QPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| N04 | C03 | doub | 1.30Å | 1.33Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.35Å | Aromatic |
| C06 | C05 | doub | 1.41Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.54Å | 1.50Å | |
| O16 | C15 | doub | 1.21Å | 1.24Å | |
| O17 | C15 | sing | 1.34Å | 1.26Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C18 | C14 | sing | 1.54Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| O21 | C20 | sing | 1.36Å | 1.38Å | |
| C22 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.50Å | |
| O26 | C11 | doub | 1.22Å | 1.20Å | |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| C27 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | N07 | sing | 1.36Å | 1.32Å | Aromatic |
| C05 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C25 | sing | 1.51Å | 1.57Å | |
| C19 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O17 | H2 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.5° | 109.5° |
| O01 | C02 | H022 | 109.5° | 109.5° |
| O01 | C02 | H021 | 109.4° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | N04 | 126.5° | 124.9° |
| C02 | C03 | N07 | 123.3° | 124.9° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C03 | N04 | C05 | 107.1° | 109.6° |
| N04 | C03 | N07 | 110.2° | 110.1° |
| N04 | C05 | C06 | 108.3° | 106.9° |
| N04 | C05 | C27 | 132.0° | 133.5° |
| C05 | C06 | N07 | 105.2° | 106.0° |
| C05 | C06 | C08 | 121.6° | 120.2° |
| C06 | C05 | C27 | 119.8° | 119.5° |
| N07 | C06 | C08 | 133.2° | 133.9° |
| C06 | N07 | C03 | 109.2° | 107.4° |
| C06 | N07 | H071 | 125.4° | 126.3° |
| C06 | C08 | C09 | 118.6° | 120.2° |
| C06 | C08 | H081 | 120.7° | 119.9° |
| C08 | C09 | C10 | 119.2° | 120.4° |
| C09 | C08 | H081 | 120.7° | 119.9° |
| C08 | C09 | H091 | 120.4° | 119.8° |
| C09 | C10 | C11 | 122.0° | 119.9° |
| C09 | C10 | C27 | 121.8° | 120.2° |
| C10 | C09 | H091 | 120.4° | 119.8° |
| N12 | C13 | C14 | 114.2° | 110.3° |
| C13 | N12 | C11 | 118.4° | 120.0° |
| N12 | C13 | C25 | 112.6° | 110.3° |
| N12 | C13 | H131 | 109.4° | 110.2° |
| C13 | N12 | H121 | 120.8° | 120.0° |
| C13 | C14 | C15 | 109.0° | 110.8° |
| C13 | C14 | C18 | 105.0° | 102.4° |
| C14 | C13 | C25 | 104.0° | 105.2° |
| C13 | C14 | H141 | 109.9° | 111.0° |
| C14 | C13 | H131 | 108.6° | 110.3° |
| O16 | C15 | O17 | 120.0° | 120.0° |
| O16 | C15 | C14 | 120.7° | 120.1° |
| O17 | C15 | C14 | 119.3° | 120.0° |
| C15 | O17 | H2 | 109.5° | 117.0° |
| C15 | C14 | C18 | 113.8° | 110.9° |
| C15 | C14 | H141 | 109.5° | 110.7° |
| C14 | C18 | C19 | 104.4° | 105.2° |
| C14 | C18 | H182 | 110.7° | 110.2° |
| C14 | C18 | H181 | 110.7° | 110.4° |
| C18 | C14 | H141 | 109.5° | 110.8° |
| C18 | C19 | C20 | 131.2° | 130.4° |
| C18 | C19 | C25 | 109.2° | 109.8° |
| C19 | C18 | H182 | 110.7° | 110.3° |
| C19 | C18 | H181 | 110.7° | 110.4° |
| C19 | C20 | O21 | 122.1° | 119.9° |
| C19 | C20 | C22 | 118.1° | 120.1° |
| C20 | C19 | C25 | 119.6° | 119.8° |
| O21 | C20 | C22 | 119.7° | 120.0° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C20 | C22 | C23 | 122.2° | 119.9° |
| C20 | C22 | H221 | 118.9° | 120.1° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H221 | 118.9° | 120.0° |
| C22 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | C25 | 118.8° | 120.3° |
| C24 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | H241 | 120.6° | 119.8° |
| C24 | C25 | C13 | 130.5° | 130.3° |
| C24 | C25 | C19 | 121.3° | 119.9° |
| C25 | C24 | H241 | 120.6° | 119.9° |
| N12 | C11 | O26 | 123.6° | 120.0° |
| N12 | C11 | C10 | 116.2° | 120.0° |
| C11 | N12 | H121 | 120.8° | 120.0° |
| O26 | C11 | C10 | 120.1° | 120.0° |
| C11 | C10 | C27 | 116.1° | 119.9° |
| C10 | C27 | C05 | 119.0° | 119.5° |
| C10 | C27 | H271 | 120.5° | 120.2° |
| C03 | N07 | H071 | 125.4° | 126.3° |
| C05 | C27 | H271 | 120.5° | 120.3° |
| C13 | C25 | C19 | 108.2° | 109.7° |
| C25 | C13 | H131 | 107.7° | 110.4° |
| H182 | C18 | H181 | 109.4° | 110.3° |
| H022 | C02 | H021 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H022 | 120.0° | 120.0° |
| O01 | C02 | C03 | H021 | 120.0° | 120.0° |
| O01 | C02 | C03 | N04 | 16.4° | 180.0° |
| O01 | C02 | C03 | N07 | 163.8° | 0.0° |
| O01 | C02 | H022 | H021 | 120.0° | 120.0° |
| C02 | C03 | N04 | N07 | 179.8° | 180.0° |
| C02 | C03 | N04 | C05 | 179.7° | 180.0° |
| C02 | C03 | N07 | C06 | 179.7° | 180.0° |
| C03 | C02 | H022 | H021 | 120.0° | 120.0° |
| C02 | C03 | N07 | H071 | 0.3° | 0.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.0° |
| N04 | C03 | N07 | C06 | 0.1° | 0.0° |
| C03 | N04 | C05 | C27 | 179.9° | 180.0° |
| N04 | C03 | C02 | H022 | 103.6° | 60.0° |
| N04 | C03 | C02 | H021 | 136.4° | 60.0° |
| N04 | C03 | N07 | H071 | 179.9° | 180.0° |
| N04 | C05 | C06 | C27 | 179.8° | 179.9° |
| N04 | C05 | C06 | N07 | 0.0° | 0.0° |
| N04 | C05 | C06 | C08 | 179.8° | 179.7° |
| N04 | C05 | C27 | C10 | 179.6° | 179.9° |
| C05 | N04 | C03 | N07 | 0.1° | 0.0° |
| N04 | C05 | C27 | H271 | 0.4° | 0.1° |
| C05 | C06 | N07 | C08 | 179.8° | 179.7° |
| C05 | C06 | C08 | C09 | 0.1° | 0.3° |
| C06 | C05 | C27 | C10 | 0.6° | 0.0° |
| C05 | C06 | N07 | C03 | 0.0° | 0.0° |
| C05 | C06 | C08 | H081 | 179.9° | 180.0° |
| C06 | C05 | C27 | H271 | 179.4° | 180.0° |
| C05 | C06 | N07 | H071 | 179.9° | 180.0° |
| N07 | C06 | C08 | C09 | 179.6° | 179.9° |
| C06 | N07 | C03 | H071 | 180.0° | 180.0° |
| N07 | C06 | C05 | C27 | 179.9° | 180.0° |
| N07 | C06 | C08 | H081 | 0.4° | 0.4° |
| C06 | C08 | C09 | H081 | 180.0° | 179.6° |
| C06 | C08 | C09 | C10 | 1.0° | 0.1° |
| C08 | C06 | N07 | C03 | 179.8° | 179.6° |
| C08 | C06 | C05 | C27 | 0.1° | 0.3° |
| C06 | C08 | C09 | H091 | 179.0° | 180.0° |
| C08 | C06 | N07 | H071 | 0.1° | 0.4° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 177.7° | 180.0° |
| C08 | C09 | C10 | C27 | 1.8° | 0.2° |
| C09 | C10 | C11 | N12 | 15.4° | 0.1° |
| C09 | C10 | C11 | O26 | 168.9° | 180.0° |
| C09 | C10 | C11 | C27 | 176.2° | 179.8° |
| C09 | C10 | C27 | C05 | 1.5° | 0.2° |
| C10 | C09 | C08 | H081 | 179.0° | 179.7° |
| C09 | C10 | C27 | H271 | 178.5° | 179.8° |
| N12 | C13 | C14 | C25 | 123.1° | 118.9° |
| N12 | C13 | C14 | H131 | 122.4° | 122.0° |
| N12 | C13 | C14 | C15 | 28.2° | 25.7° |
| N12 | C13 | C14 | C18 | 94.0° | 92.6° |
| N12 | C13 | C25 | C24 | 74.5° | 78.3° |
| C13 | N12 | C11 | H121 | 180.0° | 179.9° |
| C13 | N12 | C11 | O26 | 1.0° | 0.0° |
| C13 | N12 | C11 | C10 | 176.4° | 180.0° |
| N12 | C13 | C25 | H131 | 120.7° | 122.1° |
| N12 | C13 | C25 | C19 | 105.9° | 101.8° |
| N12 | C13 | C14 | H141 | 148.2° | 149.1° |
| C13 | C14 | C15 | O16 | 108.4° | 5.5° |
| C13 | C14 | C15 | O17 | 70.8° | 174.4° |
| C13 | C14 | C15 | C18 | 116.8° | 113.0° |
| C13 | C14 | C15 | H141 | 120.3° | 123.6° |
| C13 | C14 | C18 | H141 | 118.0° | 118.4° |
| C13 | C14 | C18 | C19 | 29.5° | 26.3° |
| C14 | C13 | C25 | C24 | 161.4° | 162.8° |
| C14 | C13 | N12 | C11 | 179.6° | 155.0° |
| C14 | C13 | C25 | H131 | 115.1° | 119.0° |
| C14 | C13 | C25 | C19 | 18.3° | 17.1° |
| C13 | C14 | C18 | H182 | 89.8° | 92.6° |
| C13 | C14 | C18 | H181 | 148.7° | 145.4° |
| C14 | C13 | N12 | H121 | 0.4° | 25.0° |
| O16 | C15 | O17 | C14 | 179.2° | 180.0° |
| O16 | C15 | C14 | C18 | 8.4° | 118.6° |
| O16 | C15 | C14 | H141 | 131.3° | 118.1° |
| O16 | C15 | O17 | H2 | 0.0° | 0.0° |
| O17 | C15 | C14 | C18 | 172.4° | 61.4° |
| O17 | C15 | C14 | H141 | 49.5° | 62.0° |
| C15 | C14 | C18 | H141 | 122.9° | 123.4° |
| C15 | C14 | C18 | C19 | 148.6° | 144.6° |
| C15 | C14 | C13 | C25 | 151.3° | 144.6° |
| C15 | C14 | C18 | H182 | 29.4° | 25.7° |
| C15 | C14 | C18 | H181 | 92.2° | 96.4° |
| C15 | C14 | C13 | H131 | 94.2° | 96.4° |
| C14 | C15 | O17 | H2 | 179.2° | 179.9° |
| C14 | C18 | C19 | H182 | 119.2° | 118.8° |
| C14 | C18 | C19 | H181 | 119.2° | 119.0° |
| C14 | C18 | C19 | C20 | 161.6° | 162.8° |
| C18 | C14 | C13 | C25 | 29.1° | 26.3° |
| C14 | C18 | C19 | C25 | 18.3° | 17.2° |
| C14 | C18 | H182 | H181 | 122.4° | 122.1° |
| C18 | C14 | C13 | H131 | 143.5° | 145.4° |
| C18 | C19 | C20 | C25 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 0.4° | 0.1° |
| C18 | C19 | C20 | C22 | 179.9° | 180.0° |
| C18 | C19 | C25 | C24 | 179.9° | 180.0° |
| C18 | C19 | C25 | C13 | 0.2° | 0.0° |
| C19 | C18 | H182 | H181 | 122.3° | 122.2° |
| C19 | C18 | C14 | H141 | 88.5° | 92.1° |
| C19 | C20 | O21 | C22 | 179.5° | 179.9° |
| C19 | C20 | C22 | C23 | 0.1° | 0.0° |
| C20 | C19 | C25 | C24 | 0.0° | 0.0° |
| C20 | C19 | C25 | C13 | 179.7° | 180.0° |
| C20 | C19 | C18 | H182 | 79.1° | 78.3° |
| C20 | C19 | C18 | H181 | 42.4° | 43.8° |
| C19 | C20 | C22 | H221 | 179.9° | 180.0° |
| C19 | C20 | O21 | H211 | 180.0° | 90.1° |
| O21 | C20 | C22 | C23 | 179.4° | 179.9° |
| O21 | C20 | C19 | C25 | 179.5° | 179.9° |
| O21 | C20 | C22 | H221 | 0.6° | 0.1° |
| C20 | C22 | C23 | H221 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C20 | C19 | C25 | 0.0° | 0.0° |
| C20 | C22 | C23 | H231 | 179.7° | 180.0° |
| C22 | C20 | O21 | H211 | 0.5° | 90.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C13 | 179.5° | 179.9° |
| C23 | C24 | C25 | C19 | 0.1° | 0.0° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| C24 | C25 | C13 | C19 | 179.7° | 180.0° |
| C24 | C25 | C13 | H131 | 46.2° | 43.8° |
| C25 | C24 | C23 | H231 | 179.7° | 180.0° |
| N12 | C11 | O26 | C10 | 175.3° | 180.0° |
| N12 | C11 | C10 | C27 | 160.8° | 179.7° |
| C11 | N12 | C13 | C25 | 62.1° | 89.3° |
| C11 | N12 | C13 | H131 | 57.6° | 32.9° |
| O26 | C11 | C10 | C27 | 14.8° | 0.2° |
| O26 | C11 | N12 | H121 | 179.0° | 180.0° |
| C11 | C10 | C27 | C05 | 177.7° | 180.0° |
| C11 | C10 | C09 | H091 | 2.3° | 0.1° |
| C11 | C10 | C27 | H271 | 2.3° | 0.0° |
| C10 | C11 | N12 | H121 | 3.5° | 0.1° |
| C10 | C27 | C05 | H271 | 180.0° | 180.0° |
| C27 | C10 | C09 | H091 | 178.3° | 179.7° |
| N07 | C03 | C02 | H022 | 76.2° | 120.0° |
| N07 | C03 | C02 | H021 | 43.9° | 120.0° |
| C25 | C13 | C14 | H141 | 88.7° | 92.0° |
| C13 | C25 | C24 | H241 | 0.5° | 0.0° |
| C25 | C13 | N12 | H121 | 118.0° | 90.8° |
| C25 | C19 | C18 | H182 | 100.9° | 101.7° |
| C25 | C19 | C18 | H181 | 137.5° | 136.2° |
| C19 | C25 | C13 | H131 | 133.4° | 136.2° |
| C19 | C25 | C24 | H241 | 179.9° | 180.0° |
| H182 | C18 | C14 | H141 | 152.3° | 149.1° |
| H181 | C18 | C14 | H141 | 30.7° | 27.0° |
| H141 | C14 | C13 | H131 | 25.8° | 27.1° |
| H131 | C13 | N12 | H121 | 122.3° | 147.1° |
| H022 | C02 | O01 | H011 | 60.0° | 60.0° |
| H021 | C02 | O01 | H011 | 60.1° | 60.0° |
| H081 | C08 | C09 | H091 | 1.0° | 0.3° |
| H221 | C22 | C23 | H231 | 0.3° | 0.0° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
