RV2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C26 | sing | 1.34Å | 1.34Å | Aromatic |
O25 | C24 | sing | 1.34Å | 1.35Å | Aromatic |
C26 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.34Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.47Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.48Å | 1.39Å | |
C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | N16 | sing | 1.40Å | 1.44Å | |
O15 | C14 | doub | 1.21Å | 1.19Å | |
N16 | C14 | sing | 1.35Å | 1.45Å | |
C14 | C12 | sing | 1.49Å | 1.50Å | |
O03 | C02 | doub | 1.22Å | 1.27Å | |
C12 | N11 | sing | 1.35Å | 1.44Å | |
C12 | O13 | doub | 1.21Å | 1.19Å | |
N11 | C10 | sing | 1.39Å | 1.44Å | |
C02 | O01 | sing | 1.35Å | 1.26Å | |
C02 | C04 | sing | 1.47Å | 1.53Å | |
C10 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | CL1 | sing | 1.74Å | 1.78Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
N16 | H161 | sing | 0.97Å | 1.00Å | |
O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | O25 | C24 | 109.2° | 110.7° |
O25 | C26 | C22 | 109.0° | 108.5° |
O25 | C26 | H261 | 125.5° | 125.8° |
O25 | C24 | C23 | 108.2° | 109.0° |
O25 | C24 | H241 | 125.9° | 125.5° |
C26 | C22 | C23 | 106.3° | 105.8° |
C26 | C22 | C21 | 127.0° | 127.1° |
C22 | C26 | H261 | 125.5° | 125.8° |
C24 | C23 | C22 | 107.3° | 106.0° |
C24 | C23 | H231 | 126.4° | 127.0° |
C23 | C24 | H241 | 125.9° | 125.5° |
C23 | C22 | C21 | 126.6° | 127.1° |
C22 | C23 | H231 | 126.3° | 127.0° |
C22 | C21 | C20 | 118.4° | 120.1° |
C22 | C21 | C27 | 121.7° | 120.1° |
C21 | C20 | C19 | 121.0° | 120.1° |
C20 | C21 | C27 | 120.0° | 119.8° |
C21 | C20 | H201 | 119.5° | 120.0° |
C20 | C19 | C18 | 119.3° | 120.1° |
C20 | C19 | H191 | 120.4° | 119.9° |
C19 | C20 | H201 | 119.5° | 120.0° |
C21 | C27 | C17 | 118.6° | 119.8° |
C21 | C27 | H271 | 120.7° | 120.1° |
C19 | C18 | C17 | 120.2° | 120.2° |
C19 | C18 | H181 | 119.9° | 119.9° |
C18 | C19 | H191 | 120.3° | 119.9° |
C27 | C17 | C18 | 120.9° | 120.0° |
C27 | C17 | N16 | 122.5° | 120.0° |
C17 | C27 | H271 | 120.7° | 120.1° |
C18 | C17 | N16 | 116.5° | 120.0° |
C17 | C18 | H181 | 119.9° | 119.9° |
C17 | N16 | C14 | 124.0° | 120.1° |
C17 | N16 | H161 | 118.0° | 120.0° |
O15 | C14 | N16 | 125.4° | 120.0° |
O15 | C14 | C12 | 118.8° | 120.0° |
N16 | C14 | C12 | 115.8° | 120.1° |
C14 | N16 | H161 | 118.0° | 120.0° |
C14 | C12 | N11 | 114.0° | 120.0° |
C14 | C12 | O13 | 120.4° | 120.0° |
O03 | C02 | O01 | 119.6° | 120.0° |
O03 | C02 | C04 | 122.0° | 120.0° |
N11 | C12 | O13 | 125.6° | 120.0° |
C12 | N11 | C10 | 123.3° | 120.0° |
C12 | N11 | H111 | 118.4° | 120.0° |
N11 | C10 | C04 | 115.2° | 120.2° |
N11 | C10 | C09 | 123.0° | 120.1° |
C10 | N11 | H111 | 118.3° | 119.9° |
O01 | C02 | C04 | 118.4° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C02 | C04 | C10 | 121.5° | 120.2° |
C02 | C04 | C05 | 119.3° | 120.2° |
C04 | C10 | C09 | 121.8° | 119.7° |
C10 | C04 | C05 | 119.3° | 119.6° |
C10 | C09 | C08 | 118.3° | 120.1° |
C10 | C09 | H091 | 120.8° | 119.9° |
C04 | C05 | C06 | 119.8° | 119.9° |
C04 | C05 | H051 | 120.1° | 120.1° |
C09 | C08 | C06 | 119.3° | 120.4° |
C09 | C08 | H081 | 120.3° | 119.8° |
C08 | C09 | H091 | 120.8° | 120.0° |
C05 | C06 | C08 | 121.6° | 120.3° |
C05 | C06 | CL1 | 116.6° | 119.9° |
C06 | C05 | H051 | 120.1° | 120.0° |
C08 | C06 | CL1 | 121.8° | 119.8° |
C06 | C08 | H081 | 120.4° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C26 | C22 | H261 | 180.0° | 179.6° |
C26 | O25 | C24 | C23 | 0.1° | 0.3° |
O25 | C26 | C22 | C23 | 1.9° | 0.4° |
O25 | C26 | C22 | C21 | 177.7° | 179.8° |
C26 | O25 | C24 | H241 | 179.9° | 179.8° |
C24 | O25 | C26 | C22 | 1.1° | 0.5° |
O25 | C24 | C23 | H241 | 180.0° | 179.9° |
O25 | C24 | C23 | C22 | 1.3° | 0.1° |
O25 | C24 | C23 | H231 | 178.7° | 180.0° |
C24 | O25 | C26 | H261 | 178.9° | 179.9° |
C26 | C22 | C23 | C24 | 1.9° | 0.2° |
C26 | C22 | C23 | C21 | 175.8° | 179.7° |
C26 | C22 | C21 | C20 | 5.9° | 179.7° |
C26 | C22 | C21 | C27 | 175.1° | 0.1° |
C26 | C22 | C23 | H231 | 178.0° | 179.7° |
C24 | C23 | C22 | H231 | 180.0° | 180.0° |
C24 | C23 | C22 | C21 | 177.8° | 180.0° |
C23 | C22 | C21 | C20 | 169.1° | 0.0° |
C23 | C22 | C21 | C27 | 9.9° | 179.8° |
C22 | C23 | C24 | H241 | 178.7° | 180.0° |
C23 | C22 | C26 | H261 | 178.1° | 180.0° |
C22 | C21 | C20 | C27 | 179.0° | 179.8° |
C22 | C21 | C20 | C19 | 178.1° | 180.0° |
C22 | C21 | C27 | C17 | 179.4° | 179.7° |
C22 | C21 | C20 | H201 | 1.9° | 0.3° |
C21 | C22 | C23 | H231 | 2.2° | 0.0° |
C21 | C22 | C26 | H261 | 2.3° | 0.2° |
C22 | C21 | C27 | H271 | 0.5° | 0.2° |
C21 | C20 | C19 | H201 | 180.0° | 179.7° |
C21 | C20 | C19 | C18 | 1.1° | 0.0° |
C20 | C21 | C27 | C17 | 0.4° | 0.5° |
C21 | C20 | C19 | H191 | 178.9° | 179.9° |
C20 | C21 | C27 | H271 | 179.6° | 180.0° |
C19 | C20 | C21 | C27 | 0.9° | 0.2° |
C20 | C19 | C18 | H191 | 180.0° | 179.9° |
C20 | C19 | C18 | C17 | 0.1° | 0.0° |
C20 | C19 | C18 | H181 | 179.9° | 180.0° |
C21 | C27 | C17 | H271 | 180.0° | 179.5° |
C21 | C27 | C17 | C18 | 1.6° | 0.5° |
C21 | C27 | C17 | N16 | 178.4° | 179.8° |
C27 | C21 | C20 | H201 | 179.1° | 180.0° |
C19 | C18 | C17 | C27 | 1.4° | 0.2° |
C19 | C18 | C17 | H181 | 180.0° | 180.0° |
C19 | C18 | C17 | N16 | 178.4° | 180.0° |
C18 | C19 | C20 | H201 | 178.9° | 179.7° |
C27 | C17 | C18 | N16 | 177.0° | 179.7° |
C27 | C17 | N16 | C14 | 16.1° | 36.6° |
C27 | C17 | C18 | H181 | 178.5° | 179.8° |
C27 | C17 | N16 | H161 | 163.9° | 143.3° |
C18 | C17 | N16 | C14 | 167.0° | 143.6° |
C17 | C18 | C19 | H191 | 179.9° | 179.9° |
C18 | C17 | C27 | H271 | 178.4° | 180.0° |
C18 | C17 | N16 | H161 | 13.0° | 36.4° |
C17 | N16 | C14 | O15 | 1.5° | 4.7° |
C17 | N16 | C14 | H161 | 180.0° | 180.0° |
C17 | N16 | C14 | C12 | 179.4° | 175.3° |
N16 | C17 | C18 | H181 | 1.6° | 0.0° |
N16 | C17 | C27 | H271 | 1.6° | 0.2° |
O15 | C14 | N16 | C12 | 179.2° | 180.0° |
O15 | C14 | C12 | N11 | 0.4° | 0.0° |
O15 | C14 | C12 | O13 | 179.9° | 180.0° |
O15 | C14 | N16 | H161 | 178.5° | 175.2° |
N16 | C14 | C12 | N11 | 178.8° | 180.0° |
N16 | C14 | C12 | O13 | 0.9° | 0.0° |
C14 | C12 | N11 | O13 | 179.7° | 180.0° |
C14 | C12 | N11 | C10 | 178.6° | 175.5° |
C14 | C12 | N11 | H111 | 1.4° | 4.5° |
C12 | C14 | N16 | H161 | 0.6° | 4.7° |
O03 | C02 | O01 | C04 | 179.3° | 180.0° |
O03 | C02 | C04 | C10 | 6.8° | 5.6° |
O03 | C02 | C04 | C05 | 174.3° | 174.4° |
O03 | C02 | O01 | H1 | 0.0° | 0.1° |
C12 | N11 | C10 | H111 | 180.0° | 180.0° |
C12 | N11 | C10 | C04 | 169.2° | 147.7° |
C12 | N11 | C10 | C09 | 8.9° | 32.0° |
O13 | C12 | N11 | C10 | 1.8° | 4.5° |
O13 | C12 | N11 | H111 | 178.2° | 175.5° |
N11 | C10 | C04 | C02 | 1.6° | 0.3° |
N11 | C10 | C04 | C09 | 178.2° | 179.7° |
N11 | C10 | C04 | C05 | 179.4° | 179.7° |
N11 | C10 | C09 | C08 | 178.7° | 179.7° |
N11 | C10 | C09 | H091 | 1.3° | 0.2° |
O01 | C02 | C04 | C10 | 173.9° | 174.4° |
O01 | C02 | C04 | C05 | 5.0° | 5.6° |
C02 | C04 | C10 | C05 | 178.9° | 180.0° |
C02 | C04 | C10 | C09 | 179.8° | 180.0° |
C02 | C04 | C05 | C06 | 179.9° | 180.0° |
C02 | C04 | C05 | H051 | 0.2° | 0.0° |
C04 | C02 | O01 | H1 | 179.3° | 180.0° |
C04 | C10 | C09 | C08 | 0.7° | 0.0° |
C10 | C04 | C05 | C06 | 0.9° | 0.0° |
C10 | C04 | C05 | H051 | 179.1° | 180.0° |
C04 | C10 | C09 | H091 | 179.3° | 180.0° |
C04 | C10 | N11 | H111 | 10.8° | 32.2° |
C09 | C10 | C04 | C05 | 1.2° | 0.0° |
C10 | C09 | C08 | H091 | 180.0° | 179.9° |
C10 | C09 | C08 | C06 | 0.2° | 0.1° |
C10 | C09 | C08 | H081 | 179.8° | 180.0° |
C09 | C10 | N11 | H111 | 171.1° | 148.1° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C04 | C05 | C06 | C08 | 0.0° | 0.0° |
C04 | C05 | C06 | CL1 | 179.1° | 180.0° |
C09 | C08 | C06 | C05 | 0.5° | 0.1° |
C09 | C08 | C06 | H081 | 180.0° | 179.9° |
C09 | C08 | C06 | CL1 | 179.7° | 180.0° |
C05 | C06 | C08 | CL1 | 179.1° | 179.9° |
C05 | C06 | C08 | H081 | 179.5° | 180.0° |
C08 | C06 | C05 | H051 | 180.0° | 180.0° |
C06 | C08 | C09 | H091 | 179.8° | 180.0° |
CL1 | C06 | C05 | H051 | 0.8° | 0.0° |
CL1 | C06 | C08 | H081 | 0.3° | 0.1° |
H081 | C08 | C09 | H091 | 0.2° | 0.1° |
H181 | C18 | C19 | H191 | 0.1° | 0.1° |
H191 | C19 | C20 | H201 | 1.1° | 0.2° |
H231 | C23 | C24 | H241 | 1.3° | 0.1° |