ZRS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.26Å | |
C02 | O03 | sing | 1.35Å | 1.26Å | |
C02 | C04 | sing | 1.48Å | 1.53Å | |
C14 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
C07 | N08 | sing | 1.40Å | 1.43Å | |
N09 | N08 | sing | 1.40Å | 1.32Å | Aromatic |
N09 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
N08 | C12 | sing | 1.35Å | 1.31Å | Aromatic |
C10 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
C12 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | O03 | 121.0° | 120.0° |
O01 | C02 | C04 | 118.9° | 120.0° |
O03 | C02 | C04 | 119.7° | 120.0° |
C02 | O03 | H1 | 109.5° | 117.0° |
C02 | C04 | C14 | 118.9° | 120.1° |
C02 | C04 | C05 | 119.8° | 120.1° |
C04 | C14 | C13 | 119.5° | 119.9° |
C14 | C04 | C05 | 121.3° | 119.8° |
C04 | C14 | H141 | 120.3° | 120.0° |
C14 | C13 | C07 | 118.9° | 120.1° |
C14 | C13 | H131 | 120.5° | 119.9° |
C13 | C14 | H141 | 120.2° | 120.0° |
C04 | C05 | C06 | 119.5° | 119.9° |
C04 | C05 | H051 | 120.2° | 120.0° |
C13 | C07 | C06 | 122.3° | 120.2° |
C13 | C07 | N08 | 114.9° | 119.9° |
C07 | C13 | H131 | 120.5° | 120.0° |
C05 | C06 | C07 | 118.4° | 120.1° |
C06 | C05 | H051 | 120.3° | 120.0° |
C05 | C06 | H061 | 120.8° | 120.0° |
C06 | C07 | N08 | 122.6° | 119.9° |
C07 | C06 | H061 | 120.8° | 120.0° |
C07 | N08 | N09 | 127.8° | 126.9° |
C07 | N08 | C12 | 121.9° | 126.8° |
N08 | N09 | C10 | 106.8° | 106.8° |
N09 | N08 | C12 | 110.1° | 106.3° |
N09 | C10 | N11 | 109.5° | 109.0° |
N09 | C10 | H101 | 125.2° | 125.5° |
N08 | C12 | N11 | 107.5° | 108.0° |
N08 | C12 | H121 | 126.2° | 126.0° |
C10 | N11 | C12 | 106.1° | 109.9° |
N11 | C10 | H101 | 125.2° | 125.6° |
N11 | C12 | H121 | 126.3° | 125.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | O03 | C04 | 172.0° | 179.7° |
O01 | C02 | C04 | C14 | 16.0° | 180.0° |
O01 | C02 | C04 | C05 | 161.7° | 0.3° |
O01 | C02 | O03 | H1 | 0.0° | 0.3° |
O03 | C02 | C04 | C14 | 171.8° | 0.3° |
O03 | C02 | C04 | C05 | 10.5° | 180.0° |
C02 | C04 | C14 | C05 | 177.7° | 179.7° |
C02 | C04 | C14 | C13 | 177.4° | 179.7° |
C02 | C04 | C05 | C06 | 177.0° | 180.0° |
C02 | C04 | C05 | H051 | 3.0° | 0.1° |
C02 | C04 | C14 | H141 | 2.6° | 0.0° |
C04 | C02 | O03 | H1 | 172.0° | 180.0° |
C04 | C14 | C13 | H141 | 180.0° | 179.7° |
C04 | C14 | C13 | C07 | 1.0° | 0.6° |
C14 | C04 | C05 | C06 | 0.7° | 0.3° |
C14 | C04 | C05 | H051 | 179.3° | 179.8° |
C04 | C14 | C13 | H131 | 179.0° | 179.7° |
C13 | C14 | C04 | C05 | 0.3° | 0.6° |
C14 | C13 | C07 | H131 | 180.0° | 179.7° |
C14 | C13 | C07 | C06 | 2.3° | 0.3° |
C14 | C13 | C07 | N08 | 177.5° | 179.7° |
C04 | C05 | C06 | H051 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 1.9° | 0.0° |
C04 | C05 | C06 | H061 | 178.1° | 179.9° |
C05 | C04 | C14 | H141 | 179.7° | 179.7° |
C13 | C07 | C06 | C05 | 2.7° | 0.0° |
C13 | C07 | C06 | N08 | 174.8° | 180.0° |
C13 | C07 | N08 | N09 | 63.2° | 179.6° |
C13 | C07 | N08 | C12 | 110.9° | 0.0° |
C13 | C07 | C06 | H061 | 177.3° | 179.9° |
C07 | C13 | C14 | H141 | 179.0° | 179.7° |
C05 | C06 | C07 | H061 | 180.0° | 180.0° |
C05 | C06 | C07 | N08 | 177.5° | 180.0° |
C06 | C07 | N08 | N09 | 121.7° | 0.4° |
C06 | C07 | N08 | C12 | 64.2° | 180.0° |
C07 | C06 | C05 | H051 | 178.1° | 179.9° |
C06 | C07 | C13 | H131 | 177.7° | 180.0° |
C07 | N08 | N09 | C12 | 174.7° | 179.7° |
C07 | N08 | N09 | C10 | 176.7° | 179.9° |
C07 | N08 | C12 | N11 | 177.0° | 180.0° |
N08 | C07 | C06 | H061 | 2.5° | 0.0° |
C07 | N08 | C12 | H121 | 3.0° | 0.3° |
N08 | C07 | C13 | H131 | 2.5° | 0.0° |
N08 | N09 | C10 | N11 | 1.2° | 0.0° |
N09 | N08 | C12 | N11 | 2.0° | 0.3° |
N08 | N09 | C10 | H101 | 178.8° | 179.7° |
N09 | N08 | C12 | H121 | 178.0° | 179.9° |
C10 | N09 | N08 | C12 | 2.0° | 0.2° |
N09 | C10 | N11 | H101 | 180.0° | 179.7° |
N09 | C10 | N11 | C12 | 0.1° | 0.2° |
N08 | C12 | N11 | C10 | 1.2° | 0.4° |
N08 | C12 | N11 | H121 | 180.0° | 179.7° |
C10 | N11 | C12 | H121 | 178.9° | 179.9° |
C12 | N11 | C10 | H101 | 180.0° | 179.9° |
H051 | C05 | C06 | H061 | 1.9° | 0.0° |
H131 | C13 | C14 | H141 | 1.0° | 0.0° |