9BE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S01 | C02 | doub | 1.60Å | 1.67Å | |
C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | N03 | sing | 1.35Å | 1.42Å | |
C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C05 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
N03 | C04 | sing | 1.46Å | 1.45Å | |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
C08 | H7 | sing | 1.08Å | 1.08Å | |
C09 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
N03 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S01 | C02 | N03 | 120.2° | 120.0° |
S01 | C02 | H2 | 119.9° | 120.0° |
C06 | C07 | C08 | 120.0° | 120.0° |
C07 | C06 | C05 | 120.1° | 120.0° |
C07 | C06 | H5 | 119.9° | 120.0° |
C06 | C07 | H6 | 120.0° | 120.0° |
C07 | C08 | C09 | 119.8° | 120.0° |
C08 | C07 | H6 | 120.0° | 120.0° |
C07 | C08 | H7 | 120.1° | 120.0° |
C02 | N03 | C04 | 120.6° | 120.0° |
N03 | C02 | H2 | 119.9° | 120.0° |
C02 | N03 | H1 | 119.7° | 120.0° |
C06 | C05 | C04 | 120.2° | 120.0° |
C06 | C05 | C10 | 119.8° | 120.0° |
C05 | C06 | H5 | 119.9° | 120.0° |
C08 | C09 | C10 | 120.4° | 120.0° |
C09 | C08 | H7 | 120.1° | 120.0° |
C08 | C09 | H8 | 119.8° | 120.0° |
C04 | C05 | C10 | 120.0° | 120.0° |
C05 | C04 | N03 | 109.6° | 109.5° |
C05 | C04 | H3 | 109.4° | 109.5° |
C05 | C04 | H4 | 109.4° | 109.5° |
C05 | C10 | C09 | 119.9° | 120.0° |
C05 | C10 | H9 | 120.0° | 120.0° |
N03 | C04 | H3 | 109.5° | 109.5° |
N03 | C04 | H4 | 109.4° | 109.5° |
C04 | N03 | H1 | 119.7° | 120.0° |
C10 | C09 | H8 | 119.8° | 120.0° |
C09 | C10 | H9 | 120.1° | 120.0° |
H3 | C04 | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S01 | C02 | N03 | H2 | 180.0° | 179.7° |
S01 | C02 | N03 | C04 | 1.1° | 0.0° |
S01 | C02 | N03 | H1 | 178.9° | 180.0° |
C06 | C07 | C08 | H6 | 180.0° | 180.0° |
C07 | C06 | C05 | H5 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.5° | 0.0° |
C07 | C06 | C05 | C04 | 179.4° | 180.0° |
C07 | C06 | C05 | C10 | 0.2° | 0.3° |
C06 | C07 | C08 | H7 | 179.5° | 180.0° |
C08 | C07 | C06 | C05 | 0.5° | 0.0° |
C07 | C08 | C09 | H7 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 0.3° | 0.2° |
C08 | C07 | C06 | H5 | 179.5° | 180.0° |
C07 | C08 | C09 | H8 | 179.7° | 180.0° |
C02 | N03 | C04 | C05 | 113.5° | 180.0° |
C02 | N03 | C04 | H1 | 180.0° | 180.0° |
C02 | N03 | C04 | H3 | 126.5° | 60.0° |
C02 | N03 | C04 | H4 | 6.5° | 60.0° |
C06 | C05 | C04 | C10 | 179.2° | 179.7° |
C06 | C05 | C04 | N03 | 23.1° | 89.7° |
C06 | C05 | C10 | C09 | 0.0° | 0.6° |
C06 | C05 | C04 | H3 | 143.2° | 150.3° |
C06 | C05 | C04 | H4 | 96.9° | 30.3° |
C05 | C06 | C07 | H6 | 179.5° | 180.0° |
C06 | C05 | C10 | H9 | 180.0° | 179.7° |
C08 | C09 | C10 | C05 | 0.0° | 0.5° |
C08 | C09 | C10 | H8 | 180.0° | 179.7° |
C09 | C08 | C07 | H6 | 179.5° | 180.0° |
C08 | C09 | C10 | H9 | 179.9° | 179.8° |
C05 | C04 | N03 | H3 | 120.1° | 120.0° |
C05 | C04 | N03 | H4 | 120.0° | 120.0° |
C04 | C05 | C10 | C09 | 179.2° | 179.7° |
C05 | C04 | H3 | H4 | 119.9° | 120.0° |
C04 | C05 | C06 | H5 | 0.5° | 0.0° |
C04 | C05 | C10 | H9 | 0.8° | 0.0° |
C05 | C04 | N03 | H1 | 66.5° | 0.0° |
C10 | C05 | C04 | N03 | 157.6° | 90.0° |
C05 | C10 | C09 | H9 | 180.0° | 179.7° |
C10 | C05 | C04 | H3 | 37.6° | 30.0° |
C10 | C05 | C04 | H4 | 82.4° | 150.0° |
C10 | C05 | C06 | H5 | 179.8° | 179.7° |
C05 | C10 | C09 | H8 | 180.0° | 179.7° |
C04 | N03 | C02 | H2 | 178.9° | 179.7° |
N03 | C04 | H3 | H4 | 119.9° | 120.0° |
C10 | C09 | C08 | H7 | 179.7° | 179.8° |
H2 | C02 | N03 | H1 | 1.1° | 0.3° |
H3 | C04 | N03 | H1 | 53.5° | 120.0° |
H4 | C04 | N03 | H1 | 173.5° | 120.0° |
H5 | C06 | C07 | H6 | 0.5° | 0.0° |
H6 | C07 | C08 | H7 | 0.5° | 0.0° |
H7 | C08 | C09 | H8 | 0.3° | 0.0° |
H8 | C09 | C10 | H9 | 0.1° | 0.0° |