MWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.21Å | 1.25Å | |
| O27 | C25 | sing | 1.34Å | 1.25Å | |
| C25 | C24 | sing | 1.51Å | 1.60Å | |
| C01 | C06 | sing | 1.55Å | 1.54Å | |
| C01 | C02 | sing | 1.55Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.59Å | |
| C06 | N05 | sing | 1.47Å | 1.47Å | |
| C24 | C02 | sing | 1.53Å | 1.51Å | |
| C07 | O08 | sing | 1.43Å | 1.43Å | |
| C02 | C03 | sing | 1.51Å | 1.48Å | |
| N05 | C03 | sing | 1.34Å | 1.40Å | |
| O08 | C09 | sing | 1.36Å | 1.37Å | |
| C03 | O04 | doub | 1.21Å | 1.24Å | |
| C09 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.54Å | |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N22 | C21 | doub | 1.30Å | 1.31Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.52Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | N23 | sing | 1.38Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| N05 | H17 | sing | 0.97Å | 1.00Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| O27 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | O27 | 125.7° | 120.0° |
| O26 | C25 | C24 | 117.5° | 120.0° |
| O27 | C25 | C24 | 116.8° | 120.0° |
| C25 | O27 | H21 | 109.5° | 117.0° |
| C25 | C24 | C02 | 116.4° | 109.5° |
| C25 | C24 | H15 | 107.7° | 109.5° |
| C25 | C24 | H16 | 107.7° | 109.5° |
| C06 | C01 | C02 | 109.2° | 101.7° |
| C01 | C06 | C07 | 112.8° | 110.3° |
| C01 | C06 | N05 | 102.1° | 105.5° |
| C06 | C01 | H1 | 109.6° | 111.0° |
| C06 | C01 | H2 | 109.5° | 111.0° |
| C01 | C06 | H4 | 110.2° | 110.2° |
| C01 | C02 | C24 | 121.6° | 110.5° |
| C01 | C02 | C03 | 100.1° | 104.2° |
| C02 | C01 | H1 | 109.5° | 111.0° |
| C02 | C01 | H2 | 109.5° | 110.9° |
| C01 | C02 | H3 | 106.8° | 110.5° |
| C07 | C06 | N05 | 110.9° | 110.3° |
| C06 | C07 | O08 | 116.1° | 109.5° |
| C07 | C06 | H4 | 109.5° | 110.2° |
| C06 | C07 | H5 | 107.8° | 109.5° |
| C06 | C07 | H6 | 107.8° | 109.5° |
| C06 | N05 | C03 | 110.8° | 111.3° |
| N05 | C06 | H4 | 111.2° | 110.3° |
| C06 | N05 | H17 | 124.6° | 124.3° |
| C24 | C02 | C03 | 112.6° | 110.5° |
| C24 | C02 | H3 | 107.2° | 110.5° |
| C02 | C24 | H15 | 107.7° | 109.4° |
| C02 | C24 | H16 | 107.7° | 109.4° |
| C07 | O08 | C09 | 119.3° | 117.0° |
| O08 | C07 | H5 | 107.8° | 109.5° |
| O08 | C07 | H6 | 107.8° | 109.4° |
| C02 | C03 | N05 | 113.6° | 110.1° |
| C02 | C03 | O04 | 125.0° | 125.0° |
| C03 | C02 | H3 | 107.6° | 110.5° |
| N05 | C03 | O04 | 121.4° | 124.9° |
| C03 | N05 | H17 | 124.6° | 124.4° |
| O08 | C09 | C14 | 122.7° | 119.9° |
| O08 | C09 | C10 | 124.3° | 119.9° |
| C14 | C09 | C10 | 113.0° | 120.1° |
| C09 | C14 | C13 | 122.3° | 120.1° |
| C09 | C14 | H10 | 118.9° | 120.0° |
| C09 | C10 | C11 | 123.9° | 120.1° |
| C09 | C10 | H7 | 118.1° | 120.0° |
| C14 | C13 | C12 | 125.8° | 119.9° |
| C14 | C13 | H9 | 117.1° | 120.0° |
| C13 | C14 | H10 | 118.8° | 120.0° |
| C10 | C11 | C12 | 124.6° | 119.9° |
| C11 | C10 | H7 | 118.1° | 120.0° |
| C10 | C11 | H8 | 117.7° | 120.0° |
| C13 | C12 | C11 | 110.5° | 119.9° |
| C13 | C12 | C15 | 125.6° | 120.1° |
| C12 | C13 | H9 | 117.1° | 120.1° |
| C11 | C12 | C15 | 123.9° | 120.0° |
| C12 | C11 | H8 | 117.7° | 120.1° |
| C19 | C20 | C15 | 122.6° | 120.0° |
| C20 | C19 | C18 | 124.0° | 120.0° |
| C20 | C19 | H13 | 118.0° | 120.0° |
| C19 | C20 | H14 | 118.7° | 119.9° |
| C20 | C15 | C12 | 123.5° | 120.0° |
| C20 | C15 | C16 | 112.3° | 120.0° |
| C15 | C20 | H14 | 118.7° | 120.1° |
| C12 | C15 | C16 | 124.2° | 120.0° |
| C19 | C18 | C21 | 123.6° | 120.0° |
| C19 | C18 | C17 | 114.6° | 120.0° |
| C18 | C19 | H13 | 118.0° | 120.0° |
| N22 | C21 | C18 | 124.0° | 120.0° |
| N22 | C21 | N23 | 114.5° | 120.0° |
| C21 | N22 | H18 | 112.0° | 120.0° |
| C15 | C16 | C17 | 125.5° | 120.0° |
| C15 | C16 | H11 | 117.2° | 120.0° |
| C21 | C18 | C17 | 121.9° | 120.0° |
| C18 | C21 | N23 | 121.5° | 120.0° |
| C18 | C17 | C16 | 121.0° | 119.9° |
| C18 | C17 | H12 | 119.5° | 120.0° |
| C17 | C16 | H11 | 117.2° | 120.0° |
| C16 | C17 | H12 | 119.5° | 120.0° |
| C21 | N23 | H19 | 120.0° | 120.0° |
| C21 | N23 | H20 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.5° | 110.9° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H19 | N23 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | O27 | C24 | 179.8° | 179.9° |
| O26 | C25 | C24 | C02 | 115.0° | 0.0° |
| O26 | C25 | C24 | H15 | 124.0° | 120.0° |
| O26 | C25 | C24 | H16 | 6.0° | 119.9° |
| O26 | C25 | O27 | H21 | 0.0° | 0.0° |
| O27 | C25 | C24 | C02 | 64.8° | 180.0° |
| O27 | C25 | C24 | H15 | 56.2° | 60.0° |
| O27 | C25 | C24 | H16 | 174.2° | 60.0° |
| C25 | C24 | C02 | C01 | 10.1° | 175.0° |
| C25 | C24 | C02 | H15 | 121.0° | 120.1° |
| C25 | C24 | C02 | H16 | 121.0° | 120.0° |
| C25 | C24 | C02 | C03 | 128.8° | 70.2° |
| C25 | C24 | C02 | H3 | 113.1° | 52.4° |
| C25 | C24 | H15 | H16 | 116.9° | 120.0° |
| C24 | C25 | O27 | H21 | 179.8° | 180.0° |
| C06 | C01 | C02 | H1 | 120.0° | 118.1° |
| C06 | C01 | C02 | H2 | 120.0° | 118.1° |
| C01 | C06 | C07 | N05 | 113.8° | 116.1° |
| C01 | C06 | C07 | H4 | 123.1° | 121.9° |
| C01 | C06 | N05 | H4 | 117.5° | 119.0° |
| C06 | C01 | C02 | C24 | 105.1° | 143.5° |
| C01 | C06 | C07 | O08 | 73.7° | 175.0° |
| C06 | C01 | C02 | C03 | 19.5° | 24.9° |
| C01 | C06 | N05 | C03 | 12.0° | 17.1° |
| C06 | C01 | H1 | H2 | 120.1° | 123.8° |
| C06 | C01 | C02 | H3 | 131.5° | 93.8° |
| C01 | C06 | C07 | H5 | 165.3° | 54.9° |
| C01 | C06 | C07 | H6 | 47.2° | 65.1° |
| C01 | C06 | N05 | H17 | 168.0° | 162.9° |
| C02 | C01 | C06 | C07 | 138.9° | 93.6° |
| C02 | C01 | C06 | N05 | 19.8° | 25.5° |
| C01 | C02 | C24 | C03 | 118.7° | 114.8° |
| C01 | C02 | C24 | H3 | 123.1° | 122.6° |
| C01 | C02 | C03 | H3 | 111.4° | 118.7° |
| C01 | C02 | C03 | N05 | 12.3° | 16.3° |
| C01 | C02 | C03 | O04 | 167.9° | 163.8° |
| C02 | C01 | H1 | H2 | 120.1° | 123.8° |
| C02 | C01 | C06 | H4 | 98.4° | 144.5° |
| C01 | C02 | C24 | H15 | 131.0° | 55.0° |
| C01 | C02 | C24 | H16 | 110.9° | 65.0° |
| C07 | C06 | N05 | H4 | 122.1° | 122.0° |
| C06 | C07 | O08 | H5 | 121.0° | 120.1° |
| C06 | C07 | O08 | H6 | 121.0° | 120.0° |
| C07 | C06 | N05 | C03 | 132.4° | 102.0° |
| C06 | C07 | O08 | C09 | 171.9° | 180.0° |
| C07 | C06 | C01 | H1 | 18.9° | 148.3° |
| C07 | C06 | C01 | H2 | 101.2° | 24.4° |
| C06 | C07 | H5 | H6 | 117.0° | 120.0° |
| C07 | C06 | N05 | H17 | 47.5° | 78.1° |
| N05 | C06 | C07 | O08 | 40.1° | 68.9° |
| C06 | N05 | C03 | C02 | 0.3° | 0.4° |
| C06 | N05 | C03 | H17 | 180.0° | 179.9° |
| C06 | N05 | C03 | O04 | 179.9° | 179.5° |
| N05 | C06 | C01 | H1 | 100.2° | 92.7° |
| N05 | C06 | C01 | H2 | 139.7° | 143.5° |
| N05 | C06 | C07 | H5 | 80.9° | 171.0° |
| N05 | C06 | C07 | H6 | 161.1° | 51.0° |
| C24 | C02 | C03 | H3 | 117.9° | 122.6° |
| C24 | C02 | C03 | N05 | 118.3° | 135.0° |
| C24 | C02 | C03 | O04 | 61.4° | 45.1° |
| C24 | C02 | C01 | H1 | 134.9° | 25.4° |
| C24 | C02 | C01 | H2 | 14.8° | 98.4° |
| C02 | C24 | H15 | H16 | 116.8° | 119.9° |
| C07 | O08 | C09 | C14 | 103.2° | 180.0° |
| C07 | O08 | C09 | C10 | 77.0° | 0.3° |
| O08 | C07 | C06 | H4 | 163.1° | 53.1° |
| O08 | C07 | H5 | H6 | 117.0° | 119.9° |
| C02 | C03 | N05 | O04 | 179.8° | 179.9° |
| C03 | C02 | C01 | H1 | 100.4° | 93.3° |
| C03 | C02 | C01 | H2 | 139.5° | 142.9° |
| C03 | C02 | C24 | H15 | 110.2° | 169.7° |
| C03 | C02 | C24 | H16 | 7.8° | 49.8° |
| C02 | C03 | N05 | H17 | 179.7° | 179.5° |
| N05 | C03 | C02 | H3 | 123.7° | 102.4° |
| C03 | N05 | C06 | H4 | 105.5° | 136.0° |
| O08 | C09 | C14 | C10 | 179.8° | 179.7° |
| O08 | C09 | C14 | C13 | 179.8° | 179.7° |
| O08 | C09 | C10 | C11 | 179.9° | 179.7° |
| C09 | O08 | C07 | H5 | 50.9° | 60.0° |
| C09 | O08 | C07 | H6 | 67.2° | 60.0° |
| O08 | C09 | C10 | H7 | 0.1° | 0.3° |
| O08 | C09 | C14 | H10 | 0.2° | 0.3° |
| O04 | C03 | C02 | H3 | 56.5° | 77.5° |
| O04 | C03 | N05 | H17 | 0.1° | 0.5° |
| C09 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C09 | C10 | H7 | 179.9° | 180.0° |
| C09 | C14 | C13 | H9 | 180.0° | 179.9° |
| C10 | C09 | C14 | C13 | 0.0° | 0.0° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C09 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C09 | C14 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C15 | 180.0° | 179.9° |
| C13 | C12 | C15 | C20 | 23.0° | 179.8° |
| C13 | C12 | C15 | C16 | 157.2° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C11 | C12 | C15 | C20 | 157.0° | 0.3° |
| C11 | C12 | C15 | C16 | 22.8° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C19 | C20 | C15 | H14 | 180.0° | 179.5° |
| C19 | C20 | C15 | C12 | 180.0° | 179.8° |
| C20 | C19 | C18 | H13 | 180.0° | 179.7° |
| C19 | C20 | C15 | C16 | 0.2° | 0.5° |
| C20 | C19 | C18 | C21 | 179.6° | 179.8° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C20 | C15 | C12 | C16 | 179.8° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C20 | C15 | C16 | C17 | 0.0° | 0.2° |
| C20 | C15 | C16 | H11 | 180.0° | 179.8° |
| C15 | C20 | C19 | H13 | 179.9° | 179.8° |
| C12 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | C12 | C11 | H8 | 0.0° | 0.0° |
| C15 | C12 | C13 | H9 | 0.1° | 0.1° |
| C12 | C15 | C16 | H11 | 0.2° | 0.0° |
| C12 | C15 | C20 | H14 | 0.0° | 0.2° |
| C19 | C18 | C21 | N22 | 72.7° | 180.0° |
| C19 | C18 | C21 | C17 | 179.3° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C21 | N23 | 107.5° | 0.0° |
| C19 | C18 | C17 | H12 | 179.6° | 180.0° |
| C18 | C19 | C20 | H14 | 179.9° | 180.0° |
| N22 | C21 | C18 | N23 | 179.8° | 179.9° |
| N22 | C21 | C18 | C17 | 106.5° | 0.1° |
| N22 | C21 | N23 | H19 | 179.8° | 179.9° |
| N22 | C21 | N23 | H20 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H12 | 179.7° | 180.0° |
| C16 | C15 | C20 | H14 | 179.8° | 180.0° |
| C21 | C18 | C17 | C16 | 179.8° | 180.0° |
| C21 | C18 | C17 | H12 | 0.2° | 0.0° |
| C21 | C18 | C19 | H13 | 0.5° | 0.0° |
| C18 | C21 | N22 | H18 | 179.8° | 180.0° |
| C18 | C21 | N23 | H19 | 0.0° | 0.0° |
| C18 | C21 | N23 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C17 | C18 | C21 | N23 | 73.2° | 180.0° |
| C18 | C17 | C16 | H11 | 179.7° | 180.0° |
| C17 | C18 | C19 | H13 | 179.8° | 180.0° |
| N23 | C21 | N22 | H18 | 0.0° | 0.1° |
| C21 | N23 | H19 | H20 | 180.0° | 179.9° |
| H1 | C01 | C02 | H3 | 11.6° | 148.0° |
| H1 | C01 | C06 | H4 | 141.6° | 26.4° |
| H2 | C01 | C02 | H3 | 108.5° | 24.2° |
| H2 | C01 | C06 | H4 | 21.5° | 97.4° |
| H3 | C02 | C24 | H15 | 7.9° | 67.7° |
| H3 | C02 | C24 | H16 | 125.9° | 172.4° |
| H4 | C06 | C07 | H5 | 42.2° | 66.9° |
| H4 | C06 | C07 | H6 | 75.9° | 173.0° |
| H4 | C06 | N05 | H17 | 74.5° | 43.9° |
| H7 | C10 | C11 | H8 | 0.1° | 0.0° |
| H9 | C13 | C14 | H10 | 0.0° | 0.1° |
| H11 | C16 | C17 | H12 | 0.3° | 0.0° |
| H13 | C19 | C20 | H14 | 0.1° | 0.2° |
