S3U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C22 | C17 | sing | 1.53Å | 1.53Å | |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | O23 | sing | 1.43Å | 1.43Å | |
C17 | C15 | sing | 1.51Å | 1.54Å | |
C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
O23 | C24 | sing | 1.36Å | 1.40Å | |
C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | 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 | 1.38Å | Aromatic |
C13 | C30 | sing | 1.39Å | 1.38Å | 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 | 1.38Å | Aromatic |
C09 | C06 | sing | 1.48Å | 1.52Å | |
C05 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
C05 | C04 | doub | 1.35Å | 1.42Å | Aromatic |
N03 | C02 | doub | 1.31Å | 1.27Å | |
C06 | C07 | doub | 1.35Å | 1.42Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.52Å | |
C02 | N01 | sing | 1.38Å | 1.44Å | |
C04 | S08 | sing | 1.76Å | 1.64Å | Aromatic |
C07 | S08 | sing | 1.71Å | 1.63Å | Aromatic |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
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 | C20 | C21 | 112.7° | 109.4° |
C20 | C19 | C18 | 112.7° | 109.5° |
C20 | C19 | H192 | 108.7° | 109.5° |
C20 | C19 | H191 | 108.6° | 109.5° |
C19 | C20 | H202 | 108.7° | 109.5° |
C19 | C20 | H201 | 108.6° | 109.5° |
C20 | C21 | C22 | 108.9° | 109.5° |
C21 | C20 | H202 | 108.6° | 109.5° |
C21 | C20 | H201 | 108.7° | 109.4° |
C20 | C21 | H212 | 109.6° | 109.4° |
C20 | C21 | H211 | 109.6° | 109.5° |
C19 | C18 | C17 | 110.3° | 109.5° |
C19 | C18 | H182 | 109.3° | 109.5° |
C19 | C18 | H181 | 109.3° | 109.5° |
C18 | C19 | H192 | 108.7° | 109.5° |
C18 | C19 | H191 | 108.6° | 109.5° |
C21 | C22 | C17 | 112.0° | 109.5° |
C22 | C21 | H212 | 109.6° | 109.4° |
C22 | C21 | H211 | 109.6° | 109.5° |
C21 | C22 | H222 | 108.8° | 109.4° |
C21 | C22 | H221 | 108.8° | 109.5° |
C18 | C17 | C22 | 109.0° | 109.4° |
C18 | C17 | O23 | 116.1° | 109.4° |
C18 | C17 | C15 | 112.7° | 109.5° |
C17 | C18 | H182 | 109.3° | 109.5° |
C17 | C18 | H181 | 109.2° | 109.5° |
C22 | C17 | O23 | 105.2° | 109.5° |
C22 | C17 | C15 | 101.9° | 109.5° |
C17 | C22 | H222 | 108.8° | 109.4° |
C17 | C22 | H221 | 108.8° | 109.5° |
C28 | C29 | C24 | 119.4° | 120.0° |
C29 | C28 | C27 | 120.3° | 120.1° |
C29 | C28 | H281 | 119.8° | 120.0° |
C28 | C29 | H291 | 120.3° | 120.0° |
C29 | C24 | O23 | 116.4° | 120.1° |
C29 | C24 | C25 | 120.6° | 119.9° |
C24 | C29 | H291 | 120.3° | 120.0° |
O23 | C17 | C15 | 110.8° | 109.5° |
C17 | O23 | C24 | 118.0° | 117.0° |
C17 | C15 | O16 | 122.9° | 120.0° |
C17 | C15 | N14 | 114.1° | 120.0° |
C28 | C27 | C26 | 120.3° | 120.1° |
C28 | C27 | H271 | 119.8° | 119.9° |
C27 | C28 | H281 | 119.9° | 120.0° |
O23 | C24 | C25 | 123.0° | 120.0° |
C24 | C25 | C26 | 120.0° | 119.9° |
C24 | C25 | H251 | 120.0° | 120.0° |
C27 | C26 | C25 | 119.4° | 120.1° |
C27 | C26 | H261 | 120.3° | 120.0° |
C26 | C27 | H271 | 119.8° | 119.9° |
C26 | C25 | H251 | 120.0° | 120.0° |
C25 | C26 | H261 | 120.3° | 120.0° |
O16 | C15 | N14 | 123.0° | 120.0° |
C15 | N14 | C13 | 121.5° | 120.0° |
C15 | N14 | H141 | 119.2° | 120.0° |
N14 | C13 | C12 | 123.5° | 120.0° |
N14 | C13 | C30 | 115.3° | 120.0° |
C13 | N14 | H141 | 119.3° | 120.0° |
C12 | C13 | C30 | 121.1° | 120.0° |
C13 | C12 | C11 | 119.2° | 120.2° |
C13 | C12 | H121 | 120.4° | 119.9° |
C13 | C30 | C09 | 118.7° | 119.8° |
C13 | C30 | H301 | 120.6° | 120.1° |
C12 | C11 | C10 | 120.3° | 120.2° |
C12 | C11 | H111 | 119.8° | 119.9° |
C11 | C12 | H121 | 120.4° | 119.9° |
C30 | C09 | C10 | 121.6° | 119.8° |
C30 | C09 | C06 | 118.4° | 120.1° |
C09 | C30 | H301 | 120.6° | 120.1° |
C11 | C10 | C09 | 118.9° | 120.1° |
C10 | C11 | H111 | 119.9° | 119.9° |
C11 | C10 | H101 | 120.5° | 120.0° |
C10 | C09 | C06 | 119.9° | 120.1° |
C09 | C10 | H101 | 120.6° | 120.0° |
C09 | C06 | C05 | 122.0° | 122.7° |
C09 | C06 | C07 | 125.2° | 122.7° |
C06 | C05 | C04 | 108.7° | 113.5° |
C05 | C06 | C07 | 112.8° | 114.5° |
C06 | C05 | H051 | 125.7° | 123.3° |
C05 | C04 | C02 | 125.0° | 125.2° |
C05 | C04 | S08 | 109.8° | 109.5° |
C04 | C05 | H051 | 125.6° | 123.2° |
N03 | C02 | C04 | 123.3° | 120.0° |
N03 | C02 | N01 | 120.2° | 120.0° |
C02 | N03 | H031 | 112.0° | 120.0° |
C06 | C07 | S08 | 107.6° | 110.7° |
C06 | C07 | H071 | 126.2° | 124.6° |
C04 | C02 | N01 | 116.5° | 120.0° |
C02 | C04 | S08 | 125.2° | 125.2° |
C02 | N01 | H012 | 120.0° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
C04 | S08 | C07 | 101.1° | 91.7° |
S08 | C07 | H071 | 126.2° | 124.6° |
H182 | C18 | H181 | 109.5° | 109.4° |
H192 | C19 | H191 | 109.5° | 109.5° |
H202 | C20 | H201 | 109.5° | 109.5° |
H212 | C21 | H211 | 109.5° | 109.5° |
H222 | C22 | H221 | 109.5° | 109.5° |
H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C20 | C21 | H202 | 120.5° | 120.0° |
C19 | C20 | C21 | H201 | 120.5° | 119.9° |
C20 | C19 | C18 | H192 | 120.5° | 120.0° |
C20 | C19 | C18 | H191 | 120.5° | 120.0° |
C19 | C20 | C21 | C22 | 53.3° | 60.1° |
C20 | C19 | C18 | C17 | 53.5° | 60.0° |
C20 | C19 | C18 | H182 | 173.7° | 60.0° |
C20 | C19 | C18 | H181 | 66.6° | 180.0° |
C20 | C19 | H192 | H191 | 118.5° | 120.0° |
C19 | C20 | H202 | H201 | 118.5° | 120.0° |
C19 | C20 | C21 | H212 | 173.2° | 180.0° |
C19 | C20 | C21 | H211 | 66.6° | 60.0° |
C21 | C20 | C19 | C18 | 52.2° | 60.0° |
C20 | C21 | C22 | H212 | 119.9° | 119.9° |
C20 | C21 | C22 | H211 | 119.9° | 120.1° |
C20 | C21 | C22 | C17 | 58.7° | 60.1° |
C21 | C20 | C19 | H192 | 68.3° | 180.0° |
C21 | C20 | C19 | H191 | 172.7° | 60.0° |
C21 | C20 | H202 | H201 | 118.5° | 120.0° |
C20 | C21 | H212 | H211 | 120.3° | 120.0° |
C20 | C21 | C22 | H222 | 61.6° | 180.0° |
C20 | C21 | C22 | H221 | 179.1° | 59.9° |
C19 | C18 | C17 | H182 | 120.1° | 120.0° |
C19 | C18 | C17 | H181 | 120.1° | 120.0° |
C19 | C18 | C17 | C22 | 57.1° | 60.0° |
C19 | C18 | C17 | O23 | 61.3° | 60.0° |
C19 | C18 | C17 | C15 | 169.4° | 180.0° |
C19 | C18 | H182 | H181 | 119.6° | 120.0° |
C18 | C19 | H192 | H191 | 118.5° | 120.0° |
C18 | C19 | C20 | H202 | 68.3° | 60.0° |
C18 | C19 | C20 | H201 | 172.7° | 179.9° |
C21 | C22 | C17 | C18 | 61.4° | 60.0° |
C21 | C22 | C17 | H222 | 120.3° | 119.9° |
C21 | C22 | C17 | H221 | 120.4° | 120.0° |
C21 | C22 | C17 | O23 | 63.7° | 59.9° |
C21 | C22 | C17 | C15 | 179.3° | 180.0° |
C22 | C21 | C20 | H202 | 67.2° | 59.9° |
C22 | C21 | C20 | H201 | 173.8° | 180.0° |
C22 | C21 | H212 | H211 | 120.3° | 120.1° |
C21 | C22 | H222 | H221 | 118.8° | 120.0° |
C18 | C17 | C22 | O23 | 125.1° | 119.9° |
C18 | C17 | C22 | C15 | 119.3° | 120.0° |
C18 | C17 | O23 | C15 | 130.2° | 120.0° |
C18 | C17 | O23 | C24 | 52.0° | 68.6° |
C18 | C17 | C15 | O16 | 28.6° | 17.6° |
C18 | C17 | C15 | N14 | 154.1° | 162.4° |
C17 | C18 | H182 | H181 | 119.6° | 120.0° |
C17 | C18 | C19 | H192 | 67.0° | 180.0° |
C17 | C18 | C19 | H191 | 174.0° | 60.0° |
C18 | C17 | C22 | H222 | 59.0° | 180.0° |
C18 | C17 | C22 | H221 | 178.3° | 60.0° |
C22 | C17 | O23 | C15 | 109.3° | 120.0° |
C22 | C17 | O23 | C24 | 172.5° | 171.5° |
C22 | C17 | C15 | O16 | 88.0° | 102.4° |
C22 | C17 | C15 | N14 | 89.3° | 77.6° |
C22 | C17 | C18 | H182 | 177.2° | 60.0° |
C22 | C17 | C18 | H181 | 63.1° | 180.0° |
C17 | C22 | C21 | H212 | 178.6° | 180.0° |
C17 | C22 | C21 | H211 | 61.2° | 60.0° |
C17 | C22 | H222 | H221 | 118.9° | 120.0° |
C28 | C29 | C24 | H291 | 180.0° | 180.0° |
C29 | C28 | C27 | H281 | 180.0° | 180.0° |
C28 | C29 | C24 | O23 | 179.3° | 179.7° |
C28 | C29 | C24 | C25 | 2.5° | 0.1° |
C29 | C28 | C27 | C26 | 0.6° | 0.1° |
C29 | C28 | C27 | H271 | 179.4° | 180.0° |
C29 | C24 | O23 | C17 | 149.9° | 1.1° |
C24 | C29 | C28 | C27 | 1.7° | 0.0° |
C29 | C24 | O23 | C25 | 178.2° | 179.8° |
C29 | C24 | C25 | C26 | 2.1° | 0.1° |
C29 | C24 | C25 | H251 | 177.9° | 180.0° |
C24 | C29 | C28 | H281 | 178.3° | 180.0° |
C17 | O23 | C24 | C25 | 32.0° | 179.1° |
O23 | C17 | C15 | O16 | 160.5° | 137.6° |
O23 | C17 | C15 | N14 | 22.2° | 42.4° |
O23 | C17 | C18 | H182 | 58.8° | 180.0° |
O23 | C17 | C18 | H181 | 178.5° | 60.0° |
O23 | C17 | C22 | H222 | 176.0° | 60.0° |
O23 | C17 | C22 | H221 | 56.7° | 180.0° |
C15 | C17 | O23 | C24 | 78.2° | 51.4° |
C17 | C15 | O16 | N14 | 177.1° | 180.0° |
C17 | C15 | N14 | C13 | 177.0° | 177.6° |
C15 | C17 | C18 | H182 | 70.4° | 60.0° |
C15 | C17 | C18 | H181 | 49.3° | 60.0° |
C15 | C17 | C22 | H222 | 60.3° | 60.0° |
C15 | C17 | C22 | H221 | 59.0° | 60.0° |
C17 | C15 | N14 | H141 | 3.0° | 2.5° |
C28 | C27 | C26 | H271 | 180.0° | 179.9° |
C28 | C27 | C26 | C25 | 0.3° | 0.1° |
C28 | C27 | C26 | H261 | 179.8° | 180.0° |
C27 | C28 | C29 | H291 | 178.3° | 180.0° |
O23 | C24 | C25 | C26 | 179.8° | 179.7° |
O23 | C24 | C25 | H251 | 0.2° | 0.2° |
O23 | C24 | C29 | H291 | 0.7° | 0.2° |
C24 | C25 | C26 | C27 | 1.0° | 0.0° |
C24 | C25 | C26 | H251 | 180.0° | 179.9° |
C24 | C25 | C26 | H261 | 179.0° | 180.0° |
C25 | C24 | C29 | H291 | 177.5° | 180.0° |
C27 | C26 | C25 | H261 | 180.0° | 180.0° |
C27 | C26 | C25 | H251 | 179.0° | 179.9° |
C26 | C27 | C28 | H281 | 179.4° | 179.9° |
C25 | C26 | C27 | H271 | 179.7° | 180.0° |
O16 | C15 | N14 | C13 | 0.3° | 2.5° |
O16 | C15 | N14 | H141 | 179.7° | 177.5° |
C15 | N14 | C13 | H141 | 180.0° | 180.0° |
C15 | N14 | C13 | C12 | 31.1° | 30.5° |
C15 | N14 | C13 | C30 | 144.8° | 149.6° |
N14 | C13 | C12 | C30 | 175.7° | 180.0° |
N14 | C13 | C12 | C11 | 178.1° | 180.0° |
N14 | C13 | C30 | C09 | 178.7° | 179.7° |
N14 | C13 | C12 | H121 | 1.9° | 0.0° |
N14 | C13 | C30 | H301 | 1.3° | 0.1° |
C13 | C12 | C11 | H121 | 180.0° | 180.0° |
C12 | C13 | C30 | C09 | 2.6° | 0.3° |
C13 | C12 | C11 | C10 | 1.0° | 0.0° |
C13 | C12 | C11 | H111 | 179.1° | 179.7° |
C12 | C13 | C30 | H301 | 177.4° | 180.0° |
C12 | C13 | N14 | H141 | 148.8° | 149.5° |
C30 | C13 | C12 | C11 | 2.3° | 0.0° |
C13 | C30 | C09 | H301 | 180.0° | 179.7° |
C13 | C30 | C09 | C10 | 1.5° | 0.5° |
C13 | C30 | C09 | C06 | 178.9° | 180.0° |
C30 | C13 | C12 | H121 | 177.7° | 179.9° |
C30 | C13 | N14 | H141 | 35.2° | 30.5° |
C12 | C11 | C10 | H111 | 180.0° | 179.7° |
C12 | C11 | C10 | C09 | 0.1° | 0.2° |
C12 | C11 | C10 | H101 | 179.9° | 179.7° |
C30 | C09 | C10 | C11 | 0.1° | 0.5° |
C30 | C09 | C10 | C06 | 179.6° | 179.5° |
C30 | C09 | C06 | C05 | 3.8° | 179.5° |
C30 | C09 | C06 | C07 | 177.3° | 0.5° |
C30 | C09 | C10 | H101 | 179.9° | 179.5° |
C11 | C10 | C09 | H101 | 180.0° | 180.0° |
C11 | C10 | C09 | C06 | 179.7° | 180.0° |
C10 | C11 | C12 | H121 | 179.1° | 180.0° |
C10 | C09 | C06 | C05 | 176.6° | 0.0° |
C10 | C09 | C06 | C07 | 2.3° | 179.9° |
C09 | C10 | C11 | H111 | 179.8° | 180.0° |
C10 | C09 | C30 | H301 | 178.5° | 179.8° |
C09 | C06 | C05 | C07 | 179.1° | 180.0° |
C09 | C06 | C05 | C04 | 179.8° | 180.0° |
C09 | C06 | C07 | S08 | 179.8° | 179.7° |
C09 | C06 | C05 | H051 | 0.2° | 0.1° |
C09 | C06 | C07 | H071 | 0.2° | 0.1° |
C06 | C09 | C10 | H101 | 0.3° | 0.1° |
C06 | C09 | C30 | H301 | 1.1° | 0.3° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | C02 | 179.9° | 180.0° |
C06 | C05 | C04 | S08 | 0.3° | 0.3° |
C05 | C06 | C07 | S08 | 0.8° | 0.3° |
C05 | C06 | C07 | H071 | 179.2° | 180.0° |
C05 | C04 | C02 | N03 | 0.7° | 0.3° |
C04 | C05 | C06 | C07 | 0.7° | 0.0° |
C05 | C04 | C02 | S08 | 179.5° | 179.7° |
C05 | C04 | C02 | N01 | 178.1° | 179.7° |
C05 | C04 | S08 | C07 | 0.1° | 0.4° |
N03 | C02 | C04 | N01 | 178.8° | 180.0° |
N03 | C02 | C04 | S08 | 179.8° | 179.9° |
N03 | C02 | N01 | H012 | 178.8° | 180.0° |
N03 | C02 | N01 | H011 | 1.2° | 0.1° |
C06 | C07 | S08 | C04 | 0.5° | 0.4° |
C06 | C07 | S08 | H071 | 180.0° | 179.7° |
C07 | C06 | C05 | H051 | 179.3° | 180.0° |
C02 | C04 | S08 | C07 | 179.5° | 179.9° |
C02 | C04 | C05 | H051 | 0.1° | 0.0° |
C04 | C02 | N01 | H012 | 0.0° | 0.0° |
C04 | C02 | N03 | H031 | 178.7° | 179.9° |
C04 | C02 | N01 | H011 | 180.0° | 180.0° |
N01 | C02 | C04 | S08 | 1.5° | 0.0° |
C02 | N01 | H012 | H011 | 180.0° | 179.9° |
N01 | C02 | N03 | H031 | 0.0° | 0.1° |
S08 | C04 | C05 | H051 | 179.7° | 179.7° |
C04 | S08 | C07 | H071 | 179.4° | 179.9° |
H111 | C11 | C12 | H121 | 0.9° | 0.3° |
H111 | C11 | C10 | H101 | 0.2° | 0.0° |
H182 | C18 | C19 | H192 | 53.2° | 60.0° |
H182 | C18 | C19 | H191 | 65.8° | 180.0° |
H181 | C18 | C19 | H192 | 172.9° | 60.0° |
H181 | C18 | C19 | H191 | 53.9° | 60.0° |
H192 | C19 | C20 | H202 | 171.2° | 60.0° |
H192 | C19 | C20 | H201 | 52.2° | 60.1° |
H191 | C19 | C20 | H202 | 52.2° | NaN° |
H191 | C19 | C20 | H201 | 66.8° | 60.0° |
H202 | C20 | C21 | H212 | 52.7° | 60.0° |
H202 | C20 | C21 | H211 | 172.9° | 180.0° |
H201 | C20 | C21 | H212 | 66.3° | 60.1° |
H201 | C20 | C21 | H211 | 53.9° | 60.0° |
H212 | C21 | C22 | H222 | 58.3° | 60.1° |
H212 | C21 | C22 | H221 | 61.0° | 60.0° |
H211 | C21 | C22 | H222 | 178.5° | 59.9° |
H211 | C21 | C22 | H221 | 59.2° | 180.0° |
H251 | C25 | C26 | H261 | 0.9° | 0.0° |
H261 | C26 | C27 | H271 | 0.2° | 0.1° |
H271 | C27 | C28 | H281 | 0.6° | 0.0° |
H281 | C28 | C29 | H291 | 1.7° | 0.1° |