QXS
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 | 1.53Å | |
C04 | C03 | sing | 1.53Å | 1.53Å | |
C05 | C04 | sing | 1.53Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.53Å | |
C07 | C06 | sing | 1.53Å | 1.53Å | |
N08 | C07 | sing | 1.46Å | 1.47Å | |
C09 | N08 | sing | 1.38Å | 1.44Å | |
C10 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
C11 | C10 | sing | 1.46Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
N13 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
C14 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
N15 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
C16 | N15 | sing | 1.32Å | 1.31Å | Aromatic |
N17 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
C02 | C07 | sing | 1.53Å | 1.53Å | |
C09 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
C10 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
N08 | H081 | sing | 0.97Å | 1.00Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 108.7° | 109.5° |
O01 | C02 | C07 | 109.5° | 109.5° |
O01 | C02 | H021 | 110.1° | 109.5° |
C02 | O01 | H011 | 109.5° | 114.0° |
C02 | C03 | C04 | 110.3° | 109.5° |
C03 | C02 | C07 | 111.7° | 109.4° |
C03 | C02 | H021 | 108.4° | 109.4° |
C02 | C03 | H031 | 109.3° | 109.5° |
C02 | C03 | H032 | 109.2° | 109.5° |
C03 | C04 | C05 | 110.1° | 109.5° |
C04 | C03 | H031 | 109.2° | 109.5° |
C04 | C03 | H032 | 109.3° | 109.5° |
C03 | C04 | H042 | 109.3° | 109.5° |
C03 | C04 | H041 | 109.3° | 109.5° |
C04 | C05 | C06 | 110.6° | 109.4° |
C05 | C04 | H042 | 109.3° | 109.5° |
C05 | C04 | H041 | 109.3° | 109.4° |
C04 | C05 | H052 | 109.2° | 109.5° |
C04 | C05 | H051 | 109.2° | 109.5° |
C05 | C06 | C07 | 111.2° | 109.5° |
C06 | C05 | H052 | 109.2° | 109.4° |
C06 | C05 | H051 | 109.2° | 109.5° |
C05 | C06 | H062 | 109.1° | 109.5° |
C05 | C06 | H061 | 109.0° | 109.4° |
C06 | C07 | N08 | 109.3° | 109.5° |
C06 | C07 | C02 | 109.6° | 109.5° |
C07 | C06 | H062 | 109.0° | 109.5° |
C07 | C06 | H061 | 109.1° | 109.4° |
C06 | C07 | H071 | 108.6° | 109.5° |
C07 | N08 | C09 | 119.3° | 120.0° |
N08 | C07 | C02 | 111.3° | 109.5° |
N08 | C07 | H071 | 109.4° | 109.5° |
C07 | N08 | H081 | 107.0° | 120.0° |
N08 | C09 | C10 | 119.4° | 120.8° |
N08 | C09 | N17 | 120.2° | 120.9° |
C09 | N08 | H081 | 106.9° | 120.0° |
C09 | C10 | C11 | 135.9° | 135.1° |
C10 | C09 | N17 | 120.5° | 118.3° |
C09 | C10 | C14 | 117.7° | 118.7° |
C10 | C11 | C12 | 107.8° | 106.8° |
C11 | C10 | C14 | 106.4° | 106.2° |
C10 | C11 | H111 | 126.1° | 126.6° |
C11 | C12 | N13 | 107.8° | 109.8° |
C11 | C12 | H121 | 126.1° | 125.1° |
C12 | C11 | H111 | 126.1° | 126.6° |
C12 | N13 | C14 | 109.0° | 110.0° |
N13 | C12 | H121 | 126.1° | 125.2° |
C12 | N13 | H131 | 125.5° | 124.9° |
N13 | C14 | N15 | 132.9° | 134.3° |
N13 | C14 | C10 | 109.0° | 107.2° |
C14 | N13 | H131 | 125.5° | 125.0° |
C14 | N15 | C16 | 123.1° | 120.7° |
N15 | C14 | C10 | 118.1° | 118.6° |
N15 | C16 | N17 | 120.8° | 122.7° |
N15 | C16 | H161 | 119.6° | 118.7° |
C16 | N17 | C09 | 119.9° | 121.0° |
N17 | C16 | H161 | 119.6° | 118.6° |
C07 | C02 | H021 | 108.4° | 109.5° |
C02 | C07 | H071 | 108.6° | 109.4° |
H031 | C03 | H032 | 109.5° | 109.4° |
H042 | C04 | H041 | 109.5° | 109.4° |
H052 | C05 | H051 | 109.5° | 109.5° |
H062 | C06 | H061 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C07 | 120.9° | 120.0° |
O01 | C02 | C03 | H021 | 119.7° | 120.0° |
O01 | C02 | C03 | C04 | 148.8° | 180.0° |
O01 | C02 | C07 | C06 | 173.2° | 180.0° |
O01 | C02 | C07 | N08 | 65.8° | 60.0° |
O01 | C02 | C07 | H021 | 120.2° | 120.0° |
O01 | C02 | C03 | H031 | 91.1° | 60.0° |
O01 | C02 | C03 | H032 | 28.7° | 60.0° |
O01 | C02 | C07 | H071 | 54.7° | 60.0° |
C02 | C03 | C04 | H031 | 120.1° | 120.0° |
C02 | C03 | C04 | H032 | 120.1° | 120.0° |
C02 | C03 | C04 | C05 | 35.9° | 60.0° |
C03 | C02 | C07 | C06 | 66.4° | 60.0° |
C03 | C02 | C07 | N08 | 54.7° | 60.0° |
C03 | C02 | C07 | H021 | 119.4° | 120.0° |
C02 | C03 | H031 | H032 | 119.6° | 120.0° |
C02 | C03 | C04 | H042 | 156.0° | 60.0° |
C02 | C03 | C04 | H041 | 84.2° | 180.0° |
C03 | C02 | C07 | H071 | 175.1° | 180.0° |
C03 | C02 | O01 | H011 | 180.0° | 60.0° |
C03 | C04 | C05 | H042 | 120.1° | 120.0° |
C03 | C04 | C05 | H041 | 120.1° | 120.0° |
C03 | C04 | C05 | C06 | 67.4° | 60.0° |
C04 | C03 | C02 | C07 | 27.9° | 60.0° |
C04 | C03 | C02 | H021 | 91.5° | 60.0° |
C04 | C03 | H031 | H032 | 119.6° | 120.0° |
C03 | C04 | H042 | H041 | 119.7° | 120.0° |
C03 | C04 | C05 | H052 | 52.7° | 179.9° |
C03 | C04 | C05 | H051 | 172.4° | 60.0° |
C04 | C05 | C06 | H052 | 120.2° | 120.0° |
C04 | C05 | C06 | H051 | 120.2° | 120.0° |
C04 | C05 | C06 | C07 | 28.5° | 60.0° |
C05 | C04 | C03 | H031 | 84.3° | 180.0° |
C05 | C04 | C03 | H032 | 156.0° | 60.0° |
C05 | C04 | H042 | H041 | 119.7° | 119.9° |
C04 | C05 | H052 | H051 | 119.5° | 120.1° |
C04 | C05 | C06 | H062 | 148.8° | 60.0° |
C04 | C05 | C06 | H061 | 91.7° | 180.0° |
C05 | C06 | C07 | H062 | 120.3° | 120.1° |
C05 | C06 | C07 | H061 | 120.3° | 119.9° |
C05 | C06 | C07 | N08 | 87.7° | 59.9° |
C05 | C06 | C07 | C02 | 34.5° | 60.1° |
C06 | C05 | C04 | H042 | 172.5° | 60.0° |
C06 | C05 | C04 | H041 | 52.6° | 180.0° |
C06 | C05 | H052 | H051 | 119.5° | 120.0° |
C05 | C06 | H062 | H061 | 119.2° | 120.0° |
C05 | C06 | C07 | H071 | 153.0° | 180.0° |
C06 | C07 | N08 | C02 | 121.2° | 120.0° |
C06 | C07 | N08 | H071 | 118.8° | 120.1° |
C06 | C07 | N08 | C09 | 107.9° | 85.1° |
C06 | C07 | C02 | H071 | 118.5° | 120.0° |
C06 | C07 | C02 | H021 | 53.0° | 60.0° |
C07 | C06 | C05 | H052 | 91.7° | 180.0° |
C07 | C06 | C05 | H051 | 148.7° | 60.0° |
C07 | C06 | H062 | H061 | 119.2° | 119.9° |
C06 | C07 | N08 | H081 | 13.5° | 95.0° |
C07 | N08 | C09 | H081 | 121.4° | 179.9° |
C07 | N08 | C09 | C10 | 157.4° | 180.0° |
N08 | C07 | C02 | H071 | 120.4° | 120.0° |
C07 | N08 | C09 | N17 | 22.2° | 0.0° |
N08 | C07 | C02 | H021 | 174.1° | 180.0° |
N08 | C07 | C06 | H062 | 152.0° | 180.0° |
N08 | C07 | C06 | H061 | 32.5° | 60.0° |
N08 | C09 | C10 | N17 | 179.6° | 179.9° |
N08 | C09 | C10 | C11 | 0.6° | 0.1° |
N08 | C09 | N17 | C16 | 179.4° | 179.4° |
C09 | N08 | C07 | C02 | 130.9° | 155.0° |
N08 | C09 | C10 | C14 | 179.5° | 179.2° |
C09 | N08 | C07 | H071 | 10.9° | 35.0° |
C09 | C10 | C11 | C14 | 179.9° | 179.3° |
C09 | C10 | C11 | C12 | 179.9° | 179.4° |
C09 | C10 | C14 | N13 | 179.9° | 179.5° |
C09 | C10 | C14 | N15 | 0.1° | 0.5° |
C10 | C09 | N17 | C16 | 0.2° | 0.5° |
C09 | C10 | C11 | H111 | 0.1° | 0.6° |
C10 | C09 | N08 | H081 | 81.2° | 0.1° |
C10 | C11 | C12 | H111 | 180.0° | 180.0° |
C10 | C11 | C12 | N13 | 0.0° | 0.1° |
C11 | C10 | C14 | N13 | 0.0° | 0.1° |
C11 | C10 | C14 | N15 | 180.0° | 179.9° |
C11 | C10 | C09 | N17 | 179.8° | 180.0° |
C10 | C11 | C12 | H121 | 180.0° | 180.0° |
C11 | C12 | N13 | H121 | 180.0° | 179.9° |
C11 | C12 | N13 | C14 | 0.0° | 0.0° |
C12 | C11 | C10 | C14 | 0.0° | 0.1° |
C11 | C12 | N13 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | N15 | 180.0° | 180.0° |
C12 | N13 | C14 | C10 | 0.0° | 0.0° |
N13 | C12 | C11 | H111 | 180.0° | 179.9° |
N13 | C14 | N15 | C10 | 180.0° | 180.0° |
N13 | C14 | N15 | C16 | 179.9° | 180.0° |
C14 | N13 | C12 | H121 | 180.0° | 179.9° |
C14 | N15 | C16 | N17 | 0.0° | 0.3° |
C14 | N15 | C16 | H161 | 180.0° | 180.0° |
N15 | C14 | N13 | H131 | 0.0° | 0.0° |
N15 | C16 | N17 | H161 | 180.0° | 179.8° |
N15 | C16 | N17 | C09 | 0.2° | 0.0° |
C16 | N15 | C14 | C10 | 0.1° | 0.0° |
C07 | C02 | C03 | H031 | 148.0° | 180.0° |
C07 | C02 | C03 | H032 | 92.2° | 60.0° |
C02 | C07 | C06 | H062 | 85.8° | 60.0° |
C02 | C07 | C06 | H061 | 154.8° | 180.0° |
C02 | C07 | N08 | H081 | 107.8° | 25.0° |
C07 | C02 | O01 | H011 | 57.8° | 179.9° |
N17 | C09 | C10 | C14 | 0.1° | 0.7° |
C09 | N17 | C16 | H161 | 179.8° | 179.7° |
N17 | C09 | N08 | H081 | 99.2° | 180.0° |
C14 | C10 | C11 | H111 | 180.0° | 179.9° |
C10 | C14 | N13 | H131 | 180.0° | 180.0° |
H121 | C12 | C11 | H111 | 0.0° | 0.0° |
H121 | C12 | N13 | H131 | 0.0° | 0.0° |
H021 | C02 | C03 | H031 | 28.6° | 60.0° |
H021 | C02 | C03 | H032 | 148.4° | 180.0° |
H021 | C02 | C07 | H071 | 65.5° | 60.0° |
H021 | C02 | O01 | H011 | 61.4° | 60.0° |
H031 | C03 | C04 | H042 | 35.8° | 60.0° |
H031 | C03 | C04 | H041 | 155.6° | 60.0° |
H032 | C03 | C04 | H042 | 83.9° | 180.0° |
H032 | C03 | C04 | H041 | 35.9° | 60.0° |
H042 | C04 | C05 | H052 | 67.4° | 59.9° |
H042 | C04 | C05 | H051 | 52.3° | 180.0° |
H041 | C04 | C05 | H052 | 172.8° | 60.0° |
H041 | C04 | C05 | H051 | 67.5° | 60.1° |
H052 | C05 | C06 | H062 | 28.6° | 59.9° |
H052 | C05 | C06 | H061 | 148.1° | 60.1° |
H051 | C05 | C06 | H062 | 91.0° | 180.0° |
H051 | C05 | C06 | H061 | 28.4° | 60.0° |
H062 | C06 | C07 | H071 | 32.8° | 59.9° |
H061 | C06 | C07 | H071 | 86.7° | 60.1° |
H071 | C07 | N08 | H081 | 132.2° | 144.9° |