S2R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.54Å | |
C05 | C04 | sing | 1.51Å | 1.57Å | |
C07 | C03 | sing | 1.54Å | 1.51Å | |
C07 | N08 | sing | 1.47Å | 1.46Å | |
C03 | C04 | sing | 1.54Å | 1.51Å | |
C03 | C02 | sing | 1.51Å | 1.54Å | |
O22 | C09 | doub | 1.22Å | 1.18Å | |
N08 | C09 | sing | 1.35Å | 1.48Å | |
C09 | C10 | sing | 1.48Å | 1.54Å | |
C02 | O01 | doub | 1.21Å | 1.26Å | |
C02 | O27 | sing | 1.34Å | 1.26Å | |
C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | N14 | sing | 1.39Å | 1.47Å | |
O19 | C15 | doub | 1.21Å | 1.19Å | |
N14 | C15 | sing | 1.35Å | 1.47Å | |
C15 | C16 | sing | 1.51Å | 1.54Å | |
C16 | C18 | sing | 1.53Å | 1.53Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
N08 | H081 | sing | 0.97Å | 1.00Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
O27 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C24 | C23 | 119.8° | 119.9° |
C24 | C25 | C26 | 120.4° | 120.0° |
C25 | C24 | H241 | 120.1° | 120.1° |
C24 | C25 | H251 | 119.8° | 120.0° |
C24 | C23 | C06 | 120.0° | 120.2° |
C24 | C23 | H231 | 120.0° | 119.9° |
C23 | C24 | H241 | 120.1° | 120.0° |
C25 | C26 | C05 | 119.7° | 120.2° |
C26 | C25 | H251 | 119.8° | 120.0° |
C25 | C26 | H261 | 120.1° | 119.9° |
C23 | C06 | C05 | 120.0° | 119.9° |
C23 | C06 | C07 | 131.8° | 130.4° |
C06 | C23 | H231 | 120.0° | 119.9° |
C26 | C05 | C06 | 120.0° | 119.8° |
C26 | C05 | C04 | 130.6° | 130.4° |
C05 | C26 | H261 | 120.2° | 119.9° |
C05 | C06 | C07 | 108.3° | 109.8° |
C06 | C05 | C04 | 109.4° | 109.7° |
C06 | C07 | C03 | 105.7° | 105.1° |
C06 | C07 | N08 | 110.7° | 110.3° |
C06 | C07 | H071 | 108.0° | 110.3° |
C05 | C04 | C03 | 103.5° | 105.2° |
C05 | C04 | H042 | 111.0° | 110.3° |
C05 | C04 | H041 | 110.9° | 110.4° |
C03 | C07 | N08 | 114.7° | 110.3° |
C07 | C03 | C04 | 105.3° | 102.4° |
C07 | C03 | C02 | 112.0° | 110.8° |
C07 | C03 | H031 | 109.5° | 111.0° |
C03 | C07 | H071 | 108.4° | 110.3° |
C07 | N08 | C09 | 118.8° | 119.9° |
N08 | C07 | H071 | 109.1° | 110.4° |
C07 | N08 | H081 | 120.6° | 120.0° |
C04 | C03 | C02 | 111.5° | 110.8° |
C04 | C03 | H031 | 109.5° | 110.8° |
C03 | C04 | H042 | 110.9° | 110.3° |
C03 | C04 | H041 | 110.9° | 110.3° |
C03 | C02 | O01 | 119.8° | 120.0° |
C03 | C02 | O27 | 120.4° | 120.0° |
C02 | C03 | H031 | 109.1° | 110.8° |
O22 | C09 | N08 | 121.4° | 120.1° |
O22 | C09 | C10 | 118.9° | 120.0° |
N08 | C09 | C10 | 119.6° | 120.0° |
C09 | N08 | H081 | 120.6° | 120.0° |
C09 | C10 | C11 | 119.4° | 120.1° |
C09 | C10 | C21 | 119.8° | 120.1° |
O01 | C02 | O27 | 119.9° | 120.0° |
C02 | O27 | H1 | 109.5° | 117.0° |
C10 | C11 | C12 | 119.7° | 120.0° |
C11 | C10 | C21 | 120.8° | 119.8° |
C10 | C11 | H111 | 120.2° | 120.0° |
C11 | C12 | C13 | 120.0° | 120.0° |
C12 | C11 | H111 | 120.2° | 120.0° |
C11 | C12 | H121 | 120.0° | 120.0° |
C10 | C21 | C20 | 119.4° | 119.9° |
C10 | C21 | H211 | 120.3° | 120.0° |
C21 | C20 | C13 | 120.3° | 120.0° |
C21 | C20 | H201 | 119.9° | 120.0° |
C20 | C21 | H211 | 120.3° | 120.1° |
C12 | C13 | C20 | 119.8° | 120.2° |
C12 | C13 | N14 | 122.4° | 119.9° |
C13 | C12 | H121 | 120.0° | 120.0° |
C20 | C13 | N14 | 117.8° | 119.9° |
C13 | C20 | H201 | 119.8° | 120.0° |
C13 | N14 | C15 | 123.1° | 120.0° |
C13 | N14 | H141 | 118.5° | 120.0° |
O19 | C15 | N14 | 122.7° | 120.0° |
O19 | C15 | C16 | 118.8° | 120.0° |
N14 | C15 | C16 | 118.5° | 120.0° |
C15 | N14 | H141 | 118.4° | 119.9° |
C15 | C16 | C18 | 115.8° | 117.5° |
C15 | C16 | C17 | 114.6° | 117.5° |
C15 | C16 | H161 | 117.8° | 115.5° |
C18 | C16 | C17 | 60.0° | 60.0° |
C16 | C18 | C17 | 59.9° | 60.0° |
C18 | C16 | H161 | 117.9° | 117.5° |
C16 | C18 | H182 | 120.0° | 117.5° |
C16 | C18 | H181 | 120.0° | 117.5° |
C16 | C17 | C18 | 60.0° | 60.0° |
C17 | C16 | H161 | 118.0° | 117.5° |
C16 | C17 | H172 | 120.0° | 117.5° |
C16 | C17 | H171 | 120.0° | 117.5° |
C18 | C17 | H172 | 120.0° | 117.5° |
C18 | C17 | H171 | 120.0° | 117.6° |
C17 | C18 | H182 | 120.0° | 117.5° |
C17 | C18 | H181 | 120.0° | 117.6° |
H042 | C04 | H041 | 109.5° | 110.3° |
H172 | C17 | H171 | 109.5° | 115.6° |
H182 | C18 | H181 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C24 | C23 | H241 | 180.0° | 179.9° |
C24 | C25 | C26 | H251 | 180.0° | 179.9° |
C25 | C24 | C23 | C06 | 0.3° | 0.0° |
C24 | C25 | C26 | C05 | 0.1° | 0.1° |
C25 | C24 | C23 | H231 | 179.7° | 180.0° |
C24 | C25 | C26 | H261 | 179.9° | 180.0° |
C23 | C24 | C25 | C26 | 0.2° | 0.1° |
C24 | C23 | C06 | H231 | 180.0° | 180.0° |
C24 | C23 | C06 | C05 | 0.2° | 0.0° |
C24 | C23 | C06 | C07 | 179.8° | 179.9° |
C23 | C24 | C25 | H251 | 179.8° | 180.0° |
C25 | C26 | C05 | H261 | 180.0° | 179.9° |
C25 | C26 | C05 | C06 | 0.2° | 0.1° |
C25 | C26 | C05 | C04 | 179.8° | 179.9° |
C26 | C25 | C24 | H241 | 179.8° | 180.0° |
C23 | C06 | C05 | C26 | 0.0° | 0.0° |
C23 | C06 | C05 | C07 | 179.6° | 179.9° |
C23 | C06 | C05 | C04 | 179.8° | 180.0° |
C23 | C06 | C07 | C03 | 162.6° | 162.9° |
C23 | C06 | C07 | N08 | 72.7° | 78.2° |
C23 | C06 | C07 | H071 | 46.7° | 44.0° |
C06 | C23 | C24 | H241 | 179.7° | 179.9° |
C26 | C05 | C06 | C04 | 179.7° | 180.0° |
C26 | C05 | C06 | C07 | 179.6° | 180.0° |
C26 | C05 | C04 | C03 | 162.7° | 162.8° |
C26 | C05 | C04 | H042 | 43.7° | 78.3° |
C26 | C05 | C04 | H041 | 78.3° | 43.9° |
C05 | C26 | C25 | H251 | 179.9° | 180.0° |
C05 | C06 | C07 | C03 | 17.0° | 17.2° |
C05 | C06 | C07 | N08 | 107.7° | 101.7° |
C06 | C05 | C04 | C03 | 17.0° | 17.2° |
C06 | C05 | C04 | H042 | 136.0° | 101.7° |
C06 | C05 | C04 | H041 | 102.1° | 136.1° |
C05 | C06 | C07 | H071 | 132.9° | 136.1° |
C05 | C06 | C23 | H231 | 179.8° | 180.0° |
C06 | C05 | C26 | H261 | 179.8° | 180.0° |
C07 | C06 | C05 | C04 | 0.1° | 0.0° |
C06 | C07 | C03 | N08 | 122.2° | 118.9° |
C06 | C07 | C03 | H071 | 115.6° | 118.9° |
C06 | C07 | N08 | H071 | 118.8° | 122.2° |
C06 | C07 | C03 | C04 | 27.4° | 26.4° |
C06 | C07 | C03 | C02 | 148.7° | 144.6° |
C06 | C07 | N08 | C09 | 62.3° | 86.5° |
C06 | C07 | C03 | H031 | 90.2° | 91.9° |
C07 | C06 | C23 | H231 | 0.2° | 0.1° |
C06 | C07 | N08 | H081 | 117.6° | 93.5° |
C05 | C04 | C03 | C07 | 26.8° | 26.4° |
C05 | C04 | C03 | H042 | 119.1° | 118.9° |
C05 | C04 | C03 | H041 | 119.0° | 119.1° |
C05 | C04 | C03 | C02 | 148.5° | 144.6° |
C05 | C04 | C03 | H031 | 90.8° | 92.1° |
C05 | C04 | H042 | H041 | 122.8° | 122.2° |
C04 | C05 | C26 | H261 | 0.1° | 0.0° |
C03 | C07 | N08 | H071 | 121.8° | 122.1° |
C07 | C03 | C04 | C02 | 121.7° | 118.2° |
C07 | C03 | C04 | H031 | 117.6° | 118.4° |
C07 | C03 | C02 | H031 | 121.4° | 123.7° |
C03 | C07 | N08 | C09 | 178.2° | 157.8° |
C07 | C03 | C02 | O01 | 53.4° | 5.6° |
C07 | C03 | C02 | O27 | 126.8° | 174.7° |
C07 | C03 | C04 | H042 | 145.9° | 92.5° |
C07 | C03 | C04 | H041 | 92.2° | 145.4° |
C03 | C07 | N08 | H081 | 1.8° | 22.2° |
N08 | C07 | C03 | C04 | 94.8° | 92.6° |
N08 | C07 | C03 | C02 | 26.5° | 25.7° |
C07 | N08 | C09 | O22 | 1.3° | 0.1° |
C07 | N08 | C09 | H081 | 180.0° | 180.0° |
C07 | N08 | C09 | C10 | 178.2° | 180.0° |
N08 | C07 | C03 | H031 | 147.6° | 149.2° |
C04 | C03 | C02 | H031 | 121.0° | 123.4° |
C04 | C03 | C02 | O01 | 171.1° | 118.6° |
C04 | C03 | C02 | O27 | 9.1° | 61.8° |
C03 | C04 | H042 | H041 | 122.7° | 122.1° |
C04 | C03 | C07 | H071 | 143.0° | 145.2° |
C03 | C02 | O01 | O27 | 179.8° | 179.7° |
C02 | C03 | C04 | H042 | 92.4° | 25.7° |
C02 | C03 | C04 | H041 | 29.4° | 96.4° |
C02 | C03 | C07 | H071 | 95.7° | 96.5° |
C03 | C02 | O27 | H1 | 179.8° | 179.7° |
O22 | C09 | N08 | C10 | 176.9° | 179.9° |
O22 | C09 | C10 | C11 | 12.4° | 179.7° |
O22 | C09 | C10 | C21 | 169.9° | 0.0° |
O22 | C09 | N08 | H081 | 178.7° | 180.0° |
N08 | C09 | C10 | C11 | 164.6° | 0.2° |
N08 | C09 | C10 | C21 | 13.2° | 180.0° |
C09 | N08 | C07 | H071 | 56.4° | 35.6° |
C09 | C10 | C11 | C21 | 177.7° | 179.7° |
C09 | C10 | C11 | C12 | 178.6° | 180.0° |
C09 | C10 | C21 | C20 | 178.8° | 179.6° |
C09 | C10 | C11 | H111 | 1.4° | 0.0° |
C09 | C10 | C21 | H211 | 1.3° | 0.0° |
C10 | C09 | N08 | H081 | 1.8° | 0.0° |
O01 | C02 | C03 | H031 | 67.9° | 118.1° |
O01 | C02 | O27 | H1 | 0.0° | 0.0° |
O27 | C02 | C03 | H031 | 111.9° | 61.6° |
C10 | C11 | C12 | H111 | 180.0° | 180.0° |
C11 | C10 | C21 | C20 | 1.1° | 0.6° |
C10 | C11 | C12 | C13 | 0.2° | 0.1° |
C10 | C11 | C12 | H121 | 179.8° | 180.0° |
C11 | C10 | C21 | H211 | 178.9° | 179.7° |
C12 | C11 | C10 | C21 | 0.9° | 0.3° |
C11 | C12 | C13 | H121 | 180.0° | 179.9° |
C11 | C12 | C13 | C20 | 0.4° | 0.0° |
C11 | C12 | C13 | N14 | 179.4° | 179.9° |
C10 | C21 | C20 | H211 | 180.0° | 179.6° |
C10 | C21 | C20 | C13 | 0.5° | 0.7° |
C21 | C10 | C11 | H111 | 179.1° | 179.7° |
C10 | C21 | C20 | H201 | 179.6° | 179.7° |
C21 | C20 | C13 | C12 | 0.3° | 0.4° |
C21 | C20 | C13 | H201 | 180.0° | 179.6° |
C21 | C20 | C13 | N14 | 179.4° | 179.7° |
C12 | C13 | C20 | N14 | 179.1° | 179.9° |
C12 | C13 | N14 | C15 | 4.3° | 35.1° |
C13 | C12 | C11 | H111 | 179.8° | 179.9° |
C12 | C13 | C20 | H201 | 179.7° | 180.0° |
C12 | C13 | N14 | H141 | 175.7° | 144.8° |
C20 | C13 | N14 | C15 | 174.7° | 144.8° |
C20 | C13 | C12 | H121 | 179.6° | 179.9° |
C13 | C20 | C21 | H211 | 179.6° | 179.7° |
C20 | C13 | N14 | H141 | 5.3° | 35.3° |
C13 | N14 | C15 | O19 | 1.4° | 4.5° |
C13 | N14 | C15 | H141 | 180.0° | 179.9° |
C13 | N14 | C15 | C16 | 179.0° | 175.4° |
N14 | C13 | C12 | H121 | 0.5° | 0.0° |
N14 | C13 | C20 | H201 | 0.6° | 0.1° |
O19 | C15 | N14 | C16 | 179.6° | 179.9° |
O19 | C15 | C16 | C18 | 3.6° | 0.0° |
O19 | C15 | C16 | C17 | 70.8° | 68.7° |
O19 | C15 | C16 | H161 | 143.7° | 145.7° |
O19 | C15 | N14 | H141 | 178.6° | 175.4° |
N14 | C15 | C16 | C18 | 176.8° | 180.0° |
N14 | C15 | C16 | C17 | 109.6° | 111.4° |
N14 | C15 | C16 | H161 | 35.9° | 34.3° |
C15 | C16 | C18 | C17 | 104.8° | 107.5° |
C15 | C16 | C18 | H161 | 147.3° | 145.0° |
C15 | C16 | C17 | H161 | 145.4° | 145.0° |
C15 | C16 | C17 | H172 | 2.7° | 0.0° |
C15 | C16 | C17 | H171 | 143.8° | 144.9° |
C15 | C16 | C18 | H182 | 145.7° | 145.0° |
C15 | C16 | C18 | H181 | 4.6° | 0.1° |
C16 | C15 | N14 | H141 | 1.0° | 4.7° |
C18 | C16 | C17 | H161 | 107.8° | 107.5° |
C16 | C18 | C17 | H182 | 109.5° | 107.5° |
C16 | C18 | C17 | H181 | 109.4° | 107.5° |
C18 | C16 | C17 | H172 | 109.5° | 107.5° |
C18 | C16 | C17 | H171 | 109.5° | 107.6° |
C16 | C18 | H182 | H181 | 144.8° | 145.6° |
C16 | C17 | H172 | H171 | 144.7° | 145.6° |
C18 | C17 | H172 | H171 | 144.7° | 145.8° |
C17 | C18 | H182 | H181 | 144.8° | 145.7° |
H031 | C03 | C04 | H042 | 28.3° | 149.0° |
H031 | C03 | C04 | H041 | 150.2° | 27.0° |
H031 | C03 | C07 | H071 | 25.5° | 27.0° |
H071 | C07 | N08 | H081 | 123.6° | 144.3° |
H111 | C11 | C12 | H121 | 0.2° | 0.0° |
H161 | C16 | C17 | H172 | 142.7° | 145.0° |
H161 | C16 | C17 | H171 | 1.7° | 0.1° |
H161 | C16 | C18 | H182 | 1.6° | 0.0° |
H161 | C16 | C18 | H181 | 142.7° | 144.9° |
H172 | C17 | C18 | H182 | 141.0° | 145.1° |
H172 | C17 | C18 | H181 | 0.0° | 0.1° |
H171 | C17 | C18 | H182 | 0.0° | 0.0° |
H171 | C17 | C18 | H181 | 141.1° | 145.1° |
H201 | C20 | C21 | H211 | 0.4° | 0.1° |
H231 | C23 | C24 | H241 | 0.4° | 0.1° |
H241 | C24 | C25 | H251 | 0.2° | 0.1° |
H251 | C25 | C26 | H261 | 0.1° | 0.1° |