S0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C25 | doub | 1.31Å | 1.29Å | |
| S22 | C21 | sing | 1.71Å | 1.64Å | Aromatic |
| S22 | C23 | sing | 1.76Å | 1.63Å | Aromatic |
| C25 | C23 | sing | 1.47Å | 1.56Å | |
| C25 | N26 | sing | 1.38Å | 1.49Å | |
| C21 | C20 | doub | 1.35Å | 1.44Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.43Å | Aromatic |
| C20 | C24 | sing | 1.39Å | 1.53Å | Aromatic |
| C20 | C16 | sing | 1.48Å | 1.53Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.40Å | 1.48Å | |
| O12 | C11 | doub | 1.21Å | 1.18Å | |
| N13 | C11 | sing | 1.35Å | 1.47Å | |
| C11 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C02 | N04 | sing | 1.47Å | 1.51Å | |
| N04 | C05 | sing | 1.40Å | 1.54Å | |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C25 | C23 | 116.7° | 120.0° |
| N27 | C25 | N26 | 125.2° | 120.0° |
| C25 | N27 | H271 | 112.0° | 120.0° |
| C21 | S22 | C23 | 99.6° | 91.7° |
| S22 | C21 | C20 | 109.7° | 110.7° |
| S22 | C21 | H211 | 125.1° | 124.6° |
| S22 | C23 | C25 | 124.5° | 125.2° |
| S22 | C23 | C24 | 111.4° | 109.5° |
| C23 | C25 | N26 | 118.0° | 120.0° |
| C25 | C23 | C24 | 124.1° | 125.3° |
| C25 | N26 | H262 | 120.0° | 120.0° |
| C25 | N26 | H261 | 120.0° | 120.0° |
| C21 | C20 | C24 | 110.6° | 114.6° |
| C21 | C20 | C16 | 124.9° | 122.7° |
| C20 | C21 | H211 | 125.2° | 124.7° |
| C23 | C24 | C20 | 108.8° | 113.5° |
| C23 | C24 | H241 | 125.6° | 123.2° |
| C24 | C20 | C16 | 124.5° | 122.7° |
| C20 | C24 | H241 | 125.6° | 123.3° |
| C20 | C16 | C17 | 118.2° | 120.1° |
| C20 | C16 | C15 | 121.3° | 120.1° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | C15 | 120.6° | 119.8° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.2° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | H181 | 120.1° | 119.9° |
| C16 | C15 | C14 | 119.0° | 119.8° |
| C16 | C15 | H151 | 120.5° | 120.1° |
| C18 | C19 | C14 | 120.6° | 120.1° |
| C19 | C18 | H181 | 120.1° | 119.9° |
| C18 | C19 | H191 | 119.7° | 119.9° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C15 | C14 | N13 | 124.3° | 120.0° |
| C14 | C15 | H151 | 120.5° | 120.1° |
| C19 | C14 | N13 | 115.9° | 120.0° |
| C14 | C19 | H191 | 119.7° | 119.9° |
| C14 | N13 | C11 | 125.8° | 120.0° |
| C14 | N13 | H131 | 117.1° | 120.0° |
| O12 | C11 | N13 | 121.4° | 120.0° |
| O12 | C11 | C02 | 120.4° | 120.0° |
| N13 | C11 | C02 | 118.2° | 120.0° |
| C11 | N13 | H131 | 117.1° | 120.0° |
| C11 | C02 | C03 | 106.7° | 109.5° |
| C11 | C02 | C01 | 112.2° | 109.4° |
| C11 | C02 | N04 | 110.4° | 109.5° |
| C03 | C02 | C01 | 109.0° | 109.5° |
| C03 | C02 | N04 | 105.9° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C01 | C02 | N04 | 112.2° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | N04 | C05 | 130.0° | 120.0° |
| C02 | N04 | H041 | 104.1° | 120.0° |
| N04 | C05 | C06 | 124.3° | 120.1° |
| N04 | C05 | C10 | 117.7° | 120.1° |
| C05 | N04 | H041 | 104.1° | 120.0° |
| C06 | C05 | C10 | 118.0° | 119.9° |
| C05 | C06 | C07 | 120.3° | 119.9° |
| C05 | C06 | H061 | 119.9° | 120.1° |
| C05 | C10 | C09 | 122.0° | 119.9° |
| C05 | C10 | H101 | 119.0° | 120.0° |
| C06 | C07 | C08 | 121.0° | 120.0° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 119.5° | 120.0° |
| C10 | C09 | C08 | 119.0° | 120.1° |
| C10 | C09 | H091 | 120.5° | 119.9° |
| C09 | C10 | H101 | 119.0° | 120.1° |
| C07 | C08 | C09 | 119.7° | 120.1° |
| C08 | C07 | H071 | 119.5° | 120.0° |
| C07 | C08 | H081 | 120.2° | 119.9° |
| C09 | C08 | H081 | 120.2° | 119.9° |
| C08 | C09 | H091 | 120.5° | 120.0° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.4° |
| H262 | N26 | H261 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C25 | C23 | S22 | 15.1° | 179.7° |
| N27 | C25 | C23 | N26 | 178.9° | 180.0° |
| N27 | C25 | C23 | C24 | 164.4° | 0.0° |
| N27 | C25 | N26 | H262 | 178.7° | 180.0° |
| N27 | C25 | N26 | H261 | 1.3° | 0.0° |
| C21 | S22 | C23 | C25 | 179.2° | 180.0° |
| S22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | S22 | C23 | C24 | 0.4° | 0.3° |
| S22 | C21 | C20 | C24 | 0.5° | 0.0° |
| S22 | C21 | C20 | C16 | 179.2° | 179.8° |
| S22 | C23 | C25 | C24 | 179.6° | 179.7° |
| S22 | C23 | C25 | N26 | 166.0° | 0.3° |
| C23 | S22 | C21 | C20 | 0.5° | 0.2° |
| S22 | C23 | C24 | C20 | 0.2° | 0.3° |
| C23 | S22 | C21 | H211 | 179.5° | 179.8° |
| S22 | C23 | C24 | H241 | 179.8° | 179.6° |
| C25 | C23 | C24 | C20 | 179.5° | 179.9° |
| C25 | C23 | C24 | H241 | 0.6° | 0.1° |
| C23 | C25 | N26 | H262 | 0.0° | 0.0° |
| C23 | C25 | N27 | H271 | 178.8° | 179.9° |
| C23 | C25 | N26 | H261 | 180.0° | 180.0° |
| N26 | C25 | C23 | C24 | 14.4° | 180.0° |
| C25 | N26 | H262 | H261 | 180.0° | 180.0° |
| N26 | C25 | N27 | H271 | 0.0° | 0.1° |
| C21 | C20 | C24 | C23 | 0.2° | 0.2° |
| C21 | C20 | C24 | C16 | 179.7° | 179.8° |
| C21 | C20 | C16 | C17 | 21.5° | 179.7° |
| C21 | C20 | C16 | C15 | 157.5° | 0.2° |
| C21 | C20 | C24 | H241 | 179.8° | 179.7° |
| C23 | C24 | C20 | H241 | 180.0° | 179.9° |
| C23 | C24 | C20 | C16 | 179.5° | 180.0° |
| C24 | C20 | C16 | C17 | 158.8° | 0.0° |
| C24 | C20 | C16 | C15 | 22.1° | 180.0° |
| C24 | C20 | C21 | H211 | 179.5° | 180.0° |
| C20 | C16 | C17 | C15 | 179.1° | 180.0° |
| C20 | C16 | C17 | C18 | 179.7° | 180.0° |
| C20 | C16 | C15 | C14 | 179.3° | 180.0° |
| C20 | C16 | C15 | H151 | 0.7° | 0.0° |
| C20 | C16 | C17 | H171 | 0.3° | 0.0° |
| C16 | C20 | C21 | H211 | 0.8° | 0.3° |
| C16 | C20 | C24 | H241 | 0.5° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C17 | C16 | C15 | C14 | 1.7° | 0.1° |
| C17 | C16 | C15 | H151 | 178.3° | 180.0° |
| C16 | C17 | C18 | H181 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 1.7° | 0.5° |
| C17 | C18 | C19 | H191 | 178.4° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 2.7° | 0.4° |
| C16 | C15 | C14 | N13 | 178.7° | 180.0° |
| C15 | C16 | C17 | H171 | 179.3° | 180.0° |
| C18 | C19 | C14 | C15 | 2.7° | 0.6° |
| C18 | C19 | C14 | H191 | 180.0° | 179.5° |
| C18 | C19 | C14 | N13 | 179.0° | 179.7° |
| C19 | C18 | C17 | H171 | 179.4° | 179.7° |
| C15 | C14 | C19 | N13 | 176.3° | 179.7° |
| C15 | C14 | N13 | C11 | 15.1° | 144.7° |
| C15 | C14 | C19 | H191 | 177.3° | 179.9° |
| C15 | C14 | N13 | H131 | 164.9° | 35.3° |
| C19 | C14 | N13 | C11 | 168.7° | 34.9° |
| C19 | C14 | C15 | H151 | 177.3° | 179.7° |
| C14 | C19 | C18 | H181 | 178.4° | 179.7° |
| C19 | C14 | N13 | H131 | 11.2° | 145.0° |
| C14 | N13 | C11 | O12 | 1.9° | 4.4° |
| C14 | N13 | C11 | H131 | 180.0° | 179.9° |
| C14 | N13 | C11 | C02 | 177.7° | 175.2° |
| N13 | C14 | C15 | H151 | 1.3° | 0.1° |
| N13 | C14 | C19 | H191 | 1.0° | 0.3° |
| O12 | C11 | N13 | C02 | 179.6° | 179.7° |
| O12 | C11 | C02 | C03 | 33.6° | 24.7° |
| O12 | C11 | C02 | C01 | 153.0° | 95.3° |
| O12 | C11 | C02 | N04 | 81.0° | 144.7° |
| O12 | C11 | N13 | H131 | 178.1° | 175.5° |
| N13 | C11 | C02 | C03 | 146.7° | 155.0° |
| N13 | C11 | C02 | C01 | 27.4° | 85.0° |
| N13 | C11 | C02 | N04 | 98.6° | 35.0° |
| C11 | C02 | C03 | C01 | 121.4° | 120.0° |
| C11 | C02 | C03 | N04 | 117.7° | 120.0° |
| C11 | C02 | C01 | N04 | 125.0° | 120.0° |
| C11 | C02 | N04 | C05 | 81.6° | 57.3° |
| C11 | C02 | C01 | H012 | 180.0° | 65.0° |
| C11 | C02 | C01 | H013 | 60.0° | 175.1° |
| C11 | C02 | C01 | H011 | 60.0° | 55.1° |
| C11 | C02 | C03 | H031 | 180.0° | 55.0° |
| C11 | C02 | C03 | H033 | 60.0° | 175.0° |
| C11 | C02 | C03 | H032 | 60.0° | 65.1° |
| C11 | C02 | N04 | H041 | 155.8° | 122.8° |
| C02 | C11 | N13 | H131 | 2.3° | 4.8° |
| C03 | C02 | C01 | N04 | 116.9° | 120.0° |
| C03 | C02 | N04 | C05 | 163.2° | 62.7° |
| C03 | C02 | C01 | H012 | 62.0° | 55.0° |
| C03 | C02 | C01 | H013 | 178.1° | 65.0° |
| C03 | C02 | C01 | H011 | 58.0° | 175.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.1° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C03 | C02 | N04 | H041 | 40.6° | 117.2° |
| C01 | C02 | N04 | C05 | 44.4° | 177.2° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 58.6° | 174.9° |
| C01 | C02 | C03 | H033 | 61.4° | 65.0° |
| C01 | C02 | C03 | H032 | 178.6° | 54.9° |
| C01 | C02 | N04 | H041 | 78.3° | 2.8° |
| C02 | N04 | C05 | H041 | 122.6° | 180.0° |
| C02 | N04 | C05 | C06 | 16.1° | 175.9° |
| C02 | N04 | C05 | C10 | 165.3° | 3.7° |
| N04 | C02 | C01 | H012 | 55.0° | 175.1° |
| N04 | C02 | C01 | H013 | 65.0° | 55.1° |
| N04 | C02 | C01 | H011 | 175.0° | 64.9° |
| N04 | C02 | C03 | H031 | 62.3° | 65.0° |
| N04 | C02 | C03 | H033 | 177.7° | 55.0° |
| N04 | C02 | C03 | H032 | 57.7° | 174.9° |
| N04 | C05 | C06 | C10 | 178.6° | 179.7° |
| N04 | C05 | C06 | C07 | 179.9° | 179.7° |
| N04 | C05 | C10 | C09 | 179.4° | 179.7° |
| N04 | C05 | C06 | H061 | 0.1° | 0.4° |
| N04 | C05 | C10 | H101 | 0.6° | 0.3° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C05 | C10 | C09 | 0.7° | 0.1° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C05 | C06 | C07 | H071 | 178.9° | 180.0° |
| C06 | C05 | C10 | H101 | 179.3° | 180.0° |
| C06 | C05 | N04 | H041 | 106.5° | 4.0° |
| C10 | C05 | C06 | C07 | 1.4° | 0.1° |
| C05 | C10 | C09 | H101 | 180.0° | 180.0° |
| C05 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C05 | C06 | H061 | 178.6° | 180.0° |
| C05 | C10 | C09 | H091 | 179.8° | 179.9° |
| C10 | C05 | N04 | H041 | 72.0° | 176.3° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C10 | C09 | C08 | C07 | 0.5° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | H081 | 179.5° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 178.9° | 179.9° |
| C07 | C08 | C09 | H091 | 179.5° | 180.0° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| H171 | C17 | C18 | H181 | 0.6° | 0.0° |
| H181 | C18 | C19 | H191 | 1.6° | 0.2° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H031 | C03 | H033 | H032 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 1.1° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.5° | 0.1° |
| H091 | C09 | C10 | H101 | 0.3° | 0.1° |
