QS6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | sing | 1.43Å | 1.42Å | |
C03 | C02 | sing | 1.55Å | 1.30Å | |
C04 | C03 | sing | 1.54Å | 1.59Å | |
C05 | C04 | sing | 1.54Å | 1.60Å | |
C07 | N06 | sing | 1.38Å | 1.51Å | |
C08 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
C09 | C08 | sing | 1.46Å | 1.41Å | Aromatic |
C10 | C09 | doub | 1.34Å | 1.37Å | Aromatic |
N11 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
C12 | N11 | sing | 1.37Å | 1.35Å | Aromatic |
N13 | C12 | doub | 1.33Å | 1.37Å | Aromatic |
C14 | N13 | sing | 1.32Å | 1.29Å | Aromatic |
N15 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
N06 | C05 | sing | 1.46Å | 1.55Å | |
C16 | C05 | sing | 1.54Å | 1.33Å | |
C02 | C16 | sing | 1.55Å | 1.70Å | |
C07 | N15 | sing | 1.33Å | 1.40Å | Aromatic |
C08 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
N06 | H061 | sing | 0.97Å | 1.00Å | |
N11 | H111 | 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 | 109.7° | 110.7° |
O01 | C02 | C16 | 113.4° | 110.7° |
O01 | C02 | H021 | 110.6° | 110.7° |
C02 | O01 | H011 | 109.5° | 114.0° |
C02 | C03 | C04 | 106.5° | 104.2° |
C03 | C02 | C16 | 103.5° | 102.7° |
C03 | C02 | H021 | 112.5° | 111.0° |
C02 | C03 | H032 | 110.2° | 110.5° |
C02 | C03 | H031 | 110.2° | 110.5° |
C03 | C04 | C05 | 104.8° | 106.7° |
C04 | C03 | H032 | 110.2° | 110.5° |
C04 | C03 | H031 | 110.2° | 110.6° |
C03 | C04 | H042 | 110.6° | 110.0° |
C03 | C04 | H041 | 110.6° | 110.0° |
C04 | C05 | N06 | 111.9° | 110.0° |
C04 | C05 | C16 | 105.1° | 106.6° |
C05 | C04 | H042 | 110.6° | 110.1° |
C05 | C04 | H041 | 110.6° | 110.1° |
C04 | C05 | H051 | 108.7° | 110.0° |
N06 | C07 | C08 | 122.2° | 120.8° |
C07 | N06 | C05 | 123.7° | 120.0° |
N06 | C07 | N15 | 119.0° | 120.8° |
C07 | N06 | H061 | 105.8° | 120.0° |
C07 | C08 | C09 | 136.8° | 135.1° |
C08 | C07 | N15 | 118.7° | 118.3° |
C07 | C08 | C12 | 117.9° | 118.7° |
C08 | C09 | C10 | 108.4° | 106.8° |
C09 | C08 | C12 | 105.3° | 106.2° |
C08 | C09 | H091 | 125.8° | 126.6° |
C09 | C10 | N11 | 108.0° | 109.8° |
C09 | C10 | H101 | 126.0° | 125.1° |
C10 | C09 | H091 | 125.8° | 126.6° |
C10 | N11 | C12 | 109.2° | 110.0° |
N11 | C10 | H101 | 126.0° | 125.1° |
C10 | N11 | H111 | 125.4° | 125.0° |
N11 | C12 | N13 | 131.8° | 134.3° |
N11 | C12 | C08 | 109.1° | 107.2° |
C12 | N11 | H111 | 125.4° | 125.0° |
C12 | N13 | C14 | 122.0° | 120.7° |
N13 | C12 | C08 | 119.1° | 118.6° |
N13 | C14 | N15 | 121.2° | 122.7° |
N13 | C14 | H141 | 119.4° | 118.7° |
C14 | N15 | C07 | 120.9° | 121.0° |
N15 | C14 | H141 | 119.4° | 118.7° |
N06 | C05 | C16 | 109.0° | 110.0° |
N06 | C05 | H051 | 109.3° | 110.1° |
C05 | N06 | H061 | 105.8° | 120.0° |
C05 | C16 | C02 | 108.6° | 104.2° |
C05 | C16 | H162 | 109.7° | 110.5° |
C05 | C16 | H161 | 109.7° | 110.4° |
C16 | C05 | H051 | 112.7° | 110.0° |
C02 | C16 | H162 | 109.7° | 110.5° |
C02 | C16 | H161 | 109.7° | 110.6° |
C16 | C02 | H021 | 107.0° | 110.7° |
H162 | C16 | H161 | 109.5° | 110.4° |
H032 | C03 | H031 | 109.5° | 110.5° |
H042 | C04 | H041 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C16 | 121.3° | 118.3° |
O01 | C02 | C03 | H021 | 123.5° | 123.3° |
O01 | C02 | C03 | C04 | 88.5° | 156.2° |
O01 | C02 | C16 | C05 | 86.2° | 156.3° |
O01 | C02 | C16 | H021 | 122.2° | 123.2° |
O01 | C02 | C16 | H162 | 33.6° | 85.1° |
O01 | C02 | C16 | H161 | 153.9° | 37.5° |
O01 | C02 | C03 | H032 | 31.0° | 37.6° |
O01 | C02 | C03 | H031 | 151.9° | 84.9° |
C02 | C03 | C04 | H032 | 119.5° | 118.7° |
C02 | C03 | C04 | H031 | 119.5° | 118.7° |
C02 | C03 | C04 | C05 | 26.2° | 23.6° |
C03 | C02 | C16 | C05 | 32.5° | 38.0° |
C03 | C02 | C16 | H021 | 119.0° | 118.5° |
C03 | C02 | C16 | H162 | 152.4° | 156.6° |
C03 | C02 | C16 | H161 | 87.3° | 80.7° |
C02 | C03 | H032 | H031 | 121.4° | 122.5° |
C02 | C03 | C04 | H042 | 93.0° | 143.0° |
C02 | C03 | C04 | H041 | 145.5° | 95.7° |
C03 | C02 | O01 | H011 | 180.0° | 66.7° |
C03 | C04 | C05 | H042 | 119.3° | 119.3° |
C03 | C04 | C05 | H041 | 119.2° | 119.3° |
C03 | C04 | C05 | N06 | 122.2° | 119.3° |
C03 | C04 | C05 | C16 | 4.0° | 0.0° |
C04 | C03 | C02 | C16 | 32.8° | 38.0° |
C04 | C03 | C02 | H021 | 148.0° | 80.4° |
C04 | C03 | H032 | H031 | 121.4° | 122.7° |
C03 | C04 | H042 | H041 | 122.2° | 121.3° |
C03 | C04 | C05 | H051 | 116.9° | 119.2° |
C04 | C05 | N06 | C07 | 78.7° | 87.9° |
C04 | C05 | N06 | C16 | 115.8° | 117.1° |
C04 | C05 | N06 | H051 | 120.5° | 121.5° |
C04 | C05 | C16 | H051 | 118.3° | 119.3° |
C04 | C05 | C16 | C02 | 14.2° | 23.6° |
C04 | C05 | C16 | H162 | 134.1° | 142.3° |
C04 | C05 | C16 | H161 | 105.7° | 95.2° |
C05 | C04 | C03 | H032 | 145.7° | 95.1° |
C05 | C04 | C03 | H031 | 93.3° | 142.3° |
C05 | C04 | H042 | H041 | 122.2° | 121.4° |
C04 | C05 | N06 | H061 | 43.2° | 92.1° |
N06 | C07 | C08 | N15 | 178.6° | 179.5° |
N06 | C07 | C08 | C09 | 0.9° | 0.1° |
N06 | C07 | N15 | C14 | 179.4° | 180.0° |
C07 | N06 | C05 | H061 | 121.9° | 180.0° |
C07 | N06 | C05 | C16 | 165.5° | 155.0° |
N06 | C07 | C08 | C12 | 179.2° | 179.7° |
C07 | N06 | C05 | H051 | 41.8° | 33.6° |
C07 | C08 | C09 | C12 | 179.9° | 179.7° |
C07 | C08 | C09 | C10 | 179.6° | 180.0° |
C07 | C08 | C12 | N11 | 179.6° | 179.5° |
C07 | C08 | C12 | N13 | 0.0° | 0.5° |
C08 | C07 | N15 | C14 | 0.7° | 0.5° |
C08 | C07 | N06 | C05 | 68.4° | 179.5° |
C07 | C08 | C09 | H091 | 0.4° | 0.8° |
C08 | C07 | N06 | H061 | 53.6° | 0.5° |
C08 | C09 | C10 | H091 | 180.0° | 179.2° |
C08 | C09 | C10 | N11 | 0.1° | 0.8° |
C09 | C08 | C12 | N11 | 0.4° | 0.3° |
C09 | C08 | C12 | N13 | 180.0° | 179.7° |
C09 | C08 | C07 | N15 | 179.5° | 179.5° |
C08 | C09 | C10 | H101 | 179.9° | 179.9° |
C09 | C10 | N11 | H101 | 180.0° | 179.2° |
C09 | C10 | N11 | C12 | 0.1° | 1.0° |
C10 | C09 | C08 | C12 | 0.3° | 0.3° |
C09 | C10 | N11 | H111 | 179.8° | 179.9° |
C10 | N11 | C12 | H111 | 180.0° | 179.2° |
C10 | N11 | C12 | N13 | 179.9° | 179.2° |
C10 | N11 | C12 | C08 | 0.3° | 0.7° |
N11 | C10 | C09 | H091 | 179.9° | 179.9° |
N11 | C12 | N13 | C08 | 179.5° | 180.0° |
N11 | C12 | N13 | C14 | 180.0° | 180.0° |
C12 | N11 | C10 | H101 | 179.9° | 179.9° |
C12 | N13 | C14 | N15 | 0.3° | 0.3° |
C12 | N13 | C14 | H141 | 179.6° | 179.9° |
N13 | C12 | N11 | H111 | 0.1° | 0.1° |
N13 | C14 | N15 | H141 | 180.0° | 179.6° |
N13 | C14 | N15 | C07 | 0.3° | 0.0° |
C14 | N13 | C12 | C08 | 0.5° | 0.0° |
N06 | C05 | C16 | H051 | 121.6° | 121.5° |
N06 | C05 | C16 | C02 | 105.9° | 142.9° |
C05 | N06 | C07 | N15 | 113.0° | 0.0° |
N06 | C05 | C16 | H162 | 14.0° | 98.4° |
N06 | C05 | C16 | H161 | 134.2° | 24.0° |
N06 | C05 | C04 | H042 | 2.9° | 0.1° |
N06 | C05 | C04 | H041 | 118.6° | 121.5° |
C05 | C16 | C02 | H162 | 119.9° | 118.7° |
C05 | C16 | C02 | H161 | 119.9° | 118.7° |
C05 | C16 | H162 | H161 | 120.4° | 122.5° |
C05 | C16 | C02 | H021 | 151.6° | 80.6° |
C16 | C05 | C04 | H042 | 115.2° | 119.3° |
C16 | C05 | C04 | H041 | 123.3° | 119.3° |
C16 | C05 | N06 | H061 | 72.6° | 25.0° |
C02 | C16 | H162 | H161 | 120.4° | 122.7° |
C16 | C02 | C03 | H032 | 152.3° | 80.7° |
C16 | C02 | C03 | H031 | 86.8° | 156.8° |
C02 | C16 | C05 | H051 | 132.5° | 95.6° |
C16 | C02 | O01 | H011 | 64.8° | 180.0° |
N15 | C07 | C08 | C12 | 0.6° | 0.8° |
C07 | N15 | C14 | H141 | 179.8° | 179.7° |
N15 | C07 | N06 | H061 | 125.0° | 180.0° |
C12 | C08 | C09 | H091 | 179.7° | 179.5° |
C08 | C12 | N11 | H111 | 179.7° | 179.9° |
H162 | C16 | C02 | H021 | 88.6° | 38.1° |
H162 | C16 | C05 | H051 | 107.6° | 23.1° |
H161 | C16 | C02 | H021 | 31.7° | 160.7° |
H161 | C16 | C05 | H051 | 12.6° | 145.5° |
H101 | C10 | C09 | H091 | 0.1° | 0.9° |
H101 | C10 | N11 | H111 | 0.1° | 0.7° |
H021 | C02 | C03 | H032 | 92.5° | 160.9° |
H021 | C02 | C03 | H031 | 28.4° | 38.4° |
H021 | C02 | O01 | H011 | 55.4° | 56.8° |
H032 | C03 | C04 | H042 | 26.5° | 24.3° |
H032 | C03 | C04 | H041 | 95.0° | 145.6° |
H031 | C03 | C04 | H042 | 147.4° | 98.3° |
H031 | C03 | C04 | H041 | 25.9° | 23.0° |
H042 | C04 | C05 | H051 | 123.8° | 121.4° |
H041 | C04 | C05 | H051 | 2.3° | 0.0° |
H051 | C05 | N06 | H061 | 163.8° | 146.4° |