QNV
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 | 1.48Å | |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
O07 | C06 | sing | 1.36Å | 1.40Å | |
C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.56Å | |
N13 | C12 | sing | 1.47Å | 1.43Å | |
C14 | N13 | sing | 1.35Å | 1.45Å | |
C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | 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 | 1.52Å | |
O26 | C14 | doub | 1.22Å | 1.19Å | |
C03 | C02 | sing | 1.51Å | 1.55Å | |
O27 | C02 | sing | 1.34Å | 1.26Å | |
C03 | C12 | sing | 1.54Å | 1.50Å | |
C05 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | O22 | sing | 1.36Å | 1.44Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C16 | H161 | 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 | 119.7° | 120.0° |
O01 | C02 | O27 | 120.1° | 120.0° |
C03 | C04 | C05 | 104.5° | 105.1° |
C04 | C03 | C02 | 111.5° | 110.8° |
C04 | C03 | C12 | 103.7° | 102.4° |
C04 | C03 | H031 | 110.7° | 111.0° |
C03 | C04 | H042 | 110.7° | 110.3° |
C03 | C04 | H041 | 110.7° | 110.3° |
C04 | C05 | C06 | 130.8° | 130.3° |
C04 | C05 | C11 | 107.6° | 109.8° |
C05 | C04 | H042 | 110.7° | 110.3° |
C05 | C04 | H041 | 110.7° | 110.4° |
C05 | C06 | O07 | 118.2° | 120.0° |
C05 | C06 | C08 | 119.9° | 120.0° |
C06 | C05 | C11 | 121.6° | 119.9° |
O07 | C06 | C08 | 121.9° | 120.0° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 118.7° | 119.9° |
C06 | C08 | H081 | 120.7° | 120.0° |
C08 | C09 | C10 | 120.7° | 120.0° |
C09 | C08 | H081 | 120.6° | 120.1° |
C08 | C09 | H091 | 119.7° | 120.0° |
C09 | C10 | C11 | 120.9° | 120.3° |
C10 | C09 | H091 | 119.6° | 120.0° |
C09 | C10 | H101 | 119.6° | 119.8° |
C10 | C11 | C12 | 133.6° | 130.3° |
C10 | C11 | C05 | 118.2° | 119.9° |
C11 | C10 | H101 | 119.5° | 119.8° |
C11 | C12 | N13 | 114.4° | 110.3° |
C11 | C12 | C03 | 102.1° | 105.2° |
C12 | C11 | C05 | 108.1° | 109.8° |
C11 | C12 | H121 | 107.1° | 110.3° |
C12 | N13 | C14 | 121.1° | 120.0° |
N13 | C12 | C03 | 116.2° | 110.3° |
N13 | C12 | H121 | 108.7° | 110.4° |
C12 | N13 | H131 | 119.4° | 120.0° |
N13 | C14 | C15 | 116.4° | 120.0° |
N13 | C14 | O26 | 122.2° | 120.0° |
C14 | N13 | H131 | 119.5° | 120.0° |
C15 | C16 | C17 | 118.9° | 119.8° |
C16 | C15 | C14 | 118.9° | 120.0° |
C16 | C15 | C25 | 119.7° | 119.9° |
C15 | C16 | H161 | 120.6° | 120.1° |
C16 | C17 | C18 | 121.5° | 120.0° |
C16 | C17 | O22 | 119.2° | 120.5° |
C17 | C16 | H161 | 120.6° | 120.1° |
C17 | C18 | N19 | 120.6° | 119.3° |
C17 | C18 | C24 | 120.2° | 120.2° |
C18 | C17 | O22 | 119.3° | 119.5° |
N19 | C20 | C21 | 112.0° | 119.8° |
N19 | C20 | O23 | 123.2° | 120.1° |
C20 | N19 | C18 | 120.4° | 119.0° |
C20 | N19 | H191 | 119.8° | 120.5° |
O22 | C21 | C20 | 117.0° | 109.6° |
C21 | O22 | C17 | 110.5° | 116.7° |
O22 | C21 | H211 | 107.5° | 109.4° |
O22 | C21 | H212 | 107.6° | 109.5° |
C21 | C20 | O23 | 124.7° | 120.1° |
C20 | C21 | H211 | 107.6° | 109.4° |
C20 | C21 | H212 | 107.6° | 109.4° |
N19 | C18 | C24 | 119.1° | 120.5° |
C18 | N19 | H191 | 119.8° | 120.5° |
C18 | C24 | C25 | 118.6° | 120.0° |
C18 | C24 | H241 | 120.7° | 120.0° |
C24 | C25 | C15 | 121.0° | 120.0° |
C25 | C24 | H241 | 120.7° | 120.0° |
C24 | C25 | H251 | 119.5° | 120.0° |
C15 | C14 | O26 | 121.4° | 120.0° |
C14 | C15 | C25 | 121.3° | 120.0° |
C03 | C02 | O27 | 120.2° | 120.0° |
C02 | C03 | C12 | 110.6° | 110.9° |
C02 | C03 | H031 | 109.8° | 110.7° |
C02 | O27 | H1 | 109.5° | 117.0° |
C12 | C03 | H031 | 110.4° | 110.8° |
C03 | C12 | H121 | 107.8° | 110.3° |
C15 | C25 | H251 | 119.5° | 120.0° |
H042 | C04 | H041 | 109.5° | 110.3° |
H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 100.9° | 28.1° |
O01 | C02 | C03 | O27 | 179.5° | 179.8° |
O01 | C02 | C03 | C12 | 144.2° | 84.9° |
O01 | C02 | C03 | H031 | 22.1° | 151.6° |
O01 | C02 | O27 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H042 | 119.2° | 118.9° |
C03 | C04 | C05 | H041 | 119.2° | 119.0° |
C03 | C04 | C05 | C06 | 158.8° | 162.9° |
C04 | C03 | C12 | C11 | 36.1° | 26.3° |
C04 | C03 | C12 | N13 | 161.4° | 145.3° |
C04 | C03 | C02 | C12 | 114.8° | 113.0° |
C04 | C03 | C02 | H031 | 123.1° | 123.6° |
C04 | C03 | C02 | O27 | 79.6° | 151.7° |
C04 | C03 | C12 | H031 | 118.6° | 118.4° |
C03 | C04 | C05 | C11 | 20.3° | 17.2° |
C03 | C04 | H042 | H041 | 122.3° | 122.1° |
C04 | C03 | C12 | H121 | 76.5° | 92.6° |
C04 | C05 | C06 | C11 | 179.0° | 180.0° |
C04 | C05 | C06 | O07 | 0.9° | 0.0° |
C04 | C05 | C06 | C08 | 178.9° | 180.0° |
C04 | C05 | C11 | C10 | 179.6° | 180.0° |
C04 | C05 | C11 | C12 | 2.7° | 0.0° |
C05 | C04 | C03 | C02 | 83.7° | 91.9° |
C05 | C04 | C03 | C12 | 35.3° | 26.3° |
C05 | C04 | C03 | H031 | 153.8° | 144.6° |
C05 | C04 | H042 | H041 | 122.3° | 122.3° |
C05 | C06 | O07 | C08 | 179.8° | 180.0° |
C05 | C06 | C08 | C09 | 0.4° | 0.0° |
C06 | C05 | C11 | C10 | 0.4° | 0.1° |
C06 | C05 | C11 | C12 | 178.1° | 180.0° |
C06 | C05 | C04 | H042 | 82.0° | 78.3° |
C06 | C05 | C04 | H041 | 39.6° | 43.9° |
C05 | C06 | C08 | H081 | 179.6° | 180.0° |
C05 | C06 | O07 | H071 | 180.0° | 90.0° |
O07 | C06 | C08 | C09 | 179.8° | 180.0° |
O07 | C06 | C05 | C11 | 180.0° | 180.0° |
O07 | C06 | C08 | H081 | 0.2° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.2° | 0.0° |
C08 | C06 | C05 | C11 | 0.1° | 0.0° |
C06 | C08 | C09 | H091 | 179.8° | 179.9° |
C08 | C06 | O07 | H071 | 0.2° | 90.0° |
C08 | C09 | C10 | H091 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.4° | 0.0° |
C08 | C09 | C10 | H101 | 179.6° | 179.9° |
C09 | C10 | C11 | H101 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 177.6° | 180.0° |
C09 | C10 | C11 | C05 | 0.6° | 0.1° |
C10 | C09 | C08 | H081 | 179.9° | 180.0° |
C10 | C11 | C12 | C05 | 177.2° | 180.0° |
C10 | C11 | C12 | N13 | 32.2° | 43.9° |
C10 | C11 | C12 | C03 | 158.6° | 162.8° |
C11 | C10 | C09 | H091 | 179.6° | 179.9° |
C10 | C11 | C12 | H121 | 88.3° | 78.3° |
C11 | C12 | N13 | C03 | 118.7° | 115.7° |
C11 | C12 | N13 | H121 | 119.7° | 122.1° |
C11 | C12 | N13 | C14 | 87.5° | 92.7° |
C11 | C12 | C03 | C02 | 83.5° | 91.9° |
C11 | C12 | C03 | H121 | 112.6° | 118.9° |
C11 | C12 | C03 | H031 | 154.8° | 144.7° |
C12 | C11 | C10 | H101 | 2.3° | 0.1° |
C11 | C12 | N13 | H131 | 92.5° | 87.2° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 178.7° | 180.0° |
C12 | N13 | C14 | O26 | 1.4° | 0.1° |
N13 | C12 | C03 | C02 | 41.7° | 27.1° |
N13 | C12 | C03 | H121 | 122.2° | 122.2° |
N13 | C12 | C11 | C05 | 150.6° | 136.1° |
N13 | C12 | C03 | H031 | 80.0° | 96.3° |
N13 | C14 | C15 | C16 | 165.3° | 179.7° |
N13 | C14 | C15 | O26 | 177.3° | 179.9° |
C14 | N13 | C12 | C03 | 153.8° | 151.5° |
N13 | C14 | C15 | C25 | 12.2° | 0.0° |
C14 | N13 | C12 | H121 | 32.2° | 29.4° |
C15 | C16 | C17 | H161 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.9° | 0.0° |
C16 | C15 | C25 | C24 | 1.3° | 0.5° |
C16 | C15 | C14 | C25 | 177.4° | 179.7° |
C16 | C15 | C14 | O26 | 12.1° | 0.3° |
C15 | C16 | C17 | O22 | 179.2° | 179.9° |
C16 | C15 | C25 | H251 | 178.7° | 179.7° |
C16 | C17 | C18 | O22 | 179.9° | 179.9° |
C16 | C17 | O22 | C21 | 147.3° | 147.2° |
C16 | C17 | C18 | N19 | 178.9° | 179.9° |
C16 | C17 | C18 | C24 | 0.8° | 0.0° |
C17 | C16 | C15 | C14 | 178.6° | 180.0° |
C17 | C16 | C15 | C25 | 1.1° | 0.3° |
C17 | C18 | N19 | C20 | 17.2° | 15.6° |
C18 | C17 | O22 | C21 | 32.7° | 32.8° |
C17 | C18 | N19 | C24 | 178.1° | 179.9° |
C17 | C18 | C24 | C25 | 1.0° | 0.2° |
C18 | C17 | C16 | H161 | 179.1° | 179.9° |
C17 | C18 | C24 | H241 | 179.0° | 180.0° |
C17 | C18 | N19 | H191 | 162.8° | 164.5° |
N19 | C20 | C21 | O22 | 37.9° | 31.3° |
N19 | C20 | C21 | O23 | 179.0° | 179.9° |
C20 | N19 | C18 | H191 | 180.0° | 179.9° |
C20 | N19 | C18 | C24 | 164.7° | 164.5° |
N19 | C20 | C21 | H211 | 159.0° | 88.7° |
N19 | C20 | C21 | H212 | 83.2° | 151.3° |
O22 | C21 | C20 | H211 | 121.1° | 120.0° |
O22 | C21 | C20 | H212 | 121.1° | 120.0° |
O22 | C21 | C20 | O23 | 143.1° | 148.7° |
O22 | C21 | H211 | H212 | 116.6° | 120.0° |
C21 | C20 | N19 | C18 | 1.8° | 1.6° |
C20 | C21 | O22 | C17 | 52.7° | 46.3° |
C20 | C21 | H211 | H212 | 116.6° | 119.9° |
C21 | C20 | N19 | H191 | 178.2° | 178.3° |
O23 | C20 | N19 | C18 | 179.2° | 178.4° |
O23 | C20 | C21 | H211 | 22.1° | 91.3° |
O23 | C20 | C21 | H212 | 95.8° | 28.6° |
O23 | C20 | N19 | H191 | 0.8° | 1.7° |
N19 | C18 | C24 | C25 | 179.1° | 179.9° |
N19 | C18 | C17 | O22 | 1.1° | 0.2° |
N19 | C18 | C24 | H241 | 0.9° | 0.1° |
C18 | C24 | C25 | H241 | 180.0° | 179.8° |
C18 | C24 | C25 | C15 | 1.2° | 0.5° |
C24 | C18 | C17 | O22 | 179.2° | 179.9° |
C18 | C24 | C25 | H251 | 178.7° | 179.8° |
C24 | C18 | N19 | H191 | 15.3° | 15.4° |
C24 | C25 | C15 | C14 | 178.7° | 179.7° |
C24 | C25 | C15 | H251 | 180.0° | 179.7° |
C14 | C15 | C16 | H161 | 1.4° | 0.1° |
C14 | C15 | C25 | H251 | 1.3° | 0.0° |
C15 | C14 | N13 | H131 | 1.2° | 0.0° |
O26 | C14 | C15 | C25 | 170.5° | 180.0° |
O26 | C14 | N13 | H131 | 178.6° | 180.0° |
C02 | C03 | C12 | H031 | 121.7° | 123.4° |
C02 | C03 | C04 | H042 | 157.1° | 149.2° |
C02 | C03 | C04 | H041 | 35.5° | 27.1° |
C02 | C03 | C12 | H121 | 163.9° | 149.2° |
C03 | C02 | O27 | H1 | 179.5° | 179.8° |
O27 | C02 | C03 | C12 | 35.3° | 95.3° |
O27 | C02 | C03 | H031 | 157.4° | 28.1° |
C03 | C12 | C11 | C05 | 24.2° | 17.2° |
C12 | C03 | C04 | H042 | 83.9° | 92.5° |
C12 | C03 | C04 | H041 | 154.5° | 145.4° |
C03 | C12 | N13 | H131 | 26.2° | 28.5° |
C11 | C05 | C04 | H042 | 98.8° | 101.7° |
C11 | C05 | C04 | H041 | 139.6° | 136.1° |
C05 | C11 | C10 | H101 | 179.4° | 179.9° |
C05 | C11 | C12 | H121 | 88.9° | 101.7° |
C25 | C15 | C16 | H161 | 178.9° | 179.8° |
C15 | C25 | C24 | H241 | 178.8° | 179.7° |
O22 | C17 | C16 | H161 | 0.8° | 0.2° |
C17 | O22 | C21 | H211 | 173.8° | 73.7° |
C17 | O22 | C21 | H212 | 68.4° | 166.3° |
H031 | C03 | C04 | H042 | 34.6° | 25.8° |
H031 | C03 | C04 | H041 | 87.0° | 96.3° |
H031 | C03 | C12 | H121 | 42.1° | 25.9° |
H081 | C08 | C09 | H091 | 0.1° | 0.0° |
H091 | C09 | C10 | H101 | 0.4° | 0.0° |
H121 | C12 | N13 | H131 | 147.8° | 150.6° |
H241 | C24 | C25 | H251 | 1.2° | 0.0° |