WYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C02 | C04 | sing | 1.51Å | 1.57Å | |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.48Å | |
| C06 | C11 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C09 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C12 | sing | 1.38Å | 1.48Å | |
| C12 | N13 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C20 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.29Å | Aromatic |
| C16 | N15 | sing | 1.33Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 110.8° | 120.0° |
| O03 | C02 | C04 | 121.8° | 120.0° |
| O01 | C02 | C04 | 127.3° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 109.0° | 109.5° |
| C02 | C04 | H042 | 109.6° | 109.4° |
| C02 | C04 | H041 | 109.6° | 109.4° |
| C04 | C05 | C06 | 113.1° | 109.4° |
| C05 | C04 | H042 | 109.6° | 109.5° |
| C05 | C04 | H041 | 109.6° | 109.5° |
| C04 | C05 | H052 | 108.6° | 109.4° |
| C04 | C05 | H051 | 108.5° | 109.4° |
| C05 | C06 | C07 | 111.9° | 109.5° |
| C05 | C06 | C11 | 112.0° | 109.5° |
| C06 | C05 | H052 | 108.6° | 109.5° |
| C06 | C05 | H051 | 108.6° | 109.5° |
| C05 | C06 | H061 | 105.9° | 109.5° |
| C06 | C07 | C08 | 112.1° | 109.1° |
| C07 | C06 | C11 | 114.3° | 109.3° |
| C07 | C06 | H061 | 106.3° | 109.5° |
| C06 | C07 | H071 | 108.8° | 109.5° |
| C06 | C07 | H072 | 108.8° | 109.5° |
| C07 | C08 | C09 | 104.9° | 109.3° |
| C08 | C07 | H071 | 108.8° | 109.6° |
| C08 | C07 | H072 | 108.8° | 109.5° |
| C07 | C08 | H082 | 110.6° | 109.5° |
| C07 | C08 | H081 | 110.6° | 109.4° |
| C06 | C11 | N10 | 111.5° | 109.5° |
| C11 | C06 | H061 | 105.7° | 109.5° |
| C06 | C11 | H112 | 109.0° | 109.5° |
| C06 | C11 | H111 | 108.9° | 109.5° |
| C08 | C09 | N10 | 109.5° | 109.5° |
| C09 | C08 | H082 | 110.6° | 109.6° |
| C09 | C08 | H081 | 110.6° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C11 | N10 | C09 | 111.2° | 111.2° |
| C11 | N10 | C12 | 132.4° | 111.0° |
| N10 | C11 | H112 | 108.9° | 109.4° |
| N10 | C11 | H111 | 109.0° | 109.5° |
| C09 | N10 | C12 | 115.9° | 111.0° |
| N10 | C09 | H092 | 109.4° | 109.5° |
| N10 | C09 | H091 | 109.5° | 109.4° |
| N10 | C12 | N13 | 116.2° | 120.9° |
| N10 | C12 | C20 | 130.8° | 120.8° |
| N13 | C12 | C20 | 113.0° | 118.3° |
| C12 | N13 | C14 | 125.6° | 121.1° |
| C12 | C20 | C19 | 134.3° | 135.1° |
| C12 | C20 | C16 | 120.1° | 118.7° |
| N13 | C14 | N15 | 122.1° | 122.7° |
| N13 | C14 | H141 | 118.9° | 118.7° |
| C20 | C19 | C18 | 106.0° | 106.8° |
| C19 | C20 | C16 | 105.6° | 106.2° |
| C20 | C19 | H191 | 127.0° | 126.6° |
| C19 | C18 | N17 | 110.2° | 109.8° |
| C19 | C18 | H181 | 124.9° | 125.1° |
| C18 | C19 | H191 | 127.0° | 126.6° |
| C20 | C16 | N15 | 120.3° | 118.6° |
| C20 | C16 | N17 | 109.4° | 107.2° |
| C18 | N17 | C16 | 108.8° | 110.0° |
| N17 | C18 | H181 | 124.9° | 125.1° |
| C18 | N17 | H171 | 125.6° | 124.9° |
| C14 | N15 | C16 | 118.9° | 120.7° |
| N15 | C14 | H141 | 119.0° | 118.6° |
| N15 | C16 | N17 | 130.3° | 134.2° |
| C16 | N17 | H171 | 125.6° | 125.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 178.7° | 180.0° |
| O03 | C02 | C04 | C05 | 18.9° | 0.0° |
| O03 | C02 | C04 | H042 | 101.0° | 120.0° |
| O03 | C02 | C04 | H041 | 138.9° | 120.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C04 | C05 | 162.5° | 180.0° |
| O01 | C02 | C04 | H042 | 77.6° | 60.0° |
| O01 | C02 | C04 | H041 | 42.6° | 60.0° |
| C02 | C04 | C05 | H042 | 119.9° | 120.0° |
| C02 | C04 | C05 | H041 | 119.9° | 120.0° |
| C02 | C04 | C05 | C06 | 178.9° | 180.0° |
| C02 | C04 | H042 | H041 | 120.2° | 119.9° |
| C02 | C04 | C05 | H052 | 58.3° | 60.0° |
| C02 | C04 | C05 | H051 | 60.6° | 60.0° |
| C04 | C02 | O01 | H1 | 178.7° | 180.0° |
| C04 | C05 | C06 | H052 | 120.6° | 120.0° |
| C04 | C05 | C06 | H051 | 120.5° | 119.9° |
| C04 | C05 | C06 | C07 | 157.0° | 65.2° |
| C04 | C05 | C06 | C11 | 27.1° | 175.0° |
| C05 | C04 | H042 | H041 | 120.2° | 120.1° |
| C04 | C05 | H052 | H051 | 118.3° | 120.0° |
| C04 | C05 | C06 | H061 | 87.6° | 54.9° |
| C05 | C06 | C07 | C11 | 128.7° | 119.9° |
| C05 | C06 | C07 | H061 | 115.1° | 120.0° |
| C05 | C06 | C07 | C08 | 148.2° | 62.3° |
| C05 | C06 | C11 | H061 | 114.8° | 120.0° |
| C05 | C06 | C11 | N10 | 179.3° | 60.8° |
| C06 | C05 | C04 | H042 | 61.2° | 60.0° |
| C06 | C05 | C04 | H041 | 59.0° | 60.0° |
| C06 | C05 | H052 | H051 | 118.4° | 120.1° |
| C05 | C06 | C07 | H071 | 27.8° | 57.7° |
| C05 | C06 | C07 | H072 | 91.4° | 177.8° |
| C05 | C06 | C11 | H112 | 59.0° | 179.2° |
| C05 | C06 | C11 | H111 | 60.3° | 59.2° |
| C06 | C07 | C08 | H071 | 120.4° | 119.9° |
| C06 | C07 | C08 | H072 | 120.4° | 119.9° |
| C07 | C06 | C11 | H061 | 116.5° | 120.0° |
| C06 | C07 | C08 | C09 | 40.6° | 57.6° |
| C07 | C06 | C11 | N10 | 52.0° | 59.1° |
| C07 | C06 | C05 | H052 | 36.5° | 174.8° |
| C07 | C06 | C05 | H051 | 82.5° | 54.8° |
| C06 | C07 | H071 | H072 | 118.8° | 120.1° |
| C06 | C07 | C08 | H082 | 78.7° | 62.4° |
| C06 | C07 | C08 | H081 | 159.9° | 177.6° |
| C07 | C06 | C11 | H112 | 172.4° | 60.9° |
| C07 | C06 | C11 | H111 | 68.3° | 179.2° |
| C08 | C07 | C06 | C11 | 19.4° | 57.6° |
| C07 | C08 | C09 | H082 | 119.3° | 119.9° |
| C07 | C08 | C09 | H081 | 119.3° | 119.9° |
| C07 | C08 | C09 | N10 | 78.0° | 59.2° |
| C08 | C07 | C06 | H061 | 96.7° | 177.6° |
| C08 | C07 | H071 | H072 | 118.8° | 120.2° |
| C07 | C08 | H082 | H081 | 122.1° | 120.0° |
| C07 | C08 | C09 | H092 | 162.0° | 179.2° |
| C07 | C08 | C09 | H091 | 42.0° | 60.8° |
| C06 | C11 | N10 | H112 | 120.3° | 120.0° |
| C06 | C11 | N10 | H111 | 120.3° | 120.1° |
| C06 | C11 | N10 | C09 | 17.2° | 61.7° |
| C06 | C11 | N10 | C12 | 153.2° | 174.2° |
| C11 | C06 | C05 | H052 | 93.4° | 55.0° |
| C11 | C06 | C05 | H051 | 147.6° | 65.1° |
| C11 | C06 | C07 | H071 | 100.9° | 177.6° |
| C11 | C06 | C07 | H072 | 139.9° | 62.3° |
| C06 | C11 | H112 | H111 | 119.0° | 120.0° |
| C08 | C09 | N10 | C11 | 44.9° | 61.7° |
| C08 | C09 | N10 | H092 | 120.0° | 120.1° |
| C08 | C09 | N10 | H091 | 120.0° | 120.0° |
| C08 | C09 | N10 | C12 | 143.0° | 174.2° |
| C09 | C08 | C07 | H071 | 161.0° | 177.5° |
| C09 | C08 | C07 | H072 | 79.8° | 62.3° |
| C09 | C08 | H082 | H081 | 122.1° | 120.2° |
| C08 | C09 | H092 | H091 | 120.0° | 120.0° |
| C11 | N10 | C09 | C12 | 172.1° | 124.1° |
| C11 | N10 | C12 | N13 | 134.0° | 0.3° |
| C11 | N10 | C12 | C20 | 49.0° | 179.7° |
| N10 | C11 | C06 | H061 | 64.5° | 179.1° |
| C11 | N10 | C09 | H092 | 164.9° | 178.3° |
| C11 | N10 | C09 | H091 | 75.1° | 58.3° |
| N10 | C11 | H112 | H111 | 119.1° | 119.9° |
| C09 | N10 | C12 | N13 | 36.1° | 124.0° |
| C09 | N10 | C12 | C20 | 141.0° | 56.1° |
| N10 | C09 | C08 | H082 | 41.2° | 60.8° |
| N10 | C09 | C08 | H081 | 162.7° | 179.1° |
| N10 | C09 | H092 | H091 | 120.0° | 119.9° |
| C09 | N10 | C11 | H112 | 137.6° | 58.3° |
| C09 | N10 | C11 | H111 | 103.1° | 178.2° |
| N10 | C12 | N13 | C20 | 177.5° | 180.0° |
| N10 | C12 | N13 | C14 | 177.6° | 180.0° |
| N10 | C12 | C20 | C19 | 5.0° | 0.2° |
| N10 | C12 | C20 | C16 | 178.7° | 180.0° |
| C12 | N10 | C09 | H092 | 23.0° | 54.1° |
| C12 | N10 | C09 | H091 | 97.0° | 65.8° |
| C12 | N10 | C11 | H112 | 32.8° | 65.8° |
| C12 | N10 | C11 | H111 | 86.5° | 54.1° |
| N13 | C12 | C20 | C19 | 177.9° | 179.7° |
| N13 | C12 | C20 | C16 | 1.6° | 0.0° |
| C12 | N13 | C14 | N15 | 2.3° | 0.0° |
| C12 | N13 | C14 | H141 | 177.7° | 180.0° |
| C20 | C12 | N13 | C14 | 0.1° | 0.0° |
| C12 | C20 | C19 | C16 | 176.6° | 179.8° |
| C12 | C20 | C19 | C18 | 177.7° | 179.7° |
| C12 | C20 | C16 | N15 | 1.1° | 0.0° |
| C12 | C20 | C16 | N17 | 179.7° | 180.0° |
| C12 | C20 | C19 | H191 | 2.3° | 0.2° |
| N13 | C14 | N15 | H141 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 2.9° | 0.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | N17 | 0.8° | 0.3° |
| C19 | C20 | C16 | N15 | 178.3° | 179.8° |
| C19 | C20 | C16 | N17 | 2.5° | 0.2° |
| C20 | C19 | C18 | H181 | 179.3° | 179.9° |
| C18 | C19 | C20 | C16 | 1.0° | 0.1° |
| C19 | C18 | N17 | H181 | 180.0° | 179.6° |
| C19 | C18 | N17 | C16 | 2.4° | 0.4° |
| C19 | C18 | N17 | H171 | 177.7° | 180.0° |
| C20 | C16 | N17 | C18 | 3.0° | 0.4° |
| C20 | C16 | N15 | C14 | 1.2° | 0.0° |
| C20 | C16 | N15 | N17 | 179.0° | 180.0° |
| C16 | C20 | C19 | H191 | 179.0° | 179.9° |
| C20 | C16 | N17 | H171 | 177.0° | 180.0° |
| C18 | N17 | C16 | N15 | 177.9° | 179.6° |
| C18 | N17 | C16 | H171 | 180.0° | 179.6° |
| N17 | C18 | C19 | H191 | 179.2° | 179.8° |
| C14 | N15 | C16 | N17 | 177.8° | 180.0° |
| C16 | N15 | C14 | H141 | 177.2° | 180.0° |
| N15 | C16 | N17 | H171 | 2.1° | 0.0° |
| C16 | N17 | C18 | H181 | 177.6° | 180.0° |
| H042 | C04 | C05 | H052 | 178.3° | 179.9° |
| H042 | C04 | C05 | H051 | 59.4° | 59.9° |
| H041 | C04 | C05 | H052 | 61.6° | 60.0° |
| H041 | C04 | C05 | H051 | 179.5° | 180.0° |
| H052 | C05 | C06 | H061 | 151.9° | 65.1° |
| H051 | C05 | C06 | H061 | 32.9° | 174.9° |
| H061 | C06 | C07 | H071 | 142.9° | 62.4° |
| H061 | C06 | C07 | H072 | 23.7° | 57.7° |
| H061 | C06 | C11 | H112 | 55.8° | 59.2° |
| H061 | C06 | C11 | H111 | 175.2° | 60.8° |
| H071 | C07 | C08 | H082 | 41.7° | 57.5° |
| H071 | C07 | C08 | H081 | 79.7° | 62.5° |
| H072 | C07 | C08 | H082 | 160.9° | 177.7° |
| H072 | C07 | C08 | H081 | 39.5° | 57.7° |
| H082 | C08 | C09 | H092 | 78.8° | 59.3° |
| H082 | C08 | C09 | H091 | 161.2° | 179.2° |
| H081 | C08 | C09 | H092 | 42.7° | 60.9° |
| H081 | C08 | C09 | H091 | 77.3° | 59.1° |
| H181 | C18 | C19 | H191 | 0.8° | 0.2° |
| H181 | C18 | N17 | H171 | 2.3° | 0.4° |
