QOR
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 | 1.49Å | |
| 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 | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| 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 | 1.32Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 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 | 1.46Å | |
| N26 | C18 | sing | 1.33Å | 1.32Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| O28 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| O29 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.52Å | |
| C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.53Å | 1.46Å | |
| C17 | H171 | 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 | |
| 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 | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | 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 | 120.5° | 120.0° |
| O01 | C02 | O29 | 119.9° | 120.0° |
| C03 | C04 | C05 | 104.3° | 105.2° |
| C04 | C03 | C02 | 114.0° | 110.8° |
| C04 | C03 | C12 | 106.4° | 102.4° |
| C04 | C03 | H031 | 108.7° | 111.0° |
| C03 | C04 | H041 | 110.8° | 110.3° |
| C03 | C04 | H042 | 110.7° | 110.3° |
| C04 | C05 | C06 | 132.5° | 130.4° |
| C04 | C05 | C11 | 108.0° | 109.8° |
| C05 | C04 | H041 | 110.8° | 110.3° |
| C05 | C04 | H042 | 110.7° | 110.4° |
| C05 | C06 | O07 | 121.2° | 119.9° |
| C05 | C06 | C08 | 119.9° | 120.2° |
| C06 | C05 | C11 | 119.5° | 119.7° |
| O07 | C06 | C08 | 118.9° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.1° |
| C06 | C08 | C09 | 120.3° | 119.9° |
| C06 | C08 | H081 | 119.9° | 120.2° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.3° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C10 | C11 | C12 | 130.5° | 130.4° |
| C10 | C11 | C05 | 120.3° | 119.9° |
| C11 | C10 | H101 | 120.1° | 119.8° |
| C11 | C12 | N13 | 113.0° | 110.3° |
| C11 | C12 | C03 | 103.0° | 105.2° |
| C12 | C11 | C05 | 109.2° | 109.7° |
| C11 | C12 | H121 | 108.2° | 110.3° |
| C12 | N13 | C14 | 123.0° | 120.0° |
| N13 | C12 | C03 | 114.0° | 110.4° |
| N13 | C12 | H121 | 109.6° | 110.3° |
| C12 | N13 | H131 | 118.5° | 120.0° |
| N13 | C14 | C15 | 117.3° | 120.0° |
| N13 | C14 | O28 | 121.7° | 120.0° |
| C14 | N13 | H131 | 118.5° | 120.0° |
| C15 | N16 | C17 | 121.0° | 120.0° |
| N16 | C15 | C14 | 119.7° | 120.0° |
| N16 | C15 | C27 | 119.7° | 120.0° |
| N16 | C17 | C18 | 119.0° | 120.0° |
| N16 | C17 | H171 | 120.5° | 119.9° |
| C17 | C18 | N19 | 119.4° | 120.0° |
| C17 | C18 | N26 | 120.6° | 120.0° |
| C18 | C17 | H171 | 120.5° | 120.0° |
| N19 | C20 | C21 | 109.5° | 109.5° |
| C20 | N19 | C18 | 121.5° | 120.0° |
| N19 | C20 | C25 | 111.7° | 109.6° |
| N19 | C20 | H201 | 108.5° | 109.5° |
| C20 | N19 | H191 | 106.4° | 120.0° |
| C20 | C21 | C22 | 112.3° | 109.2° |
| C21 | C20 | C25 | 110.3° | 109.0° |
| C21 | C20 | H201 | 108.4° | 109.6° |
| C20 | C21 | H211 | 108.8° | 109.5° |
| C20 | C21 | H212 | 108.7° | 109.5° |
| C21 | C22 | O23 | 112.2° | 109.4° |
| C22 | C21 | H211 | 108.8° | 109.5° |
| C22 | C21 | H212 | 108.8° | 109.6° |
| C21 | C22 | H221 | 108.8° | 109.5° |
| C21 | C22 | H222 | 108.8° | 109.5° |
| C22 | O23 | C24 | 108.0° | 114.1° |
| O23 | C22 | H221 | 108.8° | 109.5° |
| O23 | C22 | H222 | 108.8° | 109.5° |
| O23 | C24 | C25 | 111.8° | 109.4° |
| O23 | C24 | H241 | 108.9° | 109.5° |
| O23 | C24 | H242 | 108.9° | 109.5° |
| C24 | C25 | C20 | 109.3° | 109.2° |
| C25 | C24 | H241 | 108.9° | 109.5° |
| C25 | C24 | H242 | 108.9° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.6° |
| N19 | C18 | N26 | 120.0° | 120.0° |
| C18 | N19 | H191 | 106.4° | 120.1° |
| C18 | N26 | C27 | 119.7° | 120.0° |
| N26 | C27 | C15 | 120.0° | 120.0° |
| N26 | C27 | H271 | 120.0° | 120.0° |
| C15 | C14 | O28 | 121.0° | 120.0° |
| C14 | C15 | C27 | 120.6° | 120.0° |
| C03 | C02 | O29 | 119.6° | 120.0° |
| C02 | C03 | C12 | 111.4° | 110.8° |
| C02 | C03 | H031 | 107.8° | 110.7° |
| C02 | O29 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 108.6° | 110.3° |
| C12 | C03 | H031 | 108.4° | 110.9° |
| C15 | C27 | H271 | 120.0° | 120.0° |
| C25 | C20 | H201 | 108.4° | 109.5° |
| C20 | C25 | H252 | 109.5° | 109.5° |
| C20 | C25 | H251 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 110.3° |
| H211 | C21 | H212 | 109.5° | 109.6° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 23.0° | 18.4° |
| O01 | C02 | C03 | O29 | 180.0° | 180.0° |
| O01 | C02 | C03 | C12 | 97.4° | 94.5° |
| O01 | C02 | C03 | H031 | 143.8° | 142.0° |
| O01 | C02 | O29 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H041 | 119.2° | 118.9° |
| C03 | C04 | C05 | H042 | 119.1° | 119.0° |
| C03 | C04 | C05 | C06 | 161.4° | 162.9° |
| C04 | C03 | C12 | C11 | 28.9° | 26.4° |
| C04 | C03 | C12 | N13 | 93.9° | 92.6° |
| C04 | C03 | C02 | C12 | 120.4° | 112.9° |
| C04 | C03 | C02 | H031 | 120.8° | 123.6° |
| C04 | C03 | C02 | O29 | 157.0° | 161.5° |
| C04 | C03 | C12 | H031 | 116.7° | 118.4° |
| C03 | C04 | C05 | C11 | 18.8° | 17.2° |
| C04 | C03 | C12 | H121 | 143.5° | 145.2° |
| C03 | C04 | H041 | H042 | 122.4° | 122.1° |
| C04 | C05 | C06 | C11 | 179.8° | 179.9° |
| C04 | C05 | C06 | O07 | 0.1° | 0.1° |
| C04 | C05 | C06 | C08 | 179.7° | 180.0° |
| C04 | C05 | C11 | C10 | 179.4° | 180.0° |
| C04 | C05 | C11 | C12 | 0.7° | 0.0° |
| C05 | C04 | C03 | C02 | 152.8° | 144.6° |
| C05 | C04 | C03 | C12 | 29.6° | 26.4° |
| C05 | C04 | C03 | H031 | 86.9° | 92.0° |
| C05 | C04 | H041 | H042 | 122.4° | 122.1° |
| C05 | C06 | O07 | C08 | 179.6° | 179.9° |
| C05 | C06 | C08 | C09 | 0.3° | 0.0° |
| C06 | C05 | C11 | C10 | 0.7° | 0.0° |
| C06 | C05 | C11 | C12 | 179.4° | 180.0° |
| C06 | C05 | C04 | H041 | 79.4° | 78.2° |
| C06 | C05 | C04 | H042 | 42.2° | 43.9° |
| C05 | C06 | C08 | H081 | 179.7° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 89.9° |
| O07 | C06 | C08 | C09 | 179.9° | 180.0° |
| O07 | C06 | C05 | C11 | 179.9° | 180.0° |
| O07 | C06 | C08 | H081 | 0.1° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C06 | C05 | C11 | 0.5° | 0.1° |
| C06 | C08 | C09 | H091 | 179.8° | 180.0° |
| C08 | C06 | O07 | H071 | 0.4° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.5° | 0.1° |
| C08 | C09 | C10 | H101 | 179.5° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 179.1° | 179.9° |
| C09 | C10 | C11 | C05 | 0.7° | 0.1° |
| C10 | C09 | C08 | H081 | 179.7° | 179.9° |
| C10 | C11 | C12 | C05 | 178.6° | 180.0° |
| C10 | C11 | C12 | N13 | 75.1° | 78.1° |
| C10 | C11 | C12 | C03 | 161.3° | 162.8° |
| C10 | C11 | C12 | H121 | 46.4° | 43.9° |
| C11 | C10 | C09 | H091 | 179.5° | 180.0° |
| C11 | C12 | N13 | C03 | 117.2° | 115.9° |
| C11 | C12 | N13 | H121 | 120.8° | 122.0° |
| C11 | C12 | N13 | C14 | 67.1° | 87.7° |
| C11 | C12 | C03 | C02 | 153.8° | 144.6° |
| C11 | C12 | C03 | H121 | 114.6° | 118.9° |
| C12 | C11 | C10 | H101 | 0.9° | 0.1° |
| C11 | C12 | C03 | H031 | 87.8° | 92.1° |
| C11 | C12 | N13 | H131 | 112.9° | 92.3° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 177.9° | 179.9° |
| C12 | N13 | C14 | O28 | 1.0° | 0.0° |
| N13 | C12 | C03 | C02 | 30.9° | 25.6° |
| N13 | C12 | C03 | H121 | 122.6° | 122.1° |
| N13 | C12 | C11 | C05 | 106.3° | 101.9° |
| N13 | C12 | C03 | H031 | 149.4° | 149.0° |
| N13 | C14 | C15 | N16 | 8.5° | 0.8° |
| N13 | C14 | C15 | O28 | 178.9° | 179.9° |
| C14 | N13 | C12 | C03 | 175.6° | 156.4° |
| N13 | C14 | C15 | C27 | 169.2° | 180.0° |
| C14 | N13 | C12 | H121 | 53.6° | 34.3° |
| C15 | N16 | C17 | C18 | 0.7° | 0.1° |
| N16 | C15 | C27 | N26 | 1.0° | 0.8° |
| N16 | C15 | C14 | C27 | 177.7° | 179.2° |
| N16 | C15 | C14 | O28 | 172.6° | 179.3° |
| C15 | N16 | C17 | H171 | 179.3° | 180.0° |
| N16 | C15 | C27 | H271 | 179.0° | 179.2° |
| N16 | C17 | C18 | H171 | 180.0° | 179.9° |
| N16 | C17 | C18 | N19 | 179.7° | 180.0° |
| N16 | C17 | C18 | N26 | 0.4° | 0.3° |
| C17 | N16 | C15 | C14 | 179.1° | 179.6° |
| C17 | N16 | C15 | C27 | 1.4° | 0.5° |
| C17 | C18 | N19 | C20 | 161.3° | 0.0° |
| C17 | C18 | N19 | N26 | 179.3° | 179.7° |
| C17 | C18 | N26 | C27 | 0.8° | 0.0° |
| C17 | C18 | N19 | H191 | 77.0° | 180.0° |
| N19 | C20 | C21 | C25 | 123.3° | 119.9° |
| N19 | C20 | C21 | H201 | 118.2° | 120.2° |
| N19 | C20 | C21 | C22 | 176.5° | 176.8° |
| N19 | C20 | C25 | C24 | 177.8° | 176.9° |
| C20 | N19 | C18 | H191 | 121.7° | 180.0° |
| C20 | N19 | C18 | N26 | 17.9° | 179.7° |
| N19 | C20 | C25 | H201 | 119.5° | 120.2° |
| N19 | C20 | C21 | H211 | 56.1° | 57.0° |
| N19 | C20 | C21 | H212 | 63.1° | 63.2° |
| N19 | C20 | C25 | H252 | 57.8° | 63.3° |
| N19 | C20 | C25 | H251 | 62.2° | 56.9° |
| C20 | C21 | C22 | H211 | 120.4° | 119.9° |
| C20 | C21 | C22 | H212 | 120.4° | 119.9° |
| C20 | C21 | C22 | O23 | 54.1° | 57.6° |
| C21 | C20 | C25 | C24 | 55.8° | 57.0° |
| C21 | C20 | N19 | C18 | 164.5° | 85.4° |
| C21 | C20 | C25 | H201 | 118.5° | 120.0° |
| C20 | C21 | H211 | H212 | 118.7° | 120.1° |
| C20 | C21 | C22 | H221 | 174.6° | 177.6° |
| C20 | C21 | C22 | H222 | 66.3° | 62.3° |
| C21 | C20 | C25 | H252 | 64.2° | 176.9° |
| C21 | C20 | C25 | H251 | 175.8° | 62.9° |
| C21 | C20 | N19 | H191 | 42.8° | 94.5° |
| C21 | C22 | O23 | H221 | 120.4° | 120.0° |
| C21 | C22 | O23 | H222 | 120.4° | 119.9° |
| C21 | C22 | O23 | C24 | 56.2° | 61.1° |
| C22 | C21 | C20 | C25 | 53.2° | 57.0° |
| C22 | C21 | C20 | H201 | 65.3° | 62.9° |
| C22 | C21 | H211 | H212 | 118.7° | 120.2° |
| C21 | C22 | H221 | H222 | 118.7° | 120.0° |
| C22 | O23 | C24 | C25 | 60.4° | 61.2° |
| O23 | C22 | C21 | H211 | 66.3° | 62.3° |
| O23 | C22 | C21 | H212 | 174.5° | 177.5° |
| O23 | C22 | H221 | H222 | 118.8° | 120.0° |
| C22 | O23 | C24 | H241 | 179.3° | 58.8° |
| C22 | O23 | C24 | H242 | 60.0° | 178.8° |
| O23 | C24 | C25 | H241 | 120.3° | 120.0° |
| O23 | C24 | C25 | H242 | 120.4° | 120.0° |
| O23 | C24 | C25 | C20 | 61.2° | 57.6° |
| C24 | O23 | C22 | H221 | 176.6° | 178.8° |
| C24 | O23 | C22 | H222 | 64.3° | 58.8° |
| O23 | C24 | H241 | H242 | 118.9° | 120.0° |
| O23 | C24 | C25 | H252 | 58.7° | 177.5° |
| O23 | C24 | C25 | H251 | 178.8° | 62.2° |
| C24 | C25 | C20 | H252 | 120.0° | 119.9° |
| C24 | C25 | C20 | H251 | 120.0° | 119.9° |
| C24 | C25 | C20 | H201 | 62.7° | 63.0° |
| C25 | C24 | H241 | H242 | 119.0° | 120.0° |
| C24 | C25 | H252 | H251 | 120.1° | 120.2° |
| N19 | C18 | N26 | C27 | 180.0° | 179.7° |
| C18 | N19 | C20 | C25 | 73.0° | 155.0° |
| N19 | C18 | C17 | H171 | 0.3° | 0.0° |
| C18 | N19 | C20 | H201 | 46.4° | 34.8° |
| C18 | N26 | C27 | C15 | 0.1° | 0.5° |
| N26 | C18 | C17 | H171 | 179.6° | 179.7° |
| C18 | N26 | C27 | H271 | 179.9° | 179.5° |
| N26 | C18 | N19 | H191 | 103.8° | 0.3° |
| N26 | C27 | C15 | C14 | 178.7° | 180.0° |
| N26 | C27 | C15 | H271 | 180.0° | 180.0° |
| C14 | C15 | C27 | H271 | 1.3° | 0.0° |
| C15 | C14 | N13 | H131 | 2.1° | 0.0° |
| O28 | C14 | C15 | C27 | 9.7° | 0.1° |
| O28 | C14 | N13 | H131 | 179.0° | 179.9° |
| C02 | C03 | C12 | H031 | 118.5° | 123.4° |
| C02 | C03 | C12 | H121 | 91.7° | 96.5° |
| C02 | C03 | C04 | H041 | 33.7° | 25.6° |
| C02 | C03 | C04 | H042 | 88.0° | 96.4° |
| C03 | C02 | O29 | H1 | 180.0° | 180.0° |
| O29 | C02 | C03 | C12 | 82.5° | 85.5° |
| O29 | C02 | C03 | H031 | 36.3° | 37.9° |
| C03 | C12 | C11 | C05 | 17.2° | 17.2° |
| C12 | C03 | C04 | H041 | 89.6° | 92.6° |
| C12 | C03 | C04 | H042 | 148.8° | 145.4° |
| C03 | C12 | N13 | H131 | 4.4° | 23.5° |
| C05 | C11 | C12 | H121 | 132.1° | 136.1° |
| C05 | C11 | C10 | H101 | 179.3° | 179.9° |
| C11 | C05 | C04 | H041 | 100.4° | 101.7° |
| C11 | C05 | C04 | H042 | 137.9° | 136.2° |
| C25 | C20 | C21 | H211 | 67.2° | 62.9° |
| C25 | C20 | C21 | H212 | 173.6° | 176.9° |
| C20 | C25 | C24 | H241 | 178.4° | 62.4° |
| C20 | C25 | C24 | H242 | 59.1° | 177.6° |
| C20 | C25 | H252 | H251 | 120.1° | 120.1° |
| C25 | C20 | N19 | H191 | 165.3° | 25.0° |
| H121 | C12 | C03 | H031 | 26.8° | 26.8° |
| H121 | C12 | N13 | H131 | 126.4° | 145.6° |
| H101 | C10 | C09 | H091 | 0.4° | 0.1° |
| H201 | C20 | C21 | H211 | 174.2° | 177.2° |
| H201 | C20 | C21 | H212 | 55.1° | 57.0° |
| H201 | C20 | C25 | H252 | 177.3° | 56.9° |
| H201 | C20 | C25 | H251 | 57.3° | 177.1° |
| H201 | C20 | N19 | H191 | 75.3° | 145.2° |
| H031 | C03 | C04 | H041 | 154.0° | 149.1° |
| H031 | C03 | C04 | H042 | 32.3° | 27.0° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
| H211 | C21 | C22 | H221 | 54.1° | 57.7° |
| H211 | C21 | C22 | H222 | 173.3° | 177.8° |
| H212 | C21 | C22 | H221 | 65.0° | 62.5° |
| H212 | C21 | C22 | H222 | 54.1° | 57.5° |
| H241 | C24 | C25 | H252 | 61.6° | 57.5° |
| H241 | C24 | C25 | H251 | 58.5° | 177.8° |
| H242 | C24 | C25 | H252 | 179.1° | 62.5° |
| H242 | C24 | C25 | H251 | 60.9° | 57.7° |
