UKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| N03 | C02 | sing | 1.33Å | 1.45Å | |
| C04 | N03 | doub | 1.33Å | 1.42Å | |
| N05 | C04 | sing | 1.37Å | 1.44Å | |
| C06 | C04 | sing | 1.42Å | 1.47Å | |
| C08 | C07 | trip | 1.17Å | 1.15Å | |
| C09 | C08 | sing | 1.47Å | 1.50Å | |
| N10 | C09 | sing | 1.46Å | 1.46Å | |
| S11 | N10 | sing | 1.66Å | 1.72Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | S11 | sing | 1.81Å | 1.81Å | |
| O15 | S11 | doub | 1.42Å | 1.46Å | |
| O16 | S11 | doub | 1.42Å | 1.46Å | |
| C07 | C06 | sing | 1.43Å | 1.50Å | |
| C17 | C06 | doub | 1.37Å | 1.47Å | |
| N18 | C17 | sing | 1.36Å | 1.45Å | |
| C19 | N18 | sing | 1.46Å | 1.46Å | |
| C20 | C19 | sing | 1.54Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.81Å | |
| C22 | C21 | sing | 1.55Å | 1.45Å | |
| S23 | C22 | sing | 1.84Å | 1.74Å | |
| C02 | N18 | sing | 1.35Å | 1.48Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C19 | S23 | sing | 1.83Å | 1.74Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | 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 | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 117.0° | 119.3° |
| O01 | C02 | N18 | 120.7° | 119.3° |
| C02 | N03 | C04 | 114.5° | 120.9° |
| N03 | C02 | N18 | 122.3° | 121.4° |
| N03 | C04 | N05 | 117.1° | 120.2° |
| N03 | C04 | C06 | 124.3° | 119.5° |
| N05 | C04 | C06 | 118.6° | 120.3° |
| C04 | N05 | H052 | 120.0° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.0° |
| C04 | C06 | C07 | 118.9° | 120.6° |
| C04 | C06 | C17 | 121.4° | 118.7° |
| C07 | C08 | C09 | 177.9° | 179.9° |
| C08 | C07 | C06 | 171.2° | 179.9° |
| C08 | C09 | N10 | 113.2° | 109.5° |
| C08 | C09 | H092 | 108.5° | 109.4° |
| C08 | C09 | H091 | 108.5° | 109.5° |
| C09 | N10 | S11 | 120.3° | 120.0° |
| N10 | C09 | H092 | 108.5° | 109.5° |
| N10 | C09 | H091 | 108.5° | 109.5° |
| C09 | N10 | H101 | 106.7° | 120.0° |
| N10 | S11 | C12 | 108.5° | 104.5° |
| N10 | S11 | O15 | 109.5° | 104.3° |
| N10 | S11 | O16 | 109.3° | 104.3° |
| S11 | N10 | H101 | 106.7° | 120.0° |
| C12 | C13 | C14 | 59.5° | 60.0° |
| C13 | C12 | S11 | 113.6° | 117.5° |
| C13 | C12 | C14 | 60.8° | 60.0° |
| C12 | C13 | H132 | 120.1° | 117.5° |
| C12 | C13 | H131 | 120.1° | 117.5° |
| C13 | C12 | H121 | 120.8° | 117.5° |
| C13 | C14 | C12 | 59.8° | 60.0° |
| C14 | C13 | H132 | 120.1° | 117.5° |
| C14 | C13 | H131 | 120.1° | 117.5° |
| C13 | C14 | H141 | 120.0° | 117.5° |
| C13 | C14 | H142 | 120.1° | 117.5° |
| C12 | S11 | O15 | 111.2° | 110.5° |
| C12 | S11 | O16 | 111.0° | 110.5° |
| S11 | C12 | C14 | 114.1° | 117.5° |
| S11 | C12 | H121 | 115.5° | 115.6° |
| O15 | S11 | O16 | 107.2° | 121.0° |
| C07 | C06 | C17 | 119.7° | 120.7° |
| C06 | C17 | N18 | 114.3° | 119.1° |
| C06 | C17 | H171 | 122.9° | 120.4° |
| C17 | N18 | C19 | 120.2° | 119.8° |
| C17 | N18 | C02 | 123.0° | 120.5° |
| N18 | C17 | H171 | 122.8° | 120.5° |
| N18 | C19 | C20 | 112.6° | 110.3° |
| C19 | N18 | C02 | 116.7° | 119.7° |
| N18 | C19 | S23 | 112.5° | 110.3° |
| N18 | C19 | H191 | 109.7° | 110.3° |
| C19 | C20 | C21 | 103.2° | 112.5° |
| C20 | C19 | S23 | 105.4° | 105.0° |
| C19 | C20 | H201 | 111.0° | 108.9° |
| C19 | C20 | H202 | 111.0° | 108.8° |
| C20 | C19 | H191 | 110.0° | 110.3° |
| C20 | C21 | C22 | 107.6° | 109.0° |
| C21 | C20 | H201 | 111.0° | 108.9° |
| C21 | C20 | H202 | 111.0° | 108.8° |
| C20 | C21 | H212 | 109.9° | 109.6° |
| C20 | C21 | H211 | 109.9° | 109.6° |
| C21 | C22 | S23 | 106.4° | 100.9° |
| C22 | C21 | H212 | 110.0° | 109.6° |
| C22 | C21 | H211 | 109.9° | 109.5° |
| C21 | C22 | H222 | 110.2° | 111.2° |
| C21 | C22 | H221 | 110.3° | 111.1° |
| C22 | S23 | C19 | 103.3° | 95.9° |
| S23 | C22 | H222 | 110.2° | 111.1° |
| S23 | C22 | H221 | 110.3° | 111.2° |
| C14 | C12 | H121 | 121.0° | 117.5° |
| C12 | C14 | H141 | 120.1° | 117.5° |
| C12 | C14 | H142 | 120.0° | 117.5° |
| S23 | C19 | H191 | 106.5° | 110.5° |
| H132 | C13 | H131 | 109.5° | 115.6° |
| H201 | C20 | H202 | 109.5° | 108.9° |
| H212 | C21 | H211 | 109.5° | 109.6° |
| H222 | C22 | H221 | 109.5° | 111.0° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 115.5° |
| H052 | N05 | H051 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | N18 | 179.8° | 180.0° |
| O01 | C02 | N03 | C04 | 179.1° | 179.7° |
| O01 | C02 | N18 | C17 | 179.4° | 180.0° |
| O01 | C02 | N18 | C19 | 1.2° | 0.0° |
| C02 | N03 | C04 | N05 | 179.8° | 180.0° |
| C02 | N03 | C04 | C06 | 1.7° | 0.6° |
| N03 | C02 | N18 | C17 | 0.8° | 0.0° |
| N03 | C02 | N18 | C19 | 178.6° | 180.0° |
| N03 | C04 | N05 | C06 | 178.6° | 179.4° |
| N03 | C04 | C06 | C07 | 178.6° | 179.4° |
| N03 | C04 | C06 | C17 | 1.9° | 0.6° |
| C04 | N03 | C02 | N18 | 1.1° | 0.3° |
| N03 | C04 | N05 | H052 | 0.0° | 0.1° |
| N03 | C04 | N05 | H051 | 180.0° | 180.0° |
| N05 | C04 | C06 | C07 | 0.1° | 0.0° |
| N05 | C04 | C06 | C17 | 179.6° | 180.0° |
| C04 | N05 | H052 | H051 | 180.0° | 179.9° |
| C04 | C06 | C07 | C08 | 14.2° | 33.3° |
| C04 | C06 | C07 | C17 | 179.5° | 180.0° |
| C04 | C06 | C17 | N18 | 1.3° | 0.3° |
| C04 | C06 | C17 | H171 | 178.7° | 180.0° |
| C06 | C04 | N05 | H052 | 178.6° | 179.5° |
| C06 | C04 | N05 | H051 | 1.4° | 0.6° |
| C07 | C08 | C09 | N10 | 162.5° | 49.9° |
| C08 | C07 | C06 | C17 | 166.3° | 146.7° |
| C07 | C08 | C09 | H092 | 76.9° | 169.9° |
| C07 | C08 | C09 | H091 | 42.0° | 70.2° |
| C08 | C09 | N10 | H092 | 120.5° | 119.9° |
| C08 | C09 | N10 | H091 | 120.5° | 120.0° |
| C08 | C09 | N10 | S11 | 71.7° | 165.0° |
| C09 | C08 | C07 | C06 | 29.5° | 156.8° |
| C08 | C09 | H092 | H091 | 118.3° | 120.0° |
| C08 | C09 | N10 | H101 | 49.8° | 15.0° |
| C09 | N10 | S11 | H101 | 121.5° | 180.0° |
| C09 | N10 | S11 | C12 | 75.9° | 65.0° |
| C09 | N10 | S11 | O15 | 45.7° | 51.1° |
| C09 | N10 | S11 | O16 | 162.9° | 178.9° |
| N10 | C09 | H092 | H091 | 118.3° | 120.0° |
| N10 | S11 | C12 | C13 | 160.3° | 175.0° |
| N10 | S11 | C12 | O15 | 120.6° | 111.6° |
| N10 | S11 | C12 | O16 | 120.1° | 111.7° |
| N10 | S11 | O15 | O16 | 118.5° | 116.8° |
| N10 | S11 | C12 | C14 | 93.2° | 106.3° |
| S11 | N10 | C09 | H092 | 167.8° | 45.0° |
| S11 | N10 | C09 | H091 | 48.9° | 75.0° |
| N10 | S11 | C12 | H121 | 53.7° | 39.3° |
| C12 | C13 | C14 | H132 | 109.3° | 107.5° |
| C12 | C13 | C14 | H131 | 109.3° | 107.5° |
| C13 | C12 | S11 | C14 | 67.1° | 68.6° |
| C13 | C12 | S11 | H121 | 145.9° | 145.7° |
| C13 | C12 | S11 | O15 | 39.8° | 63.4° |
| C13 | C12 | S11 | O16 | 79.5° | 73.3° |
| C13 | C12 | C14 | H121 | 110.5° | 107.5° |
| C12 | C13 | H132 | H131 | 145.0° | 145.7° |
| C12 | C13 | C14 | H141 | 109.4° | 107.5° |
| C12 | C13 | C14 | H142 | 109.4° | 107.5° |
| C14 | C13 | H132 | H131 | 145.0° | 145.7° |
| C13 | C14 | H141 | H142 | 144.9° | 145.7° |
| C12 | S11 | O15 | O16 | 121.5° | 131.5° |
| S11 | C12 | C14 | H121 | 144.9° | 145.0° |
| S11 | C12 | C13 | H132 | 145.2° | 145.0° |
| S11 | C12 | C13 | H131 | 3.9° | 0.0° |
| S11 | C12 | C14 | H141 | 146.0° | 145.0° |
| S11 | C12 | C14 | H142 | 4.8° | 0.0° |
| C12 | S11 | N10 | H101 | 45.6° | 115.0° |
| O15 | S11 | C12 | C14 | 27.4° | 5.3° |
| O15 | S11 | C12 | H121 | 174.3° | 150.9° |
| O15 | S11 | N10 | H101 | 167.2° | 128.9° |
| O16 | S11 | C12 | C14 | 146.7° | 142.0° |
| O16 | S11 | C12 | H121 | 66.4° | 72.4° |
| O16 | S11 | N10 | H101 | 75.6° | 1.1° |
| C07 | C06 | C17 | N18 | 179.2° | 179.7° |
| C07 | C06 | C17 | H171 | 0.8° | 0.0° |
| C06 | C17 | N18 | H171 | 180.0° | 179.8° |
| C06 | C17 | N18 | C19 | 178.6° | 180.0° |
| C06 | C17 | N18 | C02 | 0.8° | 0.0° |
| C17 | N18 | C19 | C02 | 179.4° | 180.0° |
| C17 | N18 | C19 | C20 | 101.3° | 74.4° |
| C17 | N18 | C19 | S23 | 17.6° | 41.1° |
| C17 | N18 | C19 | H191 | 135.9° | 163.5° |
| N18 | C19 | C20 | S23 | 123.0° | 118.8° |
| N18 | C19 | C20 | H191 | 122.6° | 122.1° |
| N18 | C19 | C20 | C21 | 86.8° | 121.7° |
| N18 | C19 | S23 | C22 | 95.5° | 99.1° |
| N18 | C19 | S23 | H191 | 120.1° | 122.2° |
| C19 | N18 | C17 | H171 | 1.4° | 0.2° |
| N18 | C19 | C20 | H201 | 154.2° | 0.9° |
| N18 | C19 | C20 | H202 | 32.2° | 117.7° |
| C19 | C20 | C21 | H201 | 119.0° | 120.8° |
| C19 | C20 | C21 | H202 | 119.0° | 120.7° |
| C19 | C20 | C21 | C22 | 36.4° | 30.1° |
| C20 | C19 | S23 | C22 | 27.5° | 19.7° |
| C20 | C19 | N18 | C02 | 79.3° | 105.6° |
| C20 | C19 | S23 | H191 | 116.8° | 118.9° |
| C19 | C20 | H201 | H202 | 122.9° | 118.6° |
| C19 | C20 | C21 | H212 | 156.1° | 89.8° |
| C19 | C20 | C21 | H211 | 83.3° | 149.9° |
| C20 | C21 | C22 | H212 | 119.7° | 119.9° |
| C20 | C21 | C22 | H211 | 119.7° | 119.8° |
| C20 | C21 | C22 | S23 | 17.1° | 41.4° |
| C21 | C20 | C19 | S23 | 36.1° | 2.9° |
| C21 | C20 | H201 | H202 | 122.9° | 118.5° |
| C20 | C21 | H212 | H211 | 120.9° | 120.3° |
| C20 | C21 | C22 | H222 | 102.4° | 159.4° |
| C20 | C21 | C22 | H221 | 136.6° | 76.5° |
| C21 | C20 | C19 | H191 | 150.5° | 116.2° |
| C21 | C22 | S23 | H222 | 119.5° | 118.0° |
| C21 | C22 | S23 | H221 | 119.5° | 117.9° |
| C21 | C22 | S23 | C19 | 3.3° | 35.3° |
| C22 | C21 | C20 | H201 | 82.6° | 90.7° |
| C22 | C21 | C20 | H202 | 155.4° | 150.8° |
| C22 | C21 | H212 | H211 | 120.9° | 120.2° |
| C21 | C22 | H222 | H221 | 121.4° | 124.2° |
| S23 | C22 | C21 | H212 | 136.8° | 78.5° |
| S23 | C22 | C21 | H211 | 102.6° | 161.3° |
| S23 | C22 | H222 | H221 | 121.4° | 124.2° |
| C22 | S23 | C19 | H191 | 144.3° | 138.6° |
| C02 | N18 | C19 | S23 | 161.8° | 138.9° |
| C02 | N18 | C17 | H171 | 179.2° | 179.7° |
| C02 | N18 | C19 | H191 | 43.5° | 16.6° |
| C12 | C14 | H141 | H142 | 144.9° | 145.7° |
| S23 | C19 | C20 | H201 | 82.9° | 117.9° |
| S23 | C19 | C20 | H202 | 155.1° | 123.5° |
| C19 | S23 | C22 | H222 | 122.8° | 153.3° |
| C19 | S23 | C22 | H221 | 116.3° | 82.6° |
| H132 | C13 | C12 | H121 | 1.3° | 0.0° |
| H132 | C13 | C14 | H141 | 0.1° | 0.0° |
| H132 | C13 | C14 | H142 | 141.3° | 145.0° |
| H131 | C13 | C12 | H121 | 140.0° | 145.1° |
| H131 | C13 | C14 | H141 | 141.3° | 145.0° |
| H131 | C13 | C14 | H142 | 0.1° | 0.0° |
| H201 | C20 | C21 | H212 | 37.1° | 149.4° |
| H201 | C20 | C21 | H211 | 157.7° | 29.1° |
| H201 | C20 | C19 | H191 | 31.6° | 123.0° |
| H202 | C20 | C21 | H212 | 84.9° | 30.8° |
| H202 | C20 | C21 | H211 | 35.7° | 89.4° |
| H202 | C20 | C19 | H191 | 90.5° | 4.4° |
| H212 | C21 | C22 | H222 | 17.3° | 39.5° |
| H212 | C21 | C22 | H221 | 103.7° | 163.6° |
| H211 | C21 | C22 | H222 | 137.9° | 80.8° |
| H211 | C21 | C22 | H221 | 16.9° | 43.3° |
| H092 | C09 | N10 | H101 | 70.7° | 135.0° |
| H091 | C09 | N10 | H101 | 170.4° | 105.0° |
| H121 | C12 | C14 | H141 | 1.1° | 0.0° |
| H121 | C12 | C14 | H142 | 140.1° | 145.0° |
