S1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | sing | 1.43Å | 1.47Å | |
| O20 | C21 | sing | 1.43Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.46Å | |
| C22 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | O23 | sing | 1.43Å | 1.48Å | |
| C17 | C15 | sing | 1.51Å | 1.56Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| O23 | C24 | sing | 1.36Å | 1.40Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | O16 | doub | 1.21Å | 1.20Å | |
| C15 | N14 | sing | 1.35Å | 1.46Å | |
| N14 | C13 | sing | 1.40Å | 1.46Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C06 | sing | 1.48Å | 1.54Å | |
| N03 | C02 | doub | 1.31Å | 1.30Å | |
| C05 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.35Å | 1.42Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.50Å | |
| C02 | N01 | sing | 1.38Å | 1.43Å | |
| C04 | S08 | sing | 1.76Å | 1.65Å | Aromatic |
| C07 | S08 | sing | 1.71Å | 1.63Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O20 | C21 | 109.4° | 114.0° |
| O20 | C19 | C18 | 111.3° | 109.4° |
| O20 | C19 | H191 | 109.0° | 109.5° |
| O20 | C19 | H192 | 109.0° | 109.5° |
| O20 | C21 | C22 | 109.5° | 109.5° |
| O20 | C21 | H211 | 109.5° | 109.4° |
| O20 | C21 | H212 | 109.5° | 109.5° |
| C19 | C18 | C17 | 110.2° | 109.2° |
| C18 | C19 | H191 | 109.0° | 109.5° |
| C18 | C19 | H192 | 109.0° | 109.4° |
| C19 | C18 | H182 | 109.3° | 109.6° |
| C19 | C18 | H181 | 109.3° | 109.6° |
| C21 | C22 | C17 | 110.7° | 109.2° |
| C22 | C21 | H211 | 109.4° | 109.5° |
| C22 | C21 | H212 | 109.4° | 109.5° |
| C21 | C22 | H221 | 109.2° | 109.5° |
| C21 | C22 | H222 | 109.2° | 109.5° |
| C18 | C17 | C22 | 112.1° | 109.0° |
| C18 | C17 | O23 | 113.9° | 109.5° |
| C18 | C17 | C15 | 110.8° | 109.6° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C17 | C18 | H181 | 109.3° | 109.5° |
| C22 | C17 | O23 | 103.9° | 109.6° |
| C22 | C17 | C15 | 106.9° | 109.6° |
| C17 | C22 | H221 | 109.2° | 109.5° |
| C17 | C22 | H222 | 109.2° | 109.5° |
| O23 | C17 | C15 | 108.8° | 109.6° |
| C17 | O23 | C24 | 119.7° | 117.0° |
| C17 | C15 | O16 | 122.4° | 120.0° |
| C17 | C15 | N14 | 113.2° | 120.0° |
| C26 | C25 | C24 | 119.5° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C26 | C25 | H251 | 120.2° | 120.0° |
| C25 | C26 | H261 | 119.9° | 120.0° |
| C25 | C24 | O23 | 116.7° | 120.0° |
| C25 | C24 | C29 | 120.2° | 119.9° |
| C24 | C25 | H251 | 120.3° | 120.0° |
| O23 | C24 | C29 | 123.1° | 120.1° |
| C26 | C27 | C28 | 120.5° | 120.1° |
| C27 | C26 | H261 | 119.9° | 120.0° |
| C26 | C27 | H271 | 119.8° | 119.9° |
| C24 | C29 | C28 | 120.3° | 119.9° |
| C24 | C29 | H291 | 119.8° | 120.0° |
| C27 | C28 | C29 | 119.2° | 120.1° |
| C28 | C27 | H271 | 119.8° | 120.0° |
| C27 | C28 | H281 | 120.4° | 120.0° |
| C29 | C28 | H281 | 120.4° | 119.9° |
| C28 | C29 | H291 | 119.9° | 120.1° |
| O16 | C15 | N14 | 124.3° | 120.0° |
| C15 | N14 | C13 | 121.9° | 120.0° |
| C15 | N14 | H141 | 119.1° | 120.0° |
| N14 | C13 | C12 | 120.7° | 120.0° |
| N14 | C13 | C30 | 117.7° | 120.0° |
| C13 | N14 | H141 | 119.0° | 120.0° |
| C12 | C13 | C30 | 121.6° | 120.0° |
| C13 | C12 | C11 | 119.3° | 120.2° |
| C13 | C12 | H121 | 120.4° | 119.8° |
| C13 | C30 | C09 | 118.0° | 119.8° |
| C13 | C30 | H301 | 121.0° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.2° |
| C12 | C11 | H111 | 120.1° | 119.9° |
| C11 | C12 | H121 | 120.4° | 120.0° |
| C30 | C09 | C10 | 122.0° | 119.9° |
| C30 | C09 | C06 | 118.7° | 120.0° |
| C09 | C30 | H301 | 121.0° | 120.1° |
| C11 | C10 | C09 | 119.2° | 120.0° |
| C11 | C10 | H101 | 120.4° | 120.0° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C10 | C09 | C06 | 119.3° | 120.1° |
| C09 | C10 | H101 | 120.4° | 119.9° |
| C09 | C06 | C05 | 120.9° | 122.7° |
| C09 | C06 | C07 | 125.9° | 122.8° |
| N03 | C02 | C04 | 118.4° | 120.0° |
| N03 | C02 | N01 | 125.2° | 120.0° |
| C02 | N03 | H031 | 112.0° | 120.0° |
| C06 | C05 | C04 | 108.3° | 113.5° |
| C05 | C06 | C07 | 113.2° | 114.5° |
| C06 | C05 | H051 | 125.8° | 123.2° |
| C05 | C04 | C02 | 124.1° | 125.2° |
| C05 | C04 | S08 | 110.3° | 109.6° |
| C04 | C05 | H051 | 125.9° | 123.3° |
| C06 | C07 | S08 | 107.3° | 110.7° |
| C06 | C07 | H071 | 126.3° | 124.6° |
| C04 | C02 | N01 | 116.3° | 120.0° |
| C02 | C04 | S08 | 125.6° | 125.2° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C04 | S08 | C07 | 100.9° | 91.7° |
| S08 | C07 | H071 | 126.4° | 124.7° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.6° |
| H182 | C18 | H181 | 109.4° | 109.5° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | C18 | H191 | 120.3° | 120.1° |
| O20 | C19 | C18 | H192 | 120.3° | 120.0° |
| C19 | O20 | C21 | C22 | 61.3° | 61.2° |
| O20 | C19 | C18 | C17 | 56.3° | 57.7° |
| O20 | C19 | H191 | H192 | 119.2° | 120.0° |
| C19 | O20 | C21 | H211 | 178.7° | 178.9° |
| C19 | O20 | C21 | H212 | 58.7° | 58.8° |
| O20 | C19 | C18 | H182 | 176.4° | 62.3° |
| O20 | C19 | C18 | H181 | 63.8° | 177.5° |
| C21 | O20 | C19 | C18 | 61.1° | 61.2° |
| O20 | C21 | C22 | H211 | 120.0° | 119.9° |
| O20 | C21 | C22 | H212 | 120.0° | 120.0° |
| O20 | C21 | C22 | C17 | 57.7° | 57.6° |
| C21 | O20 | C19 | H191 | 59.2° | 58.8° |
| C21 | O20 | C19 | H192 | 178.6° | 178.9° |
| O20 | C21 | H211 | H212 | 120.0° | 120.0° |
| O20 | C21 | C22 | H221 | 62.4° | 177.5° |
| O20 | C21 | C22 | H222 | 177.9° | 62.2° |
| C19 | C18 | C17 | H182 | 120.2° | 120.0° |
| C19 | C18 | C17 | H181 | 120.1° | 119.9° |
| C19 | C18 | C17 | C22 | 52.5° | 57.0° |
| C19 | C18 | C17 | O23 | 65.1° | 176.9° |
| C19 | C18 | C17 | C15 | 171.9° | 62.9° |
| C18 | C19 | H191 | H192 | 119.2° | 120.0° |
| C19 | C18 | H182 | H181 | 119.7° | 120.2° |
| C21 | C22 | C17 | C18 | 53.9° | 56.9° |
| C21 | C22 | C17 | H221 | 120.2° | 119.9° |
| C21 | C22 | C17 | H222 | 120.1° | 119.9° |
| C21 | C22 | C17 | O23 | 69.4° | 176.8° |
| C21 | C22 | C17 | C15 | 175.6° | 63.0° |
| C22 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 119.4° | 120.2° |
| C18 | C17 | C22 | O23 | 123.4° | 119.9° |
| C18 | C17 | C22 | C15 | 121.7° | 119.9° |
| C18 | C17 | O23 | C15 | 124.1° | 120.2° |
| C18 | C17 | O23 | C24 | 49.2° | 61.5° |
| C18 | C17 | C15 | O16 | 34.1° | 10.9° |
| C18 | C17 | C15 | N14 | 148.8° | 169.1° |
| C17 | C18 | C19 | H191 | 64.0° | 62.4° |
| C17 | C18 | C19 | H192 | 176.6° | 177.6° |
| C18 | C17 | C22 | H221 | 66.3° | 176.9° |
| C18 | C17 | C22 | H222 | 174.1° | 62.9° |
| C17 | C18 | H182 | H181 | 119.6° | 120.1° |
| C22 | C17 | O23 | C15 | 113.6° | 120.2° |
| C22 | C17 | O23 | C24 | 171.4° | 178.9° |
| C22 | C17 | C15 | O16 | 88.3° | 108.6° |
| C22 | C17 | C15 | N14 | 88.8° | 71.3° |
| C17 | C22 | C21 | H211 | 177.8° | 177.6° |
| C17 | C22 | C21 | H212 | 62.3° | 62.4° |
| C17 | C22 | H221 | H222 | 119.4° | 120.1° |
| C22 | C17 | C18 | H182 | 172.7° | 63.0° |
| C22 | C17 | C18 | H181 | 67.6° | 176.9° |
| C17 | O23 | C24 | C25 | 150.4° | 7.9° |
| C17 | O23 | C24 | C29 | 31.3° | 172.3° |
| O23 | C17 | C15 | O16 | 160.0° | 131.1° |
| O23 | C17 | C15 | N14 | 22.8° | 48.9° |
| O23 | C17 | C22 | H221 | 170.4° | 63.3° |
| O23 | C17 | C22 | H222 | 50.7° | 56.9° |
| O23 | C17 | C18 | H182 | 55.1° | 56.9° |
| O23 | C17 | C18 | H181 | 174.8° | 63.2° |
| C15 | C17 | O23 | C24 | 74.9° | 58.7° |
| C17 | C15 | O16 | N14 | 176.8° | 179.9° |
| C17 | C15 | N14 | C13 | 179.4° | 174.2° |
| C15 | C17 | C22 | H221 | 55.4° | 57.0° |
| C15 | C17 | C22 | H222 | 64.3° | 177.2° |
| C15 | C17 | C18 | H182 | 67.9° | 177.1° |
| C15 | C17 | C18 | H181 | 51.8° | 57.0° |
| C17 | C15 | N14 | H141 | 0.6° | 5.7° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | O23 | 179.0° | 179.8° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 2.7° | 0.1° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C25 | C26 | C27 | H271 | 179.4° | 180.0° |
| C25 | C24 | O23 | C29 | 178.3° | 179.8° |
| C24 | C25 | C26 | C27 | 2.1° | 0.0° |
| C25 | C24 | C29 | C28 | 1.7° | 0.0° |
| C24 | C25 | C26 | H261 | 177.9° | 180.0° |
| C25 | C24 | C29 | H291 | 178.3° | 180.0° |
| O23 | C24 | C29 | C28 | 179.9° | 179.8° |
| O23 | C24 | C25 | H251 | 1.0° | 0.2° |
| O23 | C24 | C29 | H291 | 0.0° | 0.2° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C27 | C26 | C25 | H251 | 177.9° | 180.0° |
| C26 | C27 | C28 | H281 | 179.6° | 180.0° |
| C24 | C29 | C28 | C27 | 0.2° | 0.0° |
| C24 | C29 | C28 | H291 | 180.0° | 180.0° |
| C29 | C24 | C25 | H251 | 177.3° | 179.9° |
| C24 | C29 | C28 | H281 | 179.8° | 180.0° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C28 | C27 | C26 | H261 | 179.4° | 180.0° |
| C27 | C28 | C29 | H291 | 179.8° | 180.0° |
| C29 | C28 | C27 | H271 | 179.6° | 180.0° |
| O16 | C15 | N14 | C13 | 2.3° | 5.7° |
| O16 | C15 | N14 | H141 | 177.7° | 174.3° |
| C15 | N14 | C13 | H141 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 34.0° | 28.2° |
| C15 | N14 | C13 | C30 | 144.9° | 151.8° |
| N14 | C13 | C12 | C30 | 178.9° | 180.0° |
| N14 | C13 | C12 | C11 | 179.3° | 180.0° |
| N14 | C13 | C30 | C09 | 179.7° | 179.8° |
| N14 | C13 | C12 | H121 | 0.7° | 0.0° |
| N14 | C13 | C30 | H301 | 0.4° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C12 | C13 | C30 | C09 | 0.7° | 0.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C30 | H301 | 179.3° | 180.0° |
| C12 | C13 | N14 | H141 | 146.0° | 151.9° |
| C30 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C30 | C09 | H301 | 180.0° | 179.8° |
| C13 | C30 | C09 | C10 | 0.7° | 0.5° |
| C13 | C30 | C09 | C06 | 180.0° | 179.7° |
| C30 | C13 | C12 | H121 | 179.6° | 180.0° |
| C30 | C13 | N14 | H141 | 35.1° | 28.1° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.2° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C30 | C09 | C10 | C11 | 0.4° | 0.5° |
| C30 | C09 | C10 | C06 | 179.3° | 179.8° |
| C30 | C09 | C06 | C05 | 10.8° | 179.7° |
| C30 | C09 | C06 | C07 | 168.8° | 0.2° |
| C30 | C09 | C10 | H101 | 179.7° | 179.7° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | C06 | 179.7° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C10 | C09 | C06 | C05 | 169.9° | 0.0° |
| C10 | C09 | C06 | C07 | 10.5° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.7° |
| C10 | C09 | C30 | H301 | 179.3° | 179.7° |
| C09 | C06 | C05 | C07 | 179.6° | 180.0° |
| C09 | C06 | C05 | C04 | 179.8° | 180.0° |
| C09 | C06 | C07 | S08 | 179.7° | 179.8° |
| C06 | C09 | C10 | H101 | 0.4° | 0.0° |
| C09 | C06 | C05 | H051 | 0.1° | 0.0° |
| C09 | C06 | C07 | H071 | 0.3° | 0.0° |
| C06 | C09 | C30 | H301 | 0.0° | 0.0° |
| N03 | C02 | C04 | C05 | 1.7° | 0.3° |
| N03 | C02 | C04 | N01 | 178.4° | 180.0° |
| N03 | C02 | C04 | S08 | 178.6° | 180.0° |
| N03 | C02 | N01 | H012 | 178.3° | 180.0° |
| N03 | C02 | N01 | H011 | 1.8° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.6° | 180.0° |
| C06 | C05 | C04 | S08 | 0.2° | 0.2° |
| C05 | C06 | C07 | S08 | 0.1° | 0.2° |
| C05 | C06 | C07 | H071 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C04 | C02 | S08 | 179.7° | 179.7° |
| C05 | C04 | C02 | N01 | 176.6° | 179.7° |
| C05 | C04 | S08 | C07 | 0.1° | 0.3° |
| C06 | C07 | S08 | C04 | 0.0° | 0.3° |
| C06 | C07 | S08 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C02 | C04 | S08 | C07 | 179.6° | 179.9° |
| C02 | C04 | C05 | H051 | 0.4° | 0.0° |
| C04 | C02 | N01 | H012 | 0.0° | 0.0° |
| C04 | C02 | N03 | H031 | 178.2° | 179.9° |
| C04 | C02 | N01 | H011 | 180.0° | 180.0° |
| N01 | C02 | C04 | S08 | 3.1° | 0.0° |
| C02 | N01 | H012 | H011 | 179.9° | 180.0° |
| N01 | C02 | N03 | H031 | 0.0° | 0.0° |
| S08 | C04 | C05 | H051 | 179.8° | 179.8° |
| C04 | S08 | C07 | H071 | 180.0° | 179.9° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| H111 | C11 | C12 | H121 | 0.1° | 0.0° |
| H191 | C19 | C18 | H182 | 56.2° | 177.7° |
| H191 | C19 | C18 | H181 | 175.9° | 57.5° |
| H192 | C19 | C18 | H182 | 63.3° | 57.7° |
| H192 | C19 | C18 | H181 | 56.4° | 62.5° |
| H211 | C21 | C22 | H221 | 57.6° | 62.5° |
| H211 | C21 | C22 | H222 | 62.1° | 57.7° |
| H212 | C21 | C22 | H221 | 177.5° | 57.5° |
| H212 | C21 | C22 | H222 | 57.9° | 177.7° |
| H251 | C25 | C26 | H261 | 2.1° | 0.0° |
| H261 | C26 | C27 | H271 | 0.6° | 0.0° |
| H271 | C27 | C28 | H281 | 0.4° | 0.0° |
| H281 | C28 | C29 | H291 | 0.2° | 0.0° |
