QW3
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 | 1.52Å | |
C05 | C04 | sing | 1.51Å | 1.57Å | |
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 | 1.39Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.54Å | |
N13 | C12 | sing | 1.46Å | 1.46Å | |
C14 | N13 | sing | 1.35Å | 1.47Å | |
C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
O17 | C16 | sing | 1.36Å | 1.39Å | |
C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | N20 | sing | 1.35Å | 1.44Å | |
C23 | N22 | sing | 1.46Å | 1.45Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
C25 | C24 | sing | 1.53Å | 1.53Å | |
N22 | C21 | sing | 1.35Å | 1.44Å | |
O26 | C21 | doub | 1.22Å | 1.18Å | |
N20 | C19 | sing | 1.39Å | 1.44Å | |
C27 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C28 | C27 | doub | 1.37Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.47Å | 1.54Å | |
O29 | C14 | doub | 1.22Å | 1.19Å | |
C03 | C02 | sing | 1.51Å | 1.52Å | |
O30 | C02 | sing | 1.34Å | 1.26Å | |
C03 | C12 | sing | 1.54Å | 1.50Å | |
C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
C23 | C25 | sing | 1.53Å | 1.53Å | |
C18 | H181 | 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 | 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 | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
N20 | H201 | sing | 0.97Å | 1.00Å | |
N22 | H221 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O17 | H171 | sing | 0.97Å | 0.95Å | |
O30 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 119.9° | 120.0° |
O01 | C02 | O30 | 120.7° | 120.0° |
C03 | C04 | C05 | 101.9° | 105.2° |
C04 | C03 | C02 | 112.4° | 110.8° |
C04 | C03 | C12 | 105.6° | 102.4° |
C04 | C03 | H031 | 109.3° | 110.9° |
C03 | C04 | H042 | 111.3° | 110.3° |
C03 | C04 | H041 | 111.3° | 110.3° |
C04 | C05 | C06 | 132.7° | 130.4° |
C04 | C05 | C11 | 108.2° | 109.7° |
C05 | C04 | H042 | 111.3° | 110.3° |
C05 | C04 | H041 | 111.3° | 110.4° |
C05 | C06 | O07 | 121.4° | 119.9° |
C05 | C06 | C08 | 119.9° | 120.1° |
C06 | C05 | C11 | 119.1° | 119.8° |
O07 | C06 | C08 | 118.8° | 119.9° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 121.0° | 119.8° |
C06 | C08 | H081 | 119.5° | 120.0° |
C08 | C09 | C10 | 119.9° | 120.0° |
C09 | C08 | H081 | 119.5° | 120.1° |
C08 | C09 | H091 | 120.1° | 120.0° |
C09 | C10 | C11 | 119.9° | 120.3° |
C09 | C10 | H101 | 120.1° | 119.9° |
C10 | C09 | H091 | 120.0° | 120.0° |
C10 | C11 | C12 | 130.1° | 130.4° |
C10 | C11 | C05 | 120.4° | 119.8° |
C11 | C10 | H101 | 120.1° | 119.8° |
C11 | C12 | N13 | 112.9° | 110.3° |
C11 | C12 | C03 | 102.8° | 105.1° |
C12 | C11 | C05 | 109.6° | 109.8° |
C11 | C12 | H121 | 109.0° | 110.3° |
C12 | N13 | C14 | 119.2° | 120.0° |
N13 | C12 | C03 | 112.4° | 110.4° |
N13 | C12 | H121 | 110.1° | 110.3° |
C12 | N13 | H131 | 120.4° | 120.0° |
N13 | C14 | C15 | 117.8° | 120.0° |
N13 | C14 | O29 | 121.1° | 120.0° |
C14 | N13 | H131 | 120.4° | 120.0° |
C15 | C16 | O17 | 121.3° | 120.2° |
C15 | C16 | C18 | 121.3° | 119.6° |
C16 | C15 | C14 | 119.3° | 120.1° |
C16 | C15 | C28 | 120.4° | 119.8° |
O17 | C16 | C18 | 117.4° | 120.1° |
C16 | O17 | H171 | 109.5° | 114.0° |
C16 | C18 | C19 | 117.4° | 119.9° |
C16 | C18 | H181 | 121.3° | 120.0° |
C18 | C19 | N20 | 122.4° | 119.8° |
C18 | C19 | C27 | 122.6° | 120.3° |
C19 | C18 | H181 | 121.3° | 120.1° |
N20 | C21 | N22 | 111.3° | 120.0° |
N20 | C21 | O26 | 125.0° | 120.0° |
C21 | N20 | C19 | 125.7° | 120.0° |
C21 | N20 | H201 | 117.2° | 120.0° |
N22 | C23 | C24 | 116.8° | 117.6° |
C23 | N22 | C21 | 120.7° | 120.1° |
N22 | C23 | C25 | 112.7° | 117.5° |
N22 | C23 | H231 | 119.0° | 115.5° |
C23 | N22 | H221 | 119.6° | 120.0° |
C23 | C24 | C25 | 59.8° | 60.0° |
C24 | C23 | C25 | 60.0° | 60.0° |
C24 | C23 | H231 | 117.3° | 117.5° |
C23 | C24 | H242 | 120.0° | 117.5° |
C23 | C24 | H241 | 120.0° | 117.5° |
C24 | C25 | C23 | 60.1° | 60.0° |
C25 | C24 | H242 | 120.0° | 117.5° |
C25 | C24 | H241 | 120.1° | 117.5° |
C24 | C25 | H251 | 120.0° | 117.5° |
C24 | C25 | H252 | 119.9° | 117.5° |
N22 | C21 | O26 | 123.7° | 119.9° |
C21 | N22 | H221 | 119.6° | 120.0° |
N20 | C19 | C27 | 114.9° | 119.9° |
C19 | N20 | H201 | 117.1° | 120.0° |
C19 | C27 | C28 | 119.5° | 120.4° |
C19 | C27 | H271 | 120.2° | 119.8° |
C27 | C28 | C15 | 118.8° | 120.1° |
C28 | C27 | H271 | 120.3° | 119.8° |
C27 | C28 | H281 | 120.6° | 120.0° |
C15 | C14 | O29 | 121.1° | 120.0° |
C14 | C15 | C28 | 120.2° | 120.1° |
C03 | C02 | O30 | 119.4° | 120.0° |
C02 | C03 | C12 | 110.7° | 110.8° |
C02 | C03 | H031 | 109.2° | 110.7° |
C02 | O30 | H1 | 109.5° | 117.0° |
C03 | C12 | H121 | 109.4° | 110.3° |
C12 | C03 | H031 | 109.5° | 110.8° |
C15 | C28 | H281 | 120.6° | 120.0° |
C25 | C23 | H231 | 117.4° | 117.5° |
C23 | C25 | H251 | 120.0° | 117.5° |
C23 | C25 | H252 | 120.0° | 117.5° |
H042 | C04 | H041 | 109.5° | 110.3° |
H242 | C24 | H241 | 109.4° | 115.6° |
H251 | C25 | H252 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 19.6° | 27.3° |
O01 | C02 | C03 | O30 | 179.7° | 180.0° |
O01 | C02 | C03 | C12 | 98.3° | 85.7° |
O01 | C02 | C03 | H031 | 141.1° | 150.9° |
O01 | C02 | O30 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H042 | 118.8° | 118.9° |
C03 | C04 | C05 | H041 | 118.7° | 119.0° |
C03 | C04 | C05 | C06 | 159.4° | 162.8° |
C04 | C03 | C12 | C11 | 33.2° | 26.3° |
C04 | C03 | C12 | N13 | 88.5° | 92.6° |
C04 | C03 | C02 | C12 | 117.9° | 113.0° |
C04 | C03 | C02 | H031 | 121.5° | 123.6° |
C04 | C03 | C02 | O30 | 160.7° | 152.8° |
C04 | C03 | C12 | H031 | 117.6° | 118.4° |
C03 | C04 | C05 | C11 | 20.7° | 17.2° |
C04 | C03 | C12 | H121 | 148.9° | 145.2° |
C03 | C04 | H042 | H041 | 123.5° | 122.1° |
C04 | C05 | C06 | C11 | 179.9° | 180.0° |
C04 | C05 | C06 | O07 | 0.3° | 0.0° |
C04 | C05 | C06 | C08 | 179.9° | 180.0° |
C04 | C05 | C11 | C10 | 179.4° | 180.0° |
C04 | C05 | C11 | C12 | 0.5° | 0.0° |
C05 | C04 | C03 | C02 | 154.1° | 144.6° |
C05 | C04 | C03 | C12 | 33.2° | 26.3° |
C05 | C04 | C03 | H031 | 84.5° | 92.0° |
C05 | C04 | H042 | H041 | 123.5° | 122.2° |
C05 | C06 | O07 | C08 | 179.8° | 180.0° |
C05 | C06 | C08 | C09 | 0.1° | 0.0° |
C06 | C05 | C11 | C10 | 0.6° | 0.0° |
C06 | C05 | C11 | C12 | 179.6° | 180.0° |
C06 | C05 | C04 | H042 | 81.9° | 78.3° |
C06 | C05 | C04 | H041 | 40.6° | 43.8° |
C05 | C06 | C08 | H081 | 179.9° | 180.0° |
C05 | C06 | O07 | H071 | 180.0° | 90.0° |
O07 | C06 | C08 | C09 | 179.9° | 180.0° |
O07 | C06 | C05 | C11 | 179.6° | 180.0° |
O07 | C06 | C08 | H081 | 0.1° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.0° | 0.0° |
C08 | C06 | C05 | C11 | 0.2° | 0.0° |
C06 | C08 | C09 | H091 | 180.0° | 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° | 180.0° |
C09 | C10 | C11 | H101 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 179.5° | 179.9° |
C09 | C10 | C11 | C05 | 0.7° | 0.0° |
C10 | C09 | C08 | H081 | 180.0° | 180.0° |
C10 | C11 | C12 | C05 | 178.8° | 180.0° |
C10 | C11 | C12 | N13 | 80.0° | 78.1° |
C10 | C11 | C12 | C03 | 158.6° | 162.8° |
C10 | C11 | C12 | H121 | 42.6° | 44.0° |
C11 | C10 | C09 | H091 | 179.6° | 179.9° |
C11 | C12 | N13 | C03 | 115.7° | 115.8° |
C11 | C12 | N13 | H121 | 122.0° | 122.1° |
C11 | C12 | N13 | C14 | 71.4° | 82.4° |
C11 | C12 | C03 | C02 | 155.2° | 144.6° |
C11 | C12 | C03 | H121 | 115.7° | 118.9° |
C12 | C11 | C10 | H101 | 0.6° | 0.0° |
C11 | C12 | C03 | H031 | 84.4° | 92.0° |
C11 | C12 | N13 | H131 | 108.6° | 97.6° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 177.6° | 180.0° |
C12 | N13 | C14 | O29 | 0.2° | 0.0° |
N13 | C12 | C03 | C02 | 33.5° | 25.6° |
N13 | C12 | C03 | H121 | 122.6° | 122.2° |
N13 | C12 | C11 | C05 | 101.1° | 101.8° |
N13 | C12 | C03 | H031 | 154.0° | 149.0° |
N13 | C14 | C15 | C16 | 167.3° | 180.0° |
N13 | C14 | C15 | O29 | 177.4° | 180.0° |
C14 | N13 | C12 | C03 | 172.9° | 161.8° |
N13 | C14 | C15 | C28 | 10.4° | 0.0° |
C14 | N13 | C12 | H121 | 50.6° | 39.6° |
C15 | C16 | O17 | C18 | 179.6° | 180.0° |
C15 | C16 | C18 | C19 | 1.0° | 0.3° |
C16 | C15 | C28 | C27 | 1.2° | 0.5° |
C16 | C15 | C14 | C28 | 177.8° | 179.9° |
C16 | C15 | C14 | O29 | 10.0° | 0.0° |
C15 | C16 | C18 | H181 | 179.0° | 180.0° |
C16 | C15 | C28 | H281 | 178.8° | 180.0° |
C15 | C16 | O17 | H171 | 2.1° | 90.0° |
O17 | C16 | C18 | C19 | 178.6° | 179.7° |
O17 | C16 | C15 | C14 | 2.0° | 0.1° |
O17 | C16 | C15 | C28 | 179.8° | 180.0° |
O17 | C16 | C18 | H181 | 1.4° | 0.1° |
C16 | C18 | C19 | H181 | 180.0° | 179.7° |
C16 | C18 | C19 | N20 | 178.4° | 180.0° |
C16 | C18 | C19 | C27 | 2.0° | 0.0° |
C18 | C16 | C15 | C14 | 178.3° | 180.0° |
C18 | C16 | C15 | C28 | 0.6° | 0.0° |
C18 | C16 | O17 | H171 | 177.5° | 90.0° |
C18 | C19 | N20 | C21 | 0.7° | 144.6° |
C18 | C19 | N20 | C27 | 176.6° | 179.9° |
C18 | C19 | C27 | C28 | 1.4° | 0.6° |
C18 | C19 | C27 | H271 | 178.6° | 180.0° |
C18 | C19 | N20 | H201 | 179.3° | 35.4° |
N20 | C21 | N22 | C23 | 178.8° | 180.0° |
N20 | C21 | N22 | O26 | 178.9° | 179.9° |
C21 | N20 | C19 | H201 | 180.0° | 180.0° |
C21 | N20 | C19 | C27 | 177.3° | 35.3° |
N20 | C21 | N22 | H221 | 1.2° | 0.0° |
N22 | C23 | C24 | C25 | 102.0° | 107.5° |
N22 | C23 | C24 | H231 | 150.6° | 145.0° |
C23 | N22 | C21 | H221 | 180.0° | 180.0° |
C23 | N22 | C21 | O26 | 0.1° | 0.0° |
N22 | C23 | C25 | H231 | 143.9° | 144.9° |
N22 | C23 | C24 | H242 | 148.6° | 145.0° |
N22 | C23 | C24 | H241 | 7.4° | 0.0° |
N22 | C23 | C25 | H251 | 141.7° | 0.1° |
N22 | C23 | C25 | H252 | 0.7° | 145.0° |
C23 | C24 | C25 | H242 | 109.5° | 107.5° |
C23 | C24 | C25 | H241 | 109.4° | 107.4° |
C24 | C23 | N22 | C21 | 116.4° | 136.4° |
C24 | C23 | C25 | H231 | 107.3° | 107.5° |
C23 | C24 | H242 | H241 | 144.8° | 145.7° |
C23 | C24 | C25 | H251 | 109.5° | 107.5° |
C23 | C24 | C25 | H252 | 109.5° | 107.6° |
C24 | C23 | N22 | H221 | 63.6° | 43.6° |
C25 | C24 | H242 | H241 | 144.8° | 145.7° |
C24 | C25 | H251 | H252 | 144.7° | 145.6° |
N22 | C21 | N20 | C19 | 177.4° | 175.9° |
C21 | N22 | C23 | C25 | 176.9° | 154.9° |
C21 | N22 | C23 | H231 | 33.7° | 9.3° |
N22 | C21 | N20 | H201 | 2.6° | 4.1° |
O26 | C21 | N20 | C19 | 3.7° | 4.0° |
O26 | C21 | N20 | H201 | 176.3° | 176.0° |
O26 | C21 | N22 | H221 | 179.9° | 180.0° |
N20 | C19 | C27 | C28 | 178.0° | 179.4° |
N20 | C19 | C18 | H181 | 1.6° | 0.3° |
N20 | C19 | C27 | H271 | 1.9° | 0.0° |
C19 | C27 | C28 | H271 | 180.0° | 179.4° |
C19 | C27 | C28 | C15 | 0.3° | 0.9° |
C27 | C19 | C18 | H181 | 178.0° | 179.7° |
C19 | C27 | C28 | H281 | 179.8° | 179.7° |
C27 | C19 | N20 | H201 | 2.7° | 144.7° |
C27 | C28 | C15 | C14 | 179.0° | 179.4° |
C27 | C28 | C15 | H281 | 180.0° | 179.4° |
C14 | C15 | C28 | H281 | 1.1° | 0.0° |
C15 | C14 | N13 | H131 | 2.4° | 0.0° |
O29 | C14 | C15 | C28 | 172.2° | 180.0° |
O29 | C14 | N13 | H131 | 179.8° | 180.0° |
C02 | C03 | C12 | H031 | 120.5° | 123.4° |
C02 | C03 | C12 | H121 | 89.1° | 96.5° |
C02 | C03 | C04 | H042 | 35.3° | 25.7° |
C02 | C03 | C04 | H041 | 87.2° | 96.4° |
C03 | C02 | O30 | H1 | 179.7° | 180.0° |
O30 | C02 | C03 | C12 | 81.5° | 94.3° |
O30 | C02 | C03 | H031 | 39.2° | 29.2° |
C03 | C12 | C11 | C05 | 20.3° | 17.2° |
C12 | C03 | C04 | H042 | 85.5° | 92.6° |
C12 | C03 | C04 | H041 | 152.0° | 145.4° |
C03 | C12 | N13 | H131 | 7.1° | 18.2° |
C05 | C11 | C12 | H121 | 136.3° | 136.1° |
C05 | C11 | C10 | H101 | 179.3° | 179.9° |
C11 | C05 | C04 | H042 | 98.1° | 101.7° |
C11 | C05 | C04 | H041 | 139.4° | 136.2° |
C15 | C28 | C27 | H271 | 179.8° | 179.7° |
C23 | C25 | H251 | H252 | 144.7° | 145.8° |
C25 | C23 | N22 | H221 | 3.1° | 25.1° |
H121 | C12 | C03 | H031 | 31.4° | 26.8° |
H121 | C12 | N13 | H131 | 129.4° | 140.3° |
H101 | C10 | C09 | H091 | 0.4° | 0.2° |
H031 | C03 | C04 | H042 | 156.8° | 149.1° |
H031 | C03 | C04 | H041 | 34.3° | 27.1° |
H081 | C08 | C09 | H091 | 0.0° | 0.1° |
H231 | C23 | C24 | H242 | 2.0° | 0.0° |
H231 | C23 | C24 | H241 | 143.1° | 145.0° |
H231 | C23 | C25 | H251 | 2.2° | 145.0° |
H231 | C23 | C25 | H252 | 143.2° | 0.1° |
H231 | C23 | N22 | H221 | 146.3° | 170.7° |
H242 | C24 | C25 | H251 | 0.0° | 145.0° |
H242 | C24 | C25 | H252 | 141.0° | 0.0° |
H241 | C24 | C25 | H251 | 141.1° | 0.1° |
H241 | C24 | C25 | H252 | 0.1° | 145.0° |
H271 | C27 | C28 | H281 | 0.2° | 0.3° |