JRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C15 | doub | 1.21Å | 1.18Å | |
| C15 | N16 | sing | 1.34Å | 1.44Å | |
| C15 | C08 | sing | 1.50Å | 1.58Å | |
| N16 | C17 | sing | 1.46Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.60Å | |
| C08 | N07 | sing | 1.47Å | 1.57Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C12 | O11 | sing | 1.45Å | 1.49Å | |
| C09 | C10 | sing | 1.51Å | 1.61Å | |
| O11 | C10 | sing | 1.34Å | 1.38Å | |
| C18 | N07 | sing | 1.47Å | 1.54Å | |
| C10 | O14 | doub | 1.21Å | 1.20Å | |
| N07 | C06 | sing | 1.47Å | 1.52Å | |
| C06 | C05 | sing | 1.51Å | 1.48Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C15 | N16 | 118.4° | 118.6° |
| O19 | C15 | C08 | 122.4° | 118.7° |
| N16 | C15 | C08 | 119.2° | 122.8° |
| C15 | N16 | C17 | 121.3° | 122.9° |
| C15 | N16 | H161 | 119.3° | 118.6° |
| C15 | C08 | C09 | 109.4° | 109.4° |
| C15 | C08 | N07 | 116.6° | 110.0° |
| C15 | C08 | H081 | 104.9° | 109.4° |
| N16 | C17 | C18 | 109.0° | 110.0° |
| N16 | C17 | H171 | 109.6° | 109.4° |
| N16 | C17 | H172 | 109.6° | 109.3° |
| C17 | N16 | H161 | 119.4° | 118.5° |
| C13 | C12 | O11 | 113.6° | 109.4° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.4° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C13 | C12 | H121 | 108.4° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.5° |
| C09 | C08 | N07 | 114.8° | 109.4° |
| C08 | C09 | C10 | 116.6° | 109.5° |
| C09 | C08 | H081 | 104.7° | 109.4° |
| C08 | C09 | H092 | 107.7° | 109.5° |
| C08 | C09 | H091 | 107.7° | 109.5° |
| C08 | N07 | C18 | 112.9° | 110.2° |
| C08 | N07 | C06 | 111.1° | 111.0° |
| N07 | C08 | H081 | 105.1° | 109.3° |
| C17 | C18 | N07 | 116.6° | 108.8° |
| C18 | C17 | H171 | 109.6° | 109.4° |
| C18 | C17 | H172 | 109.5° | 109.3° |
| C17 | C18 | H182 | 107.7° | 109.6° |
| C17 | C18 | H181 | 107.7° | 109.6° |
| C12 | O11 | C10 | 120.3° | 117.0° |
| O11 | C12 | H121 | 108.5° | 109.5° |
| O11 | C12 | H122 | 108.4° | 109.4° |
| C09 | C10 | O11 | 119.4° | 120.0° |
| C09 | C10 | O14 | 119.9° | 120.0° |
| C10 | C09 | H092 | 107.7° | 109.4° |
| C10 | C09 | H091 | 107.6° | 109.5° |
| O11 | C10 | O14 | 120.7° | 120.0° |
| C18 | N07 | C06 | 112.3° | 111.0° |
| N07 | C18 | H182 | 107.7° | 109.6° |
| N07 | C18 | H181 | 107.6° | 109.6° |
| N07 | C06 | C05 | 121.1° | 109.5° |
| N07 | C06 | H061 | 106.5° | 109.4° |
| N07 | C06 | H062 | 106.5° | 109.5° |
| C06 | C05 | C04 | 127.2° | 120.0° |
| C06 | C05 | C20 | 114.0° | 120.0° |
| C05 | C06 | H061 | 106.5° | 109.5° |
| C05 | C06 | H062 | 106.5° | 109.5° |
| C04 | C05 | C20 | 118.7° | 120.0° |
| C05 | C04 | C03 | 118.9° | 119.9° |
| C05 | C04 | H041 | 120.6° | 120.1° |
| C05 | C20 | C21 | 122.2° | 120.1° |
| C05 | C20 | H201 | 118.9° | 120.0° |
| C04 | C03 | C02 | 120.8° | 120.0° |
| C04 | C03 | H031 | 119.6° | 120.0° |
| C03 | C04 | H041 | 120.6° | 120.0° |
| C20 | C21 | C02 | 120.6° | 120.0° |
| C21 | C20 | H201 | 118.9° | 120.0° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C03 | C02 | C21 | 118.9° | 120.0° |
| C03 | C02 | C01 | 125.6° | 120.0° |
| C02 | C03 | H031 | 119.6° | 120.0° |
| C21 | C02 | C01 | 115.5° | 120.0° |
| C02 | C21 | H211 | 119.7° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.4° | 109.5° |
| H133 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C15 | N16 | C08 | 178.3° | 179.8° |
| O19 | C15 | N16 | C17 | 179.3° | 178.6° |
| O19 | C15 | C08 | C09 | 66.1° | 76.8° |
| O19 | C15 | C08 | N07 | 161.5° | 163.0° |
| O19 | C15 | C08 | H081 | 45.7° | 43.0° |
| O19 | C15 | N16 | H161 | 0.7° | 1.5° |
| C15 | N16 | C17 | H161 | 180.0° | 179.9° |
| N16 | C15 | C08 | C09 | 112.0° | 103.0° |
| N16 | C15 | C08 | N07 | 20.3° | 17.2° |
| C15 | N16 | C17 | C18 | 36.2° | 18.1° |
| C15 | N16 | C17 | H171 | 83.7° | 138.3° |
| C15 | N16 | C17 | H172 | 156.1° | 101.9° |
| N16 | C15 | C08 | H081 | 136.1° | 137.2° |
| C08 | C15 | N16 | C17 | 1.1° | 1.6° |
| C15 | C08 | C09 | N07 | 133.3° | 120.5° |
| C15 | C08 | C09 | H081 | 112.0° | 119.8° |
| C15 | C08 | N07 | H081 | 115.7° | 120.1° |
| C15 | C08 | C09 | C10 | 48.3° | 67.2° |
| C15 | C08 | N07 | C18 | 0.0° | 50.3° |
| C15 | C08 | N07 | C06 | 127.2° | 173.7° |
| C15 | C08 | C09 | H092 | 169.3° | 172.9° |
| C15 | C08 | C09 | H091 | 72.7° | 52.8° |
| C08 | C15 | N16 | H161 | 178.9° | 178.3° |
| N16 | C17 | C18 | H171 | 120.0° | 120.2° |
| N16 | C17 | C18 | H172 | 119.9° | 120.0° |
| N16 | C17 | C18 | N07 | 57.8° | 50.3° |
| N16 | C17 | H171 | H172 | 120.2° | 119.7° |
| N16 | C17 | C18 | H182 | 178.8° | 69.5° |
| N16 | C17 | C18 | H181 | 63.2° | 170.1° |
| C13 | C12 | O11 | H121 | 120.6° | 120.0° |
| C13 | C12 | O11 | H122 | 120.6° | 120.0° |
| C13 | C12 | O11 | C10 | 49.4° | 180.0° |
| C12 | C13 | H133 | H131 | 120.0° | 119.9° |
| C12 | C13 | H133 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 118.1° | 120.1° |
| C09 | C08 | N07 | H081 | 114.5° | 119.8° |
| C08 | C09 | C10 | H092 | 121.0° | 120.0° |
| C08 | C09 | C10 | H091 | 121.0° | 120.0° |
| C08 | C09 | C10 | O11 | 5.5° | 173.2° |
| C09 | C08 | N07 | C18 | 129.9° | 69.8° |
| C08 | C09 | C10 | O14 | 175.4° | 7.0° |
| C09 | C08 | N07 | C06 | 2.7° | 53.5° |
| C08 | C09 | H092 | H091 | 116.8° | 120.0° |
| C08 | N07 | C18 | C17 | 39.5° | 69.0° |
| N07 | C08 | C09 | C10 | 85.0° | 172.3° |
| C08 | N07 | C18 | C06 | 126.6° | 123.4° |
| C08 | N07 | C06 | C05 | 177.2° | 163.9° |
| C08 | N07 | C06 | H061 | 61.1° | 76.1° |
| C08 | N07 | C06 | H062 | 55.6° | 43.8° |
| N07 | C08 | C09 | H092 | 36.0° | 52.4° |
| N07 | C08 | C09 | H091 | 154.0° | 67.7° |
| C08 | N07 | C18 | H182 | 160.6° | 50.8° |
| C08 | N07 | C18 | H181 | 81.5° | 171.2° |
| C17 | C18 | N07 | H182 | 121.1° | 119.8° |
| C17 | C18 | N07 | H181 | 121.0° | 119.8° |
| C17 | C18 | N07 | C06 | 87.1° | 167.6° |
| C18 | C17 | H171 | H172 | 120.1° | 119.7° |
| C18 | C17 | N16 | H161 | 143.8° | 161.8° |
| C17 | C18 | H182 | H181 | 116.8° | 120.4° |
| C12 | O11 | C10 | C09 | 160.5° | 179.8° |
| C12 | O11 | C10 | O14 | 20.4° | 0.0° |
| O11 | C12 | C13 | H133 | 180.0° | 60.0° |
| O11 | C12 | C13 | H131 | 60.0° | 180.0° |
| O11 | C12 | C13 | H132 | 60.0° | 60.0° |
| O11 | C12 | H121 | H122 | 118.1° | 120.0° |
| C09 | C10 | O11 | O14 | 179.1° | 179.8° |
| C10 | C09 | C08 | H081 | 160.3° | 52.6° |
| C10 | C09 | H092 | H091 | 116.7° | 120.0° |
| O11 | C10 | C09 | H092 | 115.5° | 66.8° |
| O11 | C10 | C09 | H091 | 126.6° | 53.2° |
| C10 | O11 | C12 | H121 | 71.2° | 60.0° |
| C10 | O11 | C12 | H122 | 170.0° | 60.0° |
| C18 | N07 | C06 | C05 | 49.7° | 73.2° |
| N07 | C18 | C17 | H171 | 62.2° | 170.5° |
| N07 | C18 | C17 | H172 | 177.7° | 69.7° |
| C18 | N07 | C06 | H061 | 171.3° | 46.8° |
| C18 | N07 | C06 | H062 | 72.0° | 166.7° |
| C18 | N07 | C08 | H081 | 115.6° | 170.4° |
| N07 | C18 | H182 | H181 | 116.7° | 120.3° |
| O14 | C10 | C09 | H092 | 63.6° | 113.0° |
| O14 | C10 | C09 | H091 | 54.3° | 127.0° |
| N07 | C06 | C05 | H061 | 121.6° | 120.0° |
| N07 | C06 | C05 | H062 | 121.6° | 120.0° |
| N07 | C06 | C05 | C04 | 25.2° | 90.0° |
| N07 | C06 | C05 | C20 | 157.6° | 90.5° |
| N07 | C06 | H061 | H062 | 114.7° | 119.9° |
| C06 | N07 | C08 | H081 | 117.2° | 66.2° |
| C06 | N07 | C18 | H182 | 34.0° | 72.6° |
| C06 | N07 | C18 | H181 | 151.9° | 47.8° |
| C06 | C05 | C04 | C20 | 177.1° | 179.5° |
| C06 | C05 | C04 | C03 | 178.8° | 179.9° |
| C06 | C05 | C20 | C21 | 179.1° | 180.0° |
| C06 | C05 | C20 | H201 | 0.9° | 0.3° |
| C06 | C05 | C04 | H041 | 1.2° | 0.3° |
| C05 | C06 | H061 | H062 | 114.8° | 120.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.6° |
| C04 | C05 | C20 | C21 | 1.6° | 0.6° |
| C05 | C04 | C03 | C02 | 1.3° | 0.4° |
| C04 | C05 | C20 | H201 | 178.4° | 179.7° |
| C05 | C04 | C03 | H031 | 178.8° | 179.7° |
| C04 | C05 | C06 | H061 | 96.5° | 150.0° |
| C04 | C05 | C06 | H062 | 146.8° | 30.0° |
| C20 | C05 | C04 | C03 | 1.7° | 0.6° |
| C05 | C20 | C21 | H201 | 180.0° | 179.7° |
| C05 | C20 | C21 | C02 | 1.0° | 0.3° |
| C05 | C20 | C21 | H211 | 179.1° | 179.7° |
| C20 | C05 | C04 | H041 | 178.3° | 179.8° |
| C20 | C05 | C06 | H061 | 80.7° | 29.5° |
| C20 | C05 | C06 | H062 | 36.0° | 149.4° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C21 | 0.6° | 0.1° |
| C04 | C03 | C02 | C01 | 179.8° | 179.9° |
| C20 | C21 | C02 | C03 | 0.4° | 0.0° |
| C20 | C21 | C02 | H211 | 180.0° | 180.0° |
| C20 | C21 | C02 | C01 | 179.7° | 180.0° |
| C03 | C02 | C21 | C01 | 179.3° | 180.0° |
| C03 | C02 | C21 | H211 | 179.6° | 180.0° |
| C03 | C02 | C01 | H012 | 90.5° | 90.0° |
| C03 | C02 | C01 | H011 | 149.5° | 30.0° |
| C03 | C02 | C01 | H013 | 29.6° | 150.0° |
| C02 | C03 | C04 | H041 | 178.8° | 180.0° |
| C02 | C21 | C20 | H201 | 179.0° | 180.0° |
| C21 | C02 | C01 | H012 | 90.3° | 90.0° |
| C21 | C02 | C01 | H011 | 29.7° | 150.0° |
| C21 | C02 | C01 | H013 | 149.7° | 30.0° |
| C21 | C02 | C03 | H031 | 179.4° | 180.0° |
| C01 | C02 | C21 | H211 | 0.3° | 0.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.2° | 0.0° |
| H133 | C13 | H131 | H132 | 120.0° | 120.0° |
| H133 | C13 | C12 | H121 | 59.3° | 180.0° |
| H133 | C13 | C12 | H122 | 59.4° | 59.9° |
| H131 | C13 | C12 | H121 | 60.6° | 60.0° |
| H131 | C13 | C12 | H122 | 179.4° | 60.0° |
| H132 | C13 | C12 | H121 | 179.4° | 60.0° |
| H132 | C13 | C12 | H122 | 60.6° | 179.9° |
| H171 | C17 | N16 | H161 | 96.2° | 41.6° |
| H171 | C17 | C18 | H182 | 58.9° | 50.7° |
| H171 | C17 | C18 | H181 | 176.8° | 69.7° |
| H172 | C17 | N16 | H161 | 23.9° | 78.2° |
| H172 | C17 | C18 | H182 | 61.2° | 170.5° |
| H172 | C17 | C18 | H181 | 56.7° | 50.1° |
| H201 | C20 | C21 | H211 | 0.9° | 0.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 1.2° | 0.1° |
| H081 | C08 | C09 | H092 | 78.7° | 67.4° |
| H081 | C08 | C09 | H091 | 39.3° | 172.6° |
