WXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N22 | sing | 1.46Å | 1.44Å | |
| N15 | C14 | sing | 1.40Å | 1.47Å | |
| N15 | C16 | sing | 1.35Å | 1.46Å | |
| C18 | C16 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | doub | 1.33Å | 1.54Å | |
| C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.18Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| N22 | C24 | sing | 1.37Å | 1.35Å | Aromatic |
| N22 | C10 | sing | 1.38Å | 1.29Å | Aromatic |
| C21 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| N25 | C24 | doub | 1.33Å | 1.31Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C30 | sing | 1.41Å | 1.47Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.37Å | Aromatic |
| C09 | C30 | sing | 1.47Å | 1.52Å | Aromatic |
| C09 | C06 | sing | 1.48Å | 1.54Å | |
| C30 | C28 | doub | 1.40Å | 1.36Å | Aromatic |
| N27 | C28 | sing | 1.33Å | 1.34Å | Aromatic |
| C28 | N29 | sing | 1.38Å | 1.45Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N22 | C24 | 114.6° | 124.9° |
| C23 | N22 | C10 | 118.2° | 124.9° |
| N22 | C23 | H232 | 109.5° | 109.5° |
| N22 | C23 | H231 | 109.4° | 109.5° |
| N22 | C23 | H233 | 109.5° | 109.5° |
| C14 | N15 | C16 | 120.0° | 120.0° |
| N15 | C14 | C13 | 123.0° | 119.9° |
| N15 | C14 | C20 | 120.7° | 120.0° |
| C14 | N15 | H151 | 120.0° | 120.0° |
| N15 | C16 | C18 | 120.5° | 120.1° |
| N15 | C16 | O17 | 120.3° | 120.0° |
| C16 | N15 | H151 | 120.0° | 120.0° |
| C16 | C18 | C19 | 112.5° | 120.0° |
| C18 | C16 | O17 | 119.2° | 120.0° |
| C16 | C18 | H1 | 123.8° | 119.9° |
| C19 | C18 | H1 | 123.8° | 120.1° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C18 | C19 | H192 | 120.0° | 120.0° |
| C13 | C14 | C20 | 116.3° | 120.1° |
| C14 | C13 | C12 | 120.7° | 120.1° |
| C14 | C13 | H131 | 119.7° | 119.9° |
| C14 | C20 | C21 | 120.6° | 120.1° |
| C14 | C20 | H201 | 119.7° | 119.9° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C12 | C13 | H131 | 119.6° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.1° |
| C20 | C21 | C11 | 122.8° | 119.9° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | H211 | 118.6° | 120.1° |
| C12 | C11 | C21 | 119.3° | 119.9° |
| C12 | C11 | C10 | 121.9° | 120.1° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C24 | N22 | C10 | 127.2° | 110.2° |
| N22 | C24 | N25 | 139.3° | 133.7° |
| N22 | C24 | C30 | 99.3° | 107.9° |
| N22 | C10 | C11 | 131.3° | 125.4° |
| N22 | C10 | C09 | 98.2° | 109.1° |
| C21 | C11 | C10 | 118.8° | 120.1° |
| C11 | C21 | H211 | 118.6° | 120.0° |
| C11 | C10 | C09 | 130.5° | 125.5° |
| C24 | N25 | C26 | 119.0° | 120.8° |
| N25 | C24 | C30 | 121.4° | 118.5° |
| N25 | C26 | N27 | 121.5° | 122.7° |
| N25 | C26 | H261 | 119.2° | 118.7° |
| C24 | C30 | C09 | 101.5° | 106.5° |
| C24 | C30 | C28 | 116.9° | 118.7° |
| C10 | C09 | C30 | 113.8° | 106.3° |
| C10 | C09 | C06 | 124.5° | 126.9° |
| C26 | N27 | C28 | 121.6° | 121.0° |
| N27 | C26 | H261 | 119.3° | 118.6° |
| C30 | C09 | C06 | 121.8° | 126.8° |
| C09 | C30 | C28 | 141.6° | 134.8° |
| C09 | C06 | C05 | 120.6° | 120.1° |
| C09 | C06 | C07 | 119.8° | 120.1° |
| C30 | C28 | N27 | 119.6° | 118.4° |
| C30 | C28 | N29 | 120.3° | 120.8° |
| N27 | C28 | N29 | 120.1° | 120.8° |
| C28 | N29 | H291 | 109.5° | 120.0° |
| C28 | N29 | H292 | 109.4° | 120.0° |
| C05 | C06 | C07 | 119.6° | 119.8° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C06 | C07 | C08 | 120.2° | 119.9° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C05 | C04 | H041 | 119.6° | 120.0° |
| C04 | C05 | H051 | 120.0° | 120.1° |
| C07 | C08 | C03 | 119.9° | 120.0° |
| C08 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C04 | C03 | C08 | 119.4° | 120.2° |
| C04 | C03 | O02 | 118.6° | 119.9° |
| C03 | C04 | H041 | 119.6° | 120.0° |
| C08 | C03 | O02 | 121.9° | 119.9° |
| C03 | C08 | H081 | 120.1° | 120.0° |
| C03 | O02 | C01 | 116.9° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H191 | C19 | H192 | 120.0° | 120.0° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H291 | N29 | H292 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N22 | C24 | C10 | 179.4° | 179.5° |
| C23 | N22 | C10 | C11 | 1.1° | 0.3° |
| C23 | N22 | C24 | N25 | 0.3° | 0.4° |
| C23 | N22 | C24 | C30 | 179.8° | 179.9° |
| C23 | N22 | C10 | C09 | 179.6° | 179.9° |
| N22 | C23 | H232 | H231 | 120.0° | 120.0° |
| N22 | C23 | H232 | H233 | 120.0° | 120.0° |
| N22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C14 | N15 | C16 | H151 | 180.0° | 179.9° |
| C14 | N15 | C16 | C18 | 179.3° | 174.7° |
| N15 | C14 | C13 | C20 | 179.7° | 180.0° |
| N15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C14 | N15 | C16 | O17 | 0.5° | 5.3° |
| N15 | C14 | C20 | C21 | 180.0° | 180.0° |
| N15 | C14 | C13 | H131 | 0.0° | 0.3° |
| N15 | C14 | C20 | H201 | 0.0° | 0.3° |
| N15 | C16 | C18 | O17 | 179.8° | 180.0° |
| N15 | C16 | C18 | C19 | 176.8° | 180.0° |
| C16 | N15 | C14 | C13 | 126.6° | 33.4° |
| C16 | N15 | C14 | C20 | 53.8° | 146.5° |
| N15 | C16 | C18 | H1 | 3.2° | 0.0° |
| C16 | C18 | C19 | H1 | 180.0° | 180.0° |
| C16 | C18 | C19 | H191 | 180.0° | 0.0° |
| C16 | C18 | C19 | H192 | 0.0° | 180.0° |
| C18 | C16 | N15 | H151 | 0.7° | 5.2° |
| C19 | C18 | C16 | O17 | 3.0° | 0.0° |
| C18 | C19 | H191 | H192 | 180.0° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C14 | C20 | C21 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C20 | H201 | 179.7° | 179.8° |
| C14 | C13 | C12 | H121 | 179.9° | 179.7° |
| C13 | C14 | N15 | H151 | 53.5° | 146.5° |
| C20 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C20 | C21 | H201 | 180.0° | 179.7° |
| C14 | C20 | C21 | C11 | 0.2° | 0.3° |
| C20 | C14 | C13 | H131 | 179.6° | 179.7° |
| C14 | C20 | C21 | H211 | 179.8° | 179.7° |
| C20 | C14 | N15 | H151 | 126.2° | 33.5° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C21 | 0.6° | 0.5° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| O17 | C16 | C18 | H1 | 177.0° | 180.0° |
| O17 | C16 | N15 | H151 | 179.5° | 174.8° |
| C20 | C21 | C11 | C12 | 0.7° | 0.5° |
| C20 | C21 | C11 | H211 | 180.0° | 180.0° |
| C20 | C21 | C11 | C10 | 179.7° | 180.0° |
| C12 | C11 | C10 | N22 | 66.2° | 134.8° |
| C12 | C11 | C21 | C10 | 179.0° | 179.5° |
| C12 | C11 | C10 | C09 | 115.8° | 45.5° |
| C11 | C12 | C13 | H131 | 179.9° | 179.9° |
| C12 | C11 | C21 | H211 | 179.3° | 179.5° |
| C24 | N22 | C10 | C11 | 179.5° | 179.8° |
| N22 | C24 | N25 | C30 | 179.4° | 179.6° |
| N22 | C24 | N25 | C26 | 179.8° | 179.6° |
| C24 | N22 | C10 | C09 | 1.0° | 0.4° |
| N22 | C24 | C30 | C09 | 0.2° | 0.3° |
| N22 | C24 | C30 | C28 | 179.8° | 179.9° |
| C24 | N22 | C23 | H232 | 180.0° | 89.9° |
| C24 | N22 | C23 | H231 | 60.0° | 150.0° |
| C24 | N22 | C23 | H233 | 60.0° | 30.1° |
| N22 | C10 | C11 | C21 | 112.8° | 44.7° |
| N22 | C10 | C11 | C09 | 178.0° | 179.7° |
| C10 | N22 | C24 | N25 | 179.7° | 179.9° |
| C10 | N22 | C24 | C30 | 0.8° | 0.4° |
| N22 | C10 | C09 | C30 | 0.7° | 0.3° |
| N22 | C10 | C09 | C06 | 179.9° | 179.7° |
| C10 | N22 | C23 | H232 | 0.5° | 89.5° |
| C10 | N22 | C23 | H231 | 119.5° | 30.5° |
| C10 | N22 | C23 | H233 | 120.5° | 150.5° |
| C21 | C11 | C10 | C09 | 65.2° | 135.0° |
| C11 | C21 | C20 | H201 | 179.8° | 180.0° |
| C21 | C11 | C12 | H121 | 179.4° | 179.5° |
| C11 | C10 | C09 | C30 | 179.2° | 180.0° |
| C11 | C10 | C09 | C06 | 1.4° | 0.0° |
| C10 | C11 | C21 | H211 | 0.3° | 0.0° |
| C10 | C11 | C12 | H121 | 0.4° | 0.0° |
| C24 | N25 | C26 | N27 | 0.1° | 0.6° |
| N25 | C24 | C30 | C09 | 179.8° | 180.0° |
| N25 | C24 | C30 | C28 | 0.2° | 0.2° |
| C24 | N25 | C26 | H261 | 179.9° | 179.7° |
| C26 | N25 | C24 | C30 | 0.4° | 0.0° |
| N25 | C26 | N27 | H261 | 180.0° | 179.1° |
| N25 | C26 | N27 | C28 | 0.5° | 0.9° |
| C24 | C30 | C09 | C10 | 0.4° | 0.0° |
| C24 | C30 | C09 | C28 | 179.9° | 179.8° |
| C24 | C30 | C09 | C06 | 179.8° | 180.0° |
| C24 | C30 | C28 | N27 | 0.4° | 0.1° |
| C24 | C30 | C28 | N29 | 179.9° | 180.0° |
| C10 | C09 | C30 | C06 | 179.4° | 180.0° |
| C10 | C09 | C30 | C28 | 179.7° | 179.8° |
| C10 | C09 | C06 | C05 | 72.7° | 115.0° |
| C10 | C09 | C06 | C07 | 107.5° | 65.0° |
| C26 | N27 | C28 | C30 | 0.7° | 0.6° |
| C26 | N27 | C28 | N29 | 179.8° | 179.5° |
| C09 | C30 | C28 | N27 | 179.7° | 179.7° |
| C09 | C30 | C28 | N29 | 0.2° | 0.2° |
| C30 | C09 | C06 | C05 | 107.9° | 65.0° |
| C30 | C09 | C06 | C07 | 71.9° | 115.0° |
| C06 | C09 | C30 | C28 | 0.3° | 0.2° |
| C09 | C06 | C05 | C07 | 179.9° | 180.0° |
| C09 | C06 | C05 | C04 | 179.8° | 180.0° |
| C09 | C06 | C07 | C08 | 179.6° | 179.8° |
| C09 | C06 | C05 | H051 | 0.1° | 0.0° |
| C09 | C06 | C07 | H071 | 0.4° | 0.1° |
| C30 | C28 | N27 | N29 | 179.5° | 179.9° |
| C30 | C28 | N29 | H291 | 179.6° | 0.1° |
| C30 | C28 | N29 | H292 | 59.5° | 180.0° |
| C28 | N27 | C26 | H261 | 179.5° | 180.0° |
| N27 | C28 | N29 | H291 | 0.0° | 180.0° |
| N27 | C28 | N29 | H292 | 120.0° | 0.1° |
| C28 | N29 | H291 | H292 | 120.0° | 179.9° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.2° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.4° | 179.9° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C03 | 0.7° | 0.5° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C07 | C08 | H081 | 179.3° | 180.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.4° | 0.2° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C07 | C08 | C03 | C04 | 0.6° | 0.5° |
| C07 | C08 | C03 | H081 | 180.0° | 179.5° |
| C07 | C08 | C03 | O02 | 179.4° | 179.7° |
| C04 | C03 | C08 | O02 | 180.0° | 179.8° |
| C04 | C03 | O02 | C01 | 168.1° | 180.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C03 | C08 | H081 | 179.4° | 180.0° |
| C08 | C03 | O02 | C01 | 12.0° | 0.2° |
| C08 | C03 | C04 | H041 | 179.6° | 179.8° |
| C03 | C08 | C07 | H071 | 179.3° | 179.7° |
| C03 | O02 | C01 | H011 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 0.4° | 0.0° |
| O02 | C03 | C08 | H081 | 0.6° | 0.2° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.7° | 0.2° |
| H1 | C18 | C19 | H191 | 0.0° | 180.0° |
| H1 | C18 | C19 | H192 | 180.0° | 0.0° |
| H232 | C23 | H231 | H233 | 120.0° | 120.0° |
