U0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C13 | doub | 1.31Å | 1.43Å | |
| S11 | C10 | sing | 1.71Å | 1.61Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.62Å | Aromatic |
| C10 | C09 | doub | 1.35Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.57Å | |
| C13 | N15 | sing | 1.38Å | 1.28Å | |
| C12 | C16 | doub | 1.35Å | 1.43Å | Aromatic |
| C09 | C16 | sing | 1.39Å | 1.50Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.51Å | |
| C17 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.48Å | |
| N05 | C04 | sing | 1.35Å | 1.46Å | |
| O20 | C04 | doub | 1.21Å | 1.16Å | |
| C04 | C02 | sing | 1.51Å | 1.58Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | O21 | sing | 1.43Å | 1.45Å | |
| C02 | C03 | sing | 1.53Å | 1.58Å | |
| O21 | C22 | sing | 1.36Å | 1.44Å | |
| C29 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| F28 | C27 | sing | 1.35Å | 1.36Å | |
| C27 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | CL26 | sing | 1.74Å | 1.76Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 118.5° | 120.0° |
| N14 | C13 | N15 | 123.5° | 120.0° |
| C13 | N14 | H142 | 112.0° | 120.0° |
| C10 | S11 | C12 | 100.0° | 91.7° |
| S11 | C10 | C09 | 108.7° | 110.7° |
| S11 | C10 | H101 | 125.6° | 124.6° |
| S11 | C12 | C13 | 127.1° | 125.3° |
| S11 | C12 | C16 | 111.5° | 109.5° |
| C10 | C09 | C16 | 111.7° | 114.5° |
| C10 | C09 | C08 | 126.2° | 122.7° |
| C09 | C10 | H101 | 125.7° | 124.7° |
| C12 | C13 | N15 | 117.9° | 120.0° |
| C13 | C12 | C16 | 121.4° | 125.2° |
| C13 | N15 | H151 | 120.0° | 120.0° |
| C13 | N15 | H1 | 120.0° | 120.1° |
| C12 | C16 | C09 | 108.1° | 113.5° |
| C12 | C16 | H161 | 125.9° | 123.2° |
| C16 | C09 | C08 | 122.1° | 122.7° |
| C09 | C16 | H161 | 125.9° | 123.3° |
| C09 | C08 | C17 | 118.7° | 120.1° |
| C09 | C08 | C07 | 119.5° | 120.1° |
| C08 | C17 | C18 | 119.5° | 120.1° |
| C17 | C08 | C07 | 121.6° | 119.8° |
| C08 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.1° |
| C17 | C18 | H181 | 120.2° | 120.0° |
| C18 | C17 | H171 | 120.3° | 120.0° |
| C08 | C07 | C06 | 118.4° | 119.8° |
| C08 | C07 | H071 | 120.8° | 120.1° |
| C18 | C19 | C06 | 120.3° | 120.2° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C18 | C19 | H191 | 119.9° | 119.9° |
| C07 | C06 | C19 | 120.5° | 119.9° |
| C07 | C06 | N05 | 122.9° | 120.1° |
| C06 | C07 | H071 | 120.8° | 120.1° |
| C19 | C06 | N05 | 116.6° | 120.0° |
| C06 | C19 | H191 | 119.8° | 119.9° |
| C06 | N05 | C04 | 123.8° | 120.0° |
| C06 | N05 | H051 | 118.1° | 120.0° |
| N05 | C04 | O20 | 122.6° | 119.9° |
| N05 | C04 | C02 | 115.4° | 120.0° |
| C04 | N05 | H051 | 118.1° | 120.0° |
| O20 | C04 | C02 | 122.0° | 120.0° |
| C04 | C02 | C01 | 109.1° | 109.5° |
| C04 | C02 | O21 | 108.9° | 109.5° |
| C04 | C02 | C03 | 111.9° | 109.5° |
| C01 | C02 | O21 | 106.6° | 109.4° |
| C01 | C02 | C03 | 109.9° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| O21 | C02 | C03 | 110.2° | 109.4° |
| C02 | O21 | C22 | 123.1° | 117.0° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| O21 | C22 | C29 | 124.2° | 120.0° |
| O21 | C22 | C23 | 116.6° | 120.0° |
| C22 | C29 | C27 | 119.5° | 119.9° |
| C29 | C22 | C23 | 119.2° | 120.0° |
| C22 | C29 | H291 | 120.2° | 120.1° |
| C29 | C27 | F28 | 120.4° | 120.0° |
| C29 | C27 | C25 | 120.1° | 120.0° |
| C27 | C29 | H291 | 120.3° | 120.0° |
| C22 | C23 | C24 | 121.2° | 120.0° |
| C22 | C23 | H231 | 119.4° | 120.0° |
| F28 | C27 | C25 | 119.4° | 120.0° |
| C27 | C25 | C24 | 120.4° | 120.1° |
| C27 | C25 | CL26 | 121.2° | 120.0° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C24 | C23 | H231 | 119.4° | 120.0° |
| C24 | C25 | CL26 | 118.4° | 120.0° |
| C25 | C24 | H241 | 120.2° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.6° |
| H151 | N15 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | S11 | 9.1° | 179.7° |
| N14 | C13 | C12 | N15 | 178.8° | 180.0° |
| N14 | C13 | C12 | C16 | 172.6° | 0.0° |
| N14 | C13 | N15 | H151 | 178.8° | 180.0° |
| N14 | C13 | N15 | H1 | 1.2° | 0.0° |
| S11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C10 | S11 | C12 | C13 | 179.7° | 180.0° |
| C10 | S11 | C12 | C16 | 1.8° | 0.3° |
| S11 | C10 | C09 | C16 | 0.2° | 0.2° |
| S11 | C10 | C09 | C08 | 176.9° | 179.8° |
| C12 | S11 | C10 | C09 | 1.2° | 0.3° |
| S11 | C12 | C13 | C16 | 178.3° | 179.7° |
| S11 | C12 | C13 | N15 | 172.1° | 0.3° |
| S11 | C12 | C16 | C09 | 1.8° | 0.3° |
| S11 | C12 | C16 | H161 | 178.2° | 179.8° |
| C12 | S11 | C10 | H101 | 178.8° | 179.9° |
| C10 | C09 | C16 | C12 | 1.0° | 0.0° |
| C10 | C09 | C16 | C08 | 177.2° | 180.0° |
| C10 | C09 | C08 | C17 | 8.0° | 179.7° |
| C10 | C09 | C08 | C07 | 175.5° | 0.0° |
| C10 | C09 | C16 | H161 | 179.0° | 180.0° |
| C13 | C12 | C16 | C09 | 179.6° | 180.0° |
| C13 | C12 | C16 | H161 | 0.4° | 0.1° |
| C12 | C13 | N14 | H142 | 178.8° | 180.0° |
| C12 | C13 | N15 | H151 | 0.0° | 0.0° |
| C12 | C13 | N15 | H1 | 180.0° | 180.0° |
| N15 | C13 | C12 | C16 | 6.2° | 180.0° |
| N15 | C13 | N14 | H142 | 0.0° | 0.0° |
| C13 | N15 | H151 | H1 | 180.0° | 180.0° |
| C12 | C16 | C09 | H161 | 180.0° | 180.0° |
| C12 | C16 | C09 | C08 | 178.3° | 180.0° |
| C16 | C09 | C08 | C17 | 168.8° | 0.3° |
| C16 | C09 | C08 | C07 | 7.7° | 180.0° |
| C16 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C08 | C17 | C07 | 176.5° | 179.6° |
| C09 | C08 | C17 | C18 | 178.6° | 179.7° |
| C09 | C08 | C07 | C06 | 178.8° | 180.0° |
| C08 | C09 | C16 | H161 | 1.7° | 0.0° |
| C09 | C08 | C07 | H071 | 1.2° | 0.1° |
| C08 | C09 | C10 | H101 | 3.1° | 0.0° |
| C09 | C08 | C17 | H171 | 1.4° | 0.3° |
| C08 | C17 | C18 | H171 | 180.0° | 179.4° |
| C08 | C17 | C18 | C19 | 1.3° | 0.6° |
| C17 | C08 | C07 | C06 | 2.3° | 0.3° |
| C08 | C17 | C18 | H181 | 178.7° | 179.7° |
| C17 | C08 | C07 | H071 | 177.7° | 179.7° |
| C18 | C17 | C08 | C07 | 2.1° | 0.6° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C06 | 0.8° | 0.3° |
| C17 | C18 | C19 | H191 | 179.2° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C19 | 1.8° | 0.0° |
| C08 | C07 | C06 | N05 | 179.6° | 179.9° |
| C07 | C08 | C17 | H171 | 177.9° | 180.0° |
| C18 | C19 | C06 | C07 | 1.0° | 0.0° |
| C18 | C19 | C06 | H191 | 180.0° | 180.0° |
| C18 | C19 | C06 | N05 | 179.8° | 180.0° |
| C19 | C18 | C17 | H171 | 178.7° | 180.0° |
| C07 | C06 | C19 | N05 | 178.7° | 180.0° |
| C07 | C06 | N05 | C04 | 27.2° | 146.2° |
| C07 | C06 | C19 | H191 | 179.0° | 180.0° |
| C07 | C06 | N05 | H051 | 152.8° | 33.8° |
| C19 | C06 | N05 | C04 | 151.5° | 33.8° |
| C06 | C19 | C18 | H181 | 179.2° | 180.0° |
| C19 | C06 | C07 | H071 | 178.2° | 179.9° |
| C19 | C06 | N05 | H051 | 28.5° | 146.3° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | O20 | 1.4° | 5.8° |
| C06 | N05 | C04 | C02 | 178.2° | 174.3° |
| N05 | C06 | C19 | H191 | 0.3° | 0.0° |
| N05 | C06 | C07 | H071 | 0.4° | 0.0° |
| N05 | C04 | O20 | C02 | 179.5° | 180.0° |
| N05 | C04 | C02 | C01 | 73.4° | 60.0° |
| N05 | C04 | C02 | O21 | 42.6° | 180.0° |
| N05 | C04 | C02 | C03 | 164.7° | 60.0° |
| O20 | C04 | C02 | C01 | 107.1° | 120.0° |
| O20 | C04 | C02 | O21 | 136.9° | 0.0° |
| O20 | C04 | C02 | C03 | 14.8° | 120.0° |
| O20 | C04 | N05 | H051 | 178.7° | 174.2° |
| C04 | C02 | C01 | O21 | 117.5° | 120.0° |
| C04 | C02 | C01 | C03 | 123.0° | 120.0° |
| C04 | C02 | O21 | C03 | 123.1° | 120.0° |
| C04 | C02 | O21 | C22 | 57.0° | 60.8° |
| C04 | C02 | C01 | H013 | 180.0° | 64.7° |
| C04 | C02 | C01 | H011 | 60.0° | 55.2° |
| C04 | C02 | C01 | H012 | 60.0° | 175.2° |
| C04 | C02 | C03 | H033 | 180.0° | 52.2° |
| C04 | C02 | C03 | H032 | 60.0° | 67.8° |
| C04 | C02 | C03 | H031 | 60.0° | 172.1° |
| C02 | C04 | N05 | H051 | 1.8° | 5.8° |
| C01 | C02 | O21 | C03 | 119.3° | 120.0° |
| C01 | C02 | O21 | C22 | 174.6° | 179.2° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 58.6° | 67.9° |
| C01 | C02 | C03 | H032 | 61.4° | 172.2° |
| C01 | C02 | C03 | H031 | 178.6° | 52.1° |
| C02 | O21 | C22 | C29 | 0.9° | 5.6° |
| C02 | O21 | C22 | C23 | 178.6° | 174.3° |
| O21 | C02 | C01 | H013 | 62.5° | 55.2° |
| O21 | C02 | C01 | H011 | 57.5° | 175.2° |
| O21 | C02 | C01 | H012 | 177.5° | 64.8° |
| O21 | C02 | C03 | H033 | 58.6° | 172.2° |
| O21 | C02 | C03 | H032 | 178.6° | 52.2° |
| O21 | C02 | C03 | H031 | 61.4° | 67.9° |
| C03 | C02 | O21 | C22 | 66.1° | 59.2° |
| C03 | C02 | C01 | H013 | 56.9° | 175.2° |
| C03 | C02 | C01 | H011 | 177.0° | 64.8° |
| C03 | C02 | C01 | H012 | 63.1° | 55.2° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 119.9° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| O21 | C22 | C29 | C23 | 179.5° | 179.9° |
| O21 | C22 | C29 | C27 | 179.6° | 179.7° |
| O21 | C22 | C23 | C24 | 179.7° | 180.0° |
| O21 | C22 | C23 | H231 | 0.3° | 0.1° |
| O21 | C22 | C29 | H291 | 0.4° | 0.0° |
| C22 | C29 | C27 | H291 | 180.0° | 179.7° |
| C22 | C29 | C27 | F28 | 179.9° | 179.8° |
| C22 | C29 | C27 | C25 | 0.1° | 0.3° |
| C29 | C22 | C23 | C24 | 0.7° | 0.1° |
| C29 | C22 | C23 | H231 | 179.3° | 180.0° |
| C27 | C29 | C22 | C23 | 0.0° | 0.3° |
| C29 | C27 | F28 | C25 | 180.0° | 179.9° |
| C29 | C27 | C25 | C24 | 0.4° | 0.0° |
| C29 | C27 | C25 | CL26 | 179.9° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.2° | 0.3° |
| C22 | C23 | C24 | H241 | 178.8° | 180.0° |
| C23 | C22 | C29 | H291 | 180.0° | 180.0° |
| F28 | C27 | C25 | C24 | 179.7° | 180.0° |
| F28 | C27 | C25 | CL26 | 0.1° | 0.1° |
| F28 | C27 | C29 | H291 | 0.1° | 0.1° |
| C27 | C25 | C24 | C23 | 1.0° | 0.3° |
| C27 | C25 | C24 | CL26 | 179.8° | 180.0° |
| C27 | C25 | C24 | H241 | 179.0° | 180.0° |
| C25 | C27 | C29 | H291 | 179.9° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | CL26 | 179.2° | 179.7° |
| C25 | C24 | C23 | H231 | 178.8° | 179.7° |
| CL26 | C25 | C24 | H241 | 0.8° | 0.0° |
| H181 | C18 | C19 | H191 | 0.8° | 0.0° |
| H181 | C18 | C17 | H171 | 1.3° | 0.3° |
| H241 | C24 | C23 | H231 | 1.2° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.1° |
