RWQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C05 | sing | 1.53Å | 1.43Å | |
C04 | C03 | sing | 1.53Å | 1.43Å | |
C02 | C03 | sing | 1.53Å | 1.60Å | |
C02 | O01 | sing | 1.43Å | 1.40Å | |
C05 | C06 | sing | 1.53Å | 1.53Å | |
C03 | C22 | sing | 1.53Å | 1.53Å | |
C06 | N07 | sing | 1.47Å | 1.53Å | |
C22 | N07 | sing | 1.47Å | 1.53Å | |
N07 | C08 | sing | 1.38Å | 1.45Å | |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
C10 | C09 | sing | 1.47Å | 1.46Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | F16 | sing | 1.35Å | 1.36Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
N21 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
C09 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C11 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
C20 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
C18 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
C18 | N19 | sing | 1.33Å | 1.36Å | Aromatic |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C02 | H022 | 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 | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
N17 | H171 | 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) |
C05 | C04 | C03 | 113.9° | 109.1° |
C04 | C05 | C06 | 112.8° | 109.3° |
C05 | C04 | H042 | 108.4° | 109.5° |
C05 | C04 | H041 | 108.3° | 109.5° |
C04 | C05 | H051 | 108.6° | 109.5° |
C04 | C05 | H052 | 108.7° | 109.5° |
C04 | C03 | C02 | 108.5° | 109.5° |
C04 | C03 | C22 | 111.2° | 109.3° |
C04 | C03 | H031 | 109.9° | 109.6° |
C03 | C04 | H042 | 108.3° | 109.5° |
C03 | C04 | H041 | 108.4° | 109.5° |
C03 | C02 | O01 | 110.9° | 109.4° |
C02 | C03 | C22 | 110.8° | 109.5° |
C03 | C02 | H021 | 109.1° | 109.5° |
C03 | C02 | H022 | 109.1° | 109.5° |
C02 | C03 | H031 | 107.8° | 109.5° |
O01 | C02 | H021 | 109.1° | 109.5° |
O01 | C02 | H022 | 109.1° | 109.4° |
C02 | O01 | H011 | 109.5° | 114.0° |
C05 | C06 | N07 | 115.2° | 109.5° |
C06 | C05 | H051 | 108.6° | 109.5° |
C06 | C05 | H052 | 108.6° | 109.5° |
C05 | C06 | H062 | 108.0° | 109.5° |
C05 | C06 | H061 | 108.0° | 109.5° |
C03 | C22 | N07 | 116.0° | 109.5° |
C22 | C03 | H031 | 108.5° | 109.5° |
C03 | C22 | H222 | 107.8° | 109.5° |
C03 | C22 | H221 | 107.8° | 109.5° |
C06 | N07 | C22 | 108.5° | 111.2° |
C06 | N07 | C08 | 115.9° | 111.1° |
N07 | C06 | H062 | 108.0° | 109.4° |
N07 | C06 | H061 | 108.0° | 109.5° |
C22 | N07 | C08 | 114.6° | 111.0° |
N07 | C22 | H222 | 107.8° | 109.4° |
N07 | C22 | H221 | 107.8° | 109.4° |
N07 | C08 | N21 | 119.1° | 120.7° |
N07 | C08 | C09 | 120.4° | 120.8° |
C14 | C15 | C10 | 119.9° | 119.9° |
C15 | C14 | C13 | 120.2° | 120.2° |
C14 | C15 | H151 | 120.0° | 120.0° |
C15 | C14 | H141 | 119.9° | 119.9° |
C15 | C10 | C09 | 133.9° | 133.8° |
C15 | C10 | C11 | 119.8° | 120.0° |
C10 | C15 | H151 | 120.1° | 120.1° |
C14 | C13 | F16 | 120.2° | 119.7° |
C14 | C13 | C12 | 119.7° | 120.5° |
C13 | C14 | H141 | 119.9° | 119.9° |
N21 | C08 | C09 | 120.5° | 118.5° |
C08 | N21 | C20 | 120.2° | 120.9° |
C08 | C09 | C10 | 136.8° | 134.6° |
C08 | C09 | C18 | 117.2° | 118.8° |
C09 | C10 | C11 | 106.3° | 106.2° |
C10 | C09 | C18 | 106.0° | 106.6° |
C10 | C11 | C12 | 120.0° | 119.3° |
C10 | C11 | N17 | 108.6° | 108.3° |
F16 | C13 | C12 | 120.1° | 119.8° |
C13 | C12 | C11 | 120.3° | 120.1° |
C13 | C12 | H121 | 119.8° | 120.0° |
N21 | C20 | N19 | 121.5° | 122.6° |
N21 | C20 | H201 | 119.3° | 118.7° |
C09 | C18 | N17 | 108.7° | 108.5° |
C09 | C18 | N19 | 119.2° | 118.4° |
C12 | C11 | N17 | 131.4° | 132.3° |
C11 | C12 | H121 | 119.9° | 120.0° |
C11 | N17 | C18 | 110.4° | 110.4° |
C11 | N17 | H171 | 124.8° | 124.8° |
C20 | N19 | C18 | 121.4° | 120.8° |
N19 | C20 | H201 | 119.3° | 118.7° |
N17 | C18 | N19 | 132.1° | 133.1° |
C18 | N17 | H171 | 124.8° | 124.8° |
H021 | C02 | H022 | 109.5° | 109.5° |
H042 | C04 | H041 | 109.5° | 109.6° |
H051 | C05 | H052 | 109.4° | 109.5° |
H062 | C06 | H061 | 109.4° | 109.4° |
H222 | C22 | H221 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C04 | C03 | H042 | 120.6° | 119.9° |
C05 | C04 | C03 | H041 | 120.6° | 119.9° |
C05 | C04 | C03 | C02 | 61.8° | 177.6° |
C04 | C05 | C06 | H051 | 120.5° | 120.0° |
C04 | C05 | C06 | H052 | 120.5° | 120.0° |
C05 | C04 | C03 | C22 | 60.4° | 57.7° |
C04 | C05 | C06 | N07 | 9.4° | 59.2° |
C05 | C04 | C03 | H031 | 179.4° | 62.3° |
C05 | C04 | H042 | H041 | 118.0° | 120.2° |
C04 | C05 | H051 | H052 | 118.5° | 120.1° |
C04 | C05 | C06 | H062 | 111.4° | 60.8° |
C04 | C05 | C06 | H061 | 130.3° | 179.2° |
C04 | C03 | C02 | C22 | 122.4° | 119.8° |
C04 | C03 | C02 | H031 | 119.0° | 120.2° |
C04 | C03 | C02 | O01 | 115.8° | 65.2° |
C03 | C04 | C05 | C06 | 47.8° | 57.7° |
C04 | C03 | C22 | H031 | 121.0° | 120.0° |
C04 | C03 | C22 | N07 | 14.6° | 59.2° |
C04 | C03 | C02 | H021 | 124.0° | 54.8° |
C04 | C03 | C02 | H022 | 4.4° | 174.8° |
C03 | C04 | H042 | H041 | 118.0° | 120.2° |
C03 | C04 | C05 | H051 | 72.7° | 177.6° |
C03 | C04 | C05 | H052 | 168.3° | 62.3° |
C04 | C03 | C22 | H222 | 106.3° | 179.2° |
C04 | C03 | C22 | H221 | 135.6° | 60.8° |
C03 | C02 | O01 | H021 | 120.2° | 120.0° |
C03 | C02 | O01 | H022 | 120.2° | 120.0° |
C02 | C03 | C22 | H031 | 118.2° | 120.0° |
C02 | C03 | C22 | N07 | 106.2° | 179.1° |
C03 | C02 | H021 | H022 | 119.3° | 120.1° |
C02 | C03 | C04 | H042 | 177.6° | 57.7° |
C02 | C03 | C04 | H041 | 58.9° | 62.5° |
C02 | C03 | C22 | H222 | 132.9° | 60.9° |
C02 | C03 | C22 | H221 | 14.8° | 59.1° |
C03 | C02 | O01 | H011 | 180.0° | 180.0° |
O01 | C02 | C03 | C22 | 6.5° | 175.0° |
O01 | C02 | H021 | H022 | 119.4° | 120.0° |
O01 | C02 | C03 | H031 | 125.2° | 54.9° |
C05 | C06 | N07 | H062 | 120.9° | 120.0° |
C05 | C06 | N07 | H061 | 120.9° | 120.1° |
C05 | C06 | N07 | C22 | 49.6° | 61.7° |
C05 | C06 | N07 | C08 | 179.8° | 174.2° |
C06 | C05 | C04 | H042 | 72.8° | 62.2° |
C06 | C05 | C04 | H041 | 168.5° | 177.6° |
C06 | C05 | H051 | H052 | 118.5° | 120.1° |
C05 | C06 | H062 | H061 | 117.4° | 120.0° |
C03 | C22 | N07 | C06 | 36.9° | 61.7° |
C03 | C22 | N07 | H222 | 120.9° | 120.0° |
C03 | C22 | N07 | H221 | 120.9° | 120.0° |
C03 | C22 | N07 | C08 | 168.2° | 174.1° |
C22 | C03 | C02 | H021 | 113.7° | 65.0° |
C22 | C03 | C02 | H022 | 126.7° | 55.0° |
C22 | C03 | C04 | H042 | 60.3° | 62.2° |
C22 | C03 | C04 | H041 | 179.0° | 177.6° |
C03 | C22 | H222 | H221 | 117.0° | 120.0° |
C06 | N07 | C22 | C08 | 131.3° | 124.2° |
C06 | N07 | C08 | N21 | 11.7° | 61.9° |
C06 | N07 | C08 | C09 | 169.3° | 117.4° |
N07 | C06 | C05 | H051 | 129.9° | 179.1° |
N07 | C06 | C05 | H052 | 111.1° | 60.8° |
N07 | C06 | H062 | H061 | 117.4° | 119.9° |
C06 | N07 | C22 | H222 | 157.8° | 178.3° |
C06 | N07 | C22 | H221 | 84.0° | 58.3° |
C22 | N07 | C08 | N21 | 115.9° | 62.3° |
C22 | N07 | C08 | C09 | 63.1° | 118.3° |
N07 | C22 | C03 | H031 | 135.6° | 60.9° |
C22 | N07 | C06 | H062 | 71.3° | 58.3° |
C22 | N07 | C06 | H061 | 170.4° | 178.2° |
N07 | C22 | H222 | H221 | 117.1° | 119.9° |
N07 | C08 | N21 | C09 | 179.0° | 179.4° |
N07 | C08 | C09 | C10 | 1.0° | 0.4° |
N07 | C08 | N21 | C20 | 179.2° | 180.0° |
N07 | C08 | C09 | C18 | 179.3° | 179.6° |
C08 | N07 | C06 | H062 | 59.3° | 65.8° |
C08 | N07 | C06 | H061 | 58.9° | 54.1° |
C08 | N07 | C22 | H222 | 70.8° | 54.1° |
C08 | N07 | C22 | H221 | 47.3° | 65.8° |
C14 | C15 | C10 | H151 | 180.0° | 180.0° |
C15 | C14 | C13 | H141 | 180.0° | 180.0° |
C14 | C15 | C10 | C09 | 179.9° | 179.9° |
C14 | C15 | C10 | C11 | 0.3° | 0.3° |
C15 | C14 | C13 | F16 | 179.9° | 180.0° |
C15 | C14 | C13 | C12 | 0.3° | 0.5° |
C10 | C15 | C14 | C13 | 0.1° | 0.0° |
C15 | C10 | C09 | C08 | 0.0° | 0.0° |
C15 | C10 | C09 | C11 | 179.7° | 179.8° |
C15 | C10 | C09 | C18 | 179.7° | 179.9° |
C15 | C10 | C11 | C12 | 0.4° | 0.1° |
C15 | C10 | C11 | N17 | 179.8° | 179.7° |
C10 | C15 | C14 | H141 | 180.0° | 180.0° |
C14 | C13 | F16 | C12 | 179.7° | 179.5° |
C14 | C13 | C12 | C11 | 0.2° | 0.6° |
C13 | C14 | C15 | H151 | 179.9° | 180.0° |
C14 | C13 | C12 | H121 | 179.7° | 180.0° |
N21 | C08 | C09 | C10 | 180.0° | 179.8° |
N21 | C08 | C09 | C18 | 0.4° | 0.3° |
C08 | N21 | C20 | N19 | 0.1° | 0.5° |
C08 | N21 | C20 | H201 | 180.0° | 179.5° |
C08 | C09 | C10 | C18 | 179.7° | 180.0° |
C08 | C09 | C10 | C11 | 179.6° | 179.8° |
C09 | C08 | N21 | C20 | 0.3° | 0.6° |
C08 | C09 | C18 | N17 | 179.8° | 180.0° |
C08 | C09 | C18 | N19 | 0.3° | 0.2° |
C09 | C10 | C11 | C12 | 179.9° | 179.9° |
C09 | C10 | C11 | N17 | 0.1° | 0.4° |
C10 | C09 | C18 | N17 | 0.0° | 0.0° |
C10 | C09 | C18 | N19 | 180.0° | 179.8° |
C09 | C10 | C15 | H151 | 0.1° | 0.1° |
C10 | C11 | C12 | C13 | 0.1° | 0.4° |
C11 | C10 | C09 | C18 | 0.0° | 0.3° |
C10 | C11 | C12 | N17 | 179.7° | 179.5° |
C10 | C11 | N17 | C18 | 0.1° | 0.4° |
C11 | C10 | C15 | H151 | 179.7° | 179.7° |
C10 | C11 | C12 | H121 | 179.9° | 179.7° |
C10 | C11 | N17 | H171 | 179.9° | 179.5° |
F16 | C13 | C12 | C11 | 180.0° | 179.9° |
F16 | C13 | C14 | H141 | 0.1° | 0.0° |
F16 | C13 | C12 | H121 | 0.0° | 0.5° |
C13 | C12 | C11 | H121 | 180.0° | 179.4° |
C13 | C12 | C11 | N17 | 179.8° | 179.2° |
C12 | C13 | C14 | H141 | 179.7° | 179.5° |
N21 | C20 | N19 | H201 | 180.0° | 180.0° |
N21 | C20 | N19 | C18 | 0.1° | 0.1° |
C09 | C18 | N17 | C11 | 0.1° | 0.2° |
C09 | C18 | N19 | C20 | 0.1° | 0.3° |
C09 | C18 | N17 | N19 | 179.9° | 179.8° |
C09 | C18 | N17 | H171 | 179.9° | 179.7° |
C12 | C11 | N17 | C18 | 179.9° | 180.0° |
C12 | C11 | N17 | H171 | 0.1° | 0.0° |
C11 | N17 | C18 | H171 | 180.0° | 180.0° |
C11 | N17 | C18 | N19 | 180.0° | 179.9° |
N17 | C11 | C12 | H121 | 0.2° | 0.2° |
C20 | N19 | C18 | N17 | 180.0° | 179.9° |
C18 | N19 | C20 | H201 | 179.9° | 179.9° |
N19 | C18 | N17 | H171 | 0.0° | 0.1° |
H151 | C15 | C14 | H141 | 0.1° | 0.0° |
H021 | C02 | C03 | H031 | 5.0° | 175.0° |
H021 | C02 | O01 | H011 | 59.8° | 60.0° |
H022 | C02 | C03 | H031 | 114.6° | 65.0° |
H022 | C02 | O01 | H011 | 59.8° | 60.0° |
H031 | C03 | C04 | H042 | 59.9° | 177.8° |
H031 | C03 | C04 | H041 | 58.8° | 57.6° |
H031 | C03 | C22 | H222 | 14.7° | 59.1° |
H031 | C03 | C22 | H221 | 103.4° | 179.1° |
H042 | C04 | C05 | H051 | 166.7° | 57.8° |
H042 | C04 | C05 | H052 | 47.7° | 177.9° |
H041 | C04 | C05 | H051 | 48.0° | 62.5° |
H041 | C04 | C05 | H052 | 71.0° | 57.6° |
H051 | C05 | C06 | H062 | 9.1° | 59.1° |
H051 | C05 | C06 | H061 | 109.2° | 60.8° |
H052 | C05 | C06 | H062 | 128.1° | 179.2° |
H052 | C05 | C06 | H061 | 9.8° | 59.2° |