JNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C10 | C09 | sing | 1.51Å | 1.59Å | |
| C11 | C12 | doub | 1.33Å | 1.39Å | Aromatic |
| C11 | S15 | sing | 1.76Å | 1.80Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.48Å | Aromatic |
| C13 | C14 | doub | 1.33Å | 1.39Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.77Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.25Å | |
| C02 | O03 | sing | 1.35Å | 1.24Å | |
| C04 | C24 | sing | 1.49Å | 1.64Å | |
| C04 | N05 | doub | 1.24Å | 1.29Å | |
| C06 | C07 | sing | 1.53Å | 1.63Å | |
| C06 | N05 | sing | 1.46Å | 1.49Å | |
| C06 | S22 | sing | 1.82Å | 1.84Å | |
| C07 | C19 | sing | 1.51Å | 1.65Å | |
| C07 | N08 | sing | 1.46Å | 1.48Å | |
| C07 | O17 | sing | 1.43Å | 1.43Å | |
| C09 | N08 | sing | 1.35Å | 1.41Å | |
| C09 | O16 | doub | 1.21Å | 1.22Å | |
| C18 | O17 | sing | 1.43Å | 1.44Å | |
| C19 | O20 | doub | 1.21Å | 1.27Å | |
| C19 | O21 | sing | 1.34Å | 1.23Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | S22 | sing | 1.82Å | 1.73Å | |
| C24 | C25 | sing | 1.53Å | 1.59Å | |
| C25 | O26 | sing | 1.45Å | 1.52Å | |
| C27 | N28 | sing | 1.35Å | 1.44Å | |
| C27 | O26 | sing | 1.35Å | 1.40Å | |
| C27 | O29 | doub | 1.22Å | 1.24Å | |
| C04 | C02 | sing | 1.48Å | 1.70Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| O03 | H4 | sing | 0.97Å | 0.95Å | |
| O21 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 111.0° | 109.4° |
| C10 | C11 | C12 | 132.2° | 125.2° |
| C10 | C11 | S15 | 120.7° | 125.2° |
| C11 | C10 | H101 | 109.1° | 109.5° |
| C11 | C10 | H102 | 109.1° | 109.5° |
| C10 | C09 | N08 | 119.4° | 120.0° |
| C10 | C09 | O16 | 116.8° | 120.0° |
| C09 | C10 | H101 | 109.1° | 109.5° |
| C09 | C10 | H102 | 109.1° | 109.4° |
| C12 | C11 | S15 | 107.0° | 109.6° |
| C11 | C12 | C13 | 115.1° | 114.9° |
| C11 | C12 | H121 | 122.4° | 122.6° |
| C11 | S15 | C14 | 95.3° | 91.0° |
| C12 | C13 | C14 | 114.0° | 114.9° |
| C13 | C12 | H121 | 122.5° | 122.5° |
| C12 | C13 | H131 | 123.0° | 122.5° |
| C13 | C14 | S15 | 108.5° | 109.6° |
| C14 | C13 | H131 | 123.0° | 122.6° |
| C13 | C14 | H141 | 125.8° | 125.2° |
| S15 | C14 | H141 | 125.7° | 125.2° |
| O01 | C02 | O03 | 128.6° | 120.0° |
| O01 | C02 | C04 | 115.3° | 120.0° |
| O03 | C02 | C04 | 116.2° | 120.0° |
| C02 | O03 | H4 | 109.5° | 117.0° |
| C24 | C04 | N05 | 126.4° | 130.5° |
| C04 | C24 | C23 | 110.7° | 111.7° |
| C04 | C24 | C25 | 106.9° | 109.0° |
| C24 | C04 | C02 | 112.4° | 114.7° |
| C04 | C24 | H241 | 108.7° | 109.0° |
| C04 | N05 | C06 | 123.7° | 128.2° |
| N05 | C04 | C02 | 118.9° | 114.8° |
| C07 | C06 | N05 | 107.0° | 109.5° |
| C07 | C06 | S22 | 116.6° | 109.5° |
| C06 | C07 | C19 | 113.4° | 109.4° |
| C06 | C07 | N08 | 109.6° | 109.5° |
| C06 | C07 | O17 | 106.4° | 109.5° |
| C07 | C06 | H061 | 107.1° | 109.5° |
| N05 | C06 | S22 | 111.9° | 109.3° |
| N05 | C06 | H061 | 108.8° | 109.5° |
| C06 | S22 | C23 | 104.2° | 101.1° |
| S22 | C06 | H061 | 105.1° | 109.5° |
| C19 | C07 | N08 | 106.3° | 109.5° |
| C19 | C07 | O17 | 110.2° | 109.5° |
| C07 | C19 | O20 | 118.5° | 120.0° |
| C07 | C19 | O21 | 114.5° | 120.0° |
| N08 | C07 | O17 | 111.0° | 109.5° |
| C07 | N08 | C09 | 122.5° | 120.0° |
| C07 | N08 | H081 | 118.8° | 120.0° |
| C07 | O17 | C18 | 116.3° | 114.0° |
| N08 | C09 | O16 | 123.8° | 120.0° |
| C09 | N08 | H081 | 118.8° | 120.0° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.4° | 109.5° |
| O17 | C18 | H183 | 109.5° | 109.5° |
| O20 | C19 | O21 | 127.1° | 120.0° |
| C19 | O21 | H5 | 109.5° | 117.0° |
| C24 | C23 | S22 | 110.5° | 107.8° |
| C23 | C24 | C25 | 111.4° | 109.0° |
| C24 | C23 | H231 | 109.2° | 109.8° |
| C24 | C23 | H232 | 109.2° | 109.8° |
| C23 | C24 | H241 | 109.7° | 109.0° |
| S22 | C23 | H231 | 109.2° | 109.8° |
| S22 | C23 | H232 | 109.2° | 109.8° |
| C24 | C25 | O26 | 114.3° | 109.5° |
| C25 | C24 | H241 | 109.4° | 109.0° |
| C24 | C25 | H251 | 108.3° | 109.5° |
| C24 | C25 | H252 | 108.2° | 109.4° |
| C25 | O26 | C27 | 116.8° | 117.0° |
| O26 | C25 | H251 | 108.3° | 109.5° |
| O26 | C25 | H252 | 108.2° | 109.5° |
| N28 | C27 | O26 | 120.9° | 120.0° |
| N28 | C27 | O29 | 120.7° | 120.0° |
| C27 | N28 | H282 | 120.0° | 120.0° |
| C27 | N28 | H281 | 120.0° | 120.0° |
| O26 | C27 | O29 | 118.4° | 119.9° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.8° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H282 | N28 | H281 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H101 | 120.3° | 120.0° |
| C11 | C10 | C09 | H102 | 120.2° | 120.0° |
| C10 | C11 | C12 | S15 | 176.8° | 179.7° |
| C10 | C11 | C12 | C13 | 178.3° | 180.0° |
| C10 | C11 | S15 | C14 | 178.5° | 180.0° |
| C11 | C10 | C09 | N08 | 10.0° | 180.0° |
| C11 | C10 | C09 | O16 | 169.7° | 0.0° |
| C11 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C11 | C12 | H121 | 1.7° | 0.1° |
| C09 | C10 | C11 | C12 | 98.6° | 90.0° |
| C09 | C10 | C11 | S15 | 77.9° | 90.3° |
| C10 | C09 | N08 | C07 | 179.5° | 180.0° |
| C10 | C09 | N08 | O16 | 179.7° | 180.0° |
| C09 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C09 | N08 | H081 | 0.5° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C12 | C11 | S15 | C14 | 1.2° | 0.3° |
| C12 | C11 | C10 | H101 | 21.7° | 150.0° |
| C12 | C11 | C10 | H102 | 141.2° | 29.9° |
| C11 | C12 | C13 | H131 | 178.9° | 180.0° |
| S15 | C11 | C12 | C13 | 1.4° | 0.3° |
| C11 | S15 | C14 | C13 | 0.7° | 0.3° |
| S15 | C11 | C10 | H101 | 161.8° | 29.7° |
| S15 | C11 | C10 | H102 | 42.3° | 149.7° |
| S15 | C11 | C12 | H121 | 178.6° | 179.8° |
| C11 | S15 | C14 | H141 | 179.3° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | S15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C13 | C14 | S15 | H141 | 180.0° | 179.8° |
| C14 | C13 | C12 | H121 | 179.0° | 180.0° |
| S15 | C14 | C13 | H131 | 179.9° | 179.7° |
| O01 | C02 | O03 | C04 | 179.8° | 179.9° |
| O01 | C02 | C04 | C24 | 12.0° | 84.4° |
| O01 | C02 | C04 | N05 | 175.9° | 95.9° |
| O01 | C02 | O03 | H4 | 0.0° | 0.1° |
| O03 | C02 | C04 | C24 | 168.2° | 95.7° |
| O03 | C02 | C04 | N05 | 4.3° | 84.1° |
| C24 | C04 | N05 | C02 | 161.5° | 179.7° |
| C24 | C04 | N05 | C06 | 26.2° | 1.5° |
| C04 | C24 | C23 | C25 | 118.7° | 120.6° |
| C04 | C24 | C23 | H241 | 120.0° | 120.5° |
| C04 | C24 | C23 | S22 | 50.2° | 48.6° |
| C04 | C24 | C25 | H241 | 117.6° | 118.8° |
| C04 | C24 | C25 | O26 | 175.2° | 66.7° |
| C04 | C24 | C23 | H231 | 69.9° | 168.2° |
| C04 | C24 | C23 | H232 | 170.4° | 70.9° |
| C04 | C24 | C25 | H251 | 54.4° | 53.4° |
| C04 | C24 | C25 | H252 | 64.2° | 173.3° |
| C04 | N05 | C06 | C07 | 96.2° | 138.6° |
| C04 | N05 | C06 | S22 | 32.7° | 18.6° |
| N05 | C04 | C24 | C23 | 34.4° | 18.6° |
| N05 | C04 | C24 | C25 | 87.1° | 139.2° |
| C04 | N05 | C06 | H061 | 148.4° | 101.3° |
| N05 | C04 | C24 | H241 | 154.9° | 101.9° |
| C07 | C06 | N05 | S22 | 128.9° | 120.0° |
| C07 | C06 | N05 | H061 | 115.4° | 120.1° |
| C07 | C06 | S22 | H061 | 118.4° | 120.2° |
| C06 | C07 | C19 | N08 | 120.5° | 120.0° |
| C06 | C07 | C19 | O17 | 119.2° | 120.0° |
| C06 | C07 | N08 | O17 | 117.3° | 120.0° |
| C06 | C07 | N08 | C09 | 52.7° | 60.0° |
| C06 | C07 | O17 | C18 | 173.0° | 176.9° |
| C06 | C07 | C19 | O20 | 87.8° | 115.0° |
| C06 | C07 | C19 | O21 | 93.0° | 65.0° |
| C07 | C06 | S22 | C23 | 77.6° | 164.0° |
| C06 | C07 | N08 | H081 | 127.3° | 120.0° |
| N05 | C06 | S22 | H061 | 117.9° | 119.9° |
| N05 | C06 | C07 | C19 | 36.6° | 176.3° |
| N05 | C06 | C07 | N08 | 155.2° | 56.2° |
| N05 | C06 | C07 | O17 | 84.7° | 63.7° |
| N05 | C06 | S22 | C23 | 46.0° | 44.1° |
| C06 | N05 | C04 | C02 | 172.2° | 178.2° |
| S22 | C06 | C07 | C19 | 89.6° | 63.9° |
| S22 | C06 | C07 | N08 | 29.1° | 176.0° |
| S22 | C06 | C07 | O17 | 149.1° | 56.0° |
| C06 | S22 | C23 | C24 | 56.6° | 60.3° |
| C06 | S22 | C23 | H231 | 63.5° | 179.9° |
| C06 | S22 | C23 | H232 | 176.8° | 59.3° |
| C19 | C07 | N08 | O17 | 119.8° | 120.0° |
| C19 | C07 | N08 | C09 | 175.6° | 60.0° |
| C19 | C07 | O17 | C18 | 63.6° | 63.1° |
| C07 | C19 | O20 | O21 | 179.1° | 180.0° |
| C19 | C07 | C06 | H061 | 153.1° | 56.2° |
| C19 | C07 | N08 | H081 | 4.4° | 120.0° |
| C07 | C19 | O21 | H5 | 179.1° | 180.0° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | O16 | 0.2° | 0.1° |
| N08 | C07 | O17 | C18 | 53.9° | 56.9° |
| N08 | C07 | C19 | O20 | 151.7° | 125.0° |
| N08 | C07 | C19 | O21 | 27.5° | 55.0° |
| N08 | C07 | C06 | H061 | 88.3° | 63.8° |
| O17 | C07 | N08 | C09 | 64.6° | 180.0° |
| O17 | C07 | C19 | O20 | 31.4° | 5.0° |
| O17 | C07 | C19 | O21 | 147.8° | 175.0° |
| O17 | C07 | C06 | H061 | 31.8° | 176.2° |
| C07 | O17 | C18 | H181 | 180.0° | 174.9° |
| C07 | O17 | C18 | H182 | 60.0° | 65.1° |
| C07 | O17 | C18 | H183 | 60.0° | 54.8° |
| O17 | C07 | N08 | H081 | 115.4° | 0.0° |
| N08 | C09 | C10 | H101 | 110.2° | 60.0° |
| N08 | C09 | C10 | H102 | 130.2° | 60.0° |
| O16 | C09 | C10 | H101 | 70.0° | 120.0° |
| O16 | C09 | C10 | H102 | 49.5° | 120.0° |
| O16 | C09 | N08 | H081 | 179.8° | 180.0° |
| O17 | C18 | H181 | H182 | 120.0° | 120.0° |
| O17 | C18 | H181 | H183 | 120.0° | 120.1° |
| O17 | C18 | H182 | H183 | 120.0° | 120.0° |
| O20 | C19 | O21 | H5 | 0.0° | 0.0° |
| C24 | C23 | S22 | H231 | 120.1° | 119.6° |
| C24 | C23 | S22 | H232 | 120.2° | 119.6° |
| C23 | C24 | C25 | H241 | 121.4° | 118.9° |
| C23 | C24 | C25 | O26 | 63.9° | 171.1° |
| C23 | C24 | C04 | C02 | 163.1° | 161.1° |
| C24 | C23 | H231 | H232 | 119.5° | 120.9° |
| C23 | C24 | C25 | H251 | 175.4° | 68.9° |
| C23 | C24 | C25 | H252 | 56.8° | 51.1° |
| S22 | C23 | C24 | C25 | 68.5° | 169.2° |
| C23 | S22 | C06 | H061 | 163.9° | 75.8° |
| S22 | C23 | H231 | H232 | 119.6° | 120.8° |
| S22 | C23 | C24 | H241 | 170.2° | 71.9° |
| C24 | C25 | O26 | H251 | 120.8° | 120.0° |
| C24 | C25 | O26 | H252 | 120.7° | 120.0° |
| C24 | C25 | O26 | C27 | 121.8° | 179.9° |
| C25 | C24 | C04 | C02 | 75.5° | 40.5° |
| C25 | C24 | C23 | H231 | 171.4° | 71.2° |
| C25 | C24 | C23 | H232 | 51.7° | 49.6° |
| C24 | C25 | H251 | H252 | 117.8° | 120.0° |
| C25 | O26 | C27 | N28 | 128.5° | 180.0° |
| C25 | O26 | C27 | O29 | 50.6° | 0.0° |
| O26 | C25 | C24 | H241 | 57.6° | 52.2° |
| O26 | C25 | H251 | H252 | 117.8° | 120.0° |
| N28 | C27 | O26 | O29 | 179.1° | 180.0° |
| C27 | N28 | H282 | H281 | 180.0° | 179.9° |
| C27 | O26 | C25 | H251 | 117.5° | 60.0° |
| C27 | O26 | C25 | H252 | 1.1° | 60.0° |
| O26 | C27 | N28 | H282 | 179.1° | 0.0° |
| O26 | C27 | N28 | H281 | 0.9° | 179.9° |
| O29 | C27 | N28 | H282 | 0.0° | 180.0° |
| O29 | C27 | N28 | H281 | 180.0° | 0.0° |
| C02 | C04 | C24 | H241 | 42.6° | 78.4° |
| C04 | C02 | O03 | H4 | 179.8° | 180.0° |
| H121 | C12 | C13 | H131 | 1.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.0° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 50.1° | 47.7° |
| H232 | C23 | C24 | H241 | 69.6° | 168.5° |
| H241 | C24 | C25 | H251 | 63.1° | 172.2° |
| H241 | C24 | C25 | H252 | 178.3° | 67.8° |
