WXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.55Å | 1.54Å | |
| C20 | C19 | sing | 1.50Å | 1.52Å | |
| C21 | C22 | sing | 1.55Å | 1.52Å | |
| O15 | S13 | doub | 1.42Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.46Å | 1.53Å | |
| C22 | N16 | sing | 1.43Å | 1.45Å | |
| N16 | S13 | sing | 1.66Å | 1.71Å | |
| N16 | C17 | sing | 1.50Å | 1.46Å | |
| S13 | O14 | doub | 1.42Å | 1.46Å | |
| S13 | C08 | sing | 1.76Å | 1.81Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | N10 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C06 | sing | 1.41Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.49Å | |
| C06 | C04 | sing | 1.47Å | 1.53Å | |
| N12 | C02 | sing | 1.34Å | 1.46Å | |
| C04 | O05 | doub | 1.22Å | 1.19Å | |
| C04 | N03 | sing | 1.35Å | 1.43Å | |
| C02 | N03 | sing | 1.34Å | 1.44Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 113.6° | 110.8° |
| C20 | C21 | C22 | 111.5° | 110.1° |
| C21 | C20 | H202 | 108.4° | 109.2° |
| C21 | C20 | H201 | 108.4° | 109.2° |
| C20 | C21 | H212 | 109.0° | 109.3° |
| C20 | C21 | H211 | 108.9° | 109.4° |
| C20 | C19 | C18 | 112.4° | 105.5° |
| C19 | C20 | H202 | 108.4° | 109.3° |
| C19 | C20 | H201 | 108.4° | 109.2° |
| C20 | C19 | H192 | 108.7° | 110.3° |
| C20 | C19 | H191 | 108.7° | 110.2° |
| C21 | C22 | N16 | 111.7° | 116.1° |
| C22 | C21 | H212 | 108.9° | 109.4° |
| C22 | C21 | H211 | 109.0° | 109.4° |
| C21 | C22 | H222 | 108.9° | 108.2° |
| C21 | C22 | H221 | 108.9° | 108.2° |
| O15 | S13 | N16 | 111.9° | 106.4° |
| O15 | S13 | O14 | 102.8° | 123.1° |
| O15 | S13 | C08 | 112.4° | 106.4° |
| C19 | C18 | C17 | 114.3° | 114.2° |
| C19 | C18 | H182 | 108.3° | 108.5° |
| C19 | C18 | H181 | 108.2° | 108.4° |
| C18 | C19 | H192 | 108.8° | 110.3° |
| C18 | C19 | H191 | 108.8° | 110.3° |
| C18 | C17 | N16 | 115.0° | 107.5° |
| C17 | C18 | H182 | 108.2° | 108.6° |
| C17 | C18 | H181 | 108.3° | 108.6° |
| C18 | C17 | H172 | 108.1° | 109.8° |
| C18 | C17 | H171 | 108.1° | 109.8° |
| C22 | N16 | S13 | 113.8° | 120.6° |
| C22 | N16 | C17 | 127.4° | 118.9° |
| N16 | C22 | H222 | 108.9° | 108.2° |
| N16 | C22 | H221 | 108.9° | 108.1° |
| S13 | N16 | C17 | 115.3° | 120.6° |
| N16 | S13 | O14 | 112.2° | 106.4° |
| N16 | S13 | C08 | 106.3° | 107.2° |
| N16 | C17 | H172 | 108.1° | 109.9° |
| N16 | C17 | H171 | 108.1° | 109.9° |
| O14 | S13 | C08 | 111.5° | 106.4° |
| S13 | C08 | C09 | 120.3° | 120.3° |
| S13 | C08 | C07 | 119.9° | 120.3° |
| C08 | C09 | N10 | 121.2° | 121.5° |
| C09 | C08 | C07 | 119.7° | 119.4° |
| C08 | C09 | H091 | 119.4° | 119.3° |
| C09 | N10 | C11 | 121.0° | 121.5° |
| N10 | C09 | H091 | 119.4° | 119.2° |
| C08 | C07 | C06 | 117.4° | 117.9° |
| C08 | C07 | H071 | 121.3° | 121.0° |
| N10 | C11 | C06 | 120.8° | 120.1° |
| N10 | C11 | N12 | 119.2° | 121.4° |
| C07 | C06 | C11 | 119.8° | 119.5° |
| C07 | C06 | C04 | 120.0° | 121.9° |
| C06 | C07 | H071 | 121.3° | 121.1° |
| C06 | C11 | N12 | 120.0° | 118.5° |
| C11 | C06 | C04 | 120.2° | 118.5° |
| C11 | N12 | C02 | 120.1° | 120.8° |
| C11 | N12 | H121 | 119.9° | 119.6° |
| C06 | C04 | O05 | 120.7° | 121.0° |
| C06 | C04 | N03 | 119.3° | 118.2° |
| N12 | C02 | N03 | 119.6° | 123.0° |
| N12 | C02 | O01 | 120.2° | 118.6° |
| C02 | N12 | H121 | 120.0° | 119.6° |
| O05 | C04 | N03 | 120.0° | 120.9° |
| C04 | N03 | C02 | 120.8° | 121.0° |
| C04 | N03 | H031 | 119.6° | 119.4° |
| N03 | C02 | O01 | 120.2° | 118.5° |
| C02 | N03 | H031 | 119.6° | 119.5° |
| H182 | C18 | H181 | 109.5° | 108.5° |
| H172 | C17 | H171 | 109.4° | 109.9° |
| H202 | C20 | H201 | 109.5° | 109.1° |
| H192 | C19 | H191 | 109.4° | 110.3° |
| H212 | C21 | H211 | 109.5° | 109.3° |
| H222 | C22 | H221 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H202 | 120.6° | 120.4° |
| C21 | C20 | C19 | H201 | 120.6° | 120.3° |
| C20 | C21 | C22 | H212 | 120.3° | 120.2° |
| C20 | C21 | C22 | H211 | 120.3° | 120.2° |
| C21 | C20 | C19 | C18 | 94.4° | 97.7° |
| C20 | C21 | C22 | N16 | 49.2° | 41.4° |
| C21 | C20 | H202 | H201 | 118.1° | 119.3° |
| C21 | C20 | C19 | H192 | 145.2° | 21.3° |
| C21 | C20 | C19 | H191 | 26.1° | 143.3° |
| C20 | C21 | H212 | H211 | 119.0° | 119.7° |
| C20 | C21 | C22 | H222 | 71.1° | 80.4° |
| C20 | C21 | C22 | H221 | 169.6° | 163.1° |
| C19 | C20 | C21 | C22 | 28.9° | 38.8° |
| C20 | C19 | C18 | H192 | 120.4° | 119.0° |
| C20 | C19 | C18 | H191 | 120.5° | 118.9° |
| C20 | C19 | C18 | C17 | 71.9° | 89.4° |
| C20 | C19 | C18 | H182 | 48.8° | 149.3° |
| C20 | C19 | C18 | H181 | 167.4° | 31.7° |
| C19 | C20 | H202 | H201 | 118.1° | 119.4° |
| C20 | C19 | H192 | H191 | 118.6° | 121.9° |
| C19 | C20 | C21 | H212 | 91.4° | 81.4° |
| C19 | C20 | C21 | H211 | 149.3° | 159.0° |
| C21 | C22 | N16 | H222 | 120.4° | 121.8° |
| C21 | C22 | N16 | H221 | 120.3° | 121.7° |
| C21 | C22 | N16 | S13 | 112.3° | 88.4° |
| C21 | C22 | N16 | C17 | 90.1° | 91.6° |
| C22 | C21 | C20 | H202 | 91.7° | 159.3° |
| C22 | C21 | C20 | H201 | 149.5° | 81.5° |
| C22 | C21 | H212 | H211 | 119.1° | 119.7° |
| C21 | C22 | H222 | H221 | 119.0° | 116.8° |
| O15 | S13 | N16 | C22 | 94.5° | 156.4° |
| O15 | S13 | N16 | O14 | 114.9° | 132.9° |
| O15 | S13 | N16 | C08 | 123.0° | 113.6° |
| O15 | S13 | N16 | C17 | 105.0° | 23.6° |
| O15 | S13 | O14 | C08 | 120.6° | 123.0° |
| O15 | S13 | C08 | C09 | 23.4° | 156.4° |
| O15 | S13 | C08 | C07 | 158.8° | 23.5° |
| C19 | C18 | C17 | H182 | 120.7° | 121.2° |
| C19 | C18 | C17 | H181 | 120.7° | 121.1° |
| C19 | C18 | C17 | N16 | 31.8° | 58.5° |
| C19 | C18 | H182 | H181 | 117.8° | 117.5° |
| C19 | C18 | C17 | H172 | 152.6° | 177.9° |
| C19 | C18 | C17 | H171 | 89.0° | 61.2° |
| C18 | C19 | C20 | H202 | 26.3° | 141.9° |
| C18 | C19 | C20 | H201 | 145.0° | 22.6° |
| C18 | C19 | H192 | H191 | 118.7° | 122.0° |
| C18 | C17 | N16 | C22 | 52.2° | 70.5° |
| C18 | C17 | N16 | S13 | 150.4° | 109.5° |
| C18 | C17 | N16 | H172 | 120.8° | 119.4° |
| C18 | C17 | N16 | H171 | 120.8° | 119.6° |
| C17 | C18 | H182 | H181 | 117.8° | 117.8° |
| C18 | C17 | H172 | H171 | 117.5° | 120.9° |
| C17 | C18 | C19 | H192 | 167.7° | 29.6° |
| C17 | C18 | C19 | H191 | 48.6° | 151.6° |
| C22 | N16 | S13 | C17 | 160.5° | 180.0° |
| C22 | N16 | S13 | O14 | 20.5° | 23.5° |
| C22 | N16 | S13 | C08 | 142.5° | 90.0° |
| C22 | N16 | C17 | H172 | 173.0° | 170.1° |
| C22 | N16 | C17 | H171 | 68.6° | 49.1° |
| N16 | C22 | C21 | H212 | 169.6° | 161.6° |
| N16 | C22 | C21 | H211 | 71.1° | 78.8° |
| N16 | C22 | H222 | H221 | 119.0° | 116.7° |
| N16 | S13 | O14 | C08 | 119.1° | 114.1° |
| N16 | S13 | C08 | C09 | 99.3° | 90.0° |
| N16 | S13 | C08 | C07 | 78.5° | 90.0° |
| S13 | N16 | C17 | H172 | 29.6° | 9.9° |
| S13 | N16 | C17 | H171 | 88.8° | 130.9° |
| S13 | N16 | C22 | H222 | 127.4° | 149.9° |
| S13 | N16 | C22 | H221 | 8.1° | 33.3° |
| C17 | N16 | S13 | O14 | 140.0° | 156.5° |
| C17 | N16 | S13 | C08 | 17.9° | 90.0° |
| N16 | C17 | C18 | H182 | 88.9° | 179.7° |
| N16 | C17 | C18 | H181 | 152.5° | 62.6° |
| N16 | C17 | H172 | H171 | 117.5° | 121.1° |
| C17 | N16 | C22 | H222 | 30.3° | 30.2° |
| C17 | N16 | C22 | H221 | 149.6° | 146.7° |
| O14 | S13 | C08 | C09 | 138.2° | 23.5° |
| O14 | S13 | C08 | C07 | 44.0° | 156.5° |
| S13 | C08 | C09 | C07 | 177.7° | 179.9° |
| S13 | C08 | C09 | N10 | 178.9° | 179.8° |
| S13 | C08 | C07 | C06 | 179.1° | 179.9° |
| S13 | C08 | C07 | H071 | 0.9° | 0.0° |
| S13 | C08 | C09 | H091 | 1.1° | 0.0° |
| C08 | C09 | N10 | H091 | 180.0° | 179.7° |
| C08 | C09 | N10 | C11 | 0.3° | 0.6° |
| C09 | C08 | C07 | C06 | 1.3° | 0.0° |
| C09 | C08 | C07 | H071 | 178.7° | 180.0° |
| N10 | C09 | C08 | C07 | 1.1° | 0.3° |
| C09 | N10 | C11 | C06 | 0.3° | 0.6° |
| C09 | N10 | C11 | N12 | 179.9° | 179.8° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.8° | 0.0° |
| C08 | C07 | C06 | C04 | 179.2° | 179.9° |
| C07 | C08 | C09 | H091 | 178.9° | 180.0° |
| N10 | C11 | C06 | C07 | 0.0° | 0.3° |
| N10 | C11 | C06 | N12 | 179.8° | 179.7° |
| N10 | C11 | C06 | C04 | 180.0° | 179.7° |
| N10 | C11 | N12 | C02 | 179.9° | 179.7° |
| C11 | N10 | C09 | H091 | 179.7° | 179.7° |
| N10 | C11 | N12 | H121 | 0.0° | 0.4° |
| C07 | C06 | C11 | C04 | 180.0° | 179.9° |
| C07 | C06 | C11 | N12 | 179.9° | 179.9° |
| C07 | C06 | C04 | O05 | 0.1° | 0.1° |
| C07 | C06 | C04 | N03 | 179.8° | 180.0° |
| C06 | C11 | N12 | C02 | 0.2° | 0.1° |
| C11 | C06 | C04 | O05 | 179.9° | 180.0° |
| C11 | C06 | C04 | N03 | 0.2° | 0.0° |
| C11 | C06 | C07 | H071 | 179.2° | 180.0° |
| C06 | C11 | N12 | H121 | 179.8° | 179.9° |
| N12 | C11 | C06 | C04 | 0.1° | 0.0° |
| C11 | N12 | C02 | H121 | 180.0° | 179.9° |
| C11 | N12 | C02 | N03 | 0.3° | 0.1° |
| C11 | N12 | C02 | O01 | 180.0° | 180.0° |
| C06 | C04 | O05 | N03 | 179.9° | 180.0° |
| C06 | C04 | N03 | C02 | 0.3° | 0.0° |
| C04 | C06 | C07 | H071 | 0.8° | 0.1° |
| C06 | C04 | N03 | H031 | 179.7° | 179.9° |
| N12 | C02 | N03 | C04 | 0.4° | 0.0° |
| N12 | C02 | N03 | O01 | 179.6° | 179.9° |
| N12 | C02 | N03 | H031 | 179.6° | 180.0° |
| O05 | C04 | N03 | C02 | 179.8° | 180.0° |
| O05 | C04 | N03 | H031 | 0.2° | 0.0° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 180.0° | 179.9° |
| N03 | C02 | N12 | H121 | 179.7° | 180.0° |
| O01 | C02 | N03 | H031 | 0.0° | 0.1° |
| O01 | C02 | N12 | H121 | 0.0° | 0.1° |
| H182 | C18 | C17 | H172 | 31.9° | 60.8° |
| H182 | C18 | C17 | H171 | 150.3° | 60.1° |
| H182 | C18 | C19 | H192 | 71.6° | 91.7° |
| H182 | C18 | C19 | H191 | 169.2° | 30.4° |
| H181 | C18 | C17 | H172 | 86.7° | 56.9° |
| H181 | C18 | C17 | H171 | 31.7° | 177.8° |
| H181 | C18 | C19 | H192 | 47.0° | 150.7° |
| H181 | C18 | C19 | H191 | 72.2° | 87.2° |
| H202 | C20 | C19 | H192 | 94.2° | 99.0° |
| H202 | C20 | C19 | H191 | 146.7° | 23.0° |
| H202 | C20 | C21 | H212 | 148.0° | 39.1° |
| H202 | C20 | C21 | H211 | 28.6° | 80.6° |
| H201 | C20 | C19 | H192 | 24.6° | 141.6° |
| H201 | C20 | C19 | H191 | 94.5° | 96.4° |
| H201 | C20 | C21 | H212 | 29.2° | 158.3° |
| H201 | C20 | C21 | H211 | 90.1° | 38.7° |
| H212 | C21 | C22 | H222 | 49.2° | 39.8° |
| H212 | C21 | C22 | H221 | 70.1° | 76.8° |
| H211 | C21 | C22 | H222 | 168.6° | 159.5° |
| H211 | C21 | C22 | H221 | 49.3° | 42.9° |
