MXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.34Å | 1.40Å | |
| O1 | C5 | sing | 1.34Å | 1.43Å | |
| C1 | C2 | sing | 1.41Å | 1.41Å | |
| C1 | C5 | doub | 1.35Å | 1.41Å | |
| N1 | C21 | sing | 1.39Å | 1.35Å | |
| N1 | C22 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | doub | 1.40Å | 1.45Å | |
| C2 | O2 | sing | 1.35Å | 1.39Å | |
| C3 | C4 | sing | 1.42Å | 1.42Å | |
| C3 | C6 | sing | 1.47Å | 1.59Å | |
| C4 | O3 | doub | 1.22Å | 1.22Å | |
| C5 | C17 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.46Å | 1.53Å | |
| C6 | O4 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | doub | 1.35Å | 1.42Å | |
| C7 | C15 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.46Å | 1.56Å | |
| C9 | C10 | doub | 1.34Å | 1.40Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C16 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.32Å | 1.38Å | |
| C22 | O5 | sing | 1.35Å | 1.28Å | |
| C22 | O6 | doub | 1.22Å | 1.29Å | |
| C23 | O5 | sing | 1.45Å | 1.38Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O1 | C5 | 121.2° | 121.5° |
| O1 | C4 | C3 | 121.2° | 119.9° |
| O1 | C4 | O3 | 119.8° | 120.1° |
| O1 | C5 | C1 | 118.4° | 121.7° |
| O1 | C5 | C17 | 119.0° | 119.1° |
| C2 | C1 | C5 | 120.9° | 120.0° |
| C1 | C2 | C3 | 121.0° | 118.5° |
| C1 | C2 | O2 | 119.0° | 120.7° |
| C2 | C1 | H1 | 119.5° | 120.1° |
| C1 | C5 | C17 | 122.5° | 119.2° |
| C5 | C1 | H1 | 119.5° | 120.0° |
| C21 | N1 | C22 | 124.3° | 120.0° |
| N1 | C21 | C20 | 121.3° | 120.0° |
| C21 | N1 | HN1 | 117.8° | 120.0° |
| N1 | C21 | H21 | 119.3° | 120.0° |
| N1 | C22 | O5 | 114.6° | 120.0° |
| N1 | C22 | O6 | 120.3° | 120.0° |
| C22 | N1 | HN1 | 117.8° | 120.0° |
| C3 | C2 | O2 | 120.0° | 120.7° |
| C2 | C3 | C4 | 117.2° | 118.4° |
| C2 | C3 | C6 | 115.7° | 120.8° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | C6 | 127.2° | 120.8° |
| C3 | C4 | O3 | 119.0° | 120.0° |
| C3 | C6 | C7 | 108.7° | 120.0° |
| C3 | C6 | O4 | 114.1° | 120.0° |
| C5 | C17 | C18 | 110.1° | 109.5° |
| C5 | C17 | H17 | 109.2° | 109.5° |
| C5 | C17 | H17A | 109.1° | 109.4° |
| C7 | C6 | O4 | 137.2° | 120.0° |
| C6 | C7 | C8 | 111.1° | 120.0° |
| C6 | C7 | C15 | 123.8° | 120.0° |
| C8 | C7 | C15 | 125.0° | 120.0° |
| C7 | C8 | C9 | 115.1° | 120.0° |
| C7 | C8 | H8 | 122.5° | 120.0° |
| C7 | C15 | H15 | 109.5° | 109.5° |
| C7 | C15 | H15A | 109.4° | 109.4° |
| C7 | C15 | H15B | 109.5° | 109.5° |
| C8 | C9 | C10 | 116.9° | 120.0° |
| C9 | C8 | H8 | 122.4° | 120.1° |
| C8 | C9 | H9 | 121.5° | 120.1° |
| C9 | C10 | C11 | 122.5° | 120.0° |
| C9 | C10 | C16 | 121.6° | 120.0° |
| C10 | C9 | H9 | 121.5° | 120.0° |
| C11 | C10 | C16 | 116.0° | 120.0° |
| C10 | C11 | C12 | 119.5° | 109.4° |
| C10 | C11 | H11 | 106.2° | 109.5° |
| C10 | C11 | H11A | 103.9° | 109.5° |
| C10 | C16 | H16 | 109.5° | 109.5° |
| C10 | C16 | H16A | 109.4° | 109.4° |
| C10 | C16 | H16B | 109.4° | 109.5° |
| C11 | C12 | C13 | 114.4° | 109.4° |
| C12 | C11 | H11 | 106.3° | 109.5° |
| C12 | C11 | H11A | 103.9° | 109.5° |
| C11 | C12 | H12 | 107.9° | 109.5° |
| C11 | C12 | H12A | 106.7° | 109.5° |
| C12 | C13 | C14 | 121.5° | 109.4° |
| C13 | C12 | H12 | 107.8° | 109.5° |
| C13 | C12 | H12A | 106.7° | 109.5° |
| C12 | C13 | H13 | 105.7° | 109.5° |
| C12 | C13 | H13A | 102.8° | 109.5° |
| C14 | C13 | H13 | 105.7° | 109.4° |
| C14 | C13 | H13A | 102.9° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C17 | C18 | C19 | 114.0° | 109.5° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.1° | 109.4° |
| C17 | C18 | H18 | 108.0° | 109.5° |
| C17 | C18 | H18A | 106.9° | 109.5° |
| C18 | C19 | C20 | 109.0° | 109.5° |
| C19 | C18 | H18 | 108.0° | 109.4° |
| C19 | C18 | H18A | 106.9° | 109.5° |
| C18 | C19 | H19 | 109.6° | 109.5° |
| C18 | C19 | H19A | 109.7° | 109.5° |
| C19 | C20 | C21 | 112.9° | 120.0° |
| C20 | C19 | H19 | 109.6° | 109.5° |
| C20 | C19 | H19A | 109.8° | 109.5° |
| C19 | C20 | H20 | 123.5° | 120.0° |
| C21 | C20 | H20 | 123.6° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| O5 | C22 | O6 | 125.1° | 119.9° |
| C22 | O5 | C23 | 122.9° | 117.0° |
| O5 | C23 | H23 | 109.5° | 109.5° |
| O5 | C23 | H23A | 109.5° | 109.5° |
| O5 | C23 | H23B | 109.4° | 109.5° |
| H11 | C11 | H11A | 117.7° | 109.5° |
| H12 | C12 | H12A | 113.4° | 109.5° |
| H13 | C13 | H13A | 119.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H17 | C17 | H17A | 110.0° | 109.5° |
| H18 | C18 | H18A | 113.1° | 109.5° |
| H19 | C19 | H19A | 109.1° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | O1 | C5 | C1 | 1.4° | 0.1° |
| O1 | C4 | C3 | C2 | 1.2° | 0.1° |
| O1 | C4 | C3 | O3 | 179.1° | 179.9° |
| O1 | C4 | C3 | C6 | 178.6° | 179.9° |
| C4 | O1 | C5 | C17 | 177.6° | 180.0° |
| O1 | C5 | C1 | C2 | 1.1° | 0.1° |
| O1 | C5 | C1 | C17 | 179.0° | 179.9° |
| C5 | O1 | C4 | C3 | 2.6° | 0.1° |
| C5 | O1 | C4 | O3 | 176.5° | 179.9° |
| O1 | C5 | C17 | C18 | 134.0° | 85.0° |
| O1 | C5 | C1 | H1 | 178.9° | 179.9° |
| O1 | C5 | C17 | H17 | 14.0° | 35.0° |
| O1 | C5 | C17 | H17A | 106.2° | 155.1° |
| C2 | C1 | C5 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | C6 | 178.8° | 180.0° |
| C2 | C1 | C5 | C17 | 179.9° | 180.0° |
| C1 | C2 | O2 | HO2 | 90.6° | 0.0° |
| C5 | C1 | C2 | C3 | 2.6° | 0.0° |
| C5 | C1 | C2 | O2 | 179.2° | 180.0° |
| C1 | C5 | C17 | C18 | 47.0° | 94.9° |
| C1 | C5 | C17 | H17 | 167.0° | 145.1° |
| C1 | C5 | C17 | H17A | 72.7° | 25.0° |
| C21 | N1 | C22 | HN1 | 180.0° | 180.0° |
| N1 | C21 | C20 | C19 | 179.8° | 180.0° |
| N1 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | N1 | C22 | O5 | 179.6° | 180.0° |
| C21 | N1 | C22 | O6 | 0.6° | 0.0° |
| N1 | C21 | C20 | H20 | 0.2° | 0.1° |
| C22 | N1 | C21 | C20 | 179.5° | 180.0° |
| N1 | C22 | O5 | O6 | 179.8° | 180.0° |
| N1 | C22 | O5 | C23 | 179.1° | 180.0° |
| C22 | N1 | C21 | H21 | 0.5° | 0.0° |
| C2 | C3 | C4 | C6 | 179.9° | 180.0° |
| C2 | C3 | C4 | O3 | 177.9° | 180.0° |
| C2 | C3 | C6 | C7 | 122.1° | 113.3° |
| C2 | C3 | C6 | O4 | 59.6° | 66.7° |
| C3 | C2 | C1 | H1 | 177.4° | 180.0° |
| C3 | C2 | O2 | HO2 | 87.7° | 179.9° |
| O2 | C2 | C3 | C4 | 179.5° | 180.0° |
| O2 | C2 | C3 | C6 | 0.6° | 0.0° |
| O2 | C2 | C1 | H1 | 0.8° | 0.0° |
| C4 | C3 | C6 | C7 | 57.8° | 66.7° |
| C4 | C3 | C6 | O4 | 120.5° | 113.3° |
| C6 | C3 | C4 | O3 | 2.2° | 0.0° |
| C3 | C6 | C7 | O4 | 177.7° | 180.0° |
| C3 | C6 | C7 | C8 | 63.3° | 175.6° |
| C3 | C6 | C7 | C15 | 118.1° | 4.4° |
| C5 | C17 | C18 | H17 | 120.0° | 120.0° |
| C5 | C17 | C18 | H17A | 119.7° | 119.9° |
| C5 | C17 | C18 | C19 | 89.9° | 180.0° |
| C17 | C5 | C1 | H1 | 0.1° | 0.0° |
| C5 | C17 | H17 | H17A | 119.7° | 120.0° |
| C5 | C17 | C18 | H18 | 150.1° | 60.0° |
| C5 | C17 | C18 | H18A | 28.1° | 60.0° |
| C6 | C7 | C8 | C15 | 178.6° | 179.9° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 0.0° | 0.0° |
| C6 | C7 | C15 | H15 | 177.8° | 95.3° |
| C6 | C7 | C15 | H15A | 62.2° | 144.7° |
| C6 | C7 | C15 | H15B | 57.9° | 24.7° |
| O4 | C6 | C7 | C8 | 118.9° | 4.3° |
| O4 | C6 | C7 | C15 | 59.7° | 175.6° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 166.1° | 180.0° |
| C7 | C8 | C9 | H9 | 14.0° | 0.0° |
| C8 | C7 | C15 | H15 | 3.8° | 84.6° |
| C8 | C7 | C15 | H15A | 116.2° | 35.4° |
| C8 | C7 | C15 | H15B | 123.8° | 155.3° |
| C15 | C7 | C8 | C9 | 1.5° | 0.1° |
| C15 | C7 | C8 | H8 | 178.6° | 180.0° |
| C7 | C15 | H15 | H15A | 120.0° | 120.0° |
| C7 | C15 | H15 | H15B | 120.0° | 120.1° |
| C7 | C15 | H15A | H15B | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | C16 | 2.1° | 0.1° |
| C9 | C10 | C11 | C16 | 178.8° | 179.9° |
| C9 | C10 | C11 | C12 | 71.1° | 95.0° |
| C10 | C9 | C8 | H8 | 13.9° | 0.0° |
| C9 | C10 | C11 | H11 | 48.9° | 145.0° |
| C9 | C10 | C11 | H11A | 173.7° | 25.0° |
| C9 | C10 | C16 | H16 | 4.4° | 90.0° |
| C9 | C10 | C16 | H16A | 115.6° | 150.0° |
| C9 | C10 | C16 | H16B | 124.4° | 30.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 115.2° | 120.0° |
| C10 | C11 | C12 | C13 | 94.4° | 180.0° |
| C11 | C10 | C9 | H9 | 0.8° | 0.0° |
| C10 | C11 | H11 | H11A | 115.9° | 120.0° |
| C10 | C11 | C12 | H12 | 145.6° | 60.0° |
| C10 | C11 | C12 | H12A | 23.4° | 60.0° |
| C11 | C10 | C16 | H16 | 174.4° | 90.0° |
| C11 | C10 | C16 | H16A | 65.6° | 30.0° |
| C11 | C10 | C16 | H16B | 54.4° | 150.0° |
| C16 | C10 | C11 | C12 | 110.1° | 85.0° |
| C16 | C10 | C9 | H9 | 178.0° | 180.0° |
| C16 | C10 | C11 | H11 | 129.9° | 34.9° |
| C16 | C10 | C11 | H11A | 5.1° | 155.0° |
| C10 | C16 | H16 | H16A | 120.0° | 120.0° |
| C10 | C16 | H16 | H16B | 120.0° | 120.0° |
| C10 | C16 | H16A | H16B | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 117.8° | 120.0° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C12 | C11 | H11 | H11A | 115.9° | 120.1° |
| C11 | C12 | H12 | H12A | 118.0° | 120.1° |
| C11 | C12 | C13 | H13 | 59.1° | 60.0° |
| C11 | C12 | C13 | H13A | 66.9° | 60.0° |
| C12 | C13 | C14 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | H13A | 114.0° | 120.1° |
| C13 | C12 | C11 | H11 | 25.6° | 60.1° |
| C13 | C12 | C11 | H11A | 150.4° | 60.0° |
| C13 | C12 | H12 | H12A | 118.0° | 120.0° |
| C12 | C13 | H13 | H13A | 115.0° | 120.0° |
| C12 | C13 | C14 | H14 | 67.6° | 60.1° |
| C12 | C13 | C14 | H14A | 52.4° | 59.9° |
| C12 | C13 | C14 | H14B | 172.4° | 180.0° |
| C14 | C13 | C12 | H12 | 60.9° | 60.1° |
| C14 | C13 | C12 | H12A | 61.3° | 60.0° |
| C14 | C13 | H13 | H13A | 115.1° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 118.0° | 120.0° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | C17 | H17 | H17A | 119.7° | 120.0° |
| C17 | C18 | H18 | H18A | 118.2° | 120.0° |
| C17 | C18 | C19 | H19 | 59.8° | 60.0° |
| C17 | C18 | C19 | H19A | 60.0° | 60.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.2° | 120.0° |
| C18 | C19 | C20 | C21 | 179.7° | 125.0° |
| C19 | C18 | C17 | H17 | 30.1° | 60.0° |
| C19 | C18 | C17 | H17A | 150.4° | 60.0° |
| C19 | C18 | H18 | H18A | 118.1° | 120.0° |
| C18 | C19 | H19 | H19A | 120.2° | 120.0° |
| C18 | C19 | C20 | H20 | 0.2° | 55.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 60.2° | 60.0° |
| C20 | C19 | C18 | H18A | 61.8° | 60.0° |
| C20 | C19 | H19 | H19A | 120.2° | 120.0° |
| C19 | C20 | C21 | H21 | 0.2° | 0.1° |
| C20 | C21 | N1 | HN1 | 0.4° | 0.0° |
| C21 | C20 | C19 | H19 | 60.3° | 4.9° |
| C21 | C20 | C19 | H19A | 59.5° | 115.0° |
| O5 | C22 | N1 | HN1 | 0.4° | 0.0° |
| C22 | O5 | C23 | H23 | 95.4° | 60.0° |
| C22 | O5 | C23 | H23A | 144.6° | 60.0° |
| C22 | O5 | C23 | H23B | 24.6° | 180.0° |
| O6 | C22 | O5 | C23 | 1.1° | 0.0° |
| O6 | C22 | N1 | HN1 | 179.4° | 180.0° |
| O5 | C23 | H23 | H23A | 120.0° | 120.0° |
| O5 | C23 | H23 | H23B | 120.0° | 120.0° |
| O5 | C23 | H23A | H23B | 120.0° | 120.0° |
| HN1 | N1 | C21 | H21 | 179.5° | 180.0° |
| H8 | C8 | C9 | H9 | 166.1° | 180.0° |
| H11 | C11 | C12 | H12 | 94.4° | 180.0° |
| H11 | C11 | C12 | H12A | 143.4° | 59.9° |
| H11A | C11 | C12 | H12 | 30.4° | 59.9° |
| H11A | C11 | C12 | H12A | 91.8° | 180.0° |
| H12 | C12 | C13 | H13 | 179.1° | 180.0° |
| H12 | C12 | C13 | H13A | 53.1° | 60.0° |
| H12A | C12 | C13 | H13 | 58.7° | 60.0° |
| H12A | C12 | C13 | H13A | 175.4° | 180.0° |
| H13 | C13 | C14 | H14 | 172.4° | 180.0° |
| H13 | C13 | C14 | H14A | 67.6° | 60.0° |
| H13 | C13 | C14 | H14B | 52.4° | 60.1° |
| H13A | C13 | C14 | H14 | 46.4° | 60.0° |
| H13A | C13 | C14 | H14A | 166.4° | 180.0° |
| H13A | C13 | C14 | H14B | 73.5° | 59.9° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 89.9° | 180.0° |
| H17 | C17 | C18 | H18A | 148.1° | 60.0° |
| H17A | C17 | C18 | H18 | 30.4° | 59.9° |
| H17A | C17 | C18 | H18A | 91.6° | 180.0° |
| H18 | C18 | C19 | H19 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19A | 60.0° | 60.0° |
| H18A | C18 | C19 | H19 | 58.2° | 60.0° |
| H18A | C18 | C19 | H19A | 178.0° | 180.0° |
| H19 | C19 | C20 | H20 | 119.7° | 175.0° |
| H19A | C19 | C20 | H20 | 120.4° | 65.1° |
| H20 | C20 | C21 | H21 | 179.8° | 180.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
