6UO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.53Å | 1.46Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C06 | C07 | sing | 1.53Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.47Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.46Å | |
| N03 | C08 | sing | 1.47Å | 1.52Å | |
| N03 | S02 | sing | 1.65Å | 1.68Å | |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| S02 | O30 | doub | 1.42Å | 1.46Å | |
| S02 | C23 | sing | 1.81Å | 1.81Å | |
| C14 | O13 | sing | 1.35Å | 1.40Å | |
| C14 | O21 | doub | 1.21Å | 1.18Å | |
| C09 | O10 | sing | 1.34Å | 1.39Å | |
| C09 | O22 | doub | 1.21Å | 1.20Å | |
| O13 | C12 | sing | 1.45Å | 1.41Å | |
| O10 | C11 | sing | 1.45Å | 1.41Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C05 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 109.8° | 109.3° |
| C05 | C06 | C07 | 113.0° | 109.5° |
| C06 | C05 | H17 | 109.4° | 109.5° |
| C06 | C05 | H18 | 109.4° | 109.5° |
| C05 | C06 | H19 | 108.6° | 109.4° |
| C05 | C06 | H20 | 108.6° | 109.5° |
| C05 | C04 | N03 | 111.0° | 108.8° |
| C05 | C04 | H15 | 109.1° | 109.6° |
| C05 | C04 | H16 | 109.1° | 109.7° |
| C04 | C05 | H17 | 109.4° | 109.5° |
| C04 | C05 | H18 | 109.4° | 109.5° |
| C06 | C07 | C08 | 112.5° | 109.3° |
| C07 | C06 | H19 | 108.6° | 109.4° |
| C07 | C06 | H20 | 108.6° | 109.5° |
| C06 | C07 | H21 | 108.7° | 109.5° |
| C06 | C07 | H22 | 108.7° | 109.5° |
| C18 | C17 | C16 | 118.7° | 119.3° |
| C17 | C18 | N19 | 120.9° | 121.1° |
| C18 | C17 | H3 | 120.6° | 120.3° |
| C17 | C18 | H4 | 119.5° | 119.5° |
| C17 | C16 | C15 | 118.6° | 118.3° |
| C16 | C17 | H3 | 120.6° | 120.4° |
| C17 | C16 | H5 | 120.7° | 120.8° |
| C18 | N19 | C20 | 121.8° | 121.9° |
| N19 | C18 | H4 | 119.5° | 119.4° |
| C04 | N03 | C08 | 116.2° | 118.7° |
| C04 | N03 | S02 | 120.8° | 120.6° |
| N03 | C04 | H15 | 109.1° | 109.6° |
| N03 | C04 | H16 | 109.1° | 109.6° |
| C07 | C08 | N03 | 112.9° | 108.8° |
| C07 | C08 | C09 | 109.3° | 109.6° |
| C08 | C07 | H21 | 108.7° | 109.5° |
| C08 | C07 | H22 | 108.7° | 109.5° |
| C07 | C08 | H23 | 108.9° | 109.6° |
| C16 | C15 | C20 | 119.5° | 118.8° |
| C16 | C15 | C14 | 120.1° | 120.5° |
| C15 | C16 | H5 | 120.7° | 120.9° |
| N19 | C20 | C15 | 120.4° | 120.6° |
| N19 | C20 | H6 | 119.8° | 119.7° |
| O01 | S02 | N03 | 107.0° | 104.3° |
| O01 | S02 | O30 | 104.5° | 121.0° |
| O01 | S02 | C23 | 113.8° | 110.6° |
| C08 | N03 | S02 | 122.9° | 120.6° |
| N03 | C08 | C09 | 107.5° | 109.6° |
| N03 | C08 | H23 | 109.0° | 109.7° |
| N03 | S02 | O30 | 110.7° | 104.3° |
| N03 | S02 | C23 | 109.3° | 104.5° |
| C20 | C15 | C14 | 120.3° | 120.6° |
| C15 | C20 | H6 | 119.8° | 119.7° |
| C15 | C14 | O13 | 121.7° | 120.0° |
| C15 | C14 | O21 | 119.0° | 120.1° |
| C08 | C09 | O10 | 118.3° | 120.0° |
| C08 | C09 | O22 | 122.0° | 120.0° |
| C09 | C08 | H23 | 109.2° | 109.6° |
| O30 | S02 | C23 | 111.3° | 110.6° |
| S02 | C23 | C24 | 108.3° | 109.5° |
| S02 | C23 | H7 | 109.7° | 109.5° |
| S02 | C23 | H8 | 109.8° | 109.4° |
| O13 | C14 | O21 | 119.3° | 120.0° |
| C14 | O13 | C12 | 113.6° | 117.0° |
| O10 | C09 | O22 | 119.7° | 120.0° |
| C09 | O10 | C11 | 110.6° | 117.0° |
| O13 | C12 | C11 | 111.0° | 109.5° |
| O13 | C12 | H13 | 109.1° | 109.5° |
| O13 | C12 | H14 | 109.1° | 109.4° |
| O10 | C11 | C12 | 109.5° | 109.5° |
| O10 | C11 | H1 | 109.5° | 109.5° |
| O10 | C11 | H2 | 109.5° | 109.5° |
| C28 | C29 | C24 | 118.6° | 120.0° |
| C29 | C28 | C27 | 121.1° | 120.0° |
| C29 | C28 | H11 | 119.4° | 119.9° |
| C28 | C29 | H12 | 120.7° | 120.1° |
| C29 | C24 | C23 | 119.9° | 120.0° |
| C29 | C24 | C25 | 120.8° | 120.0° |
| C24 | C29 | H12 | 120.7° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C24 | C23 | H7 | 109.8° | 109.5° |
| C24 | C23 | H8 | 109.8° | 109.5° |
| C28 | C27 | C26 | 119.3° | 120.0° |
| C28 | C27 | H10 | 120.3° | 120.0° |
| C27 | C28 | H11 | 119.4° | 120.0° |
| C12 | C11 | H1 | 109.4° | 109.5° |
| C12 | C11 | H2 | 109.4° | 109.4° |
| C11 | C12 | H13 | 109.1° | 109.5° |
| C11 | C12 | H14 | 109.1° | 109.4° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | H24 | 120.0° | 120.0° |
| C27 | C26 | C25 | 120.0° | 120.0° |
| C27 | C26 | H9 | 120.0° | 120.0° |
| C26 | C27 | H10 | 120.3° | 120.1° |
| C25 | C26 | H9 | 120.0° | 120.0° |
| C26 | C25 | H24 | 120.0° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C04 | H16 | 109.5° | 109.6° |
| H17 | C05 | H18 | 109.5° | 109.5° |
| H19 | C06 | H20 | 109.5° | 109.5° |
| H21 | C07 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H17 | 120.0° | 120.0° |
| C06 | C05 | C04 | H18 | 120.0° | 120.0° |
| C05 | C06 | C07 | H19 | 120.5° | 120.0° |
| C05 | C06 | C07 | H20 | 120.5° | 120.1° |
| C06 | C05 | C04 | N03 | 54.2° | 54.6° |
| C05 | C06 | C07 | C08 | 58.3° | 61.4° |
| C06 | C05 | C04 | H15 | 66.0° | 174.4° |
| C06 | C05 | C04 | H16 | 174.5° | 65.3° |
| C06 | C05 | H17 | H18 | 119.8° | 120.0° |
| C05 | C06 | H19 | H20 | 118.4° | 120.0° |
| C05 | C06 | C07 | H21 | 62.2° | 178.7° |
| C05 | C06 | C07 | H22 | 178.7° | 58.6° |
| C04 | C05 | C06 | C07 | 63.8° | 61.4° |
| C05 | C04 | N03 | H15 | 120.2° | 119.8° |
| C05 | C04 | N03 | H16 | 120.2° | 119.9° |
| C05 | C04 | N03 | C08 | 43.2° | 53.6° |
| C05 | C04 | N03 | S02 | 140.2° | 126.4° |
| C05 | C04 | H15 | H16 | 119.3° | 120.4° |
| C04 | C05 | H17 | H18 | 119.9° | 120.1° |
| C04 | C05 | C06 | H19 | 175.7° | 58.6° |
| C04 | C05 | C06 | H20 | 56.7° | 178.6° |
| C06 | C07 | C08 | H21 | 120.5° | 119.9° |
| C06 | C07 | C08 | H22 | 120.5° | 120.0° |
| C06 | C07 | C08 | N03 | 43.6° | 54.7° |
| C06 | C07 | C08 | C09 | 76.0° | 174.4° |
| C07 | C06 | C05 | H17 | 176.1° | 178.6° |
| C07 | C06 | C05 | H18 | 56.2° | 58.6° |
| C07 | C06 | H19 | H20 | 118.4° | 120.0° |
| C06 | C07 | H21 | H22 | 118.6° | 120.1° |
| C06 | C07 | C08 | H23 | 164.8° | 65.2° |
| C18 | C17 | C16 | H3 | 180.0° | 179.7° |
| C17 | C18 | N19 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | N19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C16 | H5 | 179.9° | 179.9° |
| C16 | C17 | C18 | N19 | 0.2° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.2° | 0.0° |
| C17 | C16 | C15 | C14 | 178.6° | 179.9° |
| C16 | C17 | C18 | H4 | 179.8° | 180.0° |
| C18 | N19 | C20 | C15 | 0.2° | 0.0° |
| N19 | C18 | C17 | H3 | 179.9° | 179.7° |
| C18 | N19 | C20 | H6 | 179.9° | 179.9° |
| C04 | N03 | C08 | C07 | 37.6° | 53.6° |
| C04 | N03 | S02 | O01 | 39.8° | 150.9° |
| C04 | N03 | C08 | S02 | 176.6° | 180.0° |
| C04 | N03 | C08 | C09 | 83.0° | 173.4° |
| C04 | N03 | S02 | O30 | 153.2° | 23.1° |
| C04 | N03 | S02 | C23 | 83.8° | 93.0° |
| N03 | C04 | H15 | H16 | 119.3° | 120.3° |
| N03 | C04 | C05 | H17 | 174.3° | 174.6° |
| N03 | C04 | C05 | H18 | 65.8° | 65.3° |
| C04 | N03 | C08 | H23 | 158.8° | 66.2° |
| C07 | C08 | N03 | C09 | 120.6° | 119.8° |
| C07 | C08 | N03 | H23 | 121.1° | 119.9° |
| C07 | C08 | N03 | S02 | 145.8° | 126.4° |
| C07 | C08 | C09 | H23 | 119.0° | 120.3° |
| C07 | C08 | C09 | O10 | 123.5° | 113.4° |
| C07 | C08 | C09 | O22 | 56.0° | 66.6° |
| C08 | C07 | C06 | H19 | 178.8° | 58.6° |
| C08 | C07 | C06 | H20 | 62.2° | 178.6° |
| C08 | C07 | H21 | H22 | 118.6° | 120.1° |
| C16 | C15 | C20 | N19 | 0.1° | 0.0° |
| C16 | C15 | C20 | C14 | 178.8° | 179.9° |
| C16 | C15 | C14 | O13 | 20.7° | 180.0° |
| C16 | C15 | C14 | O21 | 157.2° | 0.0° |
| C15 | C16 | C17 | H3 | 179.9° | 179.7° |
| C16 | C15 | C20 | H6 | 179.9° | 179.9° |
| N19 | C20 | C15 | H6 | 180.0° | 179.9° |
| N19 | C20 | C15 | C14 | 178.7° | 179.9° |
| C20 | N19 | C18 | H4 | 179.7° | 179.9° |
| O01 | S02 | N03 | C08 | 143.8° | 29.1° |
| O01 | S02 | N03 | O30 | 113.3° | 127.8° |
| O01 | S02 | N03 | C23 | 123.7° | 116.1° |
| O01 | S02 | O30 | C23 | 123.4° | 131.5° |
| O01 | S02 | C23 | C24 | 45.7° | 68.4° |
| O01 | S02 | C23 | H7 | 165.5° | 171.6° |
| O01 | S02 | C23 | H8 | 74.1° | 51.6° |
| N03 | C08 | C09 | H23 | 118.1° | 120.4° |
| C08 | N03 | S02 | O30 | 30.4° | 156.9° |
| C08 | N03 | S02 | C23 | 92.6° | 86.9° |
| N03 | C08 | C09 | O10 | 0.6° | 127.3° |
| N03 | C08 | C09 | O22 | 178.9° | 52.7° |
| C08 | N03 | C04 | H15 | 77.0° | 173.4° |
| C08 | N03 | C04 | H16 | 163.4° | 66.3° |
| N03 | C08 | C07 | H21 | 76.9° | 174.6° |
| N03 | C08 | C07 | H22 | 164.1° | 65.3° |
| S02 | N03 | C08 | C09 | 93.6° | 6.6° |
| N03 | S02 | O30 | C23 | 121.8° | 111.8° |
| N03 | S02 | C23 | C24 | 165.2° | 180.0° |
| N03 | S02 | C23 | H7 | 75.0° | 60.0° |
| N03 | S02 | C23 | H8 | 45.4° | 60.0° |
| S02 | N03 | C04 | H15 | 99.6° | 6.6° |
| S02 | N03 | C04 | H16 | 19.9° | 113.7° |
| S02 | N03 | C08 | H23 | 24.7° | 113.8° |
| C20 | C15 | C14 | O13 | 160.6° | 0.0° |
| C20 | C15 | C14 | O21 | 21.5° | 180.0° |
| C20 | C15 | C16 | H5 | 179.8° | 179.9° |
| C15 | C14 | O13 | O21 | 177.9° | 180.0° |
| C15 | C14 | O13 | C12 | 158.4° | 180.0° |
| C14 | C15 | C16 | H5 | 1.4° | 0.0° |
| C14 | C15 | C20 | H6 | 1.3° | 0.0° |
| C08 | C09 | O10 | O22 | 179.5° | 180.0° |
| C08 | C09 | O10 | C11 | 166.6° | 180.0° |
| C09 | C08 | C07 | H21 | 163.5° | 65.7° |
| C09 | C08 | C07 | H22 | 44.4° | 54.5° |
| O30 | S02 | C23 | C24 | 72.2° | 68.3° |
| O30 | S02 | C23 | H7 | 47.6° | 51.7° |
| O30 | S02 | C23 | H8 | 168.0° | 171.7° |
| S02 | C23 | C24 | C29 | 75.0° | 89.7° |
| S02 | C23 | C24 | H7 | 119.8° | 120.0° |
| S02 | C23 | C24 | H8 | 119.8° | 120.0° |
| S02 | C23 | C24 | C25 | 106.4° | 90.0° |
| S02 | C23 | H7 | H8 | 120.5° | 120.0° |
| C14 | O13 | C12 | C11 | 140.6° | 180.0° |
| C14 | O13 | C12 | H13 | 20.4° | 60.0° |
| C14 | O13 | C12 | H14 | 99.2° | 60.0° |
| O21 | C14 | O13 | C12 | 23.7° | 0.1° |
| C09 | O10 | C11 | C12 | 169.9° | 180.0° |
| C09 | O10 | C11 | H1 | 70.1° | 60.0° |
| C09 | O10 | C11 | H2 | 49.9° | 60.0° |
| O10 | C09 | C08 | H23 | 117.5° | 6.9° |
| O22 | C09 | O10 | C11 | 12.9° | 0.0° |
| O22 | C09 | C08 | H23 | 63.0° | 173.1° |
| O13 | C12 | C11 | O10 | 47.0° | 64.9° |
| O13 | C12 | C11 | H13 | 120.2° | 120.0° |
| O13 | C12 | C11 | H14 | 120.2° | 119.9° |
| O13 | C12 | C11 | H1 | 167.0° | 175.0° |
| O13 | C12 | C11 | H2 | 73.1° | 55.0° |
| O13 | C12 | H13 | H14 | 119.3° | 120.0° |
| O10 | C11 | C12 | H1 | 120.0° | 120.0° |
| O10 | C11 | C12 | H2 | 120.0° | 120.0° |
| O10 | C11 | H1 | H2 | 120.0° | 120.0° |
| O10 | C11 | C12 | H13 | 167.2° | 175.0° |
| O10 | C11 | C12 | H14 | 73.2° | 55.0° |
| C28 | C29 | C24 | H12 | 180.0° | 180.0° |
| C28 | C29 | C24 | C23 | 179.2° | 179.7° |
| C29 | C28 | C27 | H11 | 180.0° | 179.1° |
| C28 | C29 | C24 | C25 | 0.7° | 0.0° |
| C29 | C28 | C27 | C26 | 2.6° | 0.9° |
| C29 | C28 | C27 | H10 | 177.4° | 179.7° |
| C29 | C24 | C23 | C25 | 178.5° | 179.7° |
| C24 | C29 | C28 | C27 | 0.9° | 0.6° |
| C29 | C24 | C25 | C26 | 0.6° | 0.3° |
| C29 | C24 | C23 | H7 | 165.2° | 30.3° |
| C29 | C24 | C23 | H8 | 44.8° | 150.3° |
| C24 | C29 | C28 | H11 | 179.1° | 179.7° |
| C29 | C24 | C25 | H24 | 179.4° | 179.7° |
| C23 | C24 | C25 | C26 | 179.1° | 180.0° |
| C24 | C23 | H7 | H8 | 120.6° | 120.0° |
| C23 | C24 | C29 | H12 | 0.8° | 0.3° |
| C23 | C24 | C25 | H24 | 0.9° | 0.0° |
| C28 | C27 | C26 | H10 | 180.0° | 179.4° |
| C28 | C27 | C26 | C25 | 2.7° | 0.6° |
| C28 | C27 | C26 | H9 | 177.4° | 179.4° |
| C27 | C28 | C29 | H12 | 179.1° | 179.4° |
| C12 | C11 | H1 | H2 | 119.9° | 120.0° |
| C11 | C12 | H13 | H14 | 119.3° | 120.0° |
| C24 | C25 | C26 | C27 | 1.1° | 0.0° |
| C24 | C25 | C26 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | H7 | 13.3° | 150.0° |
| C25 | C24 | C23 | H8 | 133.7° | 30.0° |
| C24 | C25 | C26 | H9 | 178.9° | 180.0° |
| C25 | C24 | C29 | H12 | 179.3° | 180.0° |
| C27 | C26 | C25 | H9 | 180.0° | 180.0° |
| C26 | C27 | C28 | H11 | 177.4° | 180.0° |
| C27 | C26 | C25 | H24 | 178.9° | 180.0° |
| C25 | C26 | C27 | H10 | 177.3° | 180.0° |
| H1 | C11 | C12 | H13 | 72.8° | 55.0° |
| H1 | C11 | C12 | H14 | 46.8° | 65.0° |
| H2 | C11 | C12 | H13 | 47.2° | 65.0° |
| H2 | C11 | C12 | H14 | 166.7° | 175.0° |
| H3 | C17 | C18 | H4 | 0.1° | 0.3° |
| H3 | C17 | C16 | H5 | 0.1° | 0.2° |
| H9 | C26 | C27 | H10 | 2.6° | 0.0° |
| H9 | C26 | C25 | H24 | 1.1° | 0.0° |
| H10 | C27 | C28 | H11 | 2.6° | 0.6° |
| H11 | C28 | C29 | H12 | 0.9° | 0.3° |
| H15 | C04 | C05 | H17 | 54.0° | 65.6° |
| H15 | C04 | C05 | H18 | 174.0° | 54.5° |
| H16 | C04 | C05 | H17 | 65.5° | 54.7° |
| H16 | C04 | C05 | H18 | 54.4° | 174.8° |
| H17 | C05 | C06 | H19 | 55.6° | 61.4° |
| H17 | C05 | C06 | H20 | 63.4° | 58.6° |
| H18 | C05 | C06 | H19 | 64.3° | 178.6° |
| H18 | C05 | C06 | H20 | 176.7° | 61.4° |
| H19 | C06 | C07 | H21 | 58.3° | 61.3° |
| H19 | C06 | C07 | H22 | 60.8° | 178.6° |
| H20 | C06 | C07 | H21 | 177.3° | 58.7° |
| H20 | C06 | C07 | H22 | 58.2° | 61.4° |
| H21 | C07 | C08 | H23 | 44.3° | 54.7° |
| H22 | C07 | C08 | H23 | 74.7° | 174.8° |
