YG9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O02 | C01 | sing | 1.43Å | 1.39Å | |
C03 | O02 | sing | 1.36Å | 1.40Å | |
C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.53Å | 1.54Å | |
C09 | C08 | sing | 1.53Å | 1.53Å | |
C10 | C09 | sing | 1.53Å | 1.57Å | |
N11 | C09 | sing | 1.47Å | 1.43Å | |
C12 | N11 | sing | 1.35Å | 1.47Å | |
O13 | C12 | doub | 1.21Å | 1.19Å | |
N14 | C12 | sing | 1.34Å | 1.48Å | |
C15 | N14 | sing | 1.35Å | 1.45Å | |
O16 | C15 | doub | 1.21Å | 1.19Å | |
C07 | C06 | sing | 1.51Å | 1.52Å | |
C17 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C15 | sing | 1.52Å | 1.53Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 118.6° | 117.0° |
O02 | C01 | H012 | 109.5° | 109.5° |
O02 | C01 | H011 | 109.5° | 109.5° |
O02 | C01 | H013 | 109.4° | 109.5° |
O02 | C03 | C04 | 119.6° | 120.1° |
O02 | C03 | C18 | 122.0° | 120.0° |
C03 | C04 | C05 | 119.9° | 119.9° |
C04 | C03 | C18 | 118.4° | 119.9° |
C03 | C04 | H041 | 120.0° | 120.0° |
C04 | C05 | C06 | 120.7° | 120.0° |
C05 | C04 | H041 | 120.1° | 120.0° |
C04 | C05 | H051 | 119.6° | 120.0° |
C05 | C06 | C07 | 120.8° | 119.9° |
C05 | C06 | C17 | 119.7° | 120.2° |
C06 | C05 | H051 | 119.7° | 120.0° |
C07 | C08 | C09 | 114.6° | 109.5° |
C08 | C07 | C06 | 111.2° | 109.5° |
C08 | C07 | H072 | 109.0° | 109.5° |
C08 | C07 | H071 | 109.0° | 109.5° |
C07 | C08 | H082 | 108.2° | 109.5° |
C07 | C08 | H081 | 108.2° | 109.5° |
C08 | C09 | C10 | 109.9° | 110.5° |
C08 | C09 | N11 | 108.1° | 110.7° |
C08 | C09 | C15 | 113.4° | 110.6° |
C09 | C08 | H082 | 108.2° | 109.5° |
C09 | C08 | H081 | 108.2° | 109.5° |
C10 | C09 | N11 | 105.5° | 110.6° |
C10 | C09 | C15 | 112.2° | 110.6° |
C09 | C10 | H102 | 109.5° | 109.5° |
C09 | C10 | H101 | 109.5° | 109.5° |
C09 | C10 | H103 | 109.4° | 109.5° |
C09 | N11 | C12 | 109.3° | 106.6° |
N11 | C09 | C15 | 107.2° | 103.6° |
C09 | N11 | H111 | 125.4° | 126.7° |
N11 | C12 | O13 | 124.4° | 123.7° |
N11 | C12 | N14 | 108.0° | 112.4° |
C12 | N11 | H111 | 125.4° | 126.7° |
O13 | C12 | N14 | 127.6° | 123.8° |
C12 | N14 | C15 | 108.1° | 111.7° |
C12 | N14 | H141 | 125.9° | 124.1° |
N14 | C15 | O16 | 124.0° | 127.1° |
N14 | C15 | C09 | 107.3° | 105.7° |
C15 | N14 | H141 | 126.0° | 124.2° |
O16 | C15 | C09 | 128.6° | 127.2° |
C07 | C06 | C17 | 119.4° | 119.9° |
C06 | C07 | H072 | 109.0° | 109.5° |
C06 | C07 | H071 | 109.0° | 109.5° |
C06 | C17 | C18 | 119.4° | 120.0° |
C06 | C17 | H171 | 120.3° | 120.0° |
C17 | C18 | C03 | 121.9° | 119.9° |
C18 | C17 | H171 | 120.3° | 119.9° |
C17 | C18 | H181 | 119.0° | 120.0° |
C03 | C18 | H181 | 119.1° | 120.1° |
H102 | C10 | H101 | 109.4° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.4° |
H012 | C01 | H011 | 109.5° | 109.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H072 | C07 | H071 | 109.5° | 109.4° |
H082 | C08 | H081 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | C04 | 135.7° | 0.0° |
C01 | O02 | C03 | C18 | 46.6° | 180.0° |
O02 | C01 | H012 | H011 | 120.0° | 120.0° |
O02 | C01 | H012 | H013 | 120.0° | 120.0° |
O02 | C01 | H011 | H013 | 120.0° | 120.0° |
O02 | C03 | C04 | C18 | 177.8° | 179.9° |
O02 | C03 | C04 | C05 | 179.2° | 179.7° |
O02 | C03 | C18 | C17 | 179.9° | 180.0° |
C03 | O02 | C01 | H012 | 180.0° | 59.9° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
C03 | O02 | C01 | H013 | 60.0° | 180.0° |
O02 | C03 | C04 | H041 | 0.8° | 0.0° |
O02 | C03 | C18 | H181 | 0.1° | 0.0° |
C03 | C04 | C05 | H041 | 180.0° | 179.7° |
C03 | C04 | C05 | C06 | 0.8° | 0.6° |
C04 | C03 | C18 | C17 | 2.2° | 0.1° |
C03 | C04 | C05 | H051 | 179.2° | 179.9° |
C04 | C03 | C18 | H181 | 177.8° | 179.9° |
C04 | C05 | C06 | H051 | 180.0° | 179.5° |
C04 | C05 | C06 | C07 | 177.9° | 179.4° |
C04 | C05 | C06 | C17 | 1.0° | 0.5° |
C05 | C04 | C03 | C18 | 1.4° | 0.3° |
C05 | C06 | C07 | C08 | 52.2° | 90.0° |
C05 | C06 | C07 | C17 | 176.9° | 180.0° |
C05 | C06 | C17 | C18 | 1.7° | 0.3° |
C05 | C06 | C17 | H171 | 178.3° | 180.0° |
C06 | C05 | C04 | H041 | 179.2° | 179.8° |
C05 | C06 | C07 | H072 | 68.0° | 30.0° |
C05 | C06 | C07 | H071 | 172.5° | 150.0° |
C07 | C08 | C09 | H082 | 120.7° | 120.0° |
C07 | C08 | C09 | H081 | 120.8° | 120.0° |
C07 | C08 | C09 | C10 | 170.7° | 59.3° |
C07 | C08 | C09 | N11 | 56.0° | 63.6° |
C08 | C07 | C06 | H072 | 120.2° | 120.0° |
C08 | C07 | C06 | H071 | 120.2° | 120.0° |
C08 | C07 | C06 | C17 | 124.7° | 90.0° |
C07 | C08 | C09 | C15 | 62.8° | 177.9° |
C08 | C07 | H072 | H071 | 119.2° | 120.0° |
C07 | C08 | H082 | H081 | 117.7° | 120.0° |
C08 | C09 | C10 | N11 | 116.4° | 123.0° |
C08 | C09 | C10 | C15 | 127.2° | 122.8° |
C08 | C09 | N11 | C15 | 122.7° | 118.6° |
C08 | C09 | N11 | C12 | 124.4° | 118.6° |
C08 | C09 | C15 | N14 | 121.9° | 118.7° |
C08 | C09 | C15 | O16 | 61.0° | 61.0° |
C09 | C08 | C07 | C06 | 176.8° | 180.0° |
C08 | C09 | C10 | H102 | 180.0° | 60.0° |
C08 | C09 | C10 | H101 | 60.0° | 180.0° |
C08 | C09 | C10 | H103 | 60.0° | 60.0° |
C09 | C08 | C07 | H072 | 63.0° | 60.0° |
C09 | C08 | C07 | H071 | 56.5° | 60.0° |
C09 | C08 | H082 | H081 | 117.6° | 120.0° |
C08 | C09 | N11 | H111 | 55.6° | 61.4° |
C10 | C09 | N11 | C15 | 119.8° | 118.5° |
C10 | C09 | N11 | C12 | 118.1° | 118.5° |
C10 | C09 | C15 | N14 | 112.9° | 118.5° |
C10 | C09 | C15 | O16 | 64.3° | 61.8° |
C09 | C10 | H102 | H101 | 120.0° | 120.0° |
C09 | C10 | H102 | H103 | 120.0° | 120.0° |
C09 | C10 | H101 | H103 | 120.0° | 120.0° |
C10 | C09 | C08 | H082 | 68.6° | 179.3° |
C10 | C09 | C08 | H081 | 49.9° | 60.7° |
C10 | C09 | N11 | H111 | 61.9° | 61.4° |
C09 | N11 | C12 | H111 | 180.0° | 179.9° |
C09 | N11 | C12 | O13 | 178.2° | 180.0° |
C09 | N11 | C12 | N14 | 0.2° | 0.0° |
N11 | C09 | C15 | N14 | 2.6° | 0.0° |
N11 | C09 | C15 | O16 | 179.7° | 179.7° |
N11 | C09 | C10 | H102 | 63.6° | 63.0° |
N11 | C09 | C10 | H101 | 176.4° | 57.0° |
N11 | C09 | C10 | H103 | 56.4° | 177.0° |
N11 | C09 | C08 | H082 | 176.7° | 56.4° |
N11 | C09 | C08 | H081 | 64.8° | 176.3° |
N11 | C12 | O13 | N14 | 178.1° | 180.0° |
N11 | C12 | N14 | C15 | 1.4° | 0.0° |
C12 | N11 | C09 | C15 | 1.7° | 0.0° |
N11 | C12 | N14 | H141 | 178.6° | 180.0° |
O13 | C12 | N14 | C15 | 179.8° | 180.0° |
O13 | C12 | N11 | H111 | 1.8° | 0.1° |
O13 | C12 | N14 | H141 | 0.2° | 0.0° |
C12 | N14 | C15 | H141 | 180.0° | 179.9° |
C12 | N14 | C15 | O16 | 179.8° | 179.7° |
C12 | N14 | C15 | C09 | 2.4° | 0.0° |
N14 | C12 | N11 | H111 | 179.8° | 180.0° |
N14 | C15 | O16 | C09 | 176.7° | 179.6° |
O16 | C15 | N14 | H141 | 0.2° | 0.3° |
C07 | C06 | C17 | C18 | 178.7° | 179.7° |
C07 | C06 | C17 | H171 | 1.3° | 0.0° |
C07 | C06 | C05 | H051 | 2.1° | 0.1° |
C06 | C07 | H072 | H071 | 119.2° | 120.0° |
C06 | C07 | C08 | H082 | 62.5° | 60.0° |
C06 | C07 | C08 | H081 | 56.0° | 60.0° |
C06 | C17 | C18 | H171 | 180.0° | 179.7° |
C06 | C17 | C18 | C03 | 2.3° | 0.0° |
C17 | C06 | C05 | H051 | 179.0° | 179.9° |
C17 | C06 | C07 | H072 | 115.1° | 150.0° |
C17 | C06 | C07 | H071 | 4.5° | 30.0° |
C06 | C17 | C18 | H181 | 177.7° | 180.0° |
C17 | C18 | C03 | H181 | 180.0° | 180.0° |
C03 | C18 | C17 | H171 | 177.7° | 179.8° |
C18 | C03 | C04 | H041 | 178.6° | 180.0° |
C15 | C09 | C10 | H102 | 52.8° | 177.2° |
C15 | C09 | C10 | H101 | 67.2° | 57.1° |
C15 | C09 | C10 | H103 | 172.8° | 62.8° |
C15 | C09 | C08 | H082 | 57.9° | 57.9° |
C15 | C09 | C08 | H081 | 176.4° | 62.1° |
C15 | C09 | N11 | H111 | 178.3° | 179.9° |
C09 | C15 | N14 | H141 | 177.6° | 180.0° |
H102 | C10 | H101 | H103 | 120.0° | 120.0° |
H171 | C17 | C18 | H181 | 2.3° | 0.2° |
H012 | C01 | H011 | H013 | 120.0° | 120.0° |
H041 | C04 | C05 | H051 | 0.8° | 0.2° |
H072 | C07 | C08 | H082 | 57.8° | NaN° |
H072 | C07 | C08 | H081 | 176.3° | 60.0° |
H071 | C07 | C08 | H082 | 177.2° | 60.0° |
H071 | C07 | C08 | H081 | 64.2° | 180.0° |