T1M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C03 | C02 | sing | 1.53Å | 1.54Å | |
O04 | C03 | sing | 1.43Å | 1.40Å | |
C05 | C03 | sing | 1.53Å | 1.44Å | |
C06 | C05 | sing | 1.53Å | 1.44Å | |
C07 | C06 | sing | 1.53Å | 1.52Å | |
N08 | C07 | sing | 1.47Å | 1.45Å | |
C09 | N08 | sing | 1.47Å | 1.24Å | |
C10 | C09 | sing | 1.51Å | 1.53Å | |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | N08 | sing | 1.47Å | 1.46Å | |
C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
O04 | H041 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 106.2° | 109.4° |
C01 | C02 | N08 | 110.9° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.4° |
C02 | C01 | H013 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.5° | 109.5° |
C01 | C02 | H021 | 107.9° | 109.5° |
C02 | C03 | O04 | 107.9° | 109.5° |
C02 | C03 | C05 | 115.0° | 109.3° |
C03 | C02 | N08 | 115.1° | 109.5° |
C03 | C02 | H021 | 107.7° | 109.5° |
C02 | C03 | H031 | 107.2° | 109.5° |
O04 | C03 | C05 | 109.3° | 109.6° |
O04 | C03 | H031 | 108.9° | 109.4° |
C03 | O04 | H041 | 109.5° | 114.0° |
C03 | C05 | C06 | 116.0° | 109.2° |
C05 | C03 | H031 | 108.4° | 109.6° |
C03 | C05 | H051 | 107.8° | 109.6° |
C03 | C05 | H052 | 107.8° | 109.5° |
C05 | C06 | C07 | 114.7° | 109.3° |
C06 | C05 | H051 | 107.8° | 109.5° |
C06 | C05 | H052 | 107.8° | 109.5° |
C05 | C06 | H061 | 108.1° | 109.5° |
C05 | C06 | H062 | 108.2° | 109.5° |
C06 | C07 | N08 | 116.5° | 109.6° |
C07 | C06 | H061 | 108.1° | 109.5° |
C07 | C06 | H062 | 108.1° | 109.5° |
C06 | C07 | H071 | 107.7° | 109.5° |
C06 | C07 | H072 | 107.7° | 109.4° |
C07 | N08 | C09 | 109.0° | 111.0° |
C07 | N08 | C02 | 113.9° | 111.2° |
N08 | C07 | H071 | 107.7° | 109.5° |
N08 | C07 | H072 | 107.7° | 109.4° |
N08 | C09 | C10 | 116.6° | 109.5° |
C09 | N08 | C02 | 115.4° | 111.0° |
N08 | C09 | H091 | 107.7° | 109.5° |
N08 | C09 | H092 | 107.7° | 109.5° |
C09 | C10 | C11 | 118.8° | 120.0° |
C09 | C10 | C15 | 121.2° | 120.0° |
C10 | C09 | H091 | 107.7° | 109.4° |
C10 | C09 | H092 | 107.7° | 109.5° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | C15 | 120.0° | 120.0° |
C10 | C11 | H111 | 120.0° | 120.0° |
C11 | C12 | C13 | 119.9° | 120.0° |
C12 | C11 | H111 | 120.0° | 120.0° |
C11 | C12 | H121 | 120.0° | 120.0° |
C12 | C13 | C14 | 120.3° | 120.0° |
C12 | C13 | H131 | 119.9° | 120.0° |
C13 | C12 | H121 | 120.0° | 120.0° |
C13 | C14 | C15 | 119.9° | 120.0° |
C14 | C13 | H131 | 119.9° | 120.0° |
C13 | C14 | H141 | 120.1° | 120.0° |
C14 | C15 | C10 | 119.9° | 120.0° |
C14 | C15 | H151 | 120.1° | 120.0° |
C15 | C14 | H141 | 120.0° | 120.0° |
N08 | C02 | H021 | 108.8° | 109.5° |
C10 | C15 | H151 | 120.0° | 120.0° |
H011 | C01 | H013 | 109.4° | 109.5° |
H011 | C01 | H012 | 109.4° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.5° |
H061 | C06 | H062 | 109.5° | 109.5° |
H071 | C07 | H072 | 109.5° | 109.4° |
H091 | C09 | H092 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | N08 | 123.2° | 120.0° |
C01 | C02 | C03 | H021 | 115.3° | 120.0° |
C01 | C02 | C03 | O04 | 143.7° | 179.2° |
C01 | C02 | C03 | C05 | 94.0° | 60.8° |
C01 | C02 | N08 | C07 | 72.1° | 58.3° |
C01 | C02 | N08 | C09 | 55.1° | 65.9° |
C01 | C02 | N08 | H021 | 118.5° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H013 | H012 | 120.0° | 120.0° |
C01 | C02 | C03 | H031 | 26.5° | 59.2° |
C02 | C03 | O04 | C05 | 125.7° | 119.8° |
C02 | C03 | O04 | H031 | 116.0° | 120.0° |
C02 | C03 | C05 | H031 | 119.9° | 119.9° |
C02 | C03 | C05 | C06 | 19.5° | 57.7° |
C03 | C02 | N08 | C07 | 48.5° | 61.7° |
C03 | C02 | N08 | C09 | 175.7° | 174.2° |
C03 | C02 | N08 | H021 | 120.9° | 120.0° |
C03 | C02 | C01 | H011 | 180.0° | 180.0° |
C03 | C02 | C01 | H013 | 60.0° | 60.0° |
C03 | C02 | C01 | H012 | 60.0° | 60.0° |
C02 | C03 | C05 | H051 | 140.4° | 62.3° |
C02 | C03 | C05 | H052 | 101.5° | 177.6° |
C02 | C03 | O04 | H041 | 180.0° | 180.0° |
O04 | C03 | C05 | H031 | 118.6° | 120.1° |
O04 | C03 | C05 | C06 | 140.9° | 62.3° |
O04 | C03 | C02 | N08 | 93.1° | 60.9° |
O04 | C03 | C02 | H021 | 28.4° | 59.2° |
O04 | C03 | C05 | H051 | 98.1° | 177.8° |
O04 | C03 | C05 | H052 | 20.0° | 57.6° |
C03 | C05 | C06 | H051 | 120.9° | 120.0° |
C03 | C05 | C06 | H052 | 121.0° | 119.9° |
C03 | C05 | C06 | C07 | 48.2° | 57.7° |
C05 | C03 | C02 | N08 | 29.1° | 59.2° |
C05 | C03 | C02 | H021 | 150.6° | 179.2° |
C03 | C05 | H051 | H052 | 117.0° | 120.1° |
C03 | C05 | C06 | H061 | 72.6° | 177.6° |
C03 | C05 | C06 | H062 | 169.0° | 62.3° |
C05 | C03 | O04 | H041 | 54.4° | 60.2° |
C05 | C06 | C07 | H061 | 120.7° | 120.0° |
C05 | C06 | C07 | H062 | 120.8° | 119.9° |
C05 | C06 | C07 | N08 | 28.0° | 59.2° |
C06 | C05 | C03 | H031 | 100.4° | 177.6° |
C06 | C05 | H051 | H052 | 117.1° | 120.1° |
C05 | C06 | H061 | H062 | 117.6° | 120.1° |
C05 | C06 | C07 | H071 | 149.0° | 60.9° |
C05 | C06 | C07 | H072 | 93.0° | 179.2° |
C06 | C07 | N08 | H071 | 121.0° | 120.0° |
C06 | C07 | N08 | H072 | 121.0° | 120.0° |
C06 | C07 | N08 | C09 | 150.2° | 174.2° |
C06 | C07 | N08 | C02 | 19.8° | 61.7° |
C07 | C06 | C05 | H051 | 169.1° | 62.3° |
C07 | C06 | C05 | H052 | 72.8° | 177.6° |
C07 | C06 | H061 | H062 | 117.6° | 120.1° |
C06 | C07 | H071 | H072 | 116.8° | 119.9° |
C07 | N08 | C09 | C02 | 129.6° | 124.2° |
C07 | N08 | C09 | C10 | 147.0° | 65.8° |
C07 | N08 | C02 | H021 | 169.4° | 178.3° |
N08 | C07 | C06 | H061 | 92.7° | 179.1° |
N08 | C07 | C06 | H062 | 148.8° | 60.8° |
N08 | C07 | H071 | H072 | 116.8° | 119.9° |
C07 | N08 | C09 | H091 | 92.0° | 54.2° |
C07 | N08 | C09 | H092 | 25.9° | 174.2° |
N08 | C09 | C10 | H091 | 121.0° | 120.0° |
N08 | C09 | C10 | H092 | 121.0° | 120.0° |
N08 | C09 | C10 | C11 | 85.3° | 89.7° |
N08 | C09 | C10 | C15 | 97.3° | 90.0° |
C09 | N08 | C02 | H021 | 63.4° | 54.2° |
C09 | N08 | C07 | H071 | 29.2° | 65.8° |
C09 | N08 | C07 | H072 | 88.7° | 54.2° |
N08 | C09 | H091 | H092 | 116.8° | 120.0° |
C09 | C10 | C11 | C15 | 177.5° | 179.7° |
C09 | C10 | C11 | C12 | 178.9° | 180.0° |
C09 | C10 | C15 | C14 | 178.9° | 180.0° |
C10 | C09 | N08 | C02 | 83.4° | 170.0° |
C09 | C10 | C15 | H151 | 1.0° | 0.0° |
C10 | C09 | H091 | H092 | 116.7° | 120.0° |
C09 | C10 | C11 | H111 | 1.1° | 0.0° |
C10 | C11 | C12 | H111 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.7° | 0.1° |
C11 | C10 | C15 | C14 | 1.6° | 0.3° |
C11 | C10 | C15 | H151 | 178.4° | 179.7° |
C11 | C10 | C09 | H091 | 153.7° | 30.3° |
C11 | C10 | C09 | H092 | 35.8° | 150.3° |
C10 | C11 | C12 | H121 | 179.3° | 179.7° |
C11 | C12 | C13 | H121 | 180.0° | 179.8° |
C11 | C12 | C13 | C14 | 0.2° | 0.2° |
C12 | C11 | C10 | C15 | 1.4° | 0.3° |
C11 | C12 | C13 | H131 | 179.9° | 180.0° |
C12 | C13 | C14 | H131 | 180.0° | 179.8° |
C12 | C13 | C14 | C15 | 0.3° | 0.3° |
C13 | C12 | C11 | H111 | 179.3° | 180.0° |
C12 | C13 | C14 | H141 | 179.7° | 179.8° |
C13 | C14 | C15 | H141 | 180.0° | 180.0° |
C13 | C14 | C15 | C10 | 1.0° | 0.0° |
C13 | C14 | C15 | H151 | 179.0° | 180.0° |
C14 | C13 | C12 | H121 | 179.8° | 180.0° |
C14 | C15 | C10 | H151 | 180.0° | 180.0° |
C15 | C14 | C13 | H131 | 179.7° | 179.9° |
N08 | C02 | C01 | H011 | 54.3° | 60.0° |
N08 | C02 | C01 | H013 | 174.3° | 180.0° |
N08 | C02 | C01 | H012 | 65.7° | 60.0° |
N08 | C02 | C03 | H031 | 149.7° | 179.2° |
C02 | N08 | C07 | H071 | 101.2° | 58.3° |
C02 | N08 | C07 | H072 | 140.8° | 178.3° |
C02 | N08 | C09 | H091 | 37.6° | 70.0° |
C02 | N08 | C09 | H092 | 155.5° | 50.0° |
C15 | C10 | C09 | H091 | 23.8° | 150.0° |
C15 | C10 | C09 | H092 | 141.7° | 30.0° |
C15 | C10 | C11 | H111 | 178.6° | 179.7° |
C10 | C15 | C14 | H141 | 179.0° | 180.0° |
H131 | C13 | C12 | H121 | 0.1° | 0.2° |
H131 | C13 | C14 | H141 | 0.3° | 0.1° |
H151 | C15 | C14 | H141 | 1.0° | 0.0° |
H011 | C01 | H013 | H012 | 119.9° | 120.0° |
H011 | C01 | C02 | H021 | 64.8° | 60.0° |
H013 | C01 | C02 | H021 | 55.2° | 60.0° |
H012 | C01 | C02 | H021 | 175.2° | 180.0° |
H021 | C02 | C03 | H031 | 88.8° | 60.8° |
H031 | C03 | C05 | H051 | 20.5° | 57.7° |
H031 | C03 | C05 | H052 | 138.6° | 62.4° |
H031 | C03 | O04 | H041 | 63.9° | 60.0° |
H051 | C05 | C06 | H061 | 48.4° | 57.6° |
H051 | C05 | C06 | H062 | 70.1° | 177.7° |
H052 | C05 | C06 | H061 | 166.5° | 62.5° |
H052 | C05 | C06 | H062 | 48.0° | 57.6° |
H061 | C06 | C07 | H071 | 28.3° | 59.1° |
H061 | C06 | C07 | H072 | 146.3° | 60.8° |
H062 | C06 | C07 | H071 | 90.2° | 179.2° |
H062 | C06 | C07 | H072 | 27.8° | 59.3° |
H111 | C11 | C12 | H121 | 0.7° | 0.2° |