WYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | sing | 1.43Å | 1.44Å | |
| O20 | C19 | sing | 1.43Å | 1.38Å | |
| O20 | C02 | sing | 1.43Å | 1.39Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C21 | C19 | sing | 1.53Å | 1.57Å | |
| C19 | C18 | sing | 1.53Å | 1.57Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C18 | N04 | sing | 1.47Å | 1.51Å | |
| C03 | N04 | sing | 1.47Å | 1.42Å | |
| N04 | C05 | sing | 1.38Å | 1.44Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | N17 | doub | 1.33Å | 1.30Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.48Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C19 | 111.4° | 109.5° |
| O22 | C21 | H211 | 109.0° | 109.5° |
| O22 | C21 | H212 | 109.0° | 109.4° |
| C21 | O22 | H221 | 109.5° | 114.0° |
| C19 | O20 | C02 | 113.2° | 113.7° |
| O20 | C19 | C21 | 111.5° | 109.5° |
| O20 | C19 | C18 | 110.4° | 109.3° |
| O20 | C19 | H191 | 109.9° | 109.5° |
| O20 | C02 | C01 | 107.0° | 109.5° |
| O20 | C02 | C03 | 113.8° | 109.3° |
| O20 | C02 | H021 | 111.1° | 109.5° |
| C01 | C02 | C03 | 107.1° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.8° | 109.5° |
| C21 | C19 | C18 | 110.0° | 109.5° |
| C19 | C21 | H211 | 109.0° | 109.5° |
| C19 | C21 | H212 | 109.0° | 109.5° |
| C21 | C19 | H191 | 107.4° | 109.5° |
| C19 | C18 | N04 | 114.3° | 109.3° |
| C19 | C18 | H182 | 108.2° | 109.5° |
| C19 | C18 | H181 | 108.2° | 109.5° |
| C18 | C19 | H191 | 107.5° | 109.5° |
| C02 | C03 | N04 | 111.3° | 109.3° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C02 | C03 | H032 | 109.0° | 109.5° |
| C02 | C03 | H031 | 109.0° | 109.5° |
| C18 | N04 | C03 | 105.1° | 110.7° |
| C18 | N04 | C05 | 116.7° | 111.0° |
| N04 | C18 | H182 | 108.3° | 109.5° |
| N04 | C18 | H181 | 108.3° | 109.5° |
| C03 | N04 | C05 | 117.3° | 111.0° |
| N04 | C03 | H032 | 109.0° | 109.5° |
| N04 | C03 | H031 | 109.0° | 109.5° |
| N04 | C05 | N17 | 117.9° | 120.8° |
| N04 | C05 | C06 | 120.3° | 120.8° |
| C11 | C12 | C07 | 117.9° | 119.8° |
| C12 | C11 | C10 | 122.8° | 120.3° |
| C12 | C11 | H111 | 118.6° | 119.9° |
| C11 | C12 | H121 | 121.0° | 120.2° |
| C12 | C07 | C06 | 136.2° | 133.7° |
| C12 | C07 | C08 | 119.0° | 120.0° |
| C07 | C12 | H121 | 121.1° | 120.0° |
| C11 | C10 | C09 | 119.2° | 120.6° |
| C11 | C10 | H101 | 120.4° | 119.7° |
| C10 | C11 | H111 | 118.6° | 119.8° |
| N17 | C05 | C06 | 121.9° | 118.5° |
| C05 | N17 | C16 | 120.3° | 120.9° |
| C05 | C06 | C07 | 138.4° | 134.6° |
| C05 | C06 | C14 | 114.6° | 118.8° |
| C06 | C07 | C08 | 104.8° | 106.3° |
| C07 | C06 | C14 | 106.9° | 106.6° |
| C07 | C08 | C09 | 122.3° | 119.4° |
| C07 | C08 | N13 | 108.9° | 108.3° |
| C10 | C09 | C08 | 118.8° | 120.0° |
| C09 | C10 | H101 | 120.4° | 119.7° |
| C10 | C09 | H091 | 120.6° | 120.0° |
| N17 | C16 | N15 | 121.1° | 122.6° |
| N17 | C16 | H161 | 119.5° | 118.7° |
| C06 | C14 | N13 | 109.5° | 108.4° |
| C06 | C14 | N15 | 120.5° | 118.4° |
| C09 | C08 | N13 | 128.8° | 132.4° |
| C08 | C09 | H091 | 120.6° | 120.0° |
| C08 | N13 | C14 | 109.8° | 110.4° |
| C08 | N13 | H131 | 125.1° | 124.8° |
| C16 | N15 | C14 | 121.6° | 120.8° |
| N15 | C16 | H161 | 119.5° | 118.6° |
| N13 | C14 | N15 | 130.0° | 133.1° |
| C14 | N13 | H131 | 125.1° | 124.8° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C19 | O20 | 30.0° | 65.2° |
| O22 | C21 | C19 | H211 | 120.3° | 120.0° |
| O22 | C21 | C19 | H212 | 120.3° | 120.0° |
| O22 | C21 | C19 | C18 | 152.8° | 175.0° |
| O22 | C21 | H211 | H212 | 119.1° | 120.0° |
| O22 | C21 | C19 | H191 | 90.4° | 54.9° |
| C19 | O20 | C02 | C01 | 172.8° | 178.6° |
| O20 | C19 | C21 | C18 | 122.8° | 119.8° |
| O20 | C19 | C21 | H191 | 120.4° | 120.1° |
| O20 | C19 | C18 | H191 | 119.8° | 119.9° |
| C19 | O20 | C02 | C03 | 54.7° | 58.7° |
| O20 | C19 | C18 | N04 | 53.0° | 56.8° |
| O20 | C19 | C21 | H211 | 90.3° | 174.8° |
| O20 | C19 | C21 | H212 | 150.3° | 54.8° |
| C19 | O20 | C02 | H021 | 68.6° | 61.3° |
| O20 | C19 | C18 | H182 | 173.7° | 176.8° |
| O20 | C19 | C18 | H181 | 67.7° | 63.1° |
| O20 | C02 | C01 | C03 | 122.4° | 119.8° |
| O20 | C02 | C01 | H021 | 120.1° | 120.1° |
| C02 | O20 | C19 | C21 | 72.2° | 61.3° |
| C02 | O20 | C19 | C18 | 50.4° | 58.6° |
| O20 | C02 | C03 | H021 | 124.5° | 120.0° |
| O20 | C02 | C03 | N04 | 59.5° | 56.9° |
| O20 | C02 | C01 | H012 | 180.0° | 59.8° |
| O20 | C02 | C01 | H013 | 60.0° | 60.2° |
| O20 | C02 | C01 | H011 | 60.0° | 179.9° |
| O20 | C02 | C03 | H032 | 60.7° | 63.1° |
| O20 | C02 | C03 | H031 | 179.8° | 176.8° |
| C02 | O20 | C19 | H191 | 168.8° | 178.6° |
| C01 | C02 | C03 | H021 | 117.5° | 120.1° |
| C01 | C02 | C03 | N04 | 177.5° | 176.8° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 57.3° | 56.8° |
| C01 | C02 | C03 | H031 | 62.2° | 63.3° |
| C21 | C19 | C18 | H191 | 116.7° | 120.1° |
| C21 | C19 | C18 | N04 | 70.5° | 63.1° |
| C19 | C21 | H211 | H212 | 119.1° | 120.0° |
| C21 | C19 | C18 | H182 | 50.3° | 56.9° |
| C21 | C19 | C18 | H181 | 168.8° | 177.0° |
| C19 | C21 | O22 | H221 | 180.0° | 180.0° |
| C19 | C18 | N04 | H182 | 120.7° | 120.0° |
| C19 | C18 | N04 | H181 | 120.7° | 120.0° |
| C19 | C18 | N04 | C03 | 55.7° | 58.6° |
| C19 | C18 | N04 | C05 | 172.5° | 177.6° |
| C18 | C19 | C21 | H211 | 32.5° | 55.0° |
| C18 | C19 | C21 | H212 | 86.9° | 65.0° |
| C19 | C18 | H182 | H181 | 117.8° | 120.1° |
| C02 | C03 | N04 | C18 | 56.4° | 58.6° |
| C02 | C03 | N04 | H032 | 120.2° | 120.0° |
| C02 | C03 | N04 | H031 | 120.3° | 119.9° |
| C02 | C03 | N04 | C05 | 172.0° | 177.6° |
| C03 | C02 | C01 | H012 | 57.6° | 60.0° |
| C03 | C02 | C01 | H013 | 62.4° | 180.0° |
| C03 | C02 | C01 | H011 | 177.6° | 60.1° |
| C02 | C03 | H032 | H031 | 119.1° | 120.1° |
| C18 | N04 | C03 | C05 | 131.6° | 123.8° |
| C18 | N04 | C05 | N17 | 116.8° | 59.8° |
| C18 | N04 | C05 | C06 | 62.9° | 120.2° |
| C18 | N04 | C03 | H032 | 63.8° | 61.3° |
| C18 | N04 | C03 | H031 | 176.7° | 178.6° |
| N04 | C18 | H182 | H181 | 117.8° | 120.1° |
| N04 | C18 | C19 | H191 | 172.8° | 176.8° |
| C03 | N04 | C05 | N17 | 9.2° | 63.8° |
| C03 | N04 | C05 | C06 | 171.1° | 116.2° |
| N04 | C03 | C02 | H021 | 65.0° | 63.1° |
| N04 | C03 | H032 | H031 | 119.2° | 120.1° |
| C03 | N04 | C18 | H182 | 176.4° | 178.6° |
| C03 | N04 | C18 | H181 | 65.0° | 61.3° |
| N04 | C05 | N17 | C06 | 179.6° | 179.9° |
| N04 | C05 | C06 | C07 | 2.7° | 0.1° |
| N04 | C05 | N17 | C16 | 176.8° | 179.9° |
| N04 | C05 | C06 | C14 | 176.3° | 180.0° |
| C05 | N04 | C03 | H032 | 67.7° | 62.4° |
| C05 | N04 | C03 | H031 | 51.8° | 57.7° |
| C05 | N04 | C18 | H182 | 51.7° | 57.7° |
| C05 | N04 | C18 | H181 | 66.8° | 62.4° |
| C11 | C12 | C07 | H121 | 180.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | C07 | C06 | 179.9° | 179.5° |
| C11 | C12 | C07 | C08 | 1.0° | 0.4° |
| C12 | C11 | C10 | C09 | 3.3° | 0.1° |
| C12 | C11 | C10 | H101 | 176.8° | 179.8° |
| C07 | C12 | C11 | C10 | 2.9° | 0.1° |
| C12 | C07 | C06 | C05 | 0.2° | 0.7° |
| C12 | C07 | C06 | C08 | 178.9° | 179.2° |
| C12 | C07 | C06 | C14 | 178.8° | 179.3° |
| C12 | C07 | C08 | C09 | 0.5° | 0.6° |
| C12 | C07 | C08 | N13 | 178.7° | 179.4° |
| C07 | C12 | C11 | H111 | 177.1° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 1.6° | 0.3° |
| C11 | C10 | C09 | H091 | 178.4° | 179.7° |
| C10 | C11 | C12 | H121 | 177.1° | 180.0° |
| N17 | C05 | C06 | C07 | 177.7° | 180.0° |
| N17 | C05 | C06 | C14 | 3.3° | 0.0° |
| C05 | N17 | C16 | N15 | 1.3° | 0.0° |
| C05 | N17 | C16 | H161 | 178.7° | 180.0° |
| C05 | C06 | C07 | C14 | 179.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C06 | C05 | N17 | C16 | 2.8° | 0.0° |
| C05 | C06 | C14 | N13 | 179.0° | 180.0° |
| C05 | C06 | C14 | N15 | 2.5° | 0.0° |
| C06 | C07 | C08 | C09 | 178.7° | 180.0° |
| C06 | C07 | C08 | N13 | 0.5° | 0.1° |
| C07 | C06 | C14 | N13 | 0.3° | 0.0° |
| C07 | C06 | C14 | N15 | 178.2° | 180.0° |
| C06 | C07 | C12 | H121 | 0.1° | 0.5° |
| C07 | C08 | C09 | C10 | 0.2° | 0.6° |
| C08 | C07 | C06 | C14 | 0.1° | 0.0° |
| C07 | C08 | C09 | N13 | 177.8° | 179.9° |
| C07 | C08 | N13 | C14 | 0.7° | 0.0° |
| C07 | C08 | C09 | H091 | 179.8° | 179.5° |
| C08 | C07 | C12 | H121 | 178.9° | 179.7° |
| C07 | C08 | N13 | H131 | 179.3° | 179.9° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | N13 | 178.0° | 179.4° |
| C09 | C10 | C11 | H111 | 176.8° | 180.0° |
| N17 | C16 | N15 | H161 | 180.0° | 179.9° |
| N17 | C16 | N15 | C14 | 0.5° | 0.0° |
| C06 | C14 | N13 | C08 | 0.7° | 0.0° |
| C06 | C14 | N15 | C16 | 1.3° | 0.0° |
| C06 | C14 | N13 | N15 | 178.3° | 180.0° |
| C06 | C14 | N13 | H131 | 179.4° | 179.9° |
| C09 | C08 | N13 | C14 | 178.8° | 180.0° |
| C08 | C09 | C10 | H101 | 178.4° | 180.0° |
| C09 | C08 | N13 | H131 | 1.2° | 0.1° |
| C08 | N13 | C14 | H131 | 180.0° | 179.9° |
| C08 | N13 | C14 | N15 | 177.7° | 180.0° |
| N13 | C08 | C09 | H091 | 2.0° | 0.5° |
| C16 | N15 | C14 | N13 | 179.4° | 180.0° |
| C14 | N15 | C16 | H161 | 179.5° | 180.0° |
| N15 | C14 | N13 | H131 | 2.3° | 0.1° |
| H101 | C10 | C09 | H091 | 1.6° | 0.1° |
| H101 | C10 | C11 | H111 | 3.2° | 0.3° |
| H211 | C21 | C19 | H191 | 149.3° | 65.1° |
| H211 | C21 | O22 | H221 | 59.7° | 60.0° |
| H212 | C21 | C19 | H191 | 29.9° | 174.9° |
| H212 | C21 | O22 | H221 | 59.7° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.9° | 179.9° |
| H013 | C01 | C02 | H021 | 179.9° | 59.9° |
| H011 | C01 | C02 | H021 | 60.1° | 60.0° |
| H021 | C02 | C03 | H032 | 174.7° | 176.9° |
| H021 | C02 | C03 | H031 | 55.3° | 56.8° |
| H111 | C11 | C12 | H121 | 2.9° | 0.0° |
| H182 | C18 | C19 | H191 | 66.4° | 63.3° |
| H181 | C18 | C19 | H191 | 52.1° | 56.8° |
