XWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.51Å | 1.55Å | |
| C32 | N19 | sing | 1.46Å | 1.49Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.35Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| N19 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| N31 | C27 | sing | 1.40Å | 1.45Å | |
| C27 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C21 | sing | 1.48Å | 1.56Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.47Å | Aromatic |
| C18 | C22 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C23 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.54Å | |
| C13 | N12 | sing | 1.35Å | 1.47Å | |
| C13 | O14 | doub | 1.22Å | 1.17Å | |
| N12 | C07 | sing | 1.40Å | 1.46Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.46Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.49Å | |
| C05 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C09 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.16Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C30 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| N04 | H22 | sing | 0.97Å | 1.00Å | |
| N12 | H23 | sing | 0.97Å | 1.00Å | |
| N31 | H24 | sing | 0.97Å | 1.00Å | |
| N31 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C29 | C28 | 118.5° | 120.0° |
| C30 | C29 | C24 | 121.8° | 120.0° |
| C29 | C30 | H5 | 109.5° | 109.5° |
| C29 | C30 | H6 | 109.5° | 109.5° |
| C29 | C30 | H7 | 109.4° | 109.5° |
| C32 | N19 | N20 | 124.8° | 125.3° |
| C32 | N19 | C18 | 124.8° | 125.3° |
| N19 | C32 | H19 | 109.5° | 109.5° |
| N19 | C32 | H20 | 109.5° | 109.5° |
| N19 | C32 | H21 | 109.4° | 109.5° |
| C29 | C28 | C27 | 119.9° | 120.1° |
| C28 | C29 | C24 | 119.7° | 119.9° |
| C29 | C28 | H18 | 120.0° | 120.0° |
| C28 | C27 | N31 | 120.1° | 120.0° |
| C28 | C27 | C26 | 120.5° | 120.1° |
| C27 | C28 | H18 | 120.1° | 120.0° |
| C29 | C24 | C21 | 121.1° | 120.1° |
| C29 | C24 | C25 | 120.4° | 119.9° |
| N19 | N20 | C21 | 110.1° | 110.0° |
| N20 | N19 | C18 | 110.4° | 109.4° |
| N20 | C21 | C24 | 125.4° | 126.3° |
| N20 | C21 | C22 | 108.1° | 107.4° |
| N19 | C18 | C22 | 107.4° | 106.8° |
| N19 | C18 | C17 | 131.7° | 133.5° |
| N31 | C27 | C26 | 119.5° | 119.9° |
| C27 | N31 | H24 | 109.5° | 120.0° |
| C27 | N31 | H25 | 109.5° | 120.0° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C27 | C26 | H17 | 120.0° | 119.9° |
| C21 | C24 | C25 | 118.5° | 120.0° |
| C24 | C21 | C22 | 126.5° | 126.3° |
| C24 | C25 | C26 | 119.5° | 120.0° |
| C24 | C25 | H4 | 120.3° | 120.1° |
| C21 | C22 | C18 | 104.0° | 106.3° |
| C21 | C22 | C23 | 135.9° | 133.8° |
| C22 | C18 | C17 | 120.9° | 119.7° |
| C18 | C22 | C23 | 120.1° | 119.9° |
| C18 | C17 | C16 | 120.1° | 120.2° |
| C18 | C17 | H15 | 120.0° | 119.8° |
| C26 | C25 | H4 | 120.2° | 120.0° |
| C25 | C26 | H17 | 119.9° | 120.0° |
| C22 | C23 | C15 | 117.7° | 119.4° |
| C22 | C23 | H16 | 121.2° | 120.2° |
| C17 | C16 | C15 | 118.7° | 120.7° |
| C17 | C16 | H14 | 120.7° | 119.6° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| C23 | C15 | C16 | 122.5° | 120.1° |
| C23 | C15 | C13 | 118.7° | 119.9° |
| C15 | C23 | H16 | 121.1° | 120.3° |
| C16 | C15 | C13 | 118.7° | 120.0° |
| C15 | C16 | H14 | 120.7° | 119.7° |
| C15 | C13 | N12 | 116.0° | 120.0° |
| C15 | C13 | O14 | 120.1° | 120.0° |
| N12 | C13 | O14 | 123.7° | 120.0° |
| C13 | N12 | C07 | 122.5° | 120.0° |
| C13 | N12 | H23 | 118.8° | 119.9° |
| N12 | C07 | C06 | 114.9° | 120.0° |
| N12 | C07 | C08 | 123.2° | 120.1° |
| C07 | N12 | H23 | 118.7° | 120.1° |
| C06 | C07 | C08 | 121.8° | 119.9° |
| C07 | C06 | C05 | 118.5° | 119.8° |
| C07 | C06 | H11 | 120.7° | 120.1° |
| C07 | C08 | C09 | 118.4° | 120.1° |
| C07 | C08 | H12 | 120.8° | 120.0° |
| C06 | C05 | N04 | 117.5° | 120.0° |
| C06 | C05 | C10 | 120.8° | 120.0° |
| C05 | C06 | H11 | 120.7° | 120.1° |
| C08 | C09 | C10 | 120.5° | 120.2° |
| C09 | C08 | H12 | 120.8° | 120.0° |
| C08 | C09 | H13 | 119.8° | 119.9° |
| N04 | C05 | C10 | 121.7° | 120.0° |
| C05 | N04 | C02 | 121.2° | 120.0° |
| C05 | N04 | H22 | 119.4° | 120.0° |
| C05 | C10 | C09 | 120.0° | 120.1° |
| C05 | C10 | C11 | 121.0° | 120.0° |
| N04 | C02 | C01 | 116.5° | 120.0° |
| N04 | C02 | O03 | 119.3° | 120.0° |
| C02 | N04 | H22 | 119.4° | 120.0° |
| C09 | C10 | C11 | 119.0° | 120.0° |
| C10 | C09 | H13 | 119.8° | 119.9° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C01 | C02 | O03 | 124.2° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C30 | H6 | 109.5° | 109.4° |
| H5 | C30 | H7 | 109.5° | 109.4° |
| H6 | C30 | H7 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.5° |
| H19 | C32 | H21 | 109.4° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.4° |
| H24 | N31 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C29 | C28 | C24 | 179.2° | 180.0° |
| C30 | C29 | C28 | C27 | 179.6° | 180.0° |
| C30 | C29 | C24 | C21 | 1.0° | 0.0° |
| C30 | C29 | C24 | C25 | 179.7° | 179.7° |
| C29 | C30 | H5 | H6 | 120.0° | 120.0° |
| C29 | C30 | H5 | H7 | 120.0° | 120.1° |
| C29 | C30 | H6 | H7 | 120.0° | 120.1° |
| C30 | C29 | C28 | H18 | 0.4° | 0.0° |
| C32 | N19 | N20 | C18 | 180.0° | 179.7° |
| C32 | N19 | N20 | C21 | 179.2° | 180.0° |
| C32 | N19 | C18 | C22 | 179.8° | 179.7° |
| C32 | N19 | C18 | C17 | 0.5° | 0.0° |
| N19 | C32 | H19 | H20 | 120.0° | 120.0° |
| N19 | C32 | H19 | H21 | 120.0° | 120.0° |
| N19 | C32 | H20 | H21 | 120.0° | 120.0° |
| C29 | C28 | C27 | H18 | 180.0° | 179.9° |
| C29 | C28 | C27 | N31 | 179.6° | 180.0° |
| C29 | C28 | C27 | C26 | 0.2° | 0.3° |
| C28 | C29 | C24 | C21 | 179.8° | 180.0° |
| C28 | C29 | C24 | C25 | 0.6° | 0.2° |
| C28 | C29 | C30 | H5 | 89.6° | 90.0° |
| C28 | C29 | C30 | H6 | 150.4° | 30.0° |
| C28 | C29 | C30 | H7 | 30.4° | 150.0° |
| C27 | C28 | C29 | C24 | 0.4° | 0.1° |
| C28 | C27 | N31 | C26 | 179.4° | 179.7° |
| C28 | C27 | C26 | C25 | 0.7° | 0.3° |
| C28 | C27 | C26 | H17 | 179.3° | 179.7° |
| C28 | C27 | N31 | H24 | 180.0° | 179.7° |
| C28 | C27 | N31 | H25 | 60.0° | 0.3° |
| C29 | C24 | C21 | N20 | 41.1° | 49.8° |
| C29 | C24 | C21 | C25 | 179.3° | 179.7° |
| C29 | C24 | C21 | C22 | 140.1° | 129.7° |
| C29 | C24 | C25 | C26 | 0.1° | 0.3° |
| C29 | C24 | C25 | H4 | 179.9° | 179.7° |
| C24 | C29 | C30 | H5 | 89.6° | 90.0° |
| C24 | C29 | C30 | H6 | 30.5° | 150.0° |
| C24 | C29 | C30 | H7 | 150.5° | 30.0° |
| C24 | C29 | C28 | H18 | 179.6° | 180.0° |
| N19 | N20 | C21 | C24 | 179.9° | 180.0° |
| N19 | N20 | C21 | C22 | 1.0° | 0.4° |
| N20 | N19 | C18 | C22 | 0.2° | 0.0° |
| N20 | N19 | C18 | C17 | 179.5° | 179.7° |
| N20 | N19 | C32 | H19 | 0.0° | 89.9° |
| N20 | N19 | C32 | H20 | 120.0° | 150.0° |
| N20 | N19 | C32 | H21 | 120.0° | 30.1° |
| C21 | N20 | N19 | C18 | 0.8° | 0.3° |
| N20 | C21 | C24 | C22 | 178.8° | 179.5° |
| N20 | C21 | C24 | C25 | 138.2° | 130.5° |
| N20 | C21 | C22 | C18 | 0.8° | 0.4° |
| N20 | C21 | C22 | C23 | 179.5° | 179.6° |
| N19 | C18 | C22 | C21 | 0.3° | 0.2° |
| N19 | C18 | C22 | C17 | 179.7° | 179.8° |
| N19 | C18 | C22 | C23 | 179.9° | 179.8° |
| N19 | C18 | C17 | C16 | 179.2° | 179.7° |
| N19 | C18 | C17 | H15 | 0.8° | 0.3° |
| C18 | N19 | C32 | H19 | 180.0° | 89.7° |
| C18 | N19 | C32 | H20 | 60.0° | 30.4° |
| C18 | N19 | C32 | H21 | 60.0° | 150.3° |
| N31 | C27 | C26 | C25 | 179.9° | 180.0° |
| N31 | C27 | C26 | H17 | 0.0° | 0.0° |
| N31 | C27 | C28 | H18 | 0.5° | 0.0° |
| C27 | N31 | H24 | H25 | 120.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C27 | C26 | C25 | H17 | 180.0° | 180.0° |
| C27 | C26 | C25 | H4 | 179.4° | 180.0° |
| C26 | C27 | C28 | H18 | 179.8° | 179.7° |
| C26 | C27 | N31 | H24 | 0.6° | 0.0° |
| C26 | C27 | N31 | H25 | 120.6° | 180.0° |
| C24 | C21 | C22 | C18 | 179.7° | 180.0° |
| C21 | C24 | C25 | C26 | 179.4° | 180.0° |
| C24 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C24 | C25 | H4 | 0.6° | 0.0° |
| C25 | C24 | C21 | C22 | 40.6° | 50.0° |
| C24 | C25 | C26 | H4 | 180.0° | 180.0° |
| C24 | C25 | C26 | H17 | 179.5° | 180.0° |
| C21 | C22 | C18 | C23 | 179.8° | 180.0° |
| C21 | C22 | C18 | C17 | 179.9° | 180.0° |
| C21 | C22 | C23 | C15 | 179.7° | 180.0° |
| C21 | C22 | C23 | H16 | 0.3° | 0.0° |
| C22 | C18 | C17 | C16 | 0.5° | 0.0° |
| C18 | C22 | C23 | C15 | 0.0° | 0.0° |
| C22 | C18 | C17 | H15 | 179.5° | 180.0° |
| C18 | C22 | C23 | H16 | 180.0° | 180.0° |
| C17 | C18 | C22 | C23 | 0.2° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.0° |
| C18 | C17 | C16 | H14 | 178.7° | 179.9° |
| C22 | C23 | C15 | H16 | 180.0° | 180.0° |
| C22 | C23 | C15 | C16 | 0.9° | 0.0° |
| C22 | C23 | C15 | C13 | 178.2° | 180.0° |
| C17 | C16 | C15 | C23 | 1.6° | 0.0° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C13 | 178.8° | 180.0° |
| C23 | C15 | C16 | C13 | 177.2° | 180.0° |
| C23 | C15 | C13 | N12 | 20.5° | 180.0° |
| C23 | C15 | C13 | O14 | 156.7° | 0.0° |
| C23 | C15 | C16 | H14 | 178.4° | 179.9° |
| C16 | C15 | C13 | N12 | 162.1° | 0.0° |
| C16 | C15 | C13 | O14 | 20.7° | 180.0° |
| C15 | C16 | C17 | H15 | 178.7° | 180.0° |
| C16 | C15 | C23 | H16 | 179.1° | 180.0° |
| C15 | C13 | N12 | O14 | 177.1° | 180.0° |
| C15 | C13 | N12 | C07 | 177.1° | 175.4° |
| C13 | C15 | C16 | H14 | 1.2° | 0.1° |
| C13 | C15 | C23 | H16 | 1.9° | 0.0° |
| C15 | C13 | N12 | H23 | 3.0° | 4.6° |
| C13 | N12 | C07 | H23 | 180.0° | 179.9° |
| C13 | N12 | C07 | C06 | 141.9° | 144.9° |
| C13 | N12 | C07 | C08 | 35.4° | 35.2° |
| O14 | C13 | N12 | C07 | 0.0° | 4.5° |
| O14 | C13 | N12 | H23 | 179.9° | 175.4° |
| N12 | C07 | C06 | C08 | 177.4° | 179.9° |
| N12 | C07 | C06 | C05 | 179.6° | 180.0° |
| N12 | C07 | C08 | C09 | 179.0° | 180.0° |
| N12 | C07 | C06 | H11 | 0.4° | 0.1° |
| N12 | C07 | C08 | H12 | 1.0° | 0.1° |
| C07 | C06 | C05 | H11 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.8° | 0.1° |
| C07 | C06 | C05 | N04 | 178.2° | 180.0° |
| C07 | C06 | C05 | C10 | 1.3° | 0.2° |
| C06 | C07 | C08 | H12 | 178.2° | 180.0° |
| C06 | C07 | N12 | H23 | 38.1° | 35.1° |
| C08 | C07 | C06 | C05 | 2.2° | 0.1° |
| C07 | C08 | C09 | H12 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.5° | 0.2° |
| C08 | C07 | C06 | H11 | 177.8° | 180.0° |
| C07 | C08 | C09 | H13 | 179.5° | 180.0° |
| C08 | C07 | N12 | H23 | 144.5° | 144.7° |
| C06 | C05 | N04 | C10 | 179.5° | 179.8° |
| C06 | C05 | N04 | C02 | 110.0° | 25.6° |
| C06 | C05 | C10 | C09 | 0.0° | 0.5° |
| C06 | C05 | C10 | C11 | 179.8° | 179.8° |
| C06 | C05 | N04 | H22 | 70.0° | 154.4° |
| C08 | C09 | C10 | C05 | 0.4° | 0.5° |
| C08 | C09 | C10 | H13 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 179.4° | 179.8° |
| C05 | N04 | C02 | H22 | 180.0° | 180.0° |
| N04 | C05 | C10 | C09 | 179.5° | 179.7° |
| N04 | C05 | C10 | C11 | 0.3° | 0.0° |
| C05 | N04 | C02 | C01 | 179.2° | 176.0° |
| C05 | N04 | C02 | O03 | 0.6° | 3.9° |
| N04 | C05 | C06 | H11 | 1.8° | 0.1° |
| C10 | C05 | N04 | C02 | 70.5° | 154.1° |
| C05 | C10 | C09 | C11 | 179.8° | 179.7° |
| C05 | C10 | C11 | H1 | 90.1° | 90.0° |
| C05 | C10 | C11 | H2 | 149.9° | 150.0° |
| C05 | C10 | C11 | H3 | 29.9° | 30.1° |
| C10 | C05 | C06 | H11 | 178.7° | 179.7° |
| C05 | C10 | C09 | H13 | 179.6° | 179.7° |
| C10 | C05 | N04 | H22 | 109.5° | 25.9° |
| N04 | C02 | C01 | O03 | 179.8° | 180.0° |
| N04 | C02 | C01 | H8 | 179.8° | 90.0° |
| N04 | C02 | C01 | H9 | 59.8° | 29.9° |
| N04 | C02 | C01 | H10 | 60.2° | 150.0° |
| C09 | C10 | C11 | H1 | 90.1° | 89.7° |
| C09 | C10 | C11 | H2 | 29.9° | 30.2° |
| C09 | C10 | C11 | H3 | 149.9° | 150.2° |
| C10 | C09 | C08 | H12 | 179.5° | 179.7° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C10 | C09 | H13 | 0.6° | 0.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | N04 | H22 | 0.8° | 4.0° |
| O03 | C02 | C01 | H8 | 0.0° | 90.0° |
| O03 | C02 | C01 | H9 | 120.0° | 150.0° |
| O03 | C02 | C01 | H10 | 120.0° | 30.0° |
| O03 | C02 | N04 | H22 | 179.4° | 176.1° |
| H1 | C11 | H2 | H3 | 120.0° | 120.1° |
| H4 | C25 | C26 | H17 | 0.5° | 0.0° |
| H5 | C30 | H6 | H7 | 120.0° | 119.9° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H12 | C08 | C09 | H13 | 0.5° | 0.1° |
| H14 | C16 | C17 | H15 | 1.3° | 0.1° |
| H19 | C32 | H20 | H21 | 120.0° | 120.0° |
