QP9
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 | 1.48Å | |
| 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 | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.56Å | |
| N13 | C12 | sing | 1.46Å | 1.44Å | |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| N16 | C15 | doub | 1.33Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.31Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.47Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | sing | 1.43Å | 1.45Å | |
| C24 | O23 | sing | 1.43Å | 1.45Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.38Å | 1.45Å | |
| N26 | C18 | sing | 1.33Å | 1.32Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.51Å | |
| O28 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| O29 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.50Å | |
| C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.53Å | 1.47Å | |
| 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 | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | 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 | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.3° | 120.0° |
| O01 | C02 | O29 | 121.5° | 120.0° |
| C03 | C04 | C05 | 108.1° | 105.2° |
| C04 | C03 | C02 | 113.3° | 110.8° |
| C04 | C03 | C12 | 106.3° | 102.4° |
| C04 | C03 | H031 | 108.9° | 111.0° |
| C03 | C04 | H042 | 109.8° | 110.3° |
| C03 | C04 | H041 | 109.8° | 110.3° |
| C04 | C05 | C06 | 131.7° | 130.5° |
| C04 | C05 | C11 | 107.9° | 109.8° |
| C05 | C04 | H042 | 109.8° | 110.3° |
| C05 | C04 | H041 | 109.8° | 110.3° |
| C05 | C06 | O07 | 120.5° | 119.9° |
| C05 | C06 | C08 | 119.9° | 120.2° |
| C06 | C05 | C11 | 120.4° | 119.8° |
| O07 | C06 | C08 | 119.7° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 120.2° | 119.8° |
| C06 | C08 | H081 | 119.9° | 120.1° |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.4° |
| C10 | C09 | H091 | 120.1° | 120.1° |
| C09 | C10 | H101 | 119.8° | 119.8° |
| C10 | C11 | C12 | 132.1° | 130.4° |
| C10 | C11 | C05 | 119.3° | 119.9° |
| C11 | C10 | H101 | 119.8° | 119.8° |
| C11 | C12 | N13 | 108.2° | 110.3° |
| C11 | C12 | C03 | 106.6° | 105.2° |
| C12 | C11 | C05 | 108.6° | 109.8° |
| C11 | C12 | H121 | 107.8° | 110.3° |
| C12 | N13 | C14 | 120.0° | 120.0° |
| N13 | C12 | C03 | 116.0° | 110.3° |
| N13 | C12 | H121 | 109.4° | 110.3° |
| C12 | N13 | H131 | 120.0° | 120.0° |
| N13 | C14 | C15 | 116.2° | 120.0° |
| N13 | C14 | O28 | 122.1° | 120.0° |
| C14 | N13 | H131 | 120.0° | 120.0° |
| C15 | N16 | C17 | 120.0° | 120.0° |
| N16 | C15 | C14 | 120.6° | 120.0° |
| N16 | C15 | C27 | 121.1° | 119.9° |
| N16 | C17 | C18 | 118.9° | 120.1° |
| N16 | C17 | H171 | 120.5° | 120.0° |
| C17 | C18 | N19 | 119.5° | 120.0° |
| C17 | C18 | N26 | 121.3° | 120.0° |
| C18 | C17 | H171 | 120.6° | 120.0° |
| N19 | C20 | C21 | 112.6° | 109.6° |
| C20 | N19 | C18 | 120.8° | 120.0° |
| N19 | C20 | C25 | 109.2° | 109.6° |
| N19 | C20 | H201 | 108.3° | 109.6° |
| C20 | N19 | H191 | 106.6° | 120.0° |
| C20 | C21 | C22 | 109.3° | 109.2° |
| C21 | C20 | C25 | 110.3° | 109.0° |
| C21 | C20 | H201 | 108.2° | 109.6° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C21 | C22 | O23 | 112.5° | 109.4° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C22 | C21 | H212 | 109.5° | 109.6° |
| C21 | C22 | H222 | 108.7° | 109.5° |
| C21 | C22 | H221 | 108.7° | 109.5° |
| C22 | O23 | C24 | 108.2° | 114.1° |
| O23 | C22 | H222 | 108.7° | 109.4° |
| O23 | C22 | H221 | 108.7° | 109.5° |
| O23 | C24 | C25 | 112.5° | 109.4° |
| O23 | C24 | H241 | 108.7° | 109.5° |
| O23 | C24 | H242 | 108.7° | 109.5° |
| C24 | C25 | C20 | 112.8° | 109.2° |
| C25 | C24 | H241 | 108.7° | 109.5° |
| C25 | C24 | H242 | 108.7° | 109.5° |
| C24 | C25 | H252 | 108.6° | 109.5° |
| C24 | C25 | H251 | 108.6° | 109.5° |
| N19 | C18 | N26 | 119.1° | 120.0° |
| C18 | N19 | H191 | 106.6° | 120.0° |
| C18 | N26 | C27 | 119.0° | 120.0° |
| N26 | C27 | C15 | 119.6° | 120.0° |
| N26 | C27 | H271 | 120.2° | 120.0° |
| C15 | C14 | O28 | 121.4° | 120.0° |
| C14 | C15 | C27 | 118.1° | 120.0° |
| C03 | C02 | O29 | 120.2° | 120.0° |
| C02 | C03 | C12 | 111.6° | 110.8° |
| C02 | C03 | H031 | 108.0° | 110.7° |
| C02 | O29 | H1 | 109.5° | 117.0° |
| C12 | C03 | H031 | 108.7° | 110.9° |
| C03 | C12 | H121 | 108.5° | 110.3° |
| C15 | C27 | H271 | 120.2° | 120.0° |
| C25 | C20 | H201 | 108.2° | 109.5° |
| C20 | C25 | H252 | 108.7° | 109.5° |
| C20 | C25 | H251 | 108.6° | 109.5° |
| H042 | C04 | H041 | 109.5° | 110.3° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 132.6° | 28.1° |
| O01 | C02 | C03 | O29 | 179.9° | 179.8° |
| O01 | C02 | C03 | C12 | 107.5° | 84.9° |
| O01 | C02 | C03 | H031 | 11.9° | 151.6° |
| O01 | C02 | O29 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H042 | 119.8° | 118.9° |
| C03 | C04 | C05 | H041 | 119.8° | 119.0° |
| C03 | C04 | C05 | C06 | 171.1° | 162.9° |
| C04 | C03 | C12 | C11 | 15.2° | 26.3° |
| C04 | C03 | C12 | N13 | 135.7° | 145.3° |
| C04 | C03 | C02 | C12 | 119.9° | 113.0° |
| C04 | C03 | C02 | H031 | 120.7° | 123.5° |
| C04 | C03 | C02 | O29 | 47.4° | 151.7° |
| C04 | C03 | C12 | H031 | 117.1° | 118.4° |
| C03 | C04 | C05 | C11 | 9.0° | 17.2° |
| C03 | C04 | H042 | H041 | 120.6° | 122.1° |
| C04 | C03 | C12 | H121 | 100.7° | 92.6° |
| C04 | C05 | C06 | C11 | 179.9° | 180.0° |
| C04 | C05 | C06 | O07 | 0.3° | 0.0° |
| C04 | C05 | C06 | C08 | 179.8° | 180.0° |
| C04 | C05 | C11 | C10 | 179.8° | 180.0° |
| C04 | C05 | C11 | C12 | 0.7° | 0.0° |
| C05 | C04 | C03 | C02 | 107.9° | 91.9° |
| C05 | C04 | C03 | C12 | 15.0° | 26.3° |
| C05 | C04 | C03 | H031 | 131.9° | 144.7° |
| C05 | C04 | H042 | H041 | 120.6° | 122.1° |
| C05 | C06 | O07 | C08 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 0.2° | 0.0° |
| C06 | C05 | C11 | C10 | 0.2° | 0.0° |
| C06 | C05 | C11 | C12 | 179.3° | 180.0° |
| C06 | C05 | C04 | H042 | 69.1° | 78.2° |
| C06 | C05 | C04 | H041 | 51.3° | 43.9° |
| C05 | C06 | C08 | H081 | 179.8° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 89.9° |
| O07 | C06 | C08 | C09 | 179.8° | 180.0° |
| O07 | C06 | C05 | C11 | 179.7° | 180.0° |
| O07 | C06 | C08 | H081 | 0.3° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C06 | C05 | C11 | 0.3° | 0.0° |
| C06 | C08 | C09 | H091 | 180.0° | 180.0° |
| C08 | C06 | O07 | H071 | 0.0° | 90.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H101 | 179.9° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C09 | C10 | C11 | C05 | 0.0° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C10 | C11 | C12 | C05 | 179.4° | 180.0° |
| C10 | C11 | C12 | N13 | 45.3° | 43.9° |
| C10 | C11 | C12 | C03 | 170.7° | 162.8° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 72.9° | 78.3° |
| C11 | C12 | N13 | C03 | 119.7° | 115.8° |
| C11 | C12 | N13 | H121 | 117.2° | 122.1° |
| C11 | C12 | N13 | C14 | 85.2° | 92.7° |
| C11 | C12 | C03 | C02 | 108.7° | 91.9° |
| C11 | C12 | C03 | H121 | 115.9° | 118.9° |
| C11 | C12 | C03 | H031 | 132.2° | 144.7° |
| C12 | C11 | C10 | H101 | 0.7° | 0.0° |
| C11 | C12 | N13 | H131 | 94.8° | 87.3° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 176.3° | 180.0° |
| C12 | N13 | C14 | O28 | 1.1° | 0.0° |
| N13 | C12 | C03 | C02 | 11.8° | 27.1° |
| N13 | C12 | C03 | H121 | 123.6° | 122.1° |
| N13 | C12 | C11 | C05 | 135.3° | 136.1° |
| N13 | C12 | C03 | H031 | 107.3° | 96.3° |
| N13 | C14 | C15 | N16 | 15.2° | 0.3° |
| N13 | C14 | C15 | O28 | 175.2° | 180.0° |
| C14 | N13 | C12 | C03 | 155.2° | 151.5° |
| N13 | C14 | C15 | C27 | 159.5° | 180.0° |
| C14 | N13 | C12 | H121 | 32.0° | 29.4° |
| C15 | N16 | C17 | C18 | 1.5° | 0.0° |
| N16 | C15 | C27 | N26 | 2.5° | 0.2° |
| N16 | C15 | C14 | C27 | 174.7° | 179.7° |
| N16 | C15 | C14 | O28 | 169.6° | 179.8° |
| C15 | N16 | C17 | H171 | 178.5° | 180.0° |
| N16 | C15 | C27 | H271 | 177.5° | 179.8° |
| N16 | C17 | C18 | H171 | 180.0° | 179.9° |
| N16 | C17 | C18 | N19 | 178.9° | 180.0° |
| N16 | C17 | C18 | N26 | 0.8° | 0.2° |
| C17 | N16 | C15 | C14 | 177.7° | 180.0° |
| C17 | N16 | C15 | C27 | 3.1° | 0.3° |
| C17 | C18 | N19 | C20 | 159.3° | 0.0° |
| C17 | C18 | N19 | N26 | 178.1° | 179.8° |
| C17 | C18 | N26 | C27 | 1.3° | 0.2° |
| C17 | C18 | N19 | H191 | 79.1° | 179.9° |
| N19 | C20 | C21 | C25 | 122.3° | 119.9° |
| N19 | C20 | C21 | H201 | 119.7° | 120.2° |
| N19 | C20 | C21 | C22 | 177.5° | 176.8° |
| N19 | C20 | C25 | C24 | 176.9° | 176.9° |
| C20 | N19 | C18 | H191 | 121.5° | 179.9° |
| C20 | N19 | C18 | N26 | 18.8° | 179.8° |
| N19 | C20 | C25 | H201 | 117.7° | 120.2° |
| N19 | C20 | C21 | H211 | 62.6° | 63.2° |
| N19 | C20 | C21 | H212 | 57.5° | 56.9° |
| N19 | C20 | C25 | H252 | 62.6° | 56.9° |
| N19 | C20 | C25 | H251 | 56.4° | 63.2° |
| C20 | C21 | C22 | H211 | 120.0° | 119.9° |
| C20 | C21 | C22 | H212 | 120.0° | 119.9° |
| C20 | C21 | C22 | O23 | 60.9° | 57.6° |
| C21 | C20 | C25 | C24 | 52.7° | 56.9° |
| C21 | C20 | N19 | C18 | 72.1° | 85.4° |
| C21 | C20 | C25 | H201 | 118.1° | 119.9° |
| C20 | C21 | H211 | H212 | 120.1° | 120.1° |
| C20 | C21 | C22 | H222 | 59.5° | 62.3° |
| C20 | C21 | C22 | H221 | 178.6° | 177.6° |
| C21 | C20 | C25 | H252 | 173.2° | 63.0° |
| C21 | C20 | C25 | H251 | 67.8° | 176.9° |
| C21 | C20 | N19 | H191 | 166.4° | 94.5° |
| C21 | C22 | O23 | H222 | 120.4° | 119.9° |
| C21 | C22 | O23 | H221 | 120.4° | 120.0° |
| C21 | C22 | O23 | C24 | 59.8° | 61.2° |
| C22 | C21 | C20 | C25 | 55.2° | 56.9° |
| C22 | C21 | C20 | H201 | 62.9° | 62.9° |
| C22 | C21 | H211 | H212 | 120.1° | 120.2° |
| C21 | C22 | H222 | H221 | 118.6° | 120.0° |
| C22 | O23 | C24 | C25 | 55.0° | 61.2° |
| O23 | C22 | C21 | H211 | 179.1° | 177.5° |
| O23 | C22 | C21 | H212 | 59.0° | 62.3° |
| O23 | C22 | H222 | H221 | 118.6° | 120.1° |
| C22 | O23 | C24 | H241 | 65.4° | 178.8° |
| C22 | O23 | C24 | H242 | 175.5° | 58.8° |
| O23 | C24 | C25 | H241 | 120.4° | 120.0° |
| O23 | C24 | C25 | H242 | 120.5° | 120.0° |
| O23 | C24 | C25 | C20 | 53.3° | 57.6° |
| C24 | O23 | C22 | H222 | 60.6° | 58.8° |
| C24 | O23 | C22 | H221 | 179.8° | 178.8° |
| O23 | C24 | H241 | H242 | 118.6° | 120.1° |
| O23 | C24 | C25 | H252 | 173.8° | 62.3° |
| O23 | C24 | C25 | H251 | 67.2° | 177.5° |
| C24 | C25 | C20 | H252 | 120.5° | 119.9° |
| C24 | C25 | C20 | H251 | 120.5° | 119.9° |
| C24 | C25 | C20 | H201 | 65.4° | 62.9° |
| C25 | C24 | H241 | H242 | 118.6° | 120.0° |
| C24 | C25 | H252 | H251 | 118.5° | 120.2° |
| N19 | C18 | N26 | C27 | 179.4° | 180.0° |
| C18 | N19 | C20 | C25 | 165.0° | 155.0° |
| N19 | C18 | C17 | H171 | 1.1° | 0.1° |
| C18 | N19 | C20 | H201 | 47.5° | 34.8° |
| C18 | N26 | C27 | C15 | 0.3° | 0.0° |
| N26 | C18 | C17 | H171 | 179.2° | 179.7° |
| C18 | N26 | C27 | H271 | 179.7° | 180.0° |
| N26 | C18 | N19 | H191 | 102.7° | 0.3° |
| N26 | C27 | C15 | C14 | 177.2° | 180.0° |
| N26 | C27 | C15 | H271 | 180.0° | 180.0° |
| C14 | C15 | C27 | H271 | 2.8° | 0.0° |
| C15 | C14 | N13 | H131 | 3.7° | 0.0° |
| O28 | C14 | C15 | C27 | 15.7° | 0.0° |
| O28 | C14 | N13 | H131 | 178.8° | 180.0° |
| C02 | C03 | C12 | H031 | 119.0° | 123.4° |
| C02 | C03 | C04 | H042 | 132.3° | 149.2° |
| C02 | C03 | C04 | H041 | 12.0° | 27.1° |
| C02 | C03 | C12 | H121 | 135.4° | 149.2° |
| C03 | C02 | O29 | H1 | 179.9° | 179.7° |
| O29 | C02 | C03 | C12 | 72.4° | 95.3° |
| O29 | C02 | C03 | H031 | 168.2° | 28.2° |
| C03 | C12 | C11 | C05 | 9.9° | 17.2° |
| C12 | C03 | C04 | H042 | 104.8° | 92.6° |
| C12 | C03 | C04 | H041 | 134.8° | 145.3° |
| C03 | C12 | N13 | H131 | 24.9° | 28.5° |
| C11 | C05 | C04 | H042 | 110.8° | 101.7° |
| C11 | C05 | C04 | H041 | 128.8° | 136.1° |
| C05 | C11 | C10 | H101 | 180.0° | 179.9° |
| C05 | C11 | C12 | H121 | 106.4° | 101.7° |
| C25 | C20 | C21 | H211 | 175.2° | 176.9° |
| C25 | C20 | C21 | H212 | 64.8° | 63.0° |
| C20 | C25 | C24 | H241 | 67.1° | 177.6° |
| C20 | C25 | C24 | H242 | 173.8° | 62.4° |
| C20 | C25 | H252 | H251 | 118.5° | 120.1° |
| C25 | C20 | N19 | H191 | 43.5° | 25.1° |
| H031 | C03 | C04 | H042 | 12.1° | 25.8° |
| H031 | C03 | C04 | H041 | 108.3° | 96.3° |
| H031 | C03 | C12 | H121 | 16.4° | 25.8° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 0.0° |
| H121 | C12 | N13 | H131 | 148.0° | 150.6° |
| H201 | C20 | C21 | H211 | 57.1° | 57.0° |
| H201 | C20 | C21 | H212 | 177.2° | 177.2° |
| H201 | C20 | C25 | H252 | 55.1° | 177.1° |
| H201 | C20 | C25 | H251 | 174.1° | 57.0° |
| H201 | C20 | N19 | H191 | 74.1° | 145.2° |
| H211 | C21 | C22 | H222 | 60.4° | 57.6° |
| H211 | C21 | C22 | H221 | 58.7° | 62.5° |
| H212 | C21 | C22 | H222 | 179.5° | 177.8° |
| H212 | C21 | C22 | H221 | 61.4° | 57.7° |
| H241 | C24 | C25 | H252 | 53.4° | 57.7° |
| H241 | C24 | C25 | H251 | 172.4° | 62.5° |
| H242 | C24 | C25 | H252 | 65.7° | 177.7° |
| H242 | C24 | C25 | H251 | 53.3° | 57.6° |
