JNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| O24 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.57Å | |
| C19 | C16 | sing | 1.53Å | 1.56Å | |
| O22 | C20 | doub | 1.21Å | 1.30Å | |
| C20 | O21 | sing | 1.34Å | 1.21Å | |
| C16 | N15 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| N15 | C03 | doub | 1.27Å | 1.31Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C04 | sing | 1.55Å | 1.60Å | |
| C03 | C04 | sing | 1.51Å | 1.50Å | |
| C03 | C02 | sing | 1.48Å | 1.50Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C04 | S05 | sing | 1.81Å | 1.87Å | |
| C02 | O26 | sing | 1.35Å | 1.26Å | |
| C06 | C07 | sing | 1.54Å | 1.53Å | |
| C06 | S05 | sing | 1.81Å | 1.85Å | |
| C06 | C14 | sing | 1.54Å | 1.54Å | |
| C07 | N08 | sing | 1.48Å | 1.52Å | |
| C14 | N08 | sing | 1.48Å | 1.50Å | |
| N08 | C09 | sing | 1.38Å | 1.30Å | |
| S13 | C09 | sing | 1.76Å | 1.78Å | |
| S13 | C12 | sing | 1.82Å | 1.82Å | |
| C09 | N10 | doub | 1.28Å | 1.38Å | |
| N10 | C11 | sing | 1.45Å | 1.46Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| O26 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C23 | O24 | 107.9° | 109.5° |
| C25 | C23 | C19 | 112.9° | 109.5° |
| C25 | C23 | H231 | 108.9° | 109.5° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.4° | 109.4° |
| C23 | C25 | H251 | 109.5° | 109.4° |
| O24 | C23 | C19 | 107.5° | 109.4° |
| O24 | C23 | H231 | 110.3° | 109.5° |
| C23 | O24 | H241 | 109.5° | 114.0° |
| C23 | C19 | C20 | 109.9° | 109.5° |
| C23 | C19 | C16 | 113.5° | 109.5° |
| C19 | C23 | H231 | 109.3° | 109.4° |
| C23 | C19 | H191 | 107.9° | 109.5° |
| C20 | C19 | C16 | 111.0° | 109.5° |
| C19 | C20 | O22 | 118.5° | 120.0° |
| C19 | C20 | O21 | 116.1° | 120.0° |
| C20 | C19 | H191 | 107.1° | 109.5° |
| C19 | C16 | N15 | 109.0° | 110.3° |
| C19 | C16 | C17 | 119.8° | 110.3° |
| C19 | C16 | H161 | 108.1° | 110.3° |
| C16 | C19 | H191 | 107.2° | 109.4° |
| O22 | C20 | O21 | 125.4° | 120.0° |
| C20 | O21 | H8 | 109.5° | 117.0° |
| N15 | C16 | C17 | 101.7° | 105.0° |
| C16 | N15 | C03 | 111.5° | 112.6° |
| N15 | C16 | H161 | 109.0° | 110.3° |
| C16 | C17 | C18 | 112.2° | 111.2° |
| C16 | C17 | C04 | 103.3° | 100.8° |
| C16 | C17 | H171 | 109.7° | 111.1° |
| C17 | C16 | H161 | 108.7° | 110.4° |
| N15 | C03 | C04 | 113.1° | 111.2° |
| N15 | C03 | C02 | 120.8° | 124.4° |
| C18 | C17 | C04 | 113.6° | 111.2° |
| C18 | C17 | H171 | 109.2° | 110.9° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.4° |
| C17 | C04 | C03 | 98.5° | 103.8° |
| C17 | C04 | S05 | 109.9° | 110.5° |
| C04 | C17 | H171 | 108.7° | 111.2° |
| C17 | C04 | H041 | 113.0° | 110.6° |
| C04 | C03 | C02 | 124.1° | 124.3° |
| C03 | C04 | S05 | 110.9° | 110.6° |
| C03 | C04 | H041 | 114.6° | 110.6° |
| C03 | C02 | O01 | 112.3° | 120.0° |
| C03 | C02 | O26 | 120.8° | 120.0° |
| O01 | C02 | O26 | 126.9° | 120.0° |
| C04 | S05 | C06 | 108.0° | 103.0° |
| S05 | C04 | H041 | 109.5° | 110.6° |
| C02 | O26 | H9 | 109.5° | 117.1° |
| C07 | C06 | S05 | 116.2° | 113.7° |
| C07 | C06 | C14 | 89.8° | 86.3° |
| C06 | C07 | N08 | 89.0° | 86.1° |
| C07 | C06 | H061 | 113.9° | 113.8° |
| C06 | C07 | H072 | 114.3° | 113.8° |
| C06 | C07 | H071 | 114.3° | 113.7° |
| S05 | C06 | C14 | 112.5° | 113.7° |
| S05 | C06 | H061 | 109.6° | 113.0° |
| C06 | C14 | N08 | 89.2° | 86.1° |
| C14 | C06 | H061 | 113.8° | 113.8° |
| C06 | C14 | H142 | 114.3° | 113.7° |
| C06 | C14 | H141 | 114.3° | 113.8° |
| C07 | N08 | C14 | 91.9° | 91.0° |
| C07 | N08 | C09 | 137.6° | 134.5° |
| N08 | C07 | H072 | 114.3° | 113.8° |
| N08 | C07 | H071 | 114.3° | 113.7° |
| C14 | N08 | C09 | 130.5° | 134.5° |
| N08 | C14 | H142 | 114.2° | 113.7° |
| N08 | C14 | H141 | 114.3° | 113.8° |
| N08 | C09 | S13 | 117.2° | 125.0° |
| N08 | C09 | N10 | 130.1° | 125.0° |
| C09 | S13 | C12 | 93.2° | 95.7° |
| S13 | C09 | N10 | 112.6° | 110.0° |
| S13 | C12 | C11 | 104.9° | 103.3° |
| S13 | C12 | H122 | 110.6° | 110.6° |
| S13 | C12 | H121 | 110.6° | 110.8° |
| C09 | N10 | C11 | 113.5° | 119.9° |
| N10 | C11 | C12 | 112.4° | 111.2° |
| N10 | C11 | H111 | 108.7° | 109.2° |
| N10 | C11 | H112 | 108.7° | 109.1° |
| C12 | C11 | H111 | 108.7° | 109.1° |
| C12 | C11 | H112 | 108.7° | 109.1° |
| C11 | C12 | H122 | 110.6° | 110.7° |
| C11 | C12 | H121 | 110.6° | 110.7° |
| H111 | C11 | H112 | 109.5° | 109.1° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 113.1° |
| H122 | C12 | H121 | 109.4° | 110.6° |
| H142 | C14 | H141 | 109.5° | 113.1° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C23 | O24 | C19 | 122.1° | 120.0° |
| C25 | C23 | O24 | H231 | 118.8° | 120.1° |
| C25 | C23 | C19 | H231 | 121.4° | 120.0° |
| C25 | C23 | C19 | C20 | 56.5° | 174.0° |
| C25 | C23 | C19 | C16 | 178.5° | 66.0° |
| C25 | C23 | C19 | H191 | 59.9° | 53.9° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H251 | 120.0° | 120.0° |
| C23 | C25 | H253 | H251 | 120.0° | 119.9° |
| C25 | C23 | O24 | H241 | 180.0° | 53.4° |
| O24 | C23 | C19 | H231 | 119.7° | 120.0° |
| O24 | C23 | C19 | C20 | 175.4° | 66.0° |
| O24 | C23 | C19 | C16 | 59.7° | 54.0° |
| O24 | C23 | C19 | H191 | 58.9° | 173.9° |
| O24 | C23 | C25 | H252 | 180.0° | 60.0° |
| O24 | C23 | C25 | H253 | 60.0° | 60.0° |
| O24 | C23 | C25 | H251 | 60.0° | 180.0° |
| C23 | C19 | C20 | C16 | 126.3° | 120.0° |
| C23 | C19 | C20 | H191 | 117.0° | 120.1° |
| C23 | C19 | C16 | H191 | 119.0° | 120.0° |
| C23 | C19 | C20 | O22 | 47.9° | 84.1° |
| C23 | C19 | C20 | O21 | 131.7° | 95.9° |
| C23 | C19 | C16 | N15 | 104.2° | 67.8° |
| C23 | C19 | C16 | C17 | 139.4° | 176.6° |
| C23 | C19 | C16 | H161 | 14.3° | 54.3° |
| C19 | C23 | C25 | H252 | 61.3° | 60.0° |
| C19 | C23 | C25 | H253 | 58.7° | 180.0° |
| C19 | C23 | C25 | H251 | 178.7° | 60.0° |
| C19 | C23 | O24 | H241 | 57.9° | 66.6° |
| C20 | C19 | C16 | H191 | 116.6° | 120.0° |
| C19 | C20 | O22 | O21 | 179.6° | 180.0° |
| C20 | C19 | C16 | N15 | 20.2° | 52.2° |
| C20 | C19 | C16 | C17 | 96.2° | 63.4° |
| C20 | C19 | C23 | H231 | 64.8° | 54.0° |
| C20 | C19 | C16 | H161 | 138.6° | 174.4° |
| C19 | C20 | O21 | H8 | 179.6° | 180.0° |
| C16 | C19 | C20 | O22 | 78.5° | 36.0° |
| C16 | C19 | C20 | O21 | 101.9° | 144.1° |
| C19 | C16 | N15 | C17 | 127.5° | 118.9° |
| C19 | C16 | N15 | H161 | 117.9° | 122.1° |
| C19 | C16 | C17 | H161 | 124.9° | 122.2° |
| C19 | C16 | N15 | C03 | 105.3° | 135.1° |
| C19 | C16 | C17 | C18 | 35.3° | 24.9° |
| C19 | C16 | C17 | C04 | 87.5° | 142.8° |
| C19 | C16 | C17 | H171 | 156.9° | 99.2° |
| C16 | C19 | C23 | H231 | 60.1° | 174.0° |
| O22 | C20 | C19 | H191 | 164.9° | 155.9° |
| O22 | C20 | O21 | H8 | 0.0° | 0.0° |
| O21 | C20 | C19 | H191 | 14.7° | 24.1° |
| N15 | C16 | C17 | H161 | 115.0° | 118.9° |
| N15 | C16 | C17 | C18 | 155.4° | 94.0° |
| N15 | C16 | C17 | C04 | 32.7° | 24.0° |
| C16 | N15 | C03 | C04 | 0.9° | 0.1° |
| C16 | N15 | C03 | C02 | 163.8° | 179.9° |
| N15 | C16 | C17 | H171 | 83.0° | 141.9° |
| N15 | C16 | C19 | H191 | 136.8° | 172.2° |
| C17 | C16 | N15 | C03 | 22.2° | 16.2° |
| C16 | C17 | C18 | C04 | 116.7° | 111.5° |
| C16 | C17 | C18 | H171 | 121.9° | 124.2° |
| C16 | C17 | C04 | H171 | 116.4° | 117.9° |
| C16 | C17 | C04 | C03 | 31.5° | 23.5° |
| C16 | C17 | C04 | S05 | 147.5° | 95.0° |
| C16 | C17 | C18 | H182 | 180.0° | 179.5° |
| C16 | C17 | C18 | H181 | 60.0° | 59.5° |
| C16 | C17 | C18 | H183 | 60.0° | 60.5° |
| C16 | C17 | C04 | H041 | 89.9° | 142.2° |
| C17 | C16 | C19 | H191 | 20.4° | 56.6° |
| N15 | C03 | C04 | C17 | 19.5° | 15.9° |
| N15 | C03 | C04 | C02 | 164.1° | 180.0° |
| N15 | C03 | C02 | O01 | 3.1° | 180.0° |
| N15 | C03 | C04 | S05 | 134.7° | 102.6° |
| N15 | C03 | C02 | O26 | 174.8° | 0.0° |
| N15 | C03 | C04 | H041 | 100.7° | 134.5° |
| C03 | N15 | C16 | H161 | 136.9° | 102.8° |
| C18 | C17 | C04 | H171 | 121.8° | 124.1° |
| C18 | C17 | C04 | C03 | 153.3° | 94.4° |
| C18 | C17 | C04 | S05 | 90.7° | 147.0° |
| C17 | C18 | H182 | H181 | 120.0° | 120.1° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C18 | C17 | C04 | H041 | 31.9° | 24.2° |
| C18 | C17 | C16 | H161 | 89.7° | 147.1° |
| C17 | C04 | C03 | S05 | 115.2° | 118.5° |
| C17 | C04 | C03 | H041 | 120.2° | 118.6° |
| C17 | C04 | C03 | C02 | 176.4° | 164.1° |
| C17 | C04 | S05 | H041 | 124.7° | 122.8° |
| C17 | C04 | S05 | C06 | 35.5° | 175.0° |
| C04 | C17 | C18 | H182 | 63.3° | 69.0° |
| C04 | C17 | C18 | H181 | 176.7° | 171.0° |
| C04 | C17 | C18 | H183 | 56.7° | 51.0° |
| C04 | C17 | C16 | H161 | 147.6° | 95.0° |
| C04 | C03 | C02 | O01 | 159.9° | 0.1° |
| C03 | C04 | S05 | H041 | 127.4° | 122.9° |
| C04 | C03 | C02 | O26 | 22.2° | 180.0° |
| C03 | C04 | S05 | C06 | 72.4° | 70.7° |
| C03 | C04 | C17 | H171 | 85.0° | 141.4° |
| C03 | C02 | O01 | O26 | 177.8° | 179.9° |
| C02 | C03 | C04 | S05 | 61.2° | 77.4° |
| C02 | C03 | C04 | H041 | 63.4° | 45.5° |
| C03 | C02 | O26 | H9 | 177.6° | 180.0° |
| O01 | C02 | O26 | H9 | 0.0° | 0.1° |
| C04 | S05 | C06 | C07 | 98.4° | 175.0° |
| C04 | S05 | C06 | C14 | 160.1° | 88.3° |
| S05 | C04 | C17 | H171 | 31.0° | 22.9° |
| C04 | S05 | C06 | H061 | 32.5° | 43.4° |
| C07 | C06 | S05 | C14 | 101.6° | 96.7° |
| C07 | C06 | S05 | H061 | 130.8° | 131.6° |
| C07 | C06 | C14 | H061 | 116.2° | 114.4° |
| C06 | C07 | N08 | H072 | 116.4° | 114.3° |
| C06 | C07 | N08 | H071 | 116.4° | 114.3° |
| C07 | C06 | C14 | N08 | 0.4° | 23.6° |
| C06 | C07 | N08 | C09 | 179.7° | 155.3° |
| C06 | C07 | H072 | H071 | 129.7° | 131.7° |
| C07 | C06 | C14 | H142 | 116.8° | 90.7° |
| C07 | C06 | C14 | H141 | 116.0° | 137.9° |
| S05 | C06 | C14 | H061 | 125.4° | 131.3° |
| S05 | C06 | C07 | N08 | 115.6° | 90.8° |
| S05 | C06 | C14 | N08 | 118.9° | 90.8° |
| C06 | S05 | C04 | H041 | 160.2° | 52.2° |
| S05 | C06 | C07 | H072 | 0.8° | 23.6° |
| S05 | C06 | C07 | H071 | 128.1° | 155.0° |
| S05 | C06 | C14 | H142 | 124.7° | 155.0° |
| S05 | C06 | C14 | H141 | 2.5° | 23.5° |
| C06 | C14 | N08 | H142 | 116.4° | 114.3° |
| C06 | C14 | N08 | H141 | 116.4° | 114.3° |
| C06 | C14 | N08 | C09 | 179.7° | 155.3° |
| C14 | C06 | C07 | H072 | 115.9° | 137.9° |
| C14 | C06 | C07 | H071 | 116.8° | 90.7° |
| C06 | C14 | H142 | H141 | 129.6° | 131.8° |
| C07 | N08 | C14 | C09 | 179.9° | 179.9° |
| C07 | N08 | C09 | S13 | 0.1° | 0.1° |
| C07 | N08 | C09 | N10 | 179.7° | 179.9° |
| N08 | C07 | C06 | H061 | 115.6° | 138.0° |
| N08 | C07 | H072 | H071 | 129.7° | 131.7° |
| C07 | N08 | C14 | H142 | 116.9° | 89.7° |
| C07 | N08 | C14 | H141 | 116.0° | 138.9° |
| C14 | N08 | C09 | S13 | 179.9° | 179.9° |
| C14 | N08 | C09 | N10 | 0.1° | 0.1° |
| N08 | C14 | C06 | H061 | 115.7° | 137.9° |
| C14 | N08 | C07 | H072 | 115.9° | 138.9° |
| C14 | N08 | C07 | H071 | 116.8° | 89.7° |
| N08 | C14 | H142 | H141 | 129.6° | 131.8° |
| N08 | C09 | S13 | N10 | 179.9° | 180.0° |
| N08 | C09 | S13 | C12 | 169.8° | 180.0° |
| N08 | C09 | N10 | C11 | 179.8° | 180.0° |
| C09 | N08 | C07 | H072 | 63.9° | 41.0° |
| C09 | N08 | C07 | H071 | 63.3° | 90.4° |
| C09 | N08 | C14 | H142 | 63.3° | 90.5° |
| C09 | N08 | C14 | H141 | 63.9° | 41.0° |
| S13 | C09 | N10 | C11 | 0.0° | 0.0° |
| C09 | S13 | C12 | C11 | 16.0° | 0.0° |
| C09 | S13 | C12 | H122 | 103.3° | 118.5° |
| C09 | S13 | C12 | H121 | 135.3° | 118.5° |
| C12 | S13 | C09 | N10 | 10.1° | 0.0° |
| S13 | C12 | C11 | N10 | 19.0° | 0.0° |
| S13 | C12 | C11 | H122 | 119.3° | 118.4° |
| S13 | C12 | C11 | H121 | 119.3° | 118.6° |
| S13 | C12 | C11 | H111 | 101.4° | 120.5° |
| S13 | C12 | C11 | H112 | 139.4° | 120.4° |
| S13 | C12 | H122 | H121 | 122.1° | 123.1° |
| C09 | N10 | C11 | C12 | 13.0° | 0.1° |
| C09 | N10 | C11 | H111 | 107.4° | 120.5° |
| C09 | N10 | C11 | H112 | 133.4° | 120.3° |
| N10 | C11 | C12 | H111 | 120.4° | 120.4° |
| N10 | C11 | C12 | H112 | 120.4° | 120.4° |
| N10 | C11 | H111 | H112 | 118.7° | 119.2° |
| N10 | C11 | C12 | H122 | 100.3° | 118.5° |
| N10 | C11 | C12 | H121 | 138.3° | 118.5° |
| C12 | C11 | H111 | H112 | 118.7° | 119.1° |
| C11 | C12 | H122 | H121 | 122.1° | 123.0° |
| H111 | C11 | C12 | H122 | 139.3° | 121.1° |
| H111 | C11 | C12 | H121 | 17.9° | 1.9° |
| H112 | C11 | C12 | H122 | 20.1° | 1.9° |
| H112 | C11 | C12 | H121 | 101.3° | 121.1° |
| H171 | C17 | C18 | H182 | 58.1° | 55.3° |
| H171 | C17 | C18 | H181 | 61.9° | 64.8° |
| H171 | C17 | C18 | H183 | 178.1° | 175.2° |
| H171 | C17 | C04 | H041 | 153.7° | 99.9° |
| H171 | C17 | C16 | H161 | 31.9° | 23.0° |
| H182 | C18 | H181 | H183 | 119.9° | 119.9° |
| H231 | C23 | C19 | H191 | 178.7° | 66.1° |
| H231 | C23 | C25 | H252 | 60.3° | 180.0° |
| H231 | C23 | C25 | H253 | 179.7° | 60.0° |
| H231 | C23 | C25 | H251 | 59.7° | 60.0° |
| H231 | C23 | O24 | H241 | 61.1° | 173.5° |
| H061 | C06 | C07 | H072 | 128.0° | 107.6° |
| H061 | C06 | C07 | H071 | 0.7° | 23.8° |
| H061 | C06 | C14 | H142 | 0.7° | 23.7° |
| H061 | C06 | C14 | H141 | 127.8° | 107.8° |
| H161 | C16 | C19 | H191 | 104.8° | 65.6° |
| H252 | C25 | H253 | H251 | 120.0° | 120.1° |
