23 | C11 | 0.3° | 90.0° |
| C25 | C24 | C23 | H12 | 120.1° | 30.0° |
| C25 | C24 | C23 | H13 | 120.6° | 150.0° |
| C24 | C25 | C26 | H15 | 179.6° | 180.0° |
| C25 | C24 | C29 | H18 | 179.7° | 180.0° |
| C24 | C23 | C11 | H12 | 120.3° | 120.0° |
| C24 | C23 | C11 | H13 | 120.3° | 120.0° |
| C24 | C23 | C11 | C10 | 85.7° | 180.0° |
| C24 | C23 | C11 | H2 | 154.2° | 60.0° |
| C24 | C23 | C11 | H3 | 34.5° | 60.0° |
| C24 | C23 | H12 | H13 | 119.0° | 119.9° |
| C23 | C24 | C25 | H14 | 0.4° | 0.0° |
| C23 | C24 | C29 | H18 | 0.2° | 0.2° |
| C23 | C11 | C10 | H2 | 120.2° | 120.0° |
| C23 | C11 | C10 | H3 | 120.2° | 120.0° |
| C23 | C11 | C10 | C8 | 179.6° | 174.5° |
| C23 | C11 | H2 | H3 | 119.6° | 120.1° |
| C11 | C23 | H12 | H13 | 119.0° | 120.1° |
| C23 | C11 | C10 | H19 | 60.1° | 65.5° |
| C23 | C11 | C10 | H20 | 60.8° | 54.5° |
| C11 | C10 | C8 | H19 | 119.6° | 120.0° |
| C11 | C10 | C8 | H20 | 119.6° | 120.0° |
| C11 | C10 | C8 | B9 | 172.3° | 65.3° |
| C11 | C10 | C8 | N6 | 66.5° | 174.7° |
| C10 | C11 | H2 | H3 | 119.5° | 120.0° |
| C10 | C11 | C23 | H12 | 34.6° | 60.1° |
| C10 | C11 | C23 | H13 | 154.0° | 60.0° |
| C11 | C10 | H19 | H20 | 121.2° | 120.0° |
| C11 | C10 | C8 | H23 | 52.2° | 54.7° |
| C10 | C8 | B9 | O12 | 77.5° | 65.2° |
| C10 | C8 | B9 | N6 | 118.6° | 120.0° |
| C10 | C8 | B9 | H23 | 120.4° | 120.0° |
| C10 | C8 | B9 | O13 | 163.8° | 114.8° |
| C10 | C8 | N6 | H23 | 118.0° | 120.0° |
| C10 | C8 | N6 | C3 | 124.0° | 135.0° |
| C8 | C10 | C11 | H2 | 60.2° | 54.5° |
| C8 | C10 | C11 | H3 | 59.5° | 65.6° |
| C8 | C10 | H19 | H20 | 121.2° | 120.0° |
| C10 | C8 | N6 | H25 | 56.0° | 45.0° |
| O12 | B9 | C8 | O13 | 118.7° | 180.0° |
| O12 | B9 | C8 | N6 | 41.1° | 54.8° |
| O12 | B9 | C8 | H23 | 162.1° | 174.8° |
| O12 | B9 | O13 | H27 | 180.0° | 174.9° |
| B9 | C8 | N6 | H23 | 120.1° | 120.0° |
| B9 | C8 | N6 | C3 | 114.0° | 105.0° |
| B9 | C8 | C10 | H19 | 52.7° | 54.7° |
| B9 | C8 | C10 | H20 | 68.1° | 174.7° |
| B9 | C8 | N6 | H25 | 66.0° | 75.0° |
| C8 | B9 | O12 | H26 | 180.0° | 0.0° |
| C8 | B9 | O13 | H27 | 60.4° | 5.1° |
| O13 | B9 | C8 | N6 | 77.6° | 125.2° |
| O13 | B9 | C8 | H23 | 43.4° | 5.2° |
| O13 | B9 | O12 | H26 | 60.2° | 180.0° |
| C8 | N6 | C3 | H25 | 180.0° | 180.0° |
| C8 | N6 | C3 | O5 | 0.4° | 0.0° |
| C8 | N6 | C3 | C2 | 179.4° | 180.0° |
| N6 | C8 | C10 | H19 | 174.0° | 65.3° |
| N6 | C8 | C10 | H20 | 53.1° | 54.7° |
| N6 | C3 | O5 | C2 | 179.8° | 180.0° |
| N6 | C3 | C2 | C4 | 117.2° | 60.0° |
| N6 | C3 | C2 | N1 | 120.0° | 180.0° |
| N6 | C3 | C2 | H1 | 0.4° | 60.0° |
| C3 | N6 | C8 | H23 | 6.0° | 15.0° |
| C22 | C21 | C4 | H7 | 120.0° | 120.0° |
| C22 | C21 | C4 | H8 | 120.0° | 120.0° |
| C22 | C21 | C4 | C2 | 175.1° | 180.0° |
| C22 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C22 | C21 | C4 | H21 | 64.7° | 60.0° |
| C22 | C21 | C4 | H22 | 55.0° | 60.0° |
| C21 | C4 | C2 | C3 | 16.4° | 175.0° |
| C21 | C4 | C2 | H21 | 120.1° | 120.0° |
| C21 | C4 | C2 | H22 | 120.2° | 120.0° |
| C21 | C4 | C2 | N1 | 140.1° | 64.9° |
| C21 | C4 | C2 | H1 | 101.2° | 55.0° |
| C4 | C21 | H7 | H8 | 120.0° | 120.0° |
| C4 | C21 | C22 | H9 | 180.0° | 60.0° |
| C4 | C21 | C22 | H10 | 60.0° | 60.0° |
| C4 | C21 | C22 | H11 | 60.0° | 180.0° |
| C21 | C4 | H21 | H22 | 119.6° | 120.0° |
| O5 | C3 | C2 | C4 | 62.7° | 120.0° |
| O5 | C3 | C2 | N1 | 60.1° | 0.1° |
| O5 | C3 | C2 | H1 | 179.8° | 120.0° |
| O5 | C3 | N6 | H25 | 179.6° | 180.0° |
| C3 | C2 | C4 | N1 | 123.7° | 120.1° |
| C3 | C2 | C4 | H1 | 117.7° | 120.0° |
| C3 | C2 | N1 | H1 | 119.3° | 120.0° |
| C3 | C2 | N1 | C7 | 94.5° | 155.0° |
| C3 | C2 | C4 | H21 | 136.5° | 55.0° |
| C3 | C2 | C4 | H22 | 103.7° | 65.0° |
| C3 | C2 | N1 | H24 | 85.5° | 25.0° |
| C2 | C3 | N6 | H25 | 0.6° | 0.0° |
| C4 | C2 | N1 | H1 | 118.1° | 119.9° |
| C4 | C2 | N1 | C7 | 143.0° | 84.9° |
| C2 | C4 | C21 | H7 | 55.2° | 60.0° |
| C2 | C4 | C21 | H8 | 64.8° | 60.0° |
| C2 | C4 | H21 | H22 | 119.6° | 120.0° |
| C4 | C2 | N1 | H24 | 37.1° | 95.0° |
| C2 | N1 | C7 | O15 | 1.0° | 0.1° |
| C2 | N1 | C7 | H24 | 180.0° | 180.0° |
| C2 | N1 | C7 | C14 | 179.9° | 180.0° |
| N1 | C2 | C4 | H21 | 99.8° | 175.0° |
| N1 | C2 | C4 | H22 | 20.0° | 55.0° |
| O15 | C7 | N1 | C14 | 179.1° | 179.9° |
| O15 | C7 | C14 | C20 | 20.6° | 0.1° |
| O15 | C7 | C14 | N16 | 159.7° | 179.7° |
| O15 | C7 | N1 | H24 | 179.0° | 180.0° |
| N1 | C7 | C14 | C20 | 160.3° | 180.0° |
| N1 | C7 | C14 | N16 | 19.4° | 0.2° |
| C7 | N1 | C2 | H1 | 24.8° | 35.0° |
| C7 | C14 | C20 | N16 | 179.7° | 179.8° |
| C7 | C14 | C20 | N19 | 179.7° | 179.7° |
| C7 | C14 | N16 | C17 | 179.8° | 179.8° |
| C7 | C14 | C20 | H6 | 0.4° | 0.2° |
| C14 | C7 | N1 | H24 | 0.2° | 0.1° |
| C14 | C20 | N19 | H6 | 180.0° | 179.9° |
| C20 | C14 | N16 | C17 | 0.5° | 0.0° |
| C14 | C20 | N19 | C18 | 0.2° | 0.0° |
| N16 | C14 | C20 | N19 | 0.6° | 0.0° |
| C14 | N16 | C17 | C18 | 0.0° | 0.0° |
| C14 | N16 | C17 | H4 | 180.0° | 180.0° |
| N16 | C14 | C20 | H6 | 179.4° | 179.9° |
| C20 | N19 | C18 | C17 | 0.3° | 0.0° |
| C20 | N19 | C18 | H5 | 179.8° | 180.0° |
| N16 | C17 | C18 | N19 | 0.4° | 0.0° |
| N16 | C17 | C18 | H4 | 180.0° | 180.0° |
| N16 | C17 | C18 | H5 | 179.6° | 180.0° |
| N19 | C18 | C17 | H5 | 180.0° | 179.9° |
| N19 | C18 | C17 | H4 | 179.6° | 180.0° |
| C18 | N19 | C20 | H6 | 179.8° | 179.9° |
| H1 | C2 | C4 | H21 | 18.9° | 65.0° |
| H1 | C2 | C4 | H22 | 138.6° | 175.0° |
| H1 | C2 | N1 | H24 | 155.2° | 145.0° |
| H2 | C11 | C23 | H12 | 85.5° | 59.9° |
| H2 | C11 | C23 | H13 | 33.9° | 180.0° |
| H2 | C11 | C10 | H19 | 179.8° | 174.4° |
| H2 | C11 | C10 | H20 | 59.4° | 65.5° |
| H3 | C11 | C23 | H12 | 154.8° | 180.0° |
| H3 | C11 | C23 | H13 | 85.8° | 59.9° |
| H3 | C11 | C10 | H19 | 60.1° | 54.4° |
| H3 | C11 | C10 | H20 | 179.0° | 174.5° |
| H4 | C17 | C18 | H5 | 0.4° | 0.0° |
| H7 | C21 | C22 | H9 | 60.0° | 60.0° |
| H7 | C21 | C22 | H10 | 60.0° | 180.0° |
| H7 | C21 | C22 | H11 | 180.0° | 59.9° |
| H7 | C21 | C4 | H21 | 175.3° | 60.0° |
| H7 | C21 | C4 | H22 | 64.9° | 180.0° |
| H8 | C21 | C22 | H9 | 60.0° | 180.0° |
| H8 | C21 | C22 | H10 | 180.0° | 60.0° |
| H8 | C21 | C22 | H11 | 60.0° | 60.0° |
| H8 | C21 | C4 | H21 | 55.3° | 180.0° |
| H8 | C21 | C4 | H22 | 175.0° | 60.0° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H14 | C25 | C26 | H15 | 0.4° | 0.0° |
| H15 | C26 | C27 | H16 | 0.6° | 0.0° |
| H16 | C27 | C28 | H17 | 0.3° | 0.1° |
| H17 | C28 | C29 | H18 | 0.1° | 0.3° |
| H19 | C10 | C8 | H23 | 67.4° | 174.7° |
| H20 | C10 | C8 | H23 | 171.8° | 65.3° |
| H23 | C8 | N6 | H25 | 174.0° | 165.0° |
