QNF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | doub | 1.21Å | 1.26Å | |
C04 | C03 | sing | 1.54Å | 1.50Å | |
C05 | C04 | sing | 1.51Å | 1.54Å | |
C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
O07 | C06 | sing | 1.36Å | 1.40Å | |
C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.54Å | |
N13 | C12 | sing | 1.47Å | 1.43Å | |
C14 | N13 | sing | 1.35Å | 1.44Å | |
C16 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
C20 | N19 | sing | 1.35Å | 1.40Å | |
O22 | C21 | sing | 1.43Å | 1.41Å | |
C21 | C20 | sing | 1.51Å | 1.52Å | |
O23 | C20 | doub | 1.21Å | 1.19Å | |
N19 | C18 | sing | 1.40Å | 1.43Å | |
C24 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.51Å | |
O26 | C14 | doub | 1.22Å | 1.19Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
O27 | C02 | sing | 1.34Å | 1.26Å | |
C03 | C12 | sing | 1.54Å | 1.52Å | |
C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | O22 | sing | 1.36Å | 1.44Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O27 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 119.4° | 120.1° |
O01 | C02 | O27 | 119.9° | 120.0° |
C03 | C04 | C05 | 103.6° | 105.1° |
C04 | C03 | C02 | 115.2° | 110.8° |
C04 | C03 | C12 | 103.1° | 102.4° |
C04 | C03 | H031 | 109.7° | 111.0° |
C03 | C04 | H041 | 110.9° | 110.3° |
C03 | C04 | H042 | 110.9° | 110.3° |
C04 | C05 | C06 | 132.3° | 130.4° |
C04 | C05 | C11 | 109.4° | 109.8° |
C05 | C04 | H041 | 110.9° | 110.3° |
C05 | C04 | H042 | 110.9° | 110.4° |
C05 | C06 | O07 | 121.4° | 120.0° |
C05 | C06 | C08 | 119.3° | 120.1° |
C06 | C05 | C11 | 118.3° | 119.8° |
O07 | C06 | C08 | 119.3° | 119.9° |
C06 | O07 | H071 | 109.5° | 114.1° |
C06 | C08 | C09 | 121.9° | 119.8° |
C06 | C08 | H081 | 119.1° | 120.1° |
C08 | C09 | C10 | 119.4° | 120.0° |
C09 | C08 | H081 | 119.0° | 120.1° |
C08 | C09 | H091 | 120.3° | 119.9° |
C09 | C10 | C11 | 119.1° | 120.4° |
C09 | C10 | H101 | 120.5° | 119.8° |
C10 | C09 | H091 | 120.3° | 120.1° |
C10 | C11 | C12 | 130.5° | 130.4° |
C10 | C11 | C05 | 122.0° | 119.8° |
C11 | C10 | H101 | 120.5° | 119.8° |
C11 | C12 | N13 | 112.9° | 110.3° |
C11 | C12 | C03 | 104.6° | 105.2° |
C12 | C11 | C05 | 107.4° | 109.8° |
C11 | C12 | H121 | 107.7° | 110.3° |
C12 | N13 | C14 | 118.6° | 120.0° |
N13 | C12 | C03 | 114.1° | 110.4° |
N13 | C12 | H121 | 109.1° | 110.3° |
C12 | N13 | H131 | 120.7° | 120.0° |
N13 | C14 | C15 | 116.4° | 120.0° |
N13 | C14 | O26 | 122.6° | 120.0° |
C14 | N13 | H131 | 120.7° | 120.0° |
C15 | C16 | C17 | 118.5° | 119.8° |
C16 | C15 | C14 | 116.9° | 120.0° |
C16 | C15 | C25 | 120.3° | 119.9° |
C15 | C16 | H161 | 120.7° | 120.1° |
C16 | C17 | C18 | 121.9° | 120.0° |
C16 | C17 | O22 | 118.4° | 120.5° |
C17 | C16 | H161 | 120.7° | 120.1° |
C17 | C18 | N19 | 120.6° | 119.2° |
C17 | C18 | C24 | 120.1° | 120.2° |
C18 | C17 | O22 | 119.7° | 119.5° |
N19 | C20 | C21 | 112.1° | 119.7° |
N19 | C20 | O23 | 122.9° | 120.1° |
C20 | N19 | C18 | 120.4° | 119.1° |
C20 | N19 | H191 | 119.8° | 120.5° |
O22 | C21 | C20 | 117.1° | 109.4° |
C21 | O22 | C17 | 110.6° | 116.7° |
O22 | C21 | H211 | 107.5° | 109.9° |
O22 | C21 | H212 | 107.5° | 109.1° |
C21 | C20 | O23 | 125.0° | 120.1° |
C20 | C21 | H211 | 107.5° | 109.4° |
C20 | C21 | H212 | 107.5° | 109.5° |
N19 | C18 | C24 | 119.2° | 120.5° |
C18 | N19 | H191 | 119.8° | 120.4° |
C18 | C24 | C25 | 118.6° | 120.0° |
C18 | C24 | H241 | 120.7° | 120.0° |
C24 | C25 | C15 | 120.5° | 120.1° |
C25 | C24 | H241 | 120.7° | 120.0° |
C24 | C25 | H251 | 119.7° | 120.0° |
C15 | C14 | O26 | 121.0° | 120.0° |
C14 | C15 | C25 | 122.7° | 120.0° |
C03 | C02 | O27 | 120.7° | 120.0° |
C02 | C03 | C12 | 109.8° | 110.8° |
C02 | C03 | H031 | 109.4° | 110.7° |
C02 | O27 | H1 | 109.5° | 117.0° |
C03 | C12 | H121 | 108.0° | 110.3° |
C12 | C03 | H031 | 109.5° | 110.9° |
C15 | C25 | H251 | 119.8° | 120.0° |
H041 | C04 | H042 | 109.5° | 110.3° |
H211 | C21 | H212 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 168.8° | 18.4° |
O01 | C02 | C03 | O27 | 180.0° | 180.0° |
O01 | C02 | C03 | C12 | 75.4° | 94.5° |
O01 | C02 | C03 | H031 | 44.8° | 142.0° |
O01 | C02 | O27 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H041 | 119.0° | 119.0° |
C03 | C04 | C05 | H042 | 119.1° | 118.9° |
C03 | C04 | C05 | C06 | 158.7° | 162.8° |
C04 | C03 | C12 | C11 | 33.0° | 26.3° |
C04 | C03 | C12 | N13 | 91.0° | 92.6° |
C04 | C03 | C02 | C12 | 115.8° | 113.0° |
C04 | C03 | C02 | H031 | 124.1° | 123.6° |
C04 | C03 | C02 | O27 | 11.2° | 161.6° |
C04 | C03 | C12 | H031 | 116.7° | 118.4° |
C03 | C04 | C05 | C11 | 21.3° | 17.2° |
C04 | C03 | C12 | H121 | 147.6° | 145.3° |
C03 | C04 | H041 | H042 | 122.8° | 122.1° |
C04 | C05 | C06 | C11 | 180.0° | 180.0° |
C04 | C05 | C06 | O07 | 0.1° | 0.0° |
C04 | C05 | C06 | C08 | 179.8° | 180.0° |
C04 | C05 | C11 | C10 | 179.6° | 180.0° |
C04 | C05 | C11 | C12 | 0.5° | 0.1° |
C05 | C04 | C03 | C02 | 152.4° | 144.6° |
C05 | C04 | C03 | C12 | 32.8° | 26.4° |
C05 | C04 | C03 | H031 | 83.7° | 92.0° |
C05 | C04 | H041 | H042 | 122.7° | 122.2° |
C05 | C06 | O07 | C08 | 179.9° | 180.0° |
C05 | C06 | C08 | C09 | 0.1° | 0.0° |
C06 | C05 | C11 | C10 | 0.4° | 0.0° |
C06 | C05 | C11 | C12 | 179.5° | 180.0° |
C06 | C05 | C04 | H041 | 82.3° | 78.2° |
C06 | C05 | C04 | H042 | 39.6° | 43.9° |
C05 | C06 | C08 | H081 | 179.9° | 179.9° |
C05 | C06 | O07 | H071 | 180.0° | 89.9° |
O07 | C06 | C08 | C09 | 179.8° | 180.0° |
O07 | C06 | C05 | C11 | 179.9° | 180.0° |
O07 | C06 | C08 | H081 | 0.2° | 0.1° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.1° | 0.0° |
C08 | C06 | C05 | C11 | 0.1° | 0.0° |
C06 | C08 | C09 | H091 | 179.9° | 180.0° |
C08 | C06 | O07 | H071 | 0.1° | 90.1° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.1° | 0.0° |
C08 | C09 | C10 | H101 | 179.9° | 179.9° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 179.2° | 179.9° |
C09 | C10 | C11 | C05 | 0.4° | 0.0° |
C10 | C09 | C08 | H081 | 179.8° | 179.9° |
C10 | C11 | C12 | C05 | 179.0° | 179.9° |
C10 | C11 | C12 | N13 | 76.7° | 78.2° |
C10 | C11 | C12 | C03 | 158.6° | 162.8° |
C10 | C11 | C12 | H121 | 43.8° | 43.9° |
C11 | C10 | C09 | H091 | 179.9° | 180.0° |
C11 | C12 | N13 | C03 | 119.3° | 115.8° |
C11 | C12 | N13 | H121 | 119.8° | 122.1° |
C11 | C12 | N13 | C14 | 66.1° | 87.7° |
C11 | C12 | C03 | C02 | 156.2° | 144.5° |
C11 | C12 | C03 | H121 | 114.6° | 118.9° |
C12 | C11 | C10 | H101 | 0.8° | 0.1° |
C11 | C12 | C03 | H031 | 83.7° | 92.1° |
C11 | C12 | N13 | H131 | 113.8° | 92.3° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 176.8° | 180.0° |
C12 | N13 | C14 | O26 | 0.7° | 0.0° |
N13 | C12 | C03 | C02 | 32.3° | 25.6° |
N13 | C12 | C03 | H121 | 121.5° | 122.1° |
N13 | C12 | C11 | C05 | 104.3° | 101.9° |
N13 | C12 | C03 | H031 | 152.4° | 149.0° |
N13 | C14 | C15 | C16 | 165.7° | 180.0° |
N13 | C14 | C15 | O26 | 177.5° | 179.9° |
C14 | N13 | C12 | C03 | 174.5° | 156.5° |
N13 | C14 | C15 | C25 | 10.6° | 0.1° |
C14 | N13 | C12 | H121 | 53.6° | 34.3° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 1.0° | 0.0° |
C16 | C15 | C25 | C24 | 2.0° | 0.1° |
C16 | C15 | C14 | C25 | 176.3° | 179.9° |
C16 | C15 | C14 | O26 | 11.8° | 0.0° |
C15 | C16 | C17 | O22 | 178.5° | 179.9° |
C16 | C15 | C25 | H251 | 178.0° | 179.9° |
C16 | C17 | C18 | O22 | 179.5° | 180.0° |
C16 | C17 | O22 | C21 | 148.7° | 147.2° |
C16 | C17 | C18 | N19 | 178.2° | 179.6° |
C16 | C17 | C18 | C24 | 0.8° | 0.1° |
C17 | C16 | C15 | C14 | 178.0° | 180.0° |
C17 | C16 | C15 | C25 | 1.7° | 0.0° |
C17 | C18 | N19 | C20 | 16.3° | 15.6° |
C18 | C17 | O22 | C21 | 31.7° | 32.7° |
C17 | C18 | N19 | C24 | 177.5° | 179.7° |
C17 | C18 | C24 | C25 | 1.1° | 0.1° |
C18 | C17 | C16 | H161 | 178.9° | 180.0° |
C17 | C18 | C24 | H241 | 178.9° | 180.0° |
C17 | C18 | N19 | H191 | 163.7° | 164.5° |
N19 | C20 | C21 | O22 | 38.1° | 31.7° |
N19 | C20 | C21 | O23 | 178.7° | 179.7° |
C20 | N19 | C18 | H191 | 180.0° | 179.9° |
C20 | N19 | C18 | C24 | 166.2° | 164.7° |
N19 | C20 | C21 | H211 | 159.2° | 88.7° |
N19 | C20 | C21 | H212 | 83.0° | 151.3° |
O22 | C21 | C20 | H211 | 121.1° | 120.5° |
O22 | C21 | C20 | H212 | 121.1° | 119.5° |
O22 | C21 | C20 | O23 | 143.2° | 148.5° |
O22 | C21 | H211 | H212 | 116.5° | 119.8° |
C21 | C20 | N19 | C18 | 2.8° | 1.9° |
C20 | C21 | O22 | C17 | 51.9° | 46.6° |
C20 | C21 | H211 | H212 | 116.5° | 120.0° |
C21 | C20 | N19 | H191 | 177.2° | 178.0° |
O23 | C20 | N19 | C18 | 178.5° | 178.3° |
O23 | C20 | C21 | H211 | 22.1° | 91.0° |
O23 | C20 | C21 | H212 | 95.6° | 29.0° |
O23 | C20 | N19 | H191 | 1.5° | 1.8° |
N19 | C18 | C24 | C25 | 178.6° | 179.6° |
N19 | C18 | C17 | O22 | 1.3° | 0.4° |
N19 | C18 | C24 | H241 | 1.5° | 0.3° |
C18 | C24 | C25 | H241 | 180.0° | 179.9° |
C18 | C24 | C25 | C15 | 1.7° | 0.1° |
C24 | C18 | C17 | O22 | 178.8° | 179.9° |
C18 | C24 | C25 | H251 | 178.3° | 180.0° |
C24 | C18 | N19 | H191 | 13.8° | 15.2° |
C24 | C25 | C15 | C14 | 178.2° | 180.0° |
C24 | C25 | C15 | H251 | 180.0° | 179.9° |
C14 | C15 | C16 | H161 | 2.0° | 0.0° |
C14 | C15 | C25 | H251 | 1.8° | 0.1° |
C15 | C14 | N13 | H131 | 3.2° | 0.0° |
O26 | C14 | C15 | C25 | 171.9° | 180.0° |
O26 | C14 | N13 | H131 | 179.3° | 180.0° |
C02 | C03 | C12 | H031 | 120.1° | 123.4° |
C02 | C03 | C12 | H121 | 89.2° | 96.6° |
C02 | C03 | C04 | H041 | 33.3° | 25.7° |
C02 | C03 | C04 | H042 | 88.6° | 96.4° |
C03 | C02 | O27 | H1 | 179.9° | 180.0° |
O27 | C02 | C03 | C12 | 104.6° | 85.4° |
O27 | C02 | C03 | H031 | 135.2° | 38.0° |
C03 | C12 | C11 | C05 | 20.4° | 17.2° |
C12 | C03 | C04 | H041 | 86.2° | 92.6° |
C12 | C03 | C04 | H042 | 151.9° | 145.3° |
C03 | C12 | N13 | H131 | 5.5° | 23.5° |
C05 | C11 | C12 | H121 | 135.2° | 136.1° |
C05 | C11 | C10 | H101 | 179.6° | 180.0° |
C11 | C05 | C04 | H041 | 97.7° | 101.7° |
C11 | C05 | C04 | H042 | 140.4° | 136.2° |
C25 | C15 | C16 | H161 | 178.3° | 180.0° |
C15 | C25 | C24 | H241 | 178.3° | 180.0° |
O22 | C17 | C16 | H161 | 1.5° | 0.1° |
C17 | O22 | C21 | H211 | 173.0° | 73.6° |
C17 | O22 | C21 | H212 | 69.2° | 166.3° |
H121 | C12 | C03 | H031 | 30.9° | 26.8° |
H121 | C12 | N13 | H131 | 126.4° | 145.6° |
H101 | C10 | C09 | H091 | 0.1° | 0.0° |
H031 | C03 | C04 | H041 | 157.2° | 149.1° |
H031 | C03 | C04 | H042 | 35.3° | 27.0° |
H081 | C08 | C09 | H091 | 0.2° | 0.1° |
H241 | C24 | C25 | H251 | 1.7° | 0.1° |