UGN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | S08 | doub | 1.42Å | 1.47Å | |
| O17 | S08 | doub | 1.42Å | 1.46Å | |
| S08 | N07 | sing | 1.66Å | 1.70Å | |
| S08 | C10 | sing | 1.76Å | 1.81Å | |
| N07 | C18 | sing | 1.47Å | 1.46Å | |
| N07 | C06 | sing | 1.47Å | 1.44Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | N04 | sing | 1.47Å | 1.37Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | N04 | sing | 1.47Å | 1.35Å | |
| C03 | N04 | sing | 1.47Å | 1.29Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | S08 | O17 | 101.1° | 123.2° |
| O09 | S08 | N07 | 115.4° | 106.4° |
| O09 | S08 | C10 | 112.3° | 106.4° |
| O17 | S08 | N07 | 113.0° | 106.4° |
| O17 | S08 | C10 | 111.5° | 106.4° |
| N07 | S08 | C10 | 103.9° | 107.2° |
| S08 | N07 | C18 | 119.8° | 120.9° |
| S08 | N07 | C06 | 116.3° | 120.9° |
| S08 | C10 | C15 | 117.8° | 120.0° |
| S08 | C10 | C11 | 120.6° | 120.1° |
| C18 | N07 | C06 | 107.1° | 118.3° |
| N07 | C18 | C19 | 115.5° | 108.5° |
| N07 | C18 | H18 | 107.9° | 109.6° |
| N07 | C18 | H19 | 107.9° | 109.8° |
| N07 | C06 | C05 | 111.6° | 108.5° |
| N07 | C06 | H9 | 108.9° | 109.7° |
| N07 | C06 | H10 | 108.9° | 109.8° |
| C18 | C19 | N04 | 112.7° | 109.3° |
| C19 | C18 | H18 | 107.9° | 109.7° |
| C19 | C18 | H19 | 108.0° | 109.6° |
| C18 | C19 | H20 | 108.7° | 109.5° |
| C18 | C19 | H21 | 108.7° | 109.5° |
| C19 | N04 | C05 | 109.2° | 111.3° |
| C19 | N04 | C03 | 112.1° | 111.0° |
| N04 | C19 | H20 | 108.7° | 109.5° |
| N04 | C19 | H21 | 108.6° | 109.5° |
| C06 | C05 | N04 | 112.7° | 109.4° |
| C06 | C05 | H7 | 108.7° | 109.5° |
| C06 | C05 | H8 | 108.6° | 109.5° |
| C05 | C06 | H9 | 108.9° | 109.6° |
| C05 | C06 | H10 | 108.9° | 109.6° |
| C05 | N04 | C03 | 108.3° | 111.0° |
| N04 | C05 | H7 | 108.7° | 109.5° |
| N04 | C05 | H8 | 108.6° | 109.5° |
| N04 | C03 | C02 | 109.4° | 109.5° |
| N04 | C03 | H5 | 109.5° | 109.5° |
| N04 | C03 | H6 | 109.5° | 109.5° |
| C03 | C02 | C01 | 114.6° | 109.4° |
| C03 | C02 | C20 | 112.0° | 109.5° |
| C03 | C02 | H4 | 105.2° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C15 | C10 | C11 | 121.6° | 120.0° |
| C10 | C15 | C14 | 119.5° | 120.0° |
| C10 | C15 | H14 | 120.2° | 120.1° |
| C10 | C11 | C12 | 118.9° | 120.1° |
| C10 | C11 | H11 | 120.5° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H13 | 120.4° | 120.0° |
| C14 | C15 | H14 | 120.2° | 120.0° |
| C01 | C02 | C20 | 113.6° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| C01 | C02 | H4 | 105.2° | 109.4° |
| C20 | C02 | H4 | 105.1° | 109.5° |
| C02 | C20 | H22 | 109.5° | 109.4° |
| C02 | C20 | H23 | 109.5° | 109.5° |
| C02 | C20 | H24 | 109.4° | 109.4° |
| C11 | C12 | C13 | 118.8° | 119.9° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| C14 | C13 | C12 | 121.8° | 120.0° |
| C14 | C13 | C16 | 116.2° | 120.0° |
| C13 | C14 | H13 | 120.4° | 120.0° |
| C12 | C13 | C16 | 122.0° | 120.0° |
| C13 | C12 | H12 | 120.6° | 120.0° |
| C13 | C16 | H15 | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.5° |
| C13 | C16 | H17 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.6° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H22 | C20 | H24 | 109.4° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | S08 | O17 | N07 | 123.9° | 123.0° |
| O09 | S08 | O17 | C10 | 119.5° | 122.9° |
| O09 | S08 | N07 | C10 | 123.3° | 113.5° |
| O09 | S08 | N07 | C18 | 75.6° | 23.5° |
| O09 | S08 | N07 | C06 | 153.1° | 156.5° |
| O09 | S08 | C10 | C15 | 27.6° | 156.5° |
| O09 | S08 | C10 | C11 | 153.4° | 23.8° |
| O17 | S08 | N07 | C10 | 121.0° | 113.5° |
| O17 | S08 | N07 | C18 | 168.8° | 156.5° |
| O17 | S08 | N07 | C06 | 37.5° | 23.5° |
| O17 | S08 | C10 | C15 | 140.3° | 23.6° |
| O17 | S08 | C10 | C11 | 40.8° | 156.8° |
| S08 | N07 | C18 | C06 | 135.2° | 180.0° |
| S08 | N07 | C18 | C19 | 178.1° | 128.8° |
| S08 | N07 | C06 | C05 | 172.2° | 128.8° |
| N07 | S08 | C10 | C15 | 97.7° | 90.0° |
| N07 | S08 | C10 | C11 | 81.3° | 89.7° |
| S08 | N07 | C06 | H9 | 67.5° | 9.1° |
| S08 | N07 | C06 | H10 | 51.9° | 111.4° |
| S08 | N07 | C18 | H18 | 57.2° | 111.5° |
| S08 | N07 | C18 | H19 | 61.0° | 9.0° |
| C10 | S08 | N07 | C18 | 47.7° | 90.0° |
| C10 | S08 | N07 | C06 | 83.6° | 90.0° |
| S08 | C10 | C15 | C11 | 178.9° | 179.6° |
| S08 | C10 | C15 | C14 | 179.3° | 179.7° |
| S08 | C10 | C11 | C12 | 179.7° | 179.7° |
| S08 | C10 | C11 | H11 | 0.3° | 0.4° |
| S08 | C10 | C15 | H14 | 0.7° | 0.4° |
| N07 | C18 | C19 | H18 | 120.9° | 119.7° |
| N07 | C18 | C19 | H19 | 120.9° | 119.9° |
| N07 | C18 | C19 | N04 | 50.1° | 53.8° |
| C18 | N07 | C06 | C05 | 50.7° | 51.2° |
| C18 | N07 | C06 | H9 | 69.6° | 170.9° |
| C18 | N07 | C06 | H10 | 171.0° | 68.6° |
| N07 | C18 | H18 | H19 | 117.2° | 120.6° |
| N07 | C18 | C19 | H20 | 70.4° | 66.2° |
| N07 | C18 | C19 | H21 | 170.5° | 173.7° |
| C06 | N07 | C18 | C19 | 46.7° | 51.2° |
| N07 | C06 | C05 | H9 | 120.3° | 119.7° |
| N07 | C06 | C05 | H10 | 120.3° | 119.9° |
| N07 | C06 | C05 | N04 | 62.0° | 53.8° |
| N07 | C06 | C05 | H7 | 177.5° | 173.8° |
| N07 | C06 | C05 | H8 | 58.4° | 66.2° |
| N07 | C06 | H9 | H10 | 119.0° | 120.6° |
| C06 | N07 | C18 | H18 | 167.6° | 68.5° |
| C06 | N07 | C18 | H19 | 74.2° | 171.0° |
| C18 | C19 | N04 | H20 | 120.5° | 120.0° |
| C18 | C19 | N04 | H21 | 120.5° | 119.9° |
| C18 | C19 | N04 | C05 | 54.9° | 63.1° |
| C18 | C19 | N04 | C03 | 175.0° | 172.7° |
| C19 | C18 | H18 | H19 | 117.3° | 120.4° |
| C18 | C19 | H20 | H21 | 118.6° | 120.0° |
| C19 | N04 | C05 | C06 | 61.6° | 63.1° |
| C19 | N04 | C05 | C03 | 122.4° | 124.1° |
| C19 | N04 | C03 | C02 | 94.1° | 159.8° |
| C19 | N04 | C03 | H5 | 145.9° | 39.8° |
| C19 | N04 | C03 | H6 | 25.9° | 80.3° |
| C19 | N04 | C05 | H7 | 177.9° | 176.9° |
| C19 | N04 | C05 | H8 | 58.8° | 56.8° |
| N04 | C19 | C18 | H18 | 170.9° | 65.9° |
| N04 | C19 | C18 | H19 | 70.8° | 173.8° |
| N04 | C19 | H20 | H21 | 118.5° | 120.1° |
| C06 | C05 | N04 | H7 | 120.5° | 120.0° |
| C06 | C05 | N04 | H8 | 120.5° | 120.0° |
| C06 | C05 | N04 | C03 | 176.0° | 172.7° |
| C06 | C05 | H7 | H8 | 118.5° | 120.1° |
| C05 | C06 | H9 | H10 | 119.0° | 120.4° |
| C05 | N04 | C03 | C02 | 145.3° | 75.9° |
| C05 | N04 | C03 | H5 | 25.3° | 164.1° |
| C05 | N04 | C03 | H6 | 94.7° | 44.0° |
| N04 | C05 | H7 | H8 | 118.5° | 120.1° |
| N04 | C05 | C06 | H9 | 58.3° | 173.6° |
| N04 | C05 | C06 | H10 | 177.7° | 66.0° |
| C05 | N04 | C19 | H20 | 65.6° | 56.8° |
| C05 | N04 | C19 | H21 | 175.4° | 177.0° |
| N04 | C03 | C02 | H5 | 120.0° | 120.0° |
| N04 | C03 | C02 | H6 | 120.0° | 120.0° |
| N04 | C03 | C02 | C01 | 175.4° | 65.2° |
| N04 | C03 | C02 | C20 | 53.3° | 174.8° |
| N04 | C03 | C02 | H4 | 60.4° | 54.7° |
| N04 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | N04 | C05 | H7 | 55.5° | 52.8° |
| C03 | N04 | C05 | H8 | 63.5° | 67.3° |
| C03 | N04 | C19 | H20 | 54.5° | 67.3° |
| C03 | N04 | C19 | H21 | 64.5° | 52.8° |
| C03 | C02 | C01 | C20 | 130.5° | 120.0° |
| C03 | C02 | C01 | H4 | 115.0° | 119.9° |
| C03 | C02 | C20 | H4 | 113.7° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 63.8° |
| C03 | C02 | C01 | H2 | 60.0° | 176.1° |
| C03 | C02 | C01 | H3 | 60.0° | 56.1° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C03 | C02 | C20 | H22 | 180.0° | 179.9° |
| C03 | C02 | C20 | H23 | 60.0° | 60.0° |
| C03 | C02 | C20 | H24 | 60.0° | 60.0° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C15 | C14 | H13 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C10 | C15 | H14 | 179.6° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | C16 | 179.7° | 179.9° |
| C01 | C02 | C20 | H4 | 114.5° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H5 | 64.6° | 54.9° |
| C01 | C02 | C03 | H6 | 55.4° | 174.8° |
| C01 | C02 | C20 | H22 | 48.1° | 59.9° |
| C01 | C02 | C20 | H23 | 168.2° | 180.0° |
| C01 | C02 | C20 | H24 | 71.8° | 60.0° |
| C20 | C02 | C01 | H1 | 49.5° | 176.1° |
| C20 | C02 | C01 | H2 | 70.5° | 56.0° |
| C20 | C02 | C01 | H3 | 169.5° | 63.9° |
| C20 | C02 | C03 | H5 | 66.7° | 65.2° |
| C20 | C02 | C03 | H6 | 173.2° | 54.8° |
| C02 | C20 | H22 | H23 | 120.0° | 120.0° |
| C02 | C20 | H22 | H24 | 120.0° | 119.9° |
| C02 | C20 | H23 | H24 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 180.0° | 180.0° |
| C14 | C13 | C12 | C16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 179.8° | 179.9° |
| C14 | C13 | C16 | H15 | 90.0° | 90.0° |
| C14 | C13 | C16 | H16 | 150.0° | 30.0° |
| C14 | C13 | C16 | H17 | 30.0° | 150.0° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C12 | C13 | C14 | H13 | 179.7° | 180.0° |
| C12 | C13 | C16 | H15 | 90.0° | 90.0° |
| C12 | C13 | C16 | H16 | 30.0° | 150.0° |
| C12 | C13 | C16 | H17 | 150.0° | 30.0° |
| C16 | C13 | C12 | H12 | 0.1° | 0.0° |
| C16 | C13 | C14 | H13 | 0.3° | 0.0° |
| C13 | C16 | H15 | H16 | 120.0° | 120.0° |
| C13 | C16 | H15 | H17 | 120.0° | 120.0° |
| C13 | C16 | H16 | H17 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 65.0° | 56.1° |
| H2 | C01 | C02 | H4 | 175.0° | 64.0° |
| H3 | C01 | C02 | H4 | 55.0° | 176.1° |
| H4 | C02 | C03 | H5 | 179.6° | 174.8° |
| H4 | C02 | C03 | H6 | 59.6° | 65.3° |
| H4 | C02 | C20 | H22 | 66.3° | 60.0° |
| H4 | C02 | C20 | H23 | 53.7° | 60.0° |
| H4 | C02 | C20 | H24 | 173.7° | 180.0° |
| H7 | C05 | C06 | H9 | 62.2° | 66.5° |
| H7 | C05 | C06 | H10 | 57.2° | 53.9° |
| H8 | C05 | C06 | H9 | 178.7° | 53.6° |
| H8 | C05 | C06 | H10 | 61.9° | 174.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
| H13 | C14 | C15 | H14 | 0.1° | 0.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | C19 | H20 | 50.5° | 174.1° |
| H18 | C18 | C19 | H21 | 68.6° | 54.0° |
| H19 | C18 | C19 | H20 | 168.7° | 53.8° |
| H19 | C18 | C19 | H21 | 49.6° | 66.3° |
| H22 | C20 | H23 | H24 | 120.0° | 120.0° |
