QO3
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 | 1.41Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.41Å | |
| C08 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.47Å | 1.47Å | |
| C14 | N13 | sing | 1.35Å | 1.47Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
| C20 | N19 | sing | 1.46Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.39Å | 1.47Å | |
| C24 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.55Å | |
| O26 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O27 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.51Å | |
| C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | 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 | 120.2° | 120.0° |
| O01 | C02 | O27 | 119.6° | 120.0° |
| C03 | C04 | C05 | 102.4° | 105.2° |
| C04 | C03 | C02 | 111.9° | 110.9° |
| C04 | C03 | C12 | 106.8° | 102.4° |
| C04 | C03 | H031 | 109.1° | 111.0° |
| C03 | C04 | H041 | 111.2° | 110.3° |
| C03 | C04 | H042 | 111.2° | 110.3° |
| C04 | C05 | C06 | 131.9° | 130.4° |
| C04 | C05 | C11 | 108.0° | 109.8° |
| C05 | C04 | H041 | 111.2° | 110.3° |
| C05 | C04 | H042 | 111.2° | 110.4° |
| C05 | C06 | O07 | 123.4° | 119.9° |
| C05 | C06 | C08 | 119.6° | 120.1° |
| C06 | C05 | C11 | 120.1° | 119.8° |
| O07 | C06 | C08 | 116.9° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.1° |
| C06 | C08 | C09 | 119.9° | 119.9° |
| C06 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | C10 | 121.3° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.1° |
| C08 | C09 | H091 | 119.4° | 120.0° |
| C09 | C10 | C11 | 119.6° | 120.3° |
| C09 | C10 | H101 | 120.2° | 119.8° |
| C10 | C09 | H091 | 119.3° | 120.0° |
| C10 | C11 | C12 | 130.0° | 130.4° |
| C10 | C11 | C05 | 119.5° | 119.9° |
| C11 | C10 | H101 | 120.2° | 119.8° |
| C11 | C12 | N13 | 113.1° | 110.3° |
| C11 | C12 | C03 | 102.3° | 105.2° |
| C12 | C11 | C05 | 110.6° | 109.8° |
| C11 | C12 | H121 | 108.5° | 110.3° |
| C12 | N13 | C14 | 122.5° | 120.0° |
| N13 | C12 | C03 | 114.4° | 110.3° |
| N13 | C12 | H121 | 109.4° | 110.3° |
| C12 | N13 | H131 | 118.7° | 120.0° |
| N13 | C14 | C15 | 118.2° | 120.0° |
| N13 | C14 | O26 | 121.0° | 120.0° |
| C14 | N13 | H131 | 118.7° | 120.0° |
| C15 | C16 | N17 | 121.7° | 120.5° |
| C16 | C15 | C14 | 119.8° | 120.5° |
| C16 | C15 | C25 | 118.8° | 119.0° |
| C15 | C16 | H161 | 119.1° | 119.7° |
| C16 | N17 | C18 | 120.5° | 121.6° |
| N17 | C16 | H161 | 119.2° | 119.7° |
| N17 | C18 | N19 | 120.5° | 119.5° |
| N17 | C18 | C24 | 121.5° | 120.9° |
| N19 | C20 | C21 | 112.5° | 109.5° |
| C20 | N19 | C18 | 120.1° | 120.0° |
| N19 | C20 | H201 | 108.7° | 109.5° |
| N19 | C20 | H202 | 108.7° | 109.4° |
| C20 | N19 | H191 | 106.8° | 120.0° |
| C20 | C21 | C22 | 115.1° | 117.5° |
| C20 | C21 | C23 | 117.2° | 117.5° |
| C21 | C20 | H201 | 108.7° | 109.5° |
| C21 | C20 | H202 | 108.7° | 109.5° |
| C20 | C21 | H211 | 117.1° | 115.6° |
| C21 | C22 | C23 | 60.1° | 60.0° |
| C22 | C21 | C23 | 60.0° | 60.0° |
| C22 | C21 | H211 | 117.6° | 117.5° |
| C21 | C22 | H221 | 120.0° | 117.5° |
| C21 | C22 | H222 | 120.0° | 117.6° |
| C22 | C23 | C21 | 59.9° | 60.0° |
| C23 | C22 | H221 | 120.0° | 117.5° |
| C23 | C22 | H222 | 120.0° | 117.6° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| N19 | C18 | C24 | 118.0° | 119.5° |
| C18 | N19 | H191 | 106.7° | 120.0° |
| C18 | C24 | C25 | 119.1° | 119.4° |
| C18 | C24 | H241 | 120.5° | 120.3° |
| C24 | C25 | C15 | 118.4° | 118.5° |
| C25 | C24 | H241 | 120.5° | 120.3° |
| C24 | C25 | H251 | 120.8° | 120.8° |
| C15 | C14 | O26 | 120.9° | 120.0° |
| C14 | C15 | C25 | 121.3° | 120.5° |
| C03 | C02 | O27 | 120.2° | 120.0° |
| C02 | C03 | C12 | 110.8° | 110.8° |
| C02 | C03 | H031 | 108.9° | 110.8° |
| C02 | O27 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 108.9° | 110.3° |
| C12 | C03 | H031 | 109.2° | 110.8° |
| C15 | C25 | H251 | 120.8° | 120.7° |
| C23 | C21 | H211 | 117.5° | 117.5° |
| C21 | C23 | H231 | 120.0° | 117.5° |
| C21 | C23 | H232 | 120.0° | 117.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 110.3° |
| H221 | C22 | H222 | 109.5° | 115.5° |
| H231 | C23 | H232 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 24.1° | 18.3° |
| O01 | C02 | C03 | O27 | 179.6° | 179.9° |
| O01 | C02 | C03 | C12 | 95.0° | 94.7° |
| O01 | C02 | C03 | H031 | 144.7° | 142.0° |
| O01 | C02 | O27 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H041 | 118.8° | 118.9° |
| C03 | C04 | C05 | H042 | 118.8° | 118.9° |
| C03 | C04 | C05 | C06 | 160.9° | 162.9° |
| C04 | C03 | C12 | C11 | 30.4° | 26.3° |
| C04 | C03 | C12 | N13 | 92.3° | 92.6° |
| C04 | C03 | C02 | C12 | 119.1° | 113.0° |
| C04 | C03 | C02 | H031 | 120.7° | 123.6° |
| C04 | C03 | C02 | O27 | 156.4° | 161.6° |
| C04 | C03 | C12 | H031 | 117.9° | 118.4° |
| C03 | C04 | C05 | C11 | 18.7° | 17.2° |
| C04 | C03 | C12 | H121 | 145.0° | 145.3° |
| C03 | C04 | H041 | H042 | 123.3° | 122.0° |
| C04 | C05 | C06 | C11 | 179.5° | 179.9° |
| C04 | C05 | C06 | O07 | 0.0° | 0.1° |
| C04 | C05 | C06 | C08 | 179.5° | 180.0° |
| C04 | C05 | C11 | C10 | 179.5° | 180.0° |
| C04 | C05 | C11 | C12 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 152.0° | 144.5° |
| C05 | C04 | C03 | C12 | 30.6° | 26.3° |
| C05 | C04 | C03 | H031 | 87.4° | 92.0° |
| C05 | C04 | H041 | H042 | 123.3° | 122.2° |
| C05 | C06 | O07 | C08 | 179.5° | 179.9° |
| C05 | C06 | C08 | C09 | 0.0° | 0.1° |
| C06 | C05 | C11 | C10 | 0.1° | 0.0° |
| C06 | C05 | C11 | C12 | 179.5° | 180.0° |
| C06 | C05 | C04 | H041 | 80.3° | 78.3° |
| C06 | C05 | C04 | H042 | 42.0° | 43.9° |
| C05 | C06 | C08 | H081 | 180.0° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 179.5° | 180.0° |
| O07 | C06 | C05 | C11 | 179.5° | 180.0° |
| O07 | C06 | C08 | H081 | 0.5° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C06 | C05 | C11 | 0.0° | 0.1° |
| C06 | C08 | C09 | H091 | 179.8° | 180.0° |
| C08 | C06 | O07 | H071 | 0.5° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.5° | 180.0° |
| C09 | C10 | C11 | C05 | 0.2° | 0.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C10 | C11 | C12 | C05 | 179.3° | 180.0° |
| C10 | C11 | C12 | N13 | 75.8° | 78.2° |
| C10 | C11 | C12 | C03 | 160.6° | 162.8° |
| C10 | C11 | C12 | H121 | 45.7° | 43.9° |
| C11 | C10 | C09 | H091 | 179.7° | 180.0° |
| C11 | C12 | N13 | C03 | 116.6° | 115.8° |
| C11 | C12 | N13 | H121 | 121.0° | 122.1° |
| C11 | C12 | N13 | C14 | 63.2° | 87.8° |
| C11 | C12 | C03 | C02 | 152.5° | 144.5° |
| C11 | C12 | C03 | H121 | 114.6° | 119.0° |
| C12 | C11 | C10 | H101 | 0.5° | 0.0° |
| C11 | C12 | C03 | H031 | 87.5° | 92.1° |
| C11 | C12 | N13 | H131 | 116.8° | 92.3° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 178.0° | 180.0° |
| C12 | N13 | C14 | O26 | 0.5° | 0.0° |
| N13 | C12 | C03 | C02 | 29.8° | 25.6° |
| N13 | C12 | C03 | H121 | 122.7° | 122.1° |
| N13 | C12 | C11 | C05 | 104.9° | 101.8° |
| N13 | C12 | C03 | H031 | 149.8° | 149.0° |
| N13 | C14 | C15 | C16 | 158.2° | 0.0° |
| N13 | C14 | C15 | O26 | 178.5° | 180.0° |
| C14 | N13 | C12 | C03 | 179.8° | 156.5° |
| N13 | C14 | C15 | C25 | 19.7° | 180.0° |
| C14 | N13 | C12 | H121 | 57.8° | 34.3° |
| C15 | C16 | N17 | H161 | 180.0° | 179.9° |
| C15 | C16 | N17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C25 | C24 | 1.1° | 0.0° |
| C16 | C15 | C14 | C25 | 177.8° | 180.0° |
| C16 | C15 | C14 | O26 | 20.3° | 180.0° |
| C16 | C15 | C25 | H251 | 178.9° | 180.0° |
| C16 | N17 | C18 | N19 | 179.5° | 179.7° |
| C16 | N17 | C18 | C24 | 0.7° | 0.0° |
| N17 | C16 | C15 | C14 | 178.8° | 180.0° |
| N17 | C16 | C15 | C25 | 0.9° | 0.0° |
| N17 | C18 | N19 | C20 | 3.0° | 180.0° |
| N17 | C18 | N19 | C24 | 178.9° | 179.7° |
| N17 | C18 | C24 | C25 | 0.5° | 0.0° |
| C18 | N17 | C16 | H161 | 179.9° | 180.0° |
| N17 | C18 | C24 | H241 | 179.5° | 180.0° |
| N17 | C18 | N19 | H191 | 118.5° | 0.0° |
| N19 | C20 | C21 | H201 | 120.4° | 120.0° |
| N19 | C20 | C21 | H202 | 120.4° | 120.0° |
| N19 | C20 | C21 | C22 | 154.8° | 116.4° |
| C20 | N19 | C18 | H191 | 121.5° | 180.0° |
| C20 | N19 | C18 | C24 | 175.9° | 0.3° |
| N19 | C20 | C21 | C23 | 87.2° | 175.0° |
| N19 | C20 | H201 | H202 | 118.6° | 119.9° |
| N19 | C20 | C21 | H211 | 60.6° | 29.3° |
| C20 | C21 | C22 | C23 | 108.2° | 107.5° |
| C20 | C21 | C22 | H211 | 144.4° | 145.0° |
| C21 | C20 | N19 | C18 | 79.6° | 180.0° |
| C20 | C21 | C23 | H211 | 147.7° | 145.1° |
| C21 | C20 | H201 | H202 | 118.6° | 120.0° |
| C20 | C21 | C22 | H221 | 1.3° | 0.0° |
| C20 | C21 | C22 | H222 | 142.3° | 144.9° |
| C20 | C21 | C23 | H231 | 4.7° | 145.1° |
| C20 | C21 | C23 | H232 | 145.8° | 0.1° |
| C21 | C20 | N19 | H191 | 158.9° | 0.1° |
| C21 | C22 | C23 | H221 | 109.5° | 107.5° |
| C21 | C22 | C23 | H222 | 109.5° | 107.6° |
| C22 | C21 | C23 | H211 | 107.6° | 107.5° |
| C22 | C21 | C20 | H201 | 34.4° | 3.7° |
| C22 | C21 | C20 | H202 | 84.7° | 123.7° |
| C21 | C22 | H221 | H222 | 144.7° | 145.7° |
| C21 | C22 | C23 | H231 | 109.4° | 107.5° |
| C21 | C22 | C23 | H232 | 109.4° | 107.5° |
| C23 | C22 | H221 | H222 | 144.7° | 145.7° |
| C22 | C23 | H231 | H232 | 144.8° | 145.7° |
| N19 | C18 | C24 | C25 | 179.3° | 179.7° |
| C18 | N19 | C20 | H201 | 159.9° | 59.9° |
| C18 | N19 | C20 | H202 | 40.8° | 60.0° |
| N19 | C18 | C24 | H241 | 0.6° | 0.4° |
| C18 | C24 | C25 | H241 | 180.0° | 179.9° |
| C18 | C24 | C25 | C15 | 0.4° | 0.0° |
| C18 | C24 | C25 | H251 | 179.6° | 180.0° |
| C24 | C18 | N19 | H191 | 62.6° | 179.7° |
| C24 | C25 | C15 | C14 | 178.9° | 180.0° |
| C24 | C25 | C15 | H251 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 1.1° | 0.1° |
| C14 | C15 | C25 | H251 | 1.0° | 0.0° |
| C15 | C14 | N13 | H131 | 2.0° | 0.0° |
| O26 | C14 | C15 | C25 | 161.8° | 0.0° |
| O26 | C14 | N13 | H131 | 179.5° | 180.0° |
| C02 | C03 | C12 | H031 | 120.0° | 123.4° |
| C02 | C03 | C12 | H121 | 92.9° | 96.5° |
| C02 | C03 | C04 | H041 | 33.2° | 25.6° |
| C02 | C03 | C04 | H042 | 89.1° | 96.4° |
| C03 | C02 | O27 | H1 | 179.6° | 180.0° |
| O27 | C02 | C03 | C12 | 84.5° | 85.4° |
| O27 | C02 | C03 | H031 | 35.7° | 37.9° |
| C03 | C12 | C11 | C05 | 18.7° | 17.1° |
| C12 | C03 | C04 | H041 | 88.3° | 92.6° |
| C12 | C03 | C04 | H042 | 149.4° | 145.3° |
| C03 | C12 | N13 | H131 | 0.2° | 23.5° |
| C05 | C11 | C12 | H121 | 133.6° | 136.1° |
| C05 | C11 | C10 | H101 | 179.8° | 180.0° |
| C11 | C05 | C04 | H041 | 100.1° | 101.7° |
| C11 | C05 | C04 | H042 | 137.5° | 136.1° |
| C25 | C15 | C16 | H161 | 179.0° | 180.0° |
| C15 | C25 | C24 | H241 | 179.6° | 180.0° |
| C23 | C21 | C20 | H201 | 33.3° | 64.9° |
| C23 | C21 | C20 | H202 | 152.4° | 55.0° |
| C21 | C23 | H231 | H232 | 144.8° | 145.7° |
| H121 | C12 | C03 | H031 | 27.1° | 26.9° |
| H121 | C12 | N13 | H131 | 122.2° | 145.6° |
| H101 | C10 | C09 | H091 | 0.2° | 0.1° |
| H201 | C20 | C21 | H211 | 178.9° | 149.3° |
| H201 | C20 | N19 | H191 | 38.4° | 120.0° |
| H202 | C20 | C21 | H211 | 59.8° | 90.7° |
| H202 | C20 | N19 | H191 | 80.7° | 120.0° |
| H031 | C03 | C04 | H041 | 153.7° | 149.1° |
| H031 | C03 | C04 | H042 | 31.5° | 27.1° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
| H211 | C21 | C22 | H221 | 143.1° | 145.0° |
| H211 | C21 | C22 | H222 | 2.1° | 0.0° |
| H211 | C21 | C23 | H231 | 143.0° | 0.0° |
| H211 | C21 | C23 | H232 | 1.9° | 145.0° |
| H221 | C22 | C23 | H231 | 0.1° | 145.0° |
| H221 | C22 | C23 | H232 | 141.1° | 0.0° |
| H222 | C22 | C23 | H231 | 141.1° | 0.1° |
| H222 | C22 | C23 | H232 | 0.1° | 144.9° |
| H241 | C24 | C25 | H251 | 0.4° | 0.0° |
