RS0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O07 | C06 | sing | 1.36Å | 1.39Å | |
C08 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.54Å | |
C05 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C03 | sing | 1.54Å | 1.49Å | |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.52Å | 1.56Å | |
O24 | C14 | doub | 1.22Å | 1.19Å | |
C12 | C03 | sing | 1.54Å | 1.51Å | |
C12 | N13 | sing | 1.46Å | 1.43Å | |
C03 | C02 | sing | 1.51Å | 1.54Å | |
C14 | N13 | sing | 1.35Å | 1.47Å | |
C14 | C15 | sing | 1.48Å | 1.51Å | |
C02 | O01 | doub | 1.21Å | 1.26Å | |
C02 | O25 | sing | 1.34Å | 1.26Å | |
C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | N21 | sing | 1.36Å | 1.34Å | Aromatic |
C17 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
N21 | C20 | doub | 1.30Å | 1.31Å | Aromatic |
C23 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
C18 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C18 | N19 | sing | 1.38Å | 1.33Å | Aromatic |
C20 | N19 | sing | 1.36Å | 1.32Å | Aromatic |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O25 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O07 | C06 | C08 | 121.0° | 120.0° |
O07 | C06 | C05 | 118.8° | 119.9° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 119.1° | 119.9° |
C08 | C06 | C05 | 120.2° | 120.1° |
C06 | C08 | H081 | 120.5° | 120.1° |
C08 | C09 | C10 | 120.8° | 120.0° |
C09 | C08 | H081 | 120.4° | 120.1° |
C08 | C09 | H091 | 119.6° | 120.0° |
C06 | C05 | C04 | 132.4° | 130.5° |
C06 | C05 | C11 | 120.6° | 119.8° |
C09 | C10 | C11 | 120.1° | 120.4° |
C10 | C09 | H091 | 119.6° | 120.0° |
C09 | C10 | H101 | 119.9° | 119.8° |
C04 | C05 | C11 | 107.0° | 109.8° |
C05 | C04 | C03 | 100.4° | 105.2° |
C05 | C04 | H042 | 111.7° | 110.3° |
C05 | C04 | H041 | 111.7° | 110.4° |
C05 | C11 | C10 | 119.2° | 119.9° |
C05 | C11 | C12 | 106.8° | 109.8° |
C04 | C03 | C12 | 100.0° | 102.6° |
C04 | C03 | C02 | 111.4° | 110.8° |
C04 | C03 | H031 | 113.0° | 110.9° |
C03 | C04 | H042 | 111.7° | 110.4° |
C03 | C04 | H041 | 111.7° | 110.4° |
C10 | C11 | C12 | 134.0° | 130.3° |
C11 | C10 | H101 | 119.9° | 119.9° |
C11 | C12 | C03 | 98.6° | 105.0° |
C11 | C12 | N13 | 110.4° | 110.3° |
C11 | C12 | H121 | 109.1° | 110.3° |
O24 | C14 | N13 | 124.9° | 120.0° |
O24 | C14 | C15 | 119.6° | 120.0° |
C03 | C12 | N13 | 117.0° | 110.1° |
C12 | C03 | C02 | 106.7° | 110.8° |
C12 | C03 | H031 | 112.7° | 110.9° |
C03 | C12 | H121 | 109.8° | 110.6° |
C12 | N13 | C14 | 123.2° | 120.0° |
N13 | C12 | H121 | 111.0° | 110.4° |
C12 | N13 | H131 | 118.4° | 120.0° |
C03 | C02 | O01 | 121.0° | 120.0° |
C03 | C02 | O25 | 120.3° | 120.0° |
C02 | C03 | H031 | 112.2° | 110.7° |
N13 | C14 | C15 | 115.4° | 120.0° |
C14 | N13 | H131 | 118.4° | 120.0° |
C14 | C15 | C16 | 118.3° | 119.9° |
C14 | C15 | C23 | 120.7° | 119.9° |
O01 | C02 | O25 | 118.7° | 120.0° |
C02 | O25 | H2 | 109.5° | 117.0° |
C15 | C16 | C17 | 118.9° | 119.5° |
C16 | C15 | C23 | 120.9° | 120.2° |
C15 | C16 | H161 | 120.5° | 120.2° |
C16 | C17 | N21 | 132.0° | 133.5° |
C16 | C17 | C18 | 120.4° | 119.5° |
C17 | C16 | H161 | 120.5° | 120.2° |
C15 | C23 | C22 | 120.0° | 120.5° |
C15 | C23 | H231 | 120.0° | 119.8° |
N21 | C17 | C18 | 107.6° | 106.9° |
C17 | N21 | C20 | 107.8° | 109.6° |
C17 | C18 | C22 | 120.9° | 120.2° |
C17 | C18 | N19 | 106.2° | 106.0° |
N21 | C20 | N19 | 109.8° | 110.1° |
N21 | C20 | H201 | 125.1° | 125.0° |
C23 | C22 | C18 | 118.9° | 120.1° |
C23 | C22 | H221 | 120.6° | 119.9° |
C22 | C23 | H231 | 120.0° | 119.8° |
C22 | C18 | N19 | 133.0° | 133.9° |
C18 | C22 | H221 | 120.6° | 119.9° |
C18 | N19 | C20 | 108.6° | 107.4° |
C18 | N19 | H191 | 125.7° | 126.3° |
N19 | C20 | H201 | 125.1° | 124.9° |
C20 | N19 | H191 | 125.7° | 126.3° |
H042 | C04 | H041 | 109.5° | 110.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O07 | C06 | C08 | C05 | 179.8° | 179.9° |
O07 | C06 | C08 | C09 | 179.4° | 180.0° |
O07 | C06 | C05 | C04 | 1.7° | 0.0° |
O07 | C06 | C05 | C11 | 179.2° | 179.9° |
O07 | C06 | C08 | H081 | 0.6° | 0.1° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.3° | 0.0° |
C08 | C06 | C05 | C04 | 178.5° | 180.0° |
C08 | C06 | C05 | C11 | 0.6° | 0.0° |
C06 | C08 | C09 | H091 | 179.8° | 180.0° |
C08 | C06 | O07 | H071 | 180.0° | 89.9° |
C09 | C08 | C06 | C05 | 0.4° | 0.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.3° | 0.0° |
C08 | C09 | C10 | H101 | 179.7° | 180.0° |
C06 | C05 | C04 | C11 | 179.2° | 180.0° |
C06 | C05 | C04 | C03 | 149.8° | 162.8° |
C06 | C05 | C11 | C10 | 0.6° | 0.0° |
C06 | C05 | C11 | C12 | 179.1° | 179.8° |
C06 | C05 | C04 | H042 | 31.3° | 43.8° |
C06 | C05 | C04 | H041 | 91.7° | 78.2° |
C05 | C06 | C08 | H081 | 179.6° | 180.0° |
C05 | C06 | O07 | H071 | 0.2° | 90.0° |
C09 | C10 | C11 | C05 | 0.5° | 0.0° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 179.1° | 179.8° |
C10 | C09 | C08 | H081 | 179.7° | 180.0° |
C05 | C04 | C03 | H042 | 118.5° | 118.9° |
C05 | C04 | C03 | H041 | 118.5° | 119.0° |
C04 | C05 | C11 | C10 | 178.6° | 180.0° |
C04 | C05 | C11 | C12 | 1.6° | 0.2° |
C05 | C04 | C03 | C12 | 48.8° | 26.3° |
C05 | C04 | C03 | C02 | 63.7° | 144.6° |
C05 | C04 | C03 | H031 | 168.8° | 92.1° |
C05 | C04 | H042 | H041 | 124.2° | 122.1° |
C11 | C05 | C04 | C03 | 29.3° | 17.2° |
C05 | C11 | C10 | C12 | 179.6° | 179.8° |
C05 | C11 | C12 | C03 | 31.5° | 16.9° |
C05 | C11 | C12 | N13 | 154.6° | 101.7° |
C11 | C05 | C04 | H042 | 147.9° | 136.2° |
C11 | C05 | C04 | H041 | 89.2° | 101.8° |
C05 | C11 | C10 | H101 | 179.5° | 179.9° |
C05 | C11 | C12 | H121 | 83.1° | 136.0° |
C04 | C03 | C12 | C11 | 49.0° | 26.1° |
C04 | C03 | C12 | C02 | 116.1° | 118.3° |
C04 | C03 | C12 | H031 | 120.2° | 118.4° |
C04 | C03 | C12 | N13 | 167.2° | 92.6° |
C04 | C03 | C02 | H031 | 127.8° | 123.4° |
C04 | C03 | C02 | O01 | 46.5° | 23.0° |
C04 | C03 | C02 | O25 | 132.4° | 156.8° |
C03 | C04 | H042 | H041 | 124.2° | 122.1° |
C04 | C03 | C12 | H121 | 65.0° | 145.1° |
C10 | C11 | C12 | C03 | 148.9° | 162.9° |
C10 | C11 | C12 | N13 | 25.7° | 78.5° |
C11 | C10 | C09 | H091 | 179.7° | 180.0° |
C10 | C11 | C12 | H121 | 96.6° | 43.8° |
C11 | C12 | C03 | N13 | 118.2° | 118.8° |
C11 | C12 | C03 | H121 | 114.0° | 119.0° |
C11 | C12 | N13 | H121 | 121.2° | 122.2° |
C11 | C12 | C03 | C02 | 67.1° | 144.4° |
C11 | C12 | N13 | C14 | 76.3° | 89.6° |
C11 | C12 | C03 | H031 | 169.2° | 92.3° |
C12 | C11 | C10 | H101 | 0.9° | 0.2° |
C11 | C12 | N13 | H131 | 103.8° | 90.3° |
O24 | C14 | N13 | C12 | 1.7° | 0.1° |
O24 | C14 | N13 | C15 | 175.6° | 179.9° |
O24 | C14 | C15 | C16 | 12.8° | 0.3° |
O24 | C14 | C15 | C23 | 170.8° | 180.0° |
O24 | C14 | N13 | H131 | 178.3° | 180.0° |
C03 | C12 | N13 | H121 | 127.2° | 122.4° |
C12 | C03 | C02 | H031 | 124.0° | 123.4° |
C03 | C12 | N13 | C14 | 172.1° | 155.0° |
C12 | C03 | C02 | O01 | 154.8° | 90.2° |
C12 | C03 | C02 | O25 | 24.1° | 90.0° |
C12 | C03 | C04 | H042 | 167.3° | 145.2° |
C12 | C03 | C04 | H041 | 69.7° | 92.8° |
C03 | C12 | N13 | H131 | 7.9° | 25.1° |
N13 | C12 | C03 | C02 | 51.1° | 25.6° |
C12 | N13 | C14 | H131 | 180.0° | 179.9° |
C12 | N13 | C14 | C15 | 177.3° | 180.0° |
N13 | C12 | C03 | H031 | 72.5° | 149.0° |
C03 | C02 | O01 | O25 | 178.9° | 179.8° |
C02 | C03 | C04 | H042 | 54.8° | 96.5° |
C02 | C03 | C04 | H041 | 177.8° | 25.6° |
C02 | C03 | C12 | H121 | 178.9° | 96.6° |
C03 | C02 | O25 | H2 | 178.9° | 179.7° |
N13 | C14 | C15 | C16 | 163.1° | 179.7° |
N13 | C14 | C15 | C23 | 13.3° | 0.1° |
C14 | N13 | C12 | H121 | 44.9° | 32.6° |
C14 | C15 | C16 | C23 | 176.4° | 179.7° |
C14 | C15 | C16 | C17 | 177.8° | 180.0° |
C14 | C15 | C23 | C22 | 177.7° | 179.7° |
C14 | C15 | C16 | H161 | 2.2° | 0.1° |
C14 | C15 | C23 | H231 | 2.3° | 0.1° |
C15 | C14 | N13 | H131 | 2.7° | 0.1° |
O01 | C02 | C03 | H031 | 81.3° | 146.4° |
O01 | C02 | O25 | H2 | 0.0° | 0.1° |
O25 | C02 | C03 | H031 | 99.8° | 33.4° |
C15 | C16 | C17 | H161 | 180.0° | 179.9° |
C15 | C16 | C17 | N21 | 179.5° | 180.0° |
C15 | C16 | C17 | C18 | 0.6° | 0.1° |
C16 | C15 | C23 | C22 | 1.5° | 0.6° |
C16 | C15 | C23 | H231 | 178.5° | 179.7° |
C17 | C16 | C15 | C23 | 1.4° | 0.3° |
C16 | C17 | N21 | C18 | 179.0° | 179.9° |
C16 | C17 | N21 | C20 | 179.4° | 179.9° |
C16 | C17 | C18 | C22 | 0.2° | 0.0° |
C16 | C17 | C18 | N19 | 179.5° | 179.9° |
C15 | C23 | C22 | H231 | 180.0° | 179.7° |
C15 | C23 | C22 | C18 | 0.6° | 0.6° |
C23 | C15 | C16 | H161 | 178.6° | 179.8° |
C15 | C23 | C22 | H221 | 179.3° | 179.7° |
N21 | C17 | C18 | C22 | 179.0° | 180.0° |
N21 | C17 | C18 | N19 | 0.3° | 0.0° |
C17 | N21 | C20 | N19 | 0.2° | 0.0° |
N21 | C17 | C16 | H161 | 0.5° | 0.1° |
C17 | N21 | C20 | H201 | 179.8° | 180.0° |
C18 | C17 | N21 | C20 | 0.3° | 0.0° |
C17 | C18 | C22 | C23 | 0.2° | 0.3° |
C17 | C18 | C22 | N19 | 179.0° | 180.0° |
C17 | C18 | N19 | C20 | 0.2° | 0.0° |
C18 | C17 | C16 | H161 | 179.4° | 180.0° |
C17 | C18 | C22 | H221 | 179.8° | 180.0° |
C17 | C18 | N19 | H191 | 179.9° | 180.0° |
N21 | C20 | N19 | C18 | 0.0° | 0.0° |
N21 | C20 | N19 | H201 | 180.0° | 180.0° |
N21 | C20 | N19 | H191 | 180.0° | 180.0° |
C23 | C22 | C18 | H221 | 180.0° | 179.7° |
C23 | C22 | C18 | N19 | 179.2° | 179.6° |
C22 | C18 | N19 | C20 | 179.0° | 180.0° |
C18 | C22 | C23 | H231 | 179.4° | 179.7° |
C22 | C18 | N19 | H191 | 1.0° | 0.1° |
C18 | N19 | C20 | H191 | 180.0° | 179.9° |
C18 | N19 | C20 | H201 | 180.0° | 180.0° |
N19 | C18 | C22 | H221 | 0.8° | 0.1° |
H031 | C03 | C04 | H042 | 72.6° | 26.8° |
H031 | C03 | C04 | H041 | 50.3° | 148.9° |
H031 | C03 | C12 | H121 | 55.3° | 26.7° |
H081 | C08 | C09 | H091 | 0.3° | 0.0° |
H091 | C09 | C10 | H101 | 0.3° | 0.0° |
H121 | C12 | N13 | H131 | 135.1° | 147.4° |
H201 | C20 | N19 | H191 | 0.0° | 0.0° |
H221 | C22 | C23 | H231 | 0.7° | 0.0° |