T0Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | sing | 1.43Å | 1.41Å | |
C03 | C02 | sing | 1.53Å | 1.44Å | |
C04 | C03 | sing | 1.53Å | 1.53Å | |
N05 | C04 | sing | 1.47Å | 1.44Å | |
C07 | C06 | sing | 1.51Å | 1.54Å | |
C08 | C07 | sing | 1.38Å | 1.53Å | Aromatic |
C09 | C08 | doub | 1.33Å | 1.43Å | Aromatic |
S10 | C09 | sing | 1.76Å | 1.62Å | Aromatic |
C11 | S10 | sing | 1.76Å | 1.62Å | Aromatic |
C06 | N05 | sing | 1.47Å | 1.24Å | |
C12 | N05 | sing | 1.47Å | 1.45Å | |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C02 | C13 | sing | 1.53Å | 1.44Å | |
C07 | C11 | doub | 1.33Å | 1.43Å | Aromatic |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 109.3° | 109.5° |
O01 | C02 | C13 | 111.8° | 109.5° |
O01 | C02 | H021 | 108.5° | 109.5° |
C02 | O01 | H011 | 109.5° | 114.0° |
C02 | C03 | C04 | 114.2° | 109.3° |
C03 | C02 | C13 | 111.0° | 109.1° |
C03 | C02 | H021 | 108.1° | 109.6° |
C02 | C03 | H031 | 108.3° | 109.5° |
C02 | C03 | H032 | 108.3° | 109.5° |
C03 | C04 | N05 | 115.3° | 109.5° |
C04 | C03 | H031 | 108.3° | 109.5° |
C04 | C03 | H032 | 108.3° | 109.6° |
C03 | C04 | H041 | 108.0° | 109.5° |
C03 | C04 | H042 | 108.0° | 109.4° |
C04 | N05 | C06 | 114.0° | 111.0° |
C04 | N05 | C12 | 109.4° | 111.2° |
N05 | C04 | H041 | 108.0° | 109.5° |
N05 | C04 | H042 | 108.0° | 109.5° |
C06 | C07 | C08 | 124.8° | 122.5° |
C07 | C06 | N05 | 115.4° | 109.5° |
C06 | C07 | C11 | 126.1° | 122.5° |
C07 | C06 | H061 | 108.0° | 109.5° |
C07 | C06 | H062 | 108.0° | 109.5° |
C07 | C08 | C09 | 110.0° | 114.9° |
C08 | C07 | C11 | 109.1° | 115.0° |
C07 | C08 | H081 | 125.0° | 122.6° |
C08 | C09 | S10 | 109.9° | 109.6° |
C09 | C08 | H081 | 125.0° | 122.5° |
C08 | C09 | H091 | 125.1° | 125.3° |
C09 | S10 | C11 | 100.5° | 91.0° |
S10 | C09 | H091 | 125.0° | 125.2° |
S10 | C11 | C07 | 110.5° | 109.6° |
S10 | C11 | H111 | 124.7° | 125.2° |
C06 | N05 | C12 | 109.6° | 111.0° |
N05 | C06 | H061 | 108.0° | 109.4° |
N05 | C06 | H062 | 108.0° | 109.5° |
N05 | C12 | C13 | 113.5° | 109.5° |
N05 | C12 | H121 | 108.5° | 109.5° |
N05 | C12 | H122 | 108.5° | 109.5° |
C12 | C13 | C02 | 112.9° | 109.3° |
C12 | C13 | H131 | 108.6° | 109.5° |
C12 | C13 | H132 | 108.6° | 109.5° |
C13 | C12 | H121 | 108.4° | 109.4° |
C13 | C12 | H122 | 108.5° | 109.4° |
C02 | C13 | H131 | 108.6° | 109.5° |
C02 | C13 | H132 | 108.6° | 109.5° |
C13 | C02 | H021 | 108.0° | 109.6° |
C07 | C11 | H111 | 124.7° | 125.2° |
H131 | C13 | H132 | 109.5° | 109.5° |
H031 | C03 | H032 | 109.4° | 109.5° |
H041 | C04 | H042 | 109.5° | 109.5° |
H061 | C06 | H062 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C13 | 123.8° | 119.9° |
O01 | C02 | C03 | H021 | 117.9° | 120.1° |
O01 | C02 | C03 | C04 | 75.7° | 62.2° |
O01 | C02 | C13 | C12 | 70.7° | 62.2° |
O01 | C02 | C13 | H021 | 119.3° | 120.1° |
O01 | C02 | C13 | H131 | 49.8° | 177.8° |
O01 | C02 | C13 | H132 | 168.8° | 57.7° |
O01 | C02 | C03 | H031 | 45.0° | 57.7° |
O01 | C02 | C03 | H032 | 163.6° | 177.7° |
C02 | C03 | C04 | H031 | 120.7° | 119.9° |
C02 | C03 | C04 | H032 | 120.7° | 120.0° |
C02 | C03 | C04 | N05 | 48.5° | 59.2° |
C03 | C02 | C13 | C12 | 51.6° | 57.7° |
C03 | C02 | C13 | H021 | 118.3° | 120.0° |
C03 | C02 | C13 | H131 | 172.2° | 62.3° |
C03 | C02 | C13 | H132 | 68.9° | 177.6° |
C02 | C03 | H031 | H032 | 117.9° | 120.1° |
C02 | C03 | C04 | H041 | 72.3° | 60.8° |
C02 | C03 | C04 | H042 | 169.4° | 179.2° |
C03 | C02 | O01 | H011 | 180.0° | 60.3° |
C03 | C04 | N05 | H041 | 120.8° | 120.0° |
C03 | C04 | N05 | H042 | 120.9° | 119.9° |
C03 | C04 | N05 | C06 | 172.0° | 174.1° |
C03 | C04 | N05 | C12 | 48.8° | 61.8° |
C04 | C03 | C02 | C13 | 48.1° | 57.7° |
C04 | C03 | C02 | H021 | 166.4° | 177.7° |
C04 | C03 | H031 | H032 | 117.8° | 120.2° |
C03 | C04 | H041 | H042 | 117.3° | 119.9° |
C04 | N05 | C06 | C07 | 45.0° | 65.8° |
C04 | N05 | C06 | C12 | 123.1° | 124.2° |
C04 | N05 | C12 | C13 | 52.1° | 61.8° |
N05 | C04 | C03 | H031 | 169.3° | 179.1° |
N05 | C04 | C03 | H032 | 72.2° | 60.8° |
N05 | C04 | H041 | H042 | 117.3° | 120.0° |
C04 | N05 | C06 | H061 | 75.9° | 54.2° |
C04 | N05 | C06 | H062 | 165.9° | 174.2° |
C04 | N05 | C12 | H121 | 68.5° | 178.3° |
C04 | N05 | C12 | H122 | 172.7° | 58.3° |
C06 | C07 | C08 | C11 | 180.0° | 179.7° |
C06 | C07 | C08 | C09 | 179.6° | 180.0° |
C06 | C07 | C11 | S10 | 179.8° | 179.9° |
C07 | C06 | N05 | H061 | 120.9° | 120.0° |
C07 | C06 | N05 | H062 | 120.9° | 120.0° |
C07 | C06 | N05 | C12 | 168.0° | 170.0° |
C07 | C06 | H061 | H062 | 117.3° | 120.0° |
C06 | C07 | C08 | H081 | 0.4° | 0.0° |
C06 | C07 | C11 | H111 | 0.2° | 0.0° |
C07 | C08 | C09 | H081 | 180.0° | 180.0° |
C07 | C08 | C09 | S10 | 0.4° | 0.0° |
C08 | C07 | C11 | S10 | 0.2° | 0.4° |
C08 | C07 | C06 | N05 | 126.8° | 89.7° |
C08 | C07 | C06 | H061 | 6.0° | 30.2° |
C08 | C07 | C06 | H062 | 112.3° | 150.3° |
C07 | C08 | C09 | H091 | 179.7° | 180.0° |
C08 | C07 | C11 | H111 | 179.8° | 179.7° |
C08 | C09 | S10 | H091 | 180.0° | 180.0° |
C08 | C09 | S10 | C11 | 0.2° | 0.1° |
C09 | C08 | C07 | C11 | 0.3° | 0.3° |
C09 | S10 | C11 | C07 | 0.0° | 0.3° |
S10 | C09 | C08 | H081 | 179.6° | 180.0° |
C09 | S10 | C11 | H111 | 180.0° | 179.8° |
S10 | C11 | C07 | H111 | 180.0° | 179.9° |
C11 | S10 | C09 | H091 | 179.8° | 179.8° |
C06 | N05 | C12 | C13 | 177.9° | 174.1° |
N05 | C06 | C07 | C11 | 53.1° | 90.0° |
C06 | N05 | C04 | H041 | 51.2° | 65.9° |
C06 | N05 | C04 | H042 | 67.1° | 54.2° |
N05 | C06 | H061 | H062 | 117.3° | 120.0° |
C06 | N05 | C12 | H121 | 57.3° | 54.1° |
C06 | N05 | C12 | H122 | 61.5° | 65.8° |
N05 | C12 | C13 | H121 | 120.6° | 120.0° |
N05 | C12 | C13 | H122 | 120.6° | 120.1° |
N05 | C12 | C13 | C02 | 55.6° | 59.2° |
N05 | C12 | C13 | H131 | 176.2° | 60.8° |
N05 | C12 | C13 | H132 | 64.9° | 179.2° |
C12 | N05 | C04 | H041 | 72.0° | 58.3° |
C12 | N05 | C04 | H042 | 169.7° | 178.3° |
C12 | N05 | C06 | H061 | 47.2° | 70.0° |
C12 | N05 | C06 | H062 | 71.1° | 50.0° |
N05 | C12 | H121 | H122 | 118.2° | 120.0° |
C12 | C13 | C02 | H131 | 120.5° | 120.0° |
C12 | C13 | C02 | H132 | 120.5° | 120.0° |
C12 | C13 | H131 | H132 | 118.4° | 120.1° |
C12 | C13 | C02 | H021 | 170.0° | 177.6° |
C13 | C12 | H121 | H122 | 118.1° | 119.9° |
C02 | C13 | H131 | H132 | 118.4° | 120.1° |
C13 | C02 | C03 | H031 | 168.8° | 177.6° |
C13 | C02 | C03 | H032 | 72.6° | 62.4° |
C02 | C13 | C12 | H121 | 65.0° | 179.2° |
C02 | C13 | C12 | H122 | 176.3° | 60.9° |
C13 | C02 | O01 | H011 | 56.7° | 180.0° |
C11 | C07 | C06 | H061 | 174.0° | 150.1° |
C11 | C07 | C06 | H062 | 67.8° | 30.0° |
C11 | C07 | C08 | H081 | 179.7° | 179.8° |
H131 | C13 | C02 | H021 | 69.5° | 57.7° |
H131 | C13 | C12 | H121 | 55.6° | 59.3° |
H131 | C13 | C12 | H122 | 63.2° | 179.2° |
H132 | C13 | C02 | H021 | 49.5° | 62.4° |
H132 | C13 | C12 | H121 | 174.5° | 60.8° |
H132 | C13 | C12 | H122 | 55.8° | 59.1° |
H021 | C02 | C03 | H031 | 72.9° | 62.4° |
H021 | C02 | C03 | H032 | 45.7° | 57.6° |
H021 | C02 | O01 | H011 | 62.4° | 59.8° |
H031 | C03 | C04 | H041 | 48.4° | 59.1° |
H031 | C03 | C04 | H042 | 69.9° | 60.9° |
H032 | C03 | C04 | H041 | 167.0° | 179.2° |
H032 | C03 | C04 | H042 | 48.7° | 59.2° |
H081 | C08 | C09 | H091 | 0.3° | 0.0° |