QWC
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 | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | 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 | 1.43Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.40Å | |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | 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 | 1.36Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.53Å | |
| 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 | 1.38Å | Aromatic |
| C15 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | 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 | 117.9° | 120.0° |
| O01 | C02 | O30 | 121.4° | 120.0° |
| C03 | C04 | C05 | 104.3° | 105.2° |
| C04 | C03 | C02 | 113.0° | 110.8° |
| C04 | C03 | C12 | 102.9° | 102.4° |
| C04 | C03 | H031 | 109.5° | 111.0° |
| C03 | C04 | H042 | 110.7° | 110.3° |
| C03 | C04 | H041 | 110.7° | 110.3° |
| C04 | C05 | C06 | 129.1° | 130.4° |
| C04 | C05 | C11 | 109.6° | 109.8° |
| C05 | C04 | H042 | 110.8° | 110.3° |
| C05 | C04 | H041 | 110.8° | 110.4° |
| C05 | C06 | O07 | 116.9° | 120.0° |
| C05 | C06 | C08 | 119.4° | 120.1° |
| C06 | C05 | C11 | 121.2° | 119.9° |
| O07 | C06 | C08 | 123.7° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 119.7° | 119.8° |
| C06 | C08 | H081 | 120.1° | 120.1° |
| C08 | C09 | C10 | 120.9° | 120.0° |
| C09 | C08 | H081 | 120.2° | 120.1° |
| C08 | C09 | H091 | 119.5° | 120.0° |
| C09 | C10 | C11 | 118.8° | 120.3° |
| C10 | C09 | H091 | 119.5° | 120.0° |
| C09 | C10 | H101 | 120.6° | 119.8° |
| C10 | C11 | C12 | 133.0° | 130.4° |
| C10 | C11 | C05 | 119.9° | 119.9° |
| C11 | C10 | H101 | 120.6° | 119.8° |
| C11 | C12 | N13 | 118.4° | 110.3° |
| C11 | C12 | C03 | 104.4° | 105.2° |
| C12 | C11 | C05 | 106.9° | 109.8° |
| C11 | C12 | H121 | 107.3° | 110.3° |
| C12 | N13 | C14 | 118.8° | 120.0° |
| N13 | C12 | C03 | 109.6° | 110.3° |
| N13 | C12 | H121 | 108.7° | 110.3° |
| C12 | N13 | H131 | 120.6° | 120.0° |
| N13 | C14 | C15 | 115.9° | 120.0° |
| N13 | C14 | O29 | 122.1° | 119.9° |
| C14 | N13 | H131 | 120.6° | 120.0° |
| C15 | C16 | O17 | 118.8° | 120.2° |
| C15 | C16 | C18 | 120.6° | 119.7° |
| C16 | C15 | C14 | 117.9° | 120.1° |
| C16 | C15 | C28 | 121.9° | 119.7° |
| O17 | C16 | C18 | 120.6° | 120.2° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C18 | C19 | 117.1° | 119.9° |
| C16 | C18 | H181 | 121.4° | 120.1° |
| C18 | C19 | N20 | 122.3° | 119.9° |
| C18 | C19 | C27 | 123.0° | 120.2° |
| C19 | C18 | H181 | 121.4° | 120.0° |
| N20 | C21 | N22 | 111.2° | 120.0° |
| N20 | C21 | O26 | 125.1° | 120.0° |
| C21 | N20 | C19 | 125.4° | 120.0° |
| C21 | N20 | H201 | 117.3° | 120.0° |
| N22 | C23 | C24 | 116.6° | 117.5° |
| C23 | N22 | C21 | 120.7° | 120.0° |
| N22 | C23 | C25 | 112.7° | 117.5° |
| N22 | C23 | H231 | 119.0° | 115.6° |
| 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 | H241 | 120.0° | 117.6° |
| C23 | C24 | H242 | 120.0° | 117.5° |
| C24 | C25 | C23 | 60.1° | 60.0° |
| C25 | C24 | H241 | 120.0° | 117.5° |
| C25 | C24 | H242 | 120.0° | 117.5° |
| C24 | C25 | H252 | 120.0° | 117.5° |
| C24 | C25 | H251 | 120.0° | 117.5° |
| N22 | C21 | O26 | 123.7° | 120.0° |
| C21 | N22 | H221 | 119.6° | 120.0° |
| N20 | C19 | C27 | 114.6° | 119.9° |
| C19 | N20 | H201 | 117.3° | 120.0° |
| C19 | C27 | C28 | 119.2° | 120.4° |
| C19 | C27 | H271 | 120.4° | 119.8° |
| C27 | C28 | C15 | 118.2° | 120.1° |
| C28 | C27 | H271 | 120.4° | 119.8° |
| C27 | C28 | H281 | 120.9° | 120.0° |
| C15 | C14 | O29 | 121.8° | 120.1° |
| C14 | C15 | C28 | 120.1° | 120.2° |
| C03 | C02 | O30 | 120.7° | 120.0° |
| C02 | C03 | C12 | 112.5° | 110.9° |
| C02 | C03 | H031 | 109.3° | 110.8° |
| C02 | O30 | H1 | 109.5° | 117.0° |
| C12 | C03 | H031 | 109.6° | 110.8° |
| C03 | C12 | H121 | 107.9° | 110.4° |
| C15 | C28 | H281 | 120.9° | 119.9° |
| C25 | C23 | H231 | 117.5° | 117.5° |
| C23 | C25 | H252 | 120.0° | 117.4° |
| C23 | C25 | H251 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.5° | 110.3° |
| H241 | C24 | H242 | 109.4° | 115.5° |
| H252 | C25 | H251 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 100.3° | 28.3° |
| O01 | C02 | C03 | O30 | 178.7° | 179.7° |
| O01 | C02 | C03 | C12 | 143.8° | 84.7° |
| O01 | C02 | C03 | H031 | 21.8° | 151.9° |
| O01 | C02 | O30 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H042 | 119.2° | 118.9° |
| C03 | C04 | C05 | H041 | 119.2° | 119.0° |
| C03 | C04 | C05 | C06 | 160.7° | 162.8° |
| C04 | C03 | C12 | C11 | 33.8° | 26.4° |
| C04 | C03 | C12 | N13 | 161.7° | 145.3° |
| C04 | C03 | C02 | C12 | 115.9° | 112.9° |
| C04 | C03 | C02 | H031 | 122.2° | 123.6° |
| C04 | C03 | C02 | O30 | 81.0° | 151.4° |
| C04 | C03 | C12 | H031 | 116.4° | 118.3° |
| C03 | C04 | C05 | C11 | 17.9° | 17.2° |
| C03 | C04 | H042 | H041 | 122.4° | 122.1° |
| C04 | C03 | C12 | H121 | 80.1° | 92.6° |
| C04 | C05 | C06 | C11 | 178.5° | 179.9° |
| C04 | C05 | C06 | O07 | 0.9° | 0.1° |
| C04 | C05 | C06 | C08 | 179.0° | 180.0° |
| C04 | C05 | C11 | C10 | 179.6° | 180.0° |
| C04 | C05 | C11 | C12 | 3.4° | 0.0° |
| C05 | C04 | C03 | C02 | 89.8° | 91.9° |
| C05 | C04 | C03 | C12 | 31.7° | 26.3° |
| C05 | C04 | C03 | H031 | 148.2° | 144.6° |
| C05 | C04 | H042 | H041 | 122.4° | 122.2° |
| C05 | C06 | O07 | C08 | 179.8° | 179.9° |
| C05 | C06 | C08 | C09 | 0.3° | 0.1° |
| C06 | C05 | C11 | C10 | 1.7° | 0.0° |
| C06 | C05 | C11 | C12 | 177.8° | 180.0° |
| C06 | C05 | C04 | H042 | 80.1° | 78.4° |
| C06 | C05 | C04 | H041 | 41.6° | 43.8° |
| C05 | C06 | C08 | H081 | 179.7° | 179.9° |
| C05 | C06 | O07 | H071 | 180.0° | 90.1° |
| O07 | C06 | C08 | C09 | 179.9° | 180.0° |
| O07 | C06 | C05 | C11 | 179.4° | 180.0° |
| O07 | C06 | C08 | H081 | 0.1° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C06 | C05 | C11 | 0.5° | 0.1° |
| C06 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C06 | O07 | H071 | 0.2° | 90.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.3° | 0.0° |
| C08 | C09 | C10 | H101 | 178.7° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 177.0° | 180.0° |
| C09 | C10 | C11 | C05 | 2.1° | 0.0° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| C10 | C11 | C12 | C05 | 175.4° | 180.0° |
| C10 | C11 | C12 | N13 | 38.7° | 43.9° |
| C10 | C11 | C12 | C03 | 160.9° | 162.8° |
| C11 | C10 | C09 | H091 | 178.7° | 179.9° |
| C10 | C11 | C12 | H121 | 84.8° | 78.2° |
| C11 | C12 | N13 | C03 | 119.6° | 115.8° |
| C11 | C12 | N13 | H121 | 122.7° | 122.1° |
| C11 | C12 | N13 | C14 | 97.4° | 92.6° |
| C11 | C12 | C03 | C02 | 88.0° | 91.8° |
| C11 | C12 | C03 | H121 | 113.9° | 119.0° |
| C11 | C12 | C03 | H031 | 150.2° | 144.7° |
| C12 | C11 | C10 | H101 | 3.0° | 0.1° |
| C11 | C12 | N13 | H131 | 82.6° | 87.3° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 179.4° | 180.0° |
| C12 | N13 | C14 | O29 | 3.8° | 0.1° |
| N13 | C12 | C03 | C02 | 39.8° | 27.1° |
| N13 | C12 | C03 | H121 | 118.3° | 122.1° |
| N13 | C12 | C11 | C05 | 145.9° | 136.1° |
| N13 | C12 | C03 | H031 | 81.9° | 96.4° |
| N13 | C14 | C15 | C16 | 162.2° | 179.7° |
| N13 | C14 | C15 | O29 | 175.6° | 179.9° |
| C14 | N13 | C12 | C03 | 143.0° | 151.7° |
| N13 | C14 | C15 | C28 | 15.3° | 0.1° |
| C14 | N13 | C12 | H121 | 25.3° | 29.5° |
| C15 | C16 | O17 | C18 | 179.7° | 179.9° |
| C15 | C16 | C18 | C19 | 0.7° | 0.0° |
| C16 | C15 | C28 | C27 | 1.3° | 0.6° |
| C16 | C15 | C14 | C28 | 177.5° | 179.7° |
| C16 | C15 | C14 | O29 | 13.4° | 0.4° |
| C15 | C16 | C18 | H181 | 179.3° | 179.9° |
| C16 | C15 | C28 | H281 | 178.7° | 179.7° |
| C15 | C16 | O17 | H171 | 3.5° | 90.0° |
| O17 | C16 | C18 | C19 | 179.0° | 179.9° |
| O17 | C16 | C15 | C14 | 1.9° | 0.1° |
| O17 | C16 | C15 | C28 | 179.4° | 179.8° |
| O17 | C16 | C18 | H181 | 1.0° | 0.0° |
| C16 | C18 | C19 | H181 | 180.0° | 180.0° |
| C16 | C18 | C19 | N20 | 178.1° | 180.0° |
| C16 | C18 | C19 | C27 | 2.0° | 0.0° |
| C18 | C16 | C15 | C14 | 178.4° | 180.0° |
| C18 | C16 | C15 | C28 | 0.9° | 0.3° |
| C18 | C16 | O17 | H171 | 176.1° | 90.1° |
| C18 | C19 | N20 | C21 | 0.3° | 146.8° |
| C18 | C19 | N20 | C27 | 176.4° | 180.0° |
| C18 | C19 | C27 | C28 | 1.6° | 0.3° |
| C18 | C19 | C27 | H271 | 178.4° | 180.0° |
| C18 | C19 | N20 | H201 | 179.8° | 33.2° |
| N20 | C21 | N22 | C23 | 178.5° | 180.0° |
| N20 | C21 | N22 | O26 | 179.0° | 179.9° |
| C21 | N20 | C19 | H201 | 180.0° | 180.0° |
| C21 | N20 | C19 | C27 | 176.7° | 33.2° |
| N20 | C21 | N22 | H221 | 1.5° | 0.1° |
| N22 | C23 | C24 | C25 | 102.1° | 107.5° |
| N22 | C23 | C24 | H231 | 150.4° | 145.0° |
| C23 | N22 | C21 | H221 | 180.0° | 179.9° |
| C23 | N22 | C21 | O26 | 0.5° | 0.1° |
| N22 | C23 | C25 | H231 | 144.1° | 145.1° |
| N22 | C23 | C24 | H241 | 148.4° | 145.0° |
| N22 | C23 | C24 | H242 | 7.3° | 0.0° |
| N22 | C23 | C25 | H252 | 141.9° | 0.0° |
| N22 | C23 | C25 | H251 | 0.9° | 145.0° |
| C23 | C24 | C25 | H241 | 109.4° | 107.6° |
| C23 | C24 | C25 | H242 | 109.4° | 107.5° |
| C24 | C23 | N22 | C21 | 116.4° | 136.3° |
| C24 | C23 | C25 | H231 | 107.3° | 107.4° |
| C23 | C24 | H241 | H242 | 144.8° | 145.7° |
| C23 | C24 | C25 | H252 | 109.5° | 107.4° |
| C23 | C24 | C25 | H251 | 109.5° | 107.5° |
| C24 | C23 | N22 | H221 | 63.6° | 43.6° |
| C25 | C24 | H241 | H242 | 144.8° | 145.6° |
| C24 | C25 | H252 | H251 | 144.6° | 145.8° |
| N22 | C21 | N20 | C19 | 177.1° | 174.9° |
| C21 | N22 | C23 | C25 | 176.9° | 155.1° |
| C21 | N22 | C23 | H231 | 33.4° | 9.3° |
| N22 | C21 | N20 | H201 | 2.9° | 5.1° |
| O26 | C21 | N20 | C19 | 3.9° | 5.2° |
| O26 | C21 | N20 | H201 | 176.1° | 174.8° |
| O26 | C21 | N22 | H221 | 179.6° | 180.0° |
| N20 | C19 | C27 | C28 | 178.0° | 179.7° |
| N20 | C19 | C18 | H181 | 1.9° | 0.1° |
| N20 | C19 | C27 | H271 | 2.0° | 0.0° |
| C19 | C27 | C28 | H271 | 180.0° | 179.7° |
| C19 | C27 | C28 | C15 | 0.1° | 0.6° |
| C27 | C19 | C18 | H181 | 178.0° | 179.9° |
| C19 | C27 | C28 | H281 | 180.0° | 179.7° |
| C27 | C19 | N20 | H201 | 3.3° | 146.8° |
| C27 | C28 | C15 | C14 | 178.7° | 179.8° |
| C27 | C28 | C15 | H281 | 180.0° | 179.7° |
| C14 | C15 | C28 | H281 | 1.3° | 0.0° |
| C15 | C14 | N13 | H131 | 0.6° | 0.1° |
| O29 | C14 | C15 | C28 | 169.1° | 180.0° |
| O29 | C14 | N13 | H131 | 176.2° | 180.0° |
| C02 | C03 | C12 | H031 | 121.7° | 123.5° |
| C02 | C03 | C04 | H042 | 151.0° | 149.2° |
| C02 | C03 | C04 | H041 | 29.3° | 27.2° |
| C02 | C03 | C12 | H121 | 158.1° | 149.2° |
| C03 | C02 | O30 | H1 | 178.7° | 179.7° |
| O30 | C02 | C03 | C12 | 35.0° | 95.7° |
| O30 | C02 | C03 | H031 | 156.9° | 27.8° |
| C03 | C12 | C11 | C05 | 23.6° | 17.2° |
| C12 | C03 | C04 | H042 | 87.5° | 92.6° |
| C12 | C03 | C04 | H041 | 150.8° | 145.4° |
| C03 | C12 | N13 | H131 | 37.0° | 28.4° |
| C11 | C05 | C04 | H042 | 101.3° | 101.7° |
| C11 | C05 | C04 | H041 | 137.1° | 136.2° |
| C05 | C11 | C10 | H101 | 177.9° | 179.9° |
| C05 | C11 | C12 | H121 | 90.7° | 101.8° |
| C15 | C28 | C27 | H271 | 179.9° | 179.7° |
| C23 | C25 | H252 | H251 | 144.7° | 145.6° |
| C25 | C23 | N22 | H221 | 3.0° | 25.0° |
| H031 | C03 | C04 | H042 | 29.0° | 25.7° |
| H031 | C03 | C04 | H041 | 92.7° | 96.4° |
| H031 | C03 | C12 | H121 | 36.3° | 25.7° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
| H091 | C09 | C10 | H101 | 1.3° | 0.0° |
| H121 | C12 | N13 | H131 | 154.7° | 150.6° |
| H231 | C23 | C24 | H241 | 1.9° | 0.0° |
| H231 | C23 | C24 | H242 | 143.0° | 145.0° |
| H231 | C23 | C25 | H252 | 2.2° | 145.0° |
| H231 | C23 | C25 | H251 | 143.2° | 0.1° |
| H231 | C23 | N22 | H221 | 146.5° | 170.8° |
| H241 | C24 | C25 | H252 | 0.1° | 145.0° |
| H241 | C24 | C25 | H251 | 141.1° | 0.1° |
| H242 | C24 | C25 | H252 | 141.0° | 0.1° |
| H242 | C24 | C25 | H251 | 0.1° | 145.1° |
| H271 | C27 | C28 | H281 | 0.1° | 0.1° |
