UFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C17 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| O16 | B14 | sing | 1.42Å | 1.43Å | |
| C12 | B14 | sing | 1.57Å | 1.61Å | |
| C12 | N13 | sing | 1.46Å | 1.46Å | |
| B14 | O15 | sing | 1.42Å | 1.46Å | |
| N13 | C20 | sing | 1.35Å | 1.34Å | |
| C20 | O21 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C7 | sing | 1.35Å | 1.35Å | |
| O8 | C7 | doub | 1.22Å | 1.21Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C1 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N13 | H22 | sing | 0.97Å | 1.00Å | |
| N18 | H23 | sing | 0.97Å | 1.00Å | |
| O15 | H24 | sing | 0.97Å | 0.95Å | |
| O16 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C10 | C11 | 111.8° | 109.5° |
| C17 | C10 | C9 | 108.3° | 109.5° |
| C10 | C17 | H6 | 109.5° | 109.4° |
| C10 | C17 | H7 | 109.5° | 109.5° |
| C10 | C17 | H8 | 109.5° | 109.5° |
| C17 | C10 | H17 | 107.8° | 109.4° |
| C11 | C10 | C9 | 113.3° | 109.5° |
| C10 | C11 | C12 | 117.3° | 109.5° |
| C10 | C11 | H3 | 107.5° | 109.5° |
| C10 | C11 | H4 | 107.5° | 109.4° |
| C11 | C10 | H17 | 107.6° | 109.4° |
| C9 | C10 | H17 | 107.9° | 109.4° |
| C10 | C9 | H19 | 109.5° | 109.4° |
| C10 | C9 | H20 | 109.5° | 109.5° |
| C10 | C9 | H21 | 109.4° | 109.5° |
| C11 | C12 | B14 | 111.7° | 109.5° |
| C11 | C12 | N13 | 104.5° | 109.4° |
| C12 | C11 | H3 | 107.5° | 109.5° |
| C12 | C11 | H4 | 107.5° | 109.5° |
| C11 | C12 | H5 | 109.9° | 109.4° |
| O16 | B14 | C12 | 108.1° | 120.0° |
| O16 | B14 | O15 | 106.5° | 120.0° |
| B14 | O16 | H25 | 109.5° | 114.0° |
| B14 | C12 | N13 | 110.9° | 109.5° |
| C12 | B14 | O15 | 117.0° | 120.0° |
| B14 | C12 | H5 | 108.9° | 109.5° |
| C12 | N13 | C20 | 120.3° | 120.0° |
| N13 | C12 | H5 | 110.9° | 109.5° |
| C12 | N13 | H22 | 119.8° | 120.0° |
| B14 | O15 | H24 | 109.5° | 114.0° |
| N13 | C20 | O21 | 119.0° | 120.0° |
| N13 | C20 | C19 | 117.4° | 120.0° |
| C20 | N13 | H22 | 119.8° | 120.0° |
| O21 | C20 | C19 | 123.6° | 120.0° |
| C20 | C19 | C22 | 109.1° | 109.5° |
| C20 | C19 | N18 | 112.7° | 109.5° |
| C20 | C19 | H9 | 109.3° | 109.5° |
| C22 | C19 | N18 | 106.5° | 109.4° |
| C19 | C22 | C23 | 110.8° | 109.5° |
| C22 | C19 | H9 | 109.2° | 109.5° |
| C19 | C22 | H10 | 109.1° | 109.5° |
| C19 | C22 | H11 | 109.1° | 109.5° |
| C19 | N18 | C7 | 124.8° | 120.0° |
| N18 | C19 | H9 | 110.1° | 109.4° |
| C19 | N18 | H23 | 117.6° | 120.0° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C22 | C23 | C28 | 119.1° | 120.0° |
| C23 | C22 | H10 | 109.2° | 109.5° |
| C23 | C22 | H11 | 109.1° | 109.5° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C24 | C23 | C28 | 120.4° | 120.0° |
| C23 | C24 | H12 | 120.3° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | H12 | 120.3° | 120.0° |
| C24 | C25 | H13 | 120.0° | 120.0° |
| C23 | C28 | C27 | 120.1° | 119.9° |
| C23 | C28 | H16 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.0° |
| C26 | C25 | H13 | 120.0° | 120.0° |
| C25 | C26 | H14 | 119.7° | 120.0° |
| C28 | C27 | C26 | 119.5° | 120.1° |
| C28 | C27 | H15 | 120.2° | 120.0° |
| C27 | C28 | H16 | 119.9° | 120.1° |
| N18 | C7 | O8 | 122.3° | 120.0° |
| N18 | C7 | C5 | 116.8° | 120.1° |
| C7 | N18 | H23 | 117.6° | 120.0° |
| O8 | C7 | C5 | 120.9° | 120.0° |
| C27 | C26 | H14 | 119.7° | 120.1° |
| C26 | C27 | H15 | 120.3° | 120.0° |
| C7 | C5 | N6 | 119.3° | 120.0° |
| C7 | C5 | C4 | 120.9° | 120.1° |
| N6 | C5 | C4 | 119.7° | 119.8° |
| C5 | N6 | C1 | 121.3° | 119.9° |
| C5 | C4 | N3 | 118.3° | 119.9° |
| C5 | C4 | H18 | 120.9° | 120.0° |
| N6 | C1 | C2 | 118.9° | 120.1° |
| N6 | C1 | H1 | 120.6° | 119.9° |
| C4 | N3 | C2 | 121.7° | 120.1° |
| N3 | C4 | H18 | 120.8° | 120.1° |
| C1 | C2 | N3 | 120.1° | 120.2° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| N3 | C2 | H2 | 120.0° | 119.9° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.4° |
| H19 | C9 | H20 | 109.4° | 109.5° |
| H19 | C9 | H21 | 109.5° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C10 | C11 | C9 | 122.7° | 120.1° |
| C17 | C10 | C11 | H17 | 118.1° | 120.0° |
| C17 | C10 | C9 | H17 | 116.3° | 120.0° |
| C17 | C10 | C11 | C12 | 50.0° | 174.1° |
| C17 | C10 | C11 | H3 | 71.1° | 54.0° |
| C17 | C10 | C11 | H4 | 171.2° | 66.0° |
| C10 | C17 | H6 | H7 | 120.0° | 120.0° |
| C10 | C17 | H6 | H8 | 120.0° | 120.0° |
| C10 | C17 | H7 | H8 | 120.0° | 120.1° |
| C17 | C10 | C9 | H19 | 180.0° | 67.0° |
| C17 | C10 | C9 | H20 | 60.0° | 173.0° |
| C17 | C10 | C9 | H21 | 60.0° | 53.0° |
| C11 | C10 | C9 | H17 | 119.1° | 120.0° |
| C10 | C11 | C12 | H3 | 121.1° | 120.0° |
| C10 | C11 | C12 | H4 | 121.1° | 120.0° |
| C10 | C11 | C12 | B14 | 158.6° | 177.6° |
| C10 | C11 | C12 | N13 | 81.5° | 62.3° |
| C10 | C11 | H3 | H4 | 116.4° | 119.9° |
| C10 | C11 | C12 | H5 | 37.6° | 57.7° |
| C11 | C10 | C17 | H6 | 180.0° | 60.0° |
| C11 | C10 | C17 | H7 | 60.0° | 180.0° |
| C11 | C10 | C17 | H8 | 60.0° | 59.9° |
| C11 | C10 | C9 | H19 | 55.4° | 53.1° |
| C11 | C10 | C9 | H20 | 175.4° | 66.9° |
| C11 | C10 | C9 | H21 | 64.6° | 173.0° |
| C9 | C10 | C11 | C12 | 72.7° | 65.9° |
| C9 | C10 | C11 | H3 | 166.2° | 174.1° |
| C9 | C10 | C11 | H4 | 48.5° | 54.1° |
| C9 | C10 | C17 | H6 | 54.5° | 60.0° |
| C9 | C10 | C17 | H7 | 174.5° | 59.9° |
| C9 | C10 | C17 | H8 | 65.5° | 180.0° |
| C10 | C9 | H19 | H20 | 120.0° | 120.0° |
| C10 | C9 | H19 | H21 | 120.0° | 120.0° |
| C10 | C9 | H20 | H21 | 120.0° | 120.0° |
| C11 | C12 | B14 | O16 | 56.2° | 29.3° |
| C11 | C12 | B14 | N13 | 116.1° | 120.0° |
| C11 | C12 | B14 | H5 | 121.5° | 120.0° |
| C11 | C12 | N13 | H5 | 118.4° | 120.0° |
| C11 | C12 | B14 | O15 | 176.2° | 150.7° |
| C11 | C12 | N13 | C20 | 138.9° | 135.1° |
| C12 | C11 | H3 | H4 | 116.5° | 120.0° |
| C12 | C11 | C10 | H17 | 168.1° | 54.1° |
| C11 | C12 | N13 | H22 | 41.1° | 45.0° |
| O16 | B14 | C12 | O15 | 120.1° | 180.0° |
| O16 | B14 | C12 | N13 | 59.9° | 149.3° |
| O16 | B14 | C12 | H5 | 177.7° | 90.7° |
| O16 | B14 | O15 | H24 | 180.0° | 180.0° |
| B14 | C12 | N13 | H5 | 121.2° | 120.1° |
| B14 | C12 | N13 | C20 | 100.7° | 105.0° |
| B14 | C12 | C11 | H3 | 37.5° | 62.3° |
| B14 | C12 | C11 | H4 | 80.3° | 57.7° |
| B14 | C12 | N13 | H22 | 79.3° | 74.9° |
| C12 | B14 | O15 | H24 | 59.1° | 0.0° |
| C12 | B14 | O16 | H25 | 180.0° | 3.4° |
| N13 | C12 | B14 | O15 | 60.1° | 30.8° |
| C12 | N13 | C20 | H22 | 180.0° | 179.9° |
| C12 | N13 | C20 | O21 | 0.4° | 0.1° |
| C12 | N13 | C20 | C19 | 179.5° | 180.0° |
| N13 | C12 | C11 | H3 | 157.4° | 57.7° |
| N13 | C12 | C11 | H4 | 39.7° | 177.7° |
| O15 | B14 | C12 | H5 | 62.2° | 89.3° |
| O15 | B14 | O16 | H25 | 53.5° | 176.5° |
| N13 | C20 | O21 | C19 | 179.9° | 179.9° |
| N13 | C20 | C19 | C22 | 107.2° | 60.0° |
| N13 | C20 | C19 | N18 | 134.7° | 179.9° |
| C20 | N13 | C12 | H5 | 20.5° | 15.1° |
| N13 | C20 | C19 | H9 | 12.1° | 60.1° |
| O21 | C20 | C19 | C22 | 72.9° | 119.9° |
| O21 | C20 | C19 | N18 | 45.2° | 0.0° |
| O21 | C20 | C19 | H9 | 167.8° | 120.0° |
| O21 | C20 | N13 | H22 | 179.6° | 180.0° |
| C20 | C19 | C22 | N18 | 121.8° | 120.0° |
| C20 | C19 | C22 | H9 | 119.3° | 120.1° |
| C20 | C19 | N18 | H9 | 122.2° | 120.0° |
| C20 | C19 | C22 | C23 | 155.8° | 175.0° |
| C20 | C19 | N18 | C7 | 98.3° | 155.0° |
| C20 | C19 | C22 | H10 | 35.6° | 55.0° |
| C20 | C19 | C22 | H11 | 84.0° | 65.0° |
| C19 | C20 | N13 | H22 | 0.5° | 0.1° |
| C20 | C19 | N18 | H23 | 81.8° | 25.0° |
| C22 | C19 | N18 | H9 | 118.2° | 120.0° |
| C19 | C22 | C23 | H10 | 120.2° | 120.0° |
| C19 | C22 | C23 | H11 | 120.2° | 120.0° |
| C19 | C22 | C23 | C24 | 20.7° | 89.8° |
| C19 | C22 | C23 | C28 | 159.2° | 90.0° |
| C22 | C19 | N18 | C7 | 142.2° | 85.0° |
| C19 | C22 | H10 | H11 | 119.4° | 120.0° |
| C22 | C19 | N18 | H23 | 37.8° | 95.0° |
| N18 | C19 | C22 | C23 | 82.4° | 65.0° |
| C19 | N18 | C7 | H23 | 180.0° | 180.0° |
| C19 | N18 | C7 | O8 | 0.9° | 0.0° |
| C19 | N18 | C7 | C5 | 179.1° | 180.0° |
| N18 | C19 | C22 | H10 | 157.4° | 175.0° |
| N18 | C19 | C22 | H11 | 37.8° | 55.0° |
| C22 | C23 | C24 | C28 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C28 | C27 | 179.7° | 179.8° |
| C23 | C22 | C19 | H9 | 36.4° | 54.9° |
| C23 | C22 | H10 | H11 | 119.4° | 120.0° |
| C22 | C23 | C24 | H12 | 0.3° | 0.0° |
| C22 | C23 | C28 | H16 | 0.3° | 0.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C24 | C23 | C28 | C27 | 0.3° | 0.5° |
| C24 | C23 | C22 | H10 | 99.5° | 150.3° |
| C24 | C23 | C22 | H11 | 140.9° | 30.3° |
| C23 | C24 | C25 | H13 | 180.0° | 179.9° |
| C24 | C23 | C28 | H16 | 179.7° | 179.7° |
| C25 | C24 | C23 | C28 | 0.4° | 0.3° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C24 | C25 | C26 | H14 | 179.6° | 180.0° |
| C23 | C28 | C27 | H16 | 180.0° | 179.8° |
| C23 | C28 | C27 | C26 | 0.1° | 0.4° |
| C28 | C23 | C22 | H10 | 80.6° | 30.0° |
| C28 | C23 | C22 | H11 | 39.0° | 150.0° |
| C28 | C23 | C24 | H12 | 179.6° | 179.7° |
| C23 | C28 | C27 | H15 | 179.9° | 179.7° |
| C25 | C26 | C27 | C28 | 0.5° | 0.2° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | H12 | 180.0° | 180.0° |
| C25 | C26 | C27 | H15 | 179.5° | 180.0° |
| C28 | C27 | C26 | H15 | 180.0° | 179.9° |
| C28 | C27 | C26 | H14 | 179.5° | 179.8° |
| N18 | C7 | O8 | C5 | 180.0° | 180.0° |
| N18 | C7 | C5 | N6 | 5.7° | 0.0° |
| N18 | C7 | C5 | C4 | 172.6° | 179.4° |
| C7 | N18 | C19 | H9 | 23.9° | 35.0° |
| O8 | C7 | C5 | N6 | 174.2° | 180.0° |
| O8 | C7 | C5 | C4 | 7.4° | 0.5° |
| O8 | C7 | N18 | H23 | 179.1° | 180.0° |
| C27 | C26 | C25 | H13 | 179.6° | 180.0° |
| C26 | C27 | C28 | H16 | 179.9° | 179.8° |
| C7 | C5 | N6 | C4 | 178.4° | 179.4° |
| C7 | C5 | N6 | C1 | 179.7° | 180.0° |
| C7 | C5 | C4 | N3 | 179.2° | 179.7° |
| C7 | C5 | C4 | H18 | 0.8° | 0.3° |
| C5 | C7 | N18 | H23 | 0.8° | 0.0° |
| N6 | C5 | C4 | N3 | 0.9° | 0.9° |
| C5 | N6 | C1 | C2 | 0.8° | 0.0° |
| C5 | N6 | C1 | H1 | 179.2° | 179.7° |
| N6 | C5 | C4 | H18 | 179.1° | 179.8° |
| C4 | C5 | N6 | C1 | 1.3° | 0.6° |
| C5 | C4 | N3 | H18 | 180.0° | 179.4° |
| C5 | C4 | N3 | C2 | 0.1° | 0.6° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| N6 | C1 | C2 | N3 | 0.2° | 0.3° |
| N6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C4 | N3 | C2 | C1 | 0.6° | 0.0° |
| C4 | N3 | C2 | H2 | 179.4° | 180.0° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | N3 | C4 | H18 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H3 | C11 | C12 | H5 | 83.5° | 177.7° |
| H3 | C11 | C10 | H17 | 47.0° | 66.0° |
| H4 | C11 | C12 | H5 | 158.7° | 62.3° |
| H4 | C11 | C10 | H17 | 70.7° | 174.1° |
| H5 | C12 | N13 | H22 | 159.5° | 165.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H6 | C17 | C10 | H17 | 62.0° | NaN° |
| H7 | C17 | C10 | H17 | 58.0° | 60.0° |
| H8 | C17 | C10 | H17 | 178.0° | 60.0° |
| H9 | C19 | C22 | H10 | 83.8° | 65.0° |
| H9 | C19 | C22 | H11 | 156.6° | 175.0° |
| H9 | C19 | N18 | H23 | 156.0° | 145.0° |
| H12 | C24 | C25 | H13 | 0.0° | 0.1° |
| H13 | C25 | C26 | H14 | 0.4° | 0.1° |
| H14 | C26 | C27 | H15 | 0.5° | 0.0° |
| H15 | C27 | C28 | H16 | 0.1° | 0.1° |
| H17 | C10 | C9 | H19 | 63.7° | 173.1° |
| H17 | C10 | C9 | H20 | 56.3° | 53.1° |
| H17 | C10 | C9 | H21 | 176.3° | 67.0° |
| H19 | C9 | H20 | H21 | 120.0° | 120.0° |
