JOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O16 | sing | 1.43Å | 1.42Å | |
| O15 | C09 | doub | 1.21Å | 1.20Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C10 | S11 | sing | 1.81Å | 1.83Å | |
| O16 | C07 | sing | 1.43Å | 1.40Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| S11 | C12 | sing | 1.81Å | 1.83Å | |
| N08 | C07 | sing | 1.46Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.60Å | |
| C07 | C18 | sing | 1.51Å | 1.52Å | |
| C06 | N05 | sing | 1.46Å | 1.42Å | |
| C06 | S21 | sing | 1.82Å | 1.81Å | |
| C18 | O19 | doub | 1.21Å | 1.26Å | |
| C18 | O20 | sing | 1.34Å | 1.26Å | |
| N05 | C04 | doub | 1.25Å | 1.64Å | |
| C12 | C13 | sing | 1.47Å | 1.53Å | |
| S21 | C22 | sing | 1.82Å | 1.54Å | |
| C13 | N14 | trip | 1.14Å | 1.13Å | |
| O03 | C02 | doub | 1.21Å | 1.28Å | |
| C22 | C23 | sing | 1.53Å | 1.61Å | |
| C04 | C02 | sing | 1.48Å | 1.49Å | |
| C04 | C23 | sing | 1.49Å | 1.56Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C31 | N30 | sing | 1.46Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.47Å | |
| C24 | S25 | sing | 1.81Å | 1.82Å | |
| N30 | N29 | sing | 1.41Å | 1.36Å | Aromatic |
| N30 | C26 | sing | 1.35Å | 1.38Å | Aromatic |
| N29 | N28 | doub | 1.29Å | 1.32Å | Aromatic |
| S25 | C26 | sing | 1.76Å | 1.83Å | |
| C26 | N27 | doub | 1.32Å | 1.37Å | Aromatic |
| N28 | N27 | sing | 1.28Å | 1.35Å | Aromatic |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| O20 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O16 | C07 | 116.4° | 114.0° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.5° | 109.5° |
| O15 | C09 | C10 | 121.6° | 120.0° |
| O15 | C09 | N08 | 120.8° | 120.0° |
| C09 | C10 | S11 | 110.4° | 109.5° |
| C10 | C09 | N08 | 117.6° | 120.0° |
| C09 | C10 | H101 | 109.2° | 109.5° |
| C09 | C10 | H102 | 109.2° | 109.5° |
| C10 | S11 | C12 | 114.8° | 103.0° |
| S11 | C10 | H101 | 109.2° | 109.5° |
| S11 | C10 | H102 | 109.2° | 109.5° |
| O16 | C07 | N08 | 112.6° | 109.5° |
| O16 | C07 | C06 | 104.8° | 109.5° |
| O16 | C07 | C18 | 112.2° | 109.5° |
| C09 | N08 | C07 | 122.5° | 120.0° |
| C09 | N08 | H081 | 118.7° | 120.0° |
| S11 | C12 | C13 | 112.1° | 109.5° |
| S11 | C12 | H121 | 108.8° | 109.4° |
| S11 | C12 | H122 | 108.8° | 109.4° |
| N08 | C07 | C06 | 109.8° | 109.5° |
| N08 | C07 | C18 | 106.6° | 109.5° |
| C07 | N08 | H081 | 118.7° | 120.0° |
| C06 | C07 | C18 | 110.9° | 109.5° |
| C07 | C06 | N05 | 106.1° | 109.5° |
| C07 | C06 | S21 | 117.9° | 109.5° |
| C07 | C06 | H061 | 106.8° | 109.5° |
| C07 | C18 | O19 | 123.2° | 120.0° |
| C07 | C18 | O20 | 117.8° | 120.0° |
| N05 | C06 | S21 | 112.1° | 109.3° |
| C06 | N05 | C04 | 122.3° | 128.2° |
| N05 | C06 | H061 | 109.0° | 109.5° |
| C06 | S21 | C22 | 107.2° | 101.0° |
| S21 | C06 | H061 | 104.8° | 109.5° |
| O19 | C18 | O20 | 119.0° | 120.0° |
| C18 | O20 | H5 | 109.5° | 117.0° |
| N05 | C04 | C02 | 113.8° | 114.8° |
| N05 | C04 | C23 | 116.6° | 130.5° |
| C12 | C13 | N14 | 178.0° | 180.0° |
| C13 | C12 | H121 | 108.8° | 109.5° |
| C13 | C12 | H122 | 108.8° | 109.5° |
| S21 | C22 | C23 | 113.5° | 107.8° |
| S21 | C22 | H222 | 108.4° | 109.8° |
| S21 | C22 | H221 | 108.5° | 109.8° |
| O03 | C02 | C04 | 117.8° | 120.0° |
| O03 | C02 | O01 | 123.9° | 120.0° |
| C22 | C23 | C04 | 111.3° | 111.8° |
| C22 | C23 | C24 | 110.0° | 109.0° |
| C23 | C22 | H222 | 108.4° | 109.8° |
| C23 | C22 | H221 | 108.4° | 109.8° |
| C22 | C23 | H231 | 109.0° | 109.0° |
| C02 | C04 | C23 | 120.7° | 114.7° |
| C04 | C02 | O01 | 118.3° | 120.0° |
| C04 | C23 | C24 | 106.0° | 109.1° |
| C04 | C23 | H231 | 109.7° | 109.0° |
| C02 | O01 | H4 | 109.5° | 117.0° |
| C31 | N30 | N29 | 125.4° | 127.4° |
| C31 | N30 | C26 | 126.7° | 127.4° |
| N30 | C31 | H311 | 109.5° | 109.4° |
| N30 | C31 | H313 | 109.4° | 109.4° |
| N30 | C31 | H312 | 109.5° | 109.5° |
| C23 | C24 | S25 | 113.1° | 109.5° |
| C24 | C23 | H231 | 110.9° | 108.9° |
| C23 | C24 | H241 | 108.5° | 109.5° |
| C23 | C24 | H242 | 108.5° | 109.5° |
| C24 | S25 | C26 | 102.9° | 100.0° |
| S25 | C24 | H241 | 108.6° | 109.4° |
| S25 | C24 | H242 | 108.6° | 109.5° |
| N29 | N30 | C26 | 107.8° | 105.2° |
| N30 | N29 | N28 | 108.7° | 106.8° |
| N30 | C26 | S25 | 127.8° | 126.4° |
| N30 | C26 | N27 | 106.3° | 107.2° |
| N29 | N28 | N27 | 109.4° | 110.4° |
| S25 | C26 | N27 | 125.8° | 126.4° |
| C26 | N27 | N28 | 107.7° | 110.5° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.8° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H313 | C31 | H312 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O16 | C07 | N08 | 66.5° | 53.9° |
| C17 | O16 | C07 | C06 | 174.2° | 173.9° |
| C17 | O16 | C07 | C18 | 53.8° | 66.1° |
| O16 | C17 | H172 | H171 | 120.0° | 120.0° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| O16 | C17 | H171 | H173 | 120.0° | 120.0° |
| O15 | C09 | C10 | N08 | 178.6° | 180.0° |
| O15 | C09 | C10 | S11 | 179.7° | 0.0° |
| O15 | C09 | N08 | C07 | 0.3° | 0.0° |
| O15 | C09 | C10 | H101 | 60.1° | 120.0° |
| O15 | C09 | C10 | H102 | 59.6° | 120.0° |
| O15 | C09 | N08 | H081 | 179.7° | 180.0° |
| C09 | C10 | S11 | H101 | 120.1° | 120.0° |
| C09 | C10 | S11 | H102 | 120.2° | 120.0° |
| C09 | C10 | S11 | C12 | 64.9° | 180.0° |
| C10 | C09 | N08 | C07 | 178.3° | 180.0° |
| C09 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | C09 | N08 | H081 | 1.7° | 0.0° |
| S11 | C10 | C09 | N08 | 1.7° | 180.0° |
| C10 | S11 | C12 | C13 | 51.5° | 180.0° |
| S11 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | S11 | C12 | H121 | 171.9° | 60.0° |
| C10 | S11 | C12 | H122 | 68.9° | 60.0° |
| O16 | C07 | N08 | C09 | 62.1° | 180.0° |
| O16 | C07 | N08 | C06 | 116.3° | 120.0° |
| O16 | C07 | N08 | C18 | 123.5° | 120.0° |
| O16 | C07 | C06 | C18 | 121.3° | 120.0° |
| O16 | C07 | C06 | N05 | 82.6° | 64.0° |
| O16 | C07 | C06 | S21 | 150.9° | 55.8° |
| O16 | C07 | C18 | O19 | 24.5° | 5.0° |
| O16 | C07 | C18 | O20 | 155.0° | 175.0° |
| O16 | C07 | C06 | H061 | 33.5° | 175.9° |
| C07 | O16 | C17 | H172 | 180.0° | 175.0° |
| C07 | O16 | C17 | H171 | 60.0° | 65.0° |
| C07 | O16 | C17 | H173 | 60.0° | 55.1° |
| O16 | C07 | N08 | H081 | 117.9° | 0.0° |
| C09 | N08 | C07 | H081 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 54.2° | 60.0° |
| C09 | N08 | C07 | C18 | 174.4° | 60.0° |
| N08 | C09 | C10 | H101 | 118.5° | 60.0° |
| N08 | C09 | C10 | H102 | 121.8° | 60.0° |
| S11 | C12 | C13 | H121 | 120.4° | 120.0° |
| S11 | C12 | C13 | H122 | 120.4° | 120.0° |
| S11 | C12 | C13 | N14 | 153.2° | 72.6° |
| C12 | S11 | C10 | H101 | 55.2° | 60.0° |
| C12 | S11 | C10 | H102 | 174.9° | 60.0° |
| S11 | C12 | H121 | H122 | 118.8° | 120.0° |
| N08 | C07 | C06 | C18 | 117.5° | 120.0° |
| N08 | C07 | C06 | N05 | 156.2° | 56.0° |
| N08 | C07 | C06 | S21 | 29.8° | 175.9° |
| N08 | C07 | C18 | O19 | 148.3° | 125.0° |
| N08 | C07 | C18 | O20 | 31.2° | 55.0° |
| N08 | C07 | C06 | H061 | 87.7° | 64.1° |
| C07 | C06 | N05 | S21 | 129.9° | 119.9° |
| C07 | C06 | N05 | H061 | 114.6° | 120.1° |
| C07 | C06 | S21 | H061 | 118.5° | 120.1° |
| C06 | C07 | C18 | O19 | 92.3° | 115.0° |
| C06 | C07 | C18 | O20 | 88.2° | 65.0° |
| C07 | C06 | N05 | C04 | 96.1° | 138.5° |
| C07 | C06 | S21 | C22 | 75.1° | 164.2° |
| C06 | C07 | N08 | H081 | 125.8° | 120.0° |
| C18 | C07 | C06 | N05 | 38.7° | 176.0° |
| C18 | C07 | C06 | S21 | 87.8° | 64.2° |
| C07 | C18 | O19 | O20 | 179.5° | 180.0° |
| C18 | C07 | C06 | H061 | 154.8° | 55.9° |
| C18 | C07 | N08 | H081 | 5.6° | 120.0° |
| C07 | C18 | O20 | H5 | 179.5° | 179.9° |
| N05 | C06 | S21 | H061 | 118.0° | 120.0° |
| N05 | C06 | S21 | C22 | 48.5° | 44.2° |
| C06 | N05 | C04 | C02 | 178.0° | 178.5° |
| C06 | N05 | C04 | C23 | 30.2° | 1.1° |
| S21 | C06 | N05 | C04 | 33.8° | 18.5° |
| C06 | S21 | C22 | C23 | 60.3° | 60.4° |
| C06 | S21 | C22 | H222 | 179.1° | 180.0° |
| C06 | S21 | C22 | H221 | 60.3° | 59.2° |
| O19 | C18 | O20 | H5 | 0.0° | 0.0° |
| N05 | C04 | C02 | O03 | 14.3° | 95.6° |
| N05 | C04 | C23 | C22 | 36.8° | 18.3° |
| N05 | C04 | C02 | C23 | 146.3° | 179.6° |
| N05 | C04 | C02 | O01 | 164.7° | 84.6° |
| N05 | C04 | C23 | C24 | 82.7° | 138.9° |
| C04 | N05 | C06 | H061 | 149.3° | 101.5° |
| N05 | C04 | C23 | H231 | 157.5° | 102.3° |
| C13 | C12 | H121 | H122 | 118.8° | 120.0° |
| S21 | C22 | C23 | H222 | 120.6° | 119.6° |
| S21 | C22 | C23 | H221 | 120.6° | 119.6° |
| S21 | C22 | C23 | C04 | 57.3° | 48.6° |
| S21 | C22 | C23 | C24 | 59.9° | 169.2° |
| C22 | S21 | C06 | H061 | 166.4° | 75.8° |
| S21 | C22 | H222 | H221 | 118.2° | 120.8° |
| S21 | C22 | C23 | H231 | 178.4° | 72.0° |
| N14 | C13 | C12 | H121 | 32.8° | 47.4° |
| N14 | C13 | C12 | H122 | 86.4° | 167.5° |
| O03 | C02 | C04 | O01 | 179.0° | 179.8° |
| O03 | C02 | C04 | C23 | 160.6° | 84.7° |
| O03 | C02 | O01 | H4 | 0.0° | 0.3° |
| C22 | C23 | C04 | C02 | 177.7° | 161.3° |
| C22 | C23 | C04 | C24 | 119.5° | 120.6° |
| C22 | C23 | C04 | H231 | 120.7° | 120.6° |
| C22 | C23 | C24 | H231 | 120.6° | 118.9° |
| C22 | C23 | C24 | S25 | 78.1° | 168.4° |
| C23 | C22 | H222 | H221 | 118.1° | 120.8° |
| C22 | C23 | C24 | H241 | 161.3° | 71.7° |
| C22 | C23 | C24 | H242 | 42.4° | 48.3° |
| C02 | C04 | C23 | C24 | 62.7° | 40.7° |
| C02 | C04 | C23 | H231 | 57.1° | 78.1° |
| C04 | C02 | O01 | H4 | 178.9° | 179.9° |
| C23 | C04 | C02 | O01 | 18.4° | 95.0° |
| C04 | C23 | C24 | H231 | 119.0° | 118.9° |
| C04 | C23 | C24 | S25 | 161.4° | 69.3° |
| C04 | C23 | C22 | H222 | 177.9° | 168.2° |
| C04 | C23 | C22 | H221 | 63.3° | 71.0° |
| C04 | C23 | C24 | H241 | 40.9° | 50.6° |
| C04 | C23 | C24 | H242 | 78.0° | 170.6° |
| C31 | N30 | N29 | C26 | 179.1° | 179.9° |
| C31 | N30 | N29 | N28 | 179.5° | 180.0° |
| C31 | N30 | C26 | S25 | 1.5° | 0.3° |
| C31 | N30 | C26 | N27 | 179.9° | 180.0° |
| N30 | C31 | H311 | H313 | 120.0° | 119.9° |
| N30 | C31 | H311 | H312 | 120.0° | 120.0° |
| N30 | C31 | H313 | H312 | 120.0° | 120.0° |
| C23 | C24 | S25 | H241 | 120.5° | 120.0° |
| C23 | C24 | S25 | H242 | 120.5° | 120.1° |
| C23 | C24 | S25 | C26 | 171.9° | 180.0° |
| C24 | C23 | C22 | H222 | 60.7° | 71.2° |
| C24 | C23 | C22 | H221 | 179.5° | 49.7° |
| C23 | C24 | H241 | H242 | 118.3° | 120.1° |
| C24 | S25 | C26 | N30 | 81.6° | 179.7° |
| C24 | S25 | C26 | N27 | 96.7° | 0.0° |
| S25 | C24 | C23 | H231 | 42.5° | 49.5° |
| S25 | C24 | H241 | H242 | 118.4° | 120.0° |
| N29 | N30 | C26 | S25 | 179.4° | 179.8° |
| N29 | N30 | C26 | N27 | 0.8° | 0.0° |
| N30 | N29 | N28 | N27 | 0.1° | 0.0° |
| N29 | N30 | C31 | H311 | 0.0° | 90.1° |
| N29 | N30 | C31 | H313 | 120.0° | 149.9° |
| N29 | N30 | C31 | H312 | 120.0° | 30.0° |
| C26 | N30 | N29 | N28 | 0.4° | 0.0° |
| N30 | C26 | S25 | N27 | 178.3° | 179.7° |
| N30 | C26 | N27 | N28 | 0.9° | 0.0° |
| C26 | N30 | C31 | H311 | 178.9° | 90.0° |
| C26 | N30 | C31 | H313 | 61.1° | 30.0° |
| C26 | N30 | C31 | H312 | 58.9° | 149.9° |
| N29 | N28 | N27 | C26 | 0.6° | 0.0° |
| S25 | C26 | N27 | N28 | 179.5° | 179.7° |
| C26 | S25 | C24 | H241 | 51.3° | 60.0° |
| C26 | S25 | C24 | H242 | 67.6° | 59.9° |
| H172 | C17 | H171 | H173 | 120.0° | 120.0° |
| H222 | C22 | C23 | H231 | 61.0° | 47.6° |
| H221 | C22 | C23 | H231 | 57.8° | 168.5° |
| H231 | C23 | C24 | H241 | 78.1° | 169.5° |
| H231 | C23 | C24 | H242 | 163.0° | 70.5° |
| H311 | C31 | H313 | H312 | 120.0° | 120.1° |
