WYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C22 | N23 | doub | 1.34Å | 1.31Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N23 | C14 | sing | 1.32Å | 1.30Å | Aromatic |
| C14 | N02 | sing | 1.39Å | 1.42Å | |
| N02 | C03 | sing | 1.47Å | 1.43Å | |
| N02 | C01 | sing | 1.47Å | 1.44Å | |
| C03 | C04 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.33Å | 1.48Å | |
| C12 | N13 | sing | 1.38Å | 1.44Å | |
| C04 | N13 | sing | 1.35Å | 1.33Å | Aromatic |
| C04 | N05 | doub | 1.31Å | 1.28Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.40Å | |
| N13 | C07 | sing | 1.37Å | 1.32Å | Aromatic |
| N05 | N06 | sing | 1.29Å | 1.34Å | Aromatic |
| N10 | C08 | sing | 1.35Å | 1.40Å | |
| C07 | N06 | doub | 1.31Å | 1.30Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.53Å | |
| C08 | O09 | doub | 1.22Å | 1.18Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C19 | C20 | 120.3° | 120.5° |
| C19 | N18 | C17 | 120.6° | 119.7° |
| N18 | C19 | H191 | 119.8° | 119.7° |
| C19 | C20 | N21 | 121.8° | 120.8° |
| C19 | C20 | H201 | 119.1° | 119.6° |
| C20 | C19 | H191 | 119.8° | 119.7° |
| N18 | C17 | C16 | 122.1° | 121.1° |
| N18 | C17 | C22 | 118.7° | 119.8° |
| C20 | N21 | C22 | 117.1° | 119.8° |
| N21 | C20 | H201 | 119.1° | 119.7° |
| C16 | C17 | C22 | 119.2° | 119.1° |
| C17 | C16 | C15 | 117.1° | 118.3° |
| C17 | C16 | H161 | 121.4° | 120.8° |
| C17 | C22 | N21 | 121.3° | 119.3° |
| C17 | C22 | N23 | 120.5° | 119.8° |
| N21 | C22 | N23 | 118.2° | 120.9° |
| C16 | C15 | C14 | 120.0° | 119.9° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 121.5° | 120.9° |
| C22 | N23 | C14 | 122.5° | 121.4° |
| C15 | C14 | N23 | 120.7° | 121.5° |
| C15 | C14 | N02 | 119.6° | 119.2° |
| C14 | C15 | H151 | 120.0° | 120.1° |
| N23 | C14 | N02 | 119.7° | 119.3° |
| C14 | N02 | C03 | 118.0° | 120.0° |
| C14 | N02 | C01 | 121.3° | 120.0° |
| C03 | N02 | C01 | 120.3° | 120.0° |
| N02 | C03 | C04 | 111.6° | 109.5° |
| N02 | C03 | H031 | 109.0° | 109.4° |
| N02 | C03 | H032 | 108.9° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| C03 | C04 | N13 | 124.0° | 126.2° |
| C03 | C04 | N05 | 124.9° | 126.2° |
| C04 | C03 | H031 | 108.9° | 109.5° |
| C04 | C03 | H032 | 108.9° | 109.5° |
| C11 | C12 | N13 | 118.9° | 121.1° |
| C12 | C11 | N10 | 118.7° | 121.8° |
| C12 | C11 | H111 | 120.6° | 119.1° |
| C11 | C12 | H121 | 120.5° | 119.4° |
| C12 | N13 | C04 | 132.4° | 134.3° |
| C12 | N13 | C07 | 121.4° | 119.7° |
| N13 | C12 | H121 | 120.6° | 119.4° |
| N13 | C04 | N05 | 111.0° | 107.6° |
| C04 | N13 | C07 | 106.2° | 106.0° |
| C04 | N05 | N06 | 105.6° | 110.0° |
| C11 | N10 | C08 | 122.8° | 120.3° |
| N10 | C11 | H111 | 120.6° | 119.1° |
| C11 | N10 | H101 | 118.6° | 119.9° |
| N13 | C07 | N06 | 107.8° | 107.1° |
| N13 | C07 | C08 | 121.2° | 118.6° |
| N05 | N06 | C07 | 109.5° | 109.3° |
| N10 | C08 | C07 | 116.8° | 118.4° |
| N10 | C08 | O09 | 121.2° | 120.7° |
| C08 | N10 | H101 | 118.6° | 119.9° |
| N06 | C07 | C08 | 131.0° | 134.3° |
| C07 | C08 | O09 | 121.9° | 120.8° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C19 | C20 | H191 | 180.0° | 179.9° |
| N18 | C19 | C20 | N21 | 0.9° | 0.6° |
| C19 | N18 | C17 | C16 | 179.2° | 179.9° |
| C19 | N18 | C17 | C22 | 1.9° | 0.5° |
| N18 | C19 | C20 | H201 | 179.1° | 180.0° |
| C20 | C19 | N18 | C17 | 2.4° | 0.0° |
| C19 | C20 | N21 | H201 | 180.0° | 179.4° |
| C19 | C20 | N21 | C22 | 1.1° | 0.5° |
| N18 | C17 | C16 | C22 | 178.9° | 179.5° |
| N18 | C17 | C22 | N21 | 0.1° | 0.5° |
| N18 | C17 | C16 | C15 | 179.1° | 179.9° |
| N18 | C17 | C22 | N23 | 179.6° | 179.8° |
| N18 | C17 | C16 | H161 | 0.9° | 0.1° |
| C17 | N18 | C19 | H191 | 177.6° | 180.0° |
| C20 | N21 | C22 | C17 | 1.6° | 0.0° |
| C20 | N21 | C22 | N23 | 178.9° | 179.2° |
| N21 | C20 | C19 | H191 | 179.1° | 179.5° |
| C16 | C17 | C22 | N21 | 178.8° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C22 | N23 | 0.7° | 0.8° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H151 | 179.8° | 179.7° |
| C17 | C22 | N21 | N23 | 179.5° | 179.2° |
| C22 | C17 | C16 | C15 | 0.2° | 0.5° |
| C17 | C22 | N23 | C14 | 0.7° | 0.5° |
| C22 | C17 | C16 | H161 | 179.7° | 179.5° |
| N21 | C22 | N23 | C14 | 178.8° | 179.8° |
| C22 | N21 | C20 | H201 | 178.9° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.7° |
| C16 | C15 | C14 | N23 | 0.2° | 0.3° |
| C16 | C15 | C14 | N02 | 176.7° | 179.7° |
| C22 | N23 | C14 | C15 | 0.2° | 0.0° |
| C22 | N23 | C14 | N02 | 177.2° | 180.0° |
| C15 | C14 | N23 | N02 | 177.0° | 180.0° |
| C15 | C14 | N02 | C03 | 165.1° | 5.0° |
| C15 | C14 | N02 | C01 | 7.6° | 175.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| N23 | C14 | N02 | C03 | 11.9° | 175.0° |
| N23 | C14 | N02 | C01 | 175.4° | 5.0° |
| N23 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | N02 | C03 | C01 | 172.8° | 180.0° |
| C14 | N02 | C03 | C04 | 119.6° | 90.0° |
| N02 | C14 | C15 | H151 | 3.2° | 0.0° |
| C14 | N02 | C01 | H013 | 180.0° | 90.0° |
| C14 | N02 | C01 | H012 | 60.0° | 150.0° |
| C14 | N02 | C01 | H011 | 60.0° | 30.0° |
| C14 | N02 | C03 | H031 | 0.7° | 30.1° |
| C14 | N02 | C03 | H032 | 120.1° | 150.0° |
| N02 | C03 | C04 | H031 | 120.4° | 120.0° |
| N02 | C03 | C04 | H032 | 120.3° | 120.0° |
| N02 | C03 | C04 | N13 | 89.7° | 90.0° |
| N02 | C03 | C04 | N05 | 95.2° | 89.6° |
| C03 | N02 | C01 | H013 | 7.5° | 90.0° |
| C03 | N02 | C01 | H012 | 112.5° | 30.0° |
| C03 | N02 | C01 | H011 | 127.5° | 150.0° |
| N02 | C03 | H031 | H032 | 119.0° | 120.0° |
| C01 | N02 | C03 | C04 | 67.6° | 90.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 172.1° | 150.0° |
| C01 | N02 | C03 | H032 | 52.7° | 30.0° |
| C03 | C04 | N13 | C12 | 4.9° | 0.1° |
| C03 | C04 | N13 | N05 | 175.6° | 179.7° |
| C03 | C04 | N13 | C07 | 177.6° | 179.9° |
| C03 | C04 | N05 | N06 | 177.9° | 180.0° |
| C04 | C03 | H031 | H032 | 119.0° | 120.0° |
| C11 | C12 | N13 | H121 | 180.0° | 179.3° |
| C11 | C12 | N13 | C04 | 178.3° | 180.0° |
| C12 | C11 | N10 | H111 | 180.0° | 179.0° |
| C11 | C12 | N13 | C07 | 1.2° | 0.1° |
| C12 | C11 | N10 | C08 | 3.5° | 1.0° |
| C12 | C11 | N10 | H101 | 176.5° | 180.0° |
| C12 | N13 | C04 | C07 | 177.4° | 179.9° |
| C12 | N13 | C04 | N05 | 179.4° | 179.7° |
| N13 | C12 | C11 | N10 | 1.9° | 0.7° |
| C12 | N13 | C07 | N06 | 178.5° | 179.8° |
| C12 | N13 | C07 | C08 | 1.9° | 0.1° |
| N13 | C12 | C11 | H111 | 178.1° | 179.7° |
| N13 | C04 | N05 | N06 | 2.3° | 0.3° |
| C04 | N13 | C07 | N06 | 0.8° | 0.4° |
| C04 | N13 | C07 | C08 | 179.7° | 179.8° |
| N13 | C04 | C03 | H031 | 30.6° | 150.0° |
| N13 | C04 | C03 | H032 | 150.0° | 30.0° |
| C04 | N13 | C12 | H121 | 1.7° | 0.8° |
| N05 | C04 | N13 | C07 | 2.0° | 0.4° |
| C04 | N05 | N06 | C07 | 1.8° | 0.1° |
| N05 | C04 | C03 | H031 | 144.4° | 30.4° |
| N05 | C04 | C03 | H032 | 25.1° | 150.4° |
| C11 | N10 | C08 | H101 | 180.0° | 179.0° |
| C11 | N10 | C08 | C07 | 4.1° | 0.7° |
| C11 | N10 | C08 | O09 | 179.3° | 179.2° |
| N10 | C11 | C12 | H121 | 178.1° | 180.0° |
| N13 | C07 | N06 | N05 | 0.6° | 0.2° |
| N13 | C07 | C08 | N10 | 3.3° | 0.2° |
| N13 | C07 | N06 | C08 | 179.5° | 179.9° |
| N13 | C07 | C08 | O09 | 178.4° | 179.8° |
| C07 | N13 | C12 | H121 | 178.7° | 179.4° |
| N05 | N06 | C07 | C08 | 178.8° | 180.0° |
| N10 | C08 | C07 | N06 | 177.3° | 180.0° |
| N10 | C08 | C07 | O09 | 175.2° | 179.9° |
| C08 | N10 | C11 | H111 | 176.5° | 180.0° |
| N06 | C07 | C08 | O09 | 2.1° | 0.1° |
| C07 | C08 | N10 | H101 | 176.0° | 179.7° |
| O09 | C08 | N10 | H101 | 0.7° | 0.2° |
| H151 | C15 | C16 | H161 | 0.2° | 0.3° |
| H201 | C20 | C19 | H191 | 0.9° | 0.1° |
| H013 | C01 | H012 | H011 | 119.9° | 120.1° |
| H111 | C11 | C12 | H121 | 1.9° | 1.0° |
| H111 | C11 | N10 | H101 | 3.5° | 1.0° |
