QOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.27Å | |
| C04 | C03 | sing | 1.54Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| 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 | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.38Å | 1.45Å | |
| C24 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.52Å | |
| O26 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O27 | C02 | sing | 1.34Å | 1.27Å | |
| C03 | C12 | sing | 1.54Å | 1.51Å | |
| C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | 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 | 117.4° | 120.0° |
| O01 | C02 | O27 | 122.6° | 120.0° |
| C03 | C04 | C05 | 106.6° | 105.2° |
| C04 | C03 | C02 | 115.1° | 110.8° |
| C04 | C03 | C12 | 105.4° | 102.3° |
| C04 | C03 | H031 | 108.4° | 111.0° |
| C03 | C04 | H042 | 110.1° | 110.4° |
| C03 | C04 | H041 | 110.2° | 110.3° |
| C04 | C05 | C06 | 131.1° | 130.4° |
| C04 | C05 | C11 | 108.6° | 109.7° |
| C05 | C04 | H042 | 110.2° | 110.3° |
| C05 | C04 | H041 | 110.2° | 110.3° |
| C05 | C06 | O07 | 120.1° | 119.9° |
| C05 | C06 | C08 | 120.0° | 120.1° |
| C06 | C05 | C11 | 120.3° | 119.8° |
| O07 | C06 | C08 | 120.0° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 120.0° | 119.9° |
| C06 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 120.0° | 120.4° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 120.0° | 119.8° |
| C10 | C11 | C12 | 130.4° | 130.4° |
| C10 | C11 | C05 | 119.6° | 119.9° |
| C11 | C10 | H101 | 120.0° | 119.8° |
| C11 | C12 | N13 | 108.7° | 110.3° |
| C11 | C12 | C03 | 106.8° | 105.2° |
| C12 | C11 | C05 | 109.9° | 109.7° |
| C11 | C12 | H121 | 108.1° | 110.3° |
| C12 | N13 | C14 | 121.6° | 120.0° |
| N13 | C12 | C03 | 115.0° | 110.3° |
| N13 | C12 | H121 | 109.4° | 110.3° |
| C12 | N13 | H131 | 119.2° | 120.0° |
| N13 | C14 | C15 | 116.1° | 120.0° |
| N13 | C14 | O26 | 121.7° | 120.0° |
| C14 | N13 | H131 | 119.2° | 120.0° |
| C15 | C16 | N17 | 121.7° | 120.5° |
| C16 | C15 | C14 | 116.4° | 120.4° |
| C16 | C15 | C25 | 121.3° | 119.1° |
| C15 | C16 | H161 | 119.2° | 119.8° |
| C16 | N17 | C18 | 118.6° | 121.6° |
| N17 | C16 | H161 | 119.1° | 119.7° |
| N17 | C18 | N19 | 119.6° | 119.5° |
| N17 | C18 | C24 | 122.9° | 121.0° |
| N19 | C20 | C21 | 112.6° | 109.5° |
| C20 | N19 | C18 | 119.9° | 120.0° |
| N19 | C20 | H202 | 108.7° | 109.5° |
| N19 | C20 | H201 | 108.7° | 109.5° |
| C20 | N19 | H191 | 106.8° | 120.0° |
| C20 | C21 | C22 | 116.8° | 117.6° |
| C20 | C21 | C23 | 114.9° | 117.5° |
| C21 | C20 | H202 | 108.7° | 109.5° |
| C21 | C20 | H201 | 108.7° | 109.4° |
| C20 | C21 | H211 | 117.4° | 115.5° |
| C21 | C22 | C23 | 59.7° | 60.0° |
| C22 | C21 | C23 | 60.0° | 60.0° |
| C22 | C21 | H211 | 117.6° | 117.5° |
| C21 | C22 | H222 | 120.0° | 117.5° |
| C21 | C22 | H221 | 120.0° | 117.4° |
| C22 | C23 | C21 | 60.3° | 60.0° |
| C23 | C22 | H222 | 120.0° | 117.5° |
| C23 | C22 | H221 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| N19 | C18 | C24 | 117.5° | 119.5° |
| C18 | N19 | H191 | 106.8° | 120.0° |
| C18 | C24 | C25 | 119.2° | 119.3° |
| C18 | C24 | H241 | 120.4° | 120.3° |
| C24 | C25 | C15 | 116.3° | 118.5° |
| C25 | C24 | H241 | 120.4° | 120.4° |
| C24 | C25 | H251 | 121.8° | 120.7° |
| C15 | C14 | O26 | 122.0° | 120.0° |
| C14 | C15 | C25 | 122.0° | 120.5° |
| C03 | C02 | O27 | 119.9° | 120.0° |
| C02 | C03 | C12 | 110.8° | 110.8° |
| C02 | C03 | H031 | 108.4° | 110.8° |
| C02 | O27 | H1 | 109.5° | 117.0° |
| C12 | C03 | H031 | 108.6° | 110.9° |
| C03 | C12 | H121 | 108.6° | 110.3° |
| C15 | C25 | H251 | 121.9° | 120.8° |
| C23 | C21 | H211 | 117.8° | 117.5° |
| C21 | C23 | H232 | 120.0° | 117.4° |
| C21 | C23 | H231 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.5° | 110.2° |
| H202 | C20 | H201 | 109.4° | 109.4° |
| H222 | C22 | H221 | 109.5° | 115.6° |
| H232 | C23 | H231 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 127.4° | 28.0° |
| O01 | C02 | C03 | O27 | 179.6° | 179.7° |
| O01 | C02 | C03 | C12 | 113.2° | 84.9° |
| O01 | C02 | C03 | H031 | 5.9° | 151.6° |
| O01 | C02 | O27 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 119.5° | 119.0° |
| C03 | C04 | C05 | H041 | 119.6° | 119.0° |
| C03 | C04 | C05 | C06 | 171.1° | 162.8° |
| C04 | C03 | C12 | C11 | 15.9° | 26.4° |
| C04 | C03 | C12 | N13 | 136.6° | 145.3° |
| C04 | C03 | C02 | C12 | 119.4° | 112.9° |
| C04 | C03 | C02 | H031 | 121.5° | 123.6° |
| C04 | C03 | C02 | O27 | 53.0° | 151.7° |
| C04 | C03 | C12 | H031 | 116.0° | 118.4° |
| C03 | C04 | C05 | C11 | 9.2° | 17.2° |
| C03 | C04 | H042 | H041 | 121.3° | 122.1° |
| C04 | C03 | C12 | H121 | 100.5° | 92.6° |
| C04 | C05 | C06 | C11 | 179.6° | 180.0° |
| C04 | C05 | C06 | O07 | 0.3° | 0.0° |
| C04 | C05 | C06 | C08 | 179.7° | 180.0° |
| C04 | C05 | C11 | C10 | 180.0° | 180.0° |
| C04 | C05 | C11 | C12 | 0.9° | 0.0° |
| C05 | C04 | C03 | C02 | 107.0° | 91.8° |
| C05 | C04 | C03 | C12 | 15.4° | 26.4° |
| C05 | C04 | C03 | H031 | 131.5° | 144.7° |
| C05 | C04 | H042 | H041 | 121.3° | 122.1° |
| C05 | C06 | O07 | C08 | 179.3° | 180.0° |
| C05 | C06 | C08 | C09 | 0.7° | 0.0° |
| C06 | C05 | C11 | C10 | 0.3° | 0.0° |
| C06 | C05 | C11 | C12 | 178.8° | 180.0° |
| C06 | C05 | C04 | H042 | 69.3° | 78.2° |
| C06 | C05 | C04 | H041 | 51.6° | 43.8° |
| C05 | C06 | C08 | H081 | 179.3° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 180.0° | 180.0° |
| O07 | C06 | C05 | C11 | 180.0° | 180.0° |
| O07 | C06 | C08 | H081 | 0.0° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.3° | 0.0° |
| C08 | C06 | C05 | C11 | 0.7° | 0.0° |
| C06 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C06 | O07 | H071 | 0.7° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.0° | 180.0° |
| C09 | C10 | C11 | C05 | 0.1° | 0.1° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C10 | C11 | C12 | C05 | 179.0° | 179.9° |
| C10 | C11 | C12 | N13 | 45.6° | 43.8° |
| C10 | C11 | C12 | C03 | 170.2° | 162.8° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 73.0° | 78.2° |
| C11 | C12 | N13 | C03 | 119.6° | 115.8° |
| C11 | C12 | N13 | H121 | 117.9° | 122.0° |
| C11 | C12 | N13 | C14 | 94.1° | 92.6° |
| C11 | C12 | C03 | C02 | 109.2° | 91.8° |
| C11 | C12 | C03 | H121 | 116.4° | 118.9° |
| C11 | C12 | C03 | H031 | 131.8° | 144.7° |
| C12 | C11 | C10 | H101 | 1.0° | 0.0° |
| C11 | C12 | N13 | H131 | 85.9° | 87.3° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 176.4° | 180.0° |
| C12 | N13 | C14 | O26 | 1.5° | 0.1° |
| N13 | C12 | C03 | C02 | 11.5° | 27.1° |
| N13 | C12 | C03 | H121 | 122.9° | 122.1° |
| N13 | C12 | C11 | C05 | 135.4° | 136.1° |
| N13 | C12 | C03 | H031 | 107.5° | 96.3° |
| N13 | C14 | C15 | C16 | 148.0° | 0.2° |
| N13 | C14 | C15 | O26 | 174.9° | 179.9° |
| C14 | N13 | C12 | C03 | 146.3° | 151.5° |
| N13 | C14 | C15 | C25 | 26.1° | 180.0° |
| C14 | N13 | C12 | H121 | 23.8° | 29.4° |
| C15 | C16 | N17 | H161 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 0.9° | 0.0° |
| C16 | C15 | C25 | C24 | 3.4° | 0.2° |
| C16 | C15 | C14 | C25 | 174.1° | 179.8° |
| C16 | C15 | C14 | O26 | 26.9° | 179.7° |
| C16 | C15 | C25 | H251 | 176.5° | 179.7° |
| C16 | N17 | C18 | N19 | 179.7° | 180.0° |
| C16 | N17 | C18 | C24 | 0.6° | 0.2° |
| N17 | C16 | C15 | C14 | 177.1° | 180.0° |
| N17 | C16 | C15 | C25 | 3.0° | 0.2° |
| N17 | C18 | N19 | C20 | 2.9° | 180.0° |
| N17 | C18 | N19 | C24 | 179.2° | 179.8° |
| N17 | C18 | C24 | C25 | 0.0° | 0.2° |
| C18 | N17 | C16 | H161 | 179.1° | 180.0° |
| N17 | C18 | C24 | H241 | 180.0° | 180.0° |
| N17 | C18 | N19 | H191 | 118.6° | 0.1° |
| N19 | C20 | C21 | H202 | 120.5° | 120.0° |
| N19 | C20 | C21 | H201 | 120.5° | 120.0° |
| N19 | C20 | C21 | C22 | 87.3° | 116.3° |
| C20 | N19 | C18 | H191 | 121.4° | 180.0° |
| C20 | N19 | C18 | C24 | 176.3° | 0.2° |
| N19 | C20 | C21 | C23 | 154.8° | 175.0° |
| N19 | C20 | H202 | H201 | 118.6° | 120.0° |
| N19 | C20 | C21 | H211 | 60.4° | 29.4° |
| C20 | C21 | C22 | C23 | 104.6° | 107.5° |
| C20 | C21 | C22 | H211 | 147.6° | 145.0° |
| C21 | C20 | N19 | C18 | 79.1° | 179.9° |
| C20 | C21 | C23 | H211 | 144.7° | 145.0° |
| C21 | C20 | H202 | H201 | 118.6° | 120.0° |
| C20 | C21 | C22 | H222 | 146.0° | 145.0° |
| C20 | C21 | C22 | H221 | 4.7° | 0.0° |
| C20 | C21 | C23 | H232 | 142.6° | 0.0° |
| C20 | C21 | C23 | H231 | 1.8° | 145.0° |
| C21 | C20 | N19 | H191 | 159.5° | 0.0° |
| C21 | C22 | C23 | H222 | 109.4° | 107.5° |
| C21 | C22 | C23 | H221 | 109.4° | 107.4° |
| C22 | C21 | C23 | H211 | 107.5° | 107.5° |
| C22 | C21 | C20 | H202 | 33.2° | 123.6° |
| C22 | C21 | C20 | H201 | 152.2° | 3.7° |
| C21 | C22 | H222 | H221 | 144.9° | 145.6° |
| C21 | C22 | C23 | H232 | 109.6° | 107.4° |
| C21 | C22 | C23 | H231 | 109.6° | 107.5° |
| C23 | C22 | H222 | H221 | 144.9° | 145.7° |
| C22 | C23 | H232 | H231 | 144.6° | 145.8° |
| N19 | C18 | C24 | C25 | 179.1° | 180.0° |
| C18 | N19 | C20 | H202 | 160.4° | 60.0° |
| C18 | N19 | C20 | H201 | 41.4° | 60.0° |
| N19 | C18 | C24 | H241 | 0.9° | 0.2° |
| C18 | C24 | C25 | H241 | 180.0° | 179.8° |
| C18 | C24 | C25 | C15 | 2.0° | 0.0° |
| C18 | C24 | C25 | H251 | 178.0° | 179.9° |
| C24 | C18 | N19 | H191 | 62.3° | 179.8° |
| C24 | C25 | C15 | C14 | 177.2° | 180.0° |
| C24 | C25 | C15 | H251 | 180.0° | 179.9° |
| C14 | C15 | C16 | H161 | 2.9° | 0.0° |
| C14 | C15 | C25 | H251 | 2.7° | 0.1° |
| C15 | C14 | N13 | H131 | 3.6° | 0.1° |
| O26 | C14 | C15 | C25 | 159.0° | 0.1° |
| O26 | C14 | N13 | H131 | 178.5° | 180.0° |
| C02 | C03 | C12 | H031 | 119.0° | 123.4° |
| C02 | C03 | C04 | H042 | 133.4° | 149.2° |
| C02 | C03 | C04 | H041 | 12.6° | 27.2° |
| C02 | C03 | C12 | H121 | 134.4° | 149.2° |
| C03 | C02 | O27 | H1 | 179.6° | 179.7° |
| O27 | C02 | C03 | C12 | 66.4° | 95.4° |
| O27 | C02 | C03 | H031 | 174.5° | 28.1° |
| C03 | C12 | C11 | C05 | 10.8° | 17.2° |
| C12 | C03 | C04 | H042 | 104.2° | 92.6° |
| C12 | C03 | C04 | H041 | 135.0° | 145.4° |
| C03 | C12 | N13 | H131 | 33.7° | 28.5° |
| C11 | C05 | C04 | H042 | 110.3° | 101.8° |
| C11 | C05 | C04 | H041 | 128.8° | 136.2° |
| C05 | C11 | C10 | H101 | 179.9° | 180.0° |
| C05 | C11 | C12 | H121 | 106.0° | 101.8° |
| C25 | C15 | C16 | H161 | 177.0° | 179.8° |
| C15 | C25 | C24 | H241 | 178.0° | 179.8° |
| C23 | C21 | C20 | H202 | 34.3° | 55.0° |
| C23 | C21 | C20 | H201 | 84.8° | 65.0° |
| C21 | C23 | H232 | H231 | 144.6° | 145.6° |
| H031 | C03 | C04 | H042 | 12.0° | 25.7° |
| H031 | C03 | C04 | H041 | 108.9° | 96.3° |
| H031 | C03 | C12 | H121 | 15.4° | 25.8° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 0.0° |
| H121 | C12 | N13 | H131 | 156.2° | 150.7° |
| H202 | C20 | C21 | H211 | 179.2° | 90.7° |
| H202 | C20 | N19 | H191 | 39.0° | 120.0° |
| H201 | C20 | C21 | H211 | 60.1° | 149.4° |
| H201 | C20 | N19 | H191 | 80.1° | 120.0° |
| H211 | C21 | C22 | H222 | 1.6° | 0.0° |
| H211 | C21 | C22 | H221 | 142.9° | 145.0° |
| H211 | C21 | C23 | H232 | 2.1° | 144.9° |
| H211 | C21 | C23 | H231 | 143.0° | 0.0° |
| H222 | C22 | C23 | H232 | 0.2° | 145.1° |
| H222 | C22 | C23 | H231 | 141.1° | 0.0° |
| H221 | C22 | C23 | H232 | 141.0° | 0.0° |
| H221 | C22 | C23 | H231 | 0.2° | 145.1° |
| H241 | C24 | C25 | H251 | 2.0° | 0.3° |
