MXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C13 | sing | 1.51Å | 1.56Å | |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| O16 | C15 | doub | 1.22Å | 1.27Å | |
| N14 | C15 | sing | 1.35Å | 1.41Å | |
| N14 | C13 | sing | 1.47Å | 1.48Å | |
| C15 | C17 | sing | 1.48Å | 1.61Å | |
| C13 | C12 | sing | 1.53Å | 1.64Å | |
| C02 | N06 | sing | 1.35Å | 1.42Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.37Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.55Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C17 | N18 | doub | 1.29Å | 1.31Å | |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.35Å | 1.41Å | Aromatic |
| N06 | C05 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.58Å | |
| C08 | N27 | sing | 1.34Å | 1.44Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.42Å | Aromatic |
| N18 | O19 | sing | 1.42Å | 1.40Å | |
| N10 | C11 | sing | 1.46Å | 1.52Å | |
| N10 | N26 | sing | 1.29Å | 1.42Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.36Å | Aromatic |
| N27 | N26 | doub | 1.29Å | 1.35Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å | |
| O19 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H4 | 119.9° | 120.0° |
| C24 | C23 | H19 | 120.2° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H3 | 120.0° | 120.0° |
| C22 | C23 | H19 | 120.2° | 120.0° |
| C24 | C25 | C20 | 120.1° | 120.0° |
| C25 | C24 | H4 | 119.9° | 120.0° |
| C24 | C25 | H12 | 119.9° | 120.0° |
| C22 | C21 | C20 | 121.2° | 120.0° |
| C21 | C22 | H3 | 120.0° | 120.0° |
| C22 | C21 | H18 | 119.4° | 120.0° |
| C25 | C20 | C21 | 118.8° | 120.0° |
| C25 | C20 | C13 | 120.2° | 120.0° |
| C20 | C25 | H12 | 119.9° | 120.0° |
| C21 | C20 | C13 | 121.0° | 120.0° |
| C20 | C21 | H18 | 119.4° | 120.0° |
| C20 | C13 | N14 | 105.0° | 109.5° |
| C20 | C13 | C12 | 110.6° | 109.5° |
| C20 | C13 | H1 | 110.4° | 109.5° |
| C01 | C02 | N06 | 129.3° | 125.7° |
| C01 | C02 | N03 | 124.8° | 125.7° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.4° | 109.5° |
| C02 | C01 | H15 | 109.5° | 109.5° |
| O16 | C15 | N14 | 112.0° | 120.0° |
| O16 | C15 | C17 | 117.4° | 119.9° |
| C15 | N14 | C13 | 129.5° | 120.0° |
| N14 | C15 | C17 | 130.7° | 120.0° |
| C15 | N14 | H20 | 115.3° | 120.0° |
| N14 | C13 | C12 | 109.8° | 109.5° |
| N14 | C13 | H1 | 111.6° | 109.4° |
| C13 | N14 | H20 | 115.2° | 120.0° |
| C15 | C17 | N18 | 120.1° | 120.0° |
| C15 | C17 | H2 | 119.9° | 120.0° |
| C13 | C12 | C11 | 117.4° | 109.5° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C13 | C12 | H16 | 107.4° | 109.5° |
| C13 | C12 | H17 | 107.4° | 109.5° |
| N06 | C02 | N03 | 105.9° | 108.6° |
| C02 | N06 | C07 | 125.2° | 126.3° |
| C02 | N06 | C05 | 109.2° | 107.2° |
| C02 | N03 | C04 | 108.4° | 109.3° |
| N06 | C07 | C08 | 115.7° | 109.4° |
| C07 | N06 | C05 | 125.5° | 126.4° |
| N06 | C07 | H7 | 107.9° | 109.5° |
| N06 | C07 | H8 | 107.9° | 109.5° |
| C07 | C08 | C09 | 132.7° | 126.8° |
| C07 | C08 | N27 | 123.5° | 126.8° |
| C08 | C07 | H7 | 107.9° | 109.5° |
| C08 | C07 | H8 | 107.9° | 109.4° |
| C17 | N18 | O19 | 118.6° | 120.1° |
| N18 | C17 | H2 | 119.9° | 120.0° |
| C08 | C09 | N10 | 111.1° | 106.2° |
| C09 | C08 | N27 | 103.9° | 106.5° |
| C08 | C09 | H9 | 124.4° | 126.9° |
| C09 | N10 | C11 | 131.6° | 125.9° |
| C09 | N10 | N26 | 106.4° | 108.2° |
| N10 | C09 | H9 | 124.5° | 126.9° |
| N06 | C05 | C04 | 109.0° | 106.8° |
| N06 | C05 | H6 | 125.5° | 126.6° |
| C12 | C11 | N10 | 115.9° | 109.5° |
| C12 | C11 | H10 | 107.8° | 109.4° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C11 | C12 | H16 | 107.5° | 109.4° |
| C11 | C12 | H17 | 107.5° | 109.5° |
| C08 | N27 | N26 | 111.5° | 108.9° |
| N03 | C04 | C05 | 107.4° | 108.0° |
| N03 | C04 | H5 | 126.3° | 126.0° |
| N18 | O19 | H21 | 109.5° | 114.1° |
| C11 | N10 | N26 | 122.0° | 125.9° |
| N10 | C11 | H10 | 107.8° | 109.5° |
| N10 | C11 | H11 | 107.8° | 109.5° |
| N10 | N26 | N27 | 107.2° | 110.2° |
| C05 | C04 | H5 | 126.3° | 126.0° |
| C04 | C05 | H6 | 125.5° | 126.6° |
| H7 | C07 | H8 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.4° |
| H13 | C01 | H15 | 109.4° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H19 | 180.0° | 179.7° |
| C23 | C24 | C25 | H4 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.2° | 0.3° |
| C23 | C24 | C25 | C20 | 0.9° | 0.1° |
| C24 | C23 | C22 | H3 | 179.8° | 179.7° |
| C23 | C24 | C25 | H12 | 179.1° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.3° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.7° | 0.1° |
| C22 | C23 | C24 | H4 | 179.6° | 179.8° |
| C23 | C22 | C21 | H18 | 179.3° | 180.0° |
| C24 | C25 | C20 | H12 | 180.0° | 180.0° |
| C24 | C25 | C20 | C21 | 1.4° | 0.2° |
| C24 | C25 | C20 | C13 | 179.0° | 180.0° |
| C25 | C24 | C23 | H19 | 179.6° | 180.0° |
| C22 | C21 | C20 | C25 | 1.3° | 0.2° |
| C22 | C21 | C20 | H18 | 180.0° | 179.9° |
| C22 | C21 | C20 | C13 | 178.9° | 180.0° |
| C21 | C22 | C23 | H19 | 179.7° | 180.0° |
| C25 | C20 | C21 | C13 | 177.6° | 179.8° |
| C25 | C20 | C13 | N14 | 90.0° | 140.0° |
| C25 | C20 | C13 | C12 | 151.6° | 100.0° |
| C25 | C20 | C13 | H1 | 30.4° | 20.0° |
| C20 | C25 | C24 | H4 | 179.1° | 180.0° |
| C25 | C20 | C21 | H18 | 178.7° | 179.7° |
| C21 | C20 | C13 | N14 | 87.6° | 40.3° |
| C21 | C20 | C13 | C12 | 30.8° | 79.7° |
| C21 | C20 | C13 | H1 | 152.0° | 160.2° |
| C20 | C21 | C22 | H3 | 179.3° | 180.0° |
| C21 | C20 | C25 | H12 | 178.6° | 179.7° |
| C20 | C13 | N14 | C15 | 133.6° | 85.0° |
| C20 | C13 | N14 | C12 | 118.9° | 120.0° |
| C20 | C13 | N14 | H1 | 119.6° | 120.0° |
| C20 | C13 | C12 | H1 | 121.8° | 120.0° |
| C20 | C13 | C12 | C11 | 167.9° | 175.0° |
| C13 | C20 | C25 | H12 | 1.0° | 0.0° |
| C20 | C13 | C12 | H16 | 46.8° | 65.0° |
| C20 | C13 | C12 | H17 | 70.9° | 55.0° |
| C13 | C20 | C21 | H18 | 1.1° | 0.1° |
| C20 | C13 | N14 | H20 | 46.4° | 95.0° |
| C01 | C02 | N06 | N03 | 179.7° | 179.8° |
| C01 | C02 | N06 | C07 | 1.3° | 0.2° |
| C01 | C02 | N06 | C05 | 179.6° | 179.7° |
| C01 | C02 | N03 | C04 | 179.8° | 179.8° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H15 | 120.0° | 120.1° |
| C02 | C01 | H14 | H15 | 120.0° | 120.0° |
| O16 | C15 | N14 | C17 | 179.6° | 180.0° |
| O16 | C15 | N14 | C13 | 179.8° | 0.0° |
| O16 | C15 | C17 | N18 | 20.0° | 0.0° |
| O16 | C15 | C17 | H2 | 160.0° | 180.0° |
| O16 | C15 | N14 | H20 | 0.2° | 180.0° |
| C15 | N14 | C13 | H20 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 107.5° | 155.0° |
| N14 | C15 | C17 | N18 | 159.6° | 180.0° |
| C15 | N14 | C13 | H1 | 14.0° | 35.0° |
| N14 | C15 | C17 | H2 | 20.4° | 0.0° |
| C13 | N14 | C15 | C17 | 0.3° | 180.0° |
| N14 | C13 | C12 | H1 | 122.8° | 120.0° |
| N14 | C13 | C12 | C11 | 52.6° | 65.0° |
| N14 | C13 | C12 | H16 | 68.6° | 55.0° |
| N14 | C13 | C12 | H17 | 173.7° | 175.0° |
| C15 | C17 | N18 | H2 | 180.0° | 180.0° |
| C15 | C17 | N18 | O19 | 179.9° | 180.0° |
| C17 | C15 | N14 | H20 | 179.7° | 0.0° |
| C13 | C12 | C11 | H16 | 121.1° | 120.0° |
| C13 | C12 | C11 | H17 | 121.1° | 120.0° |
| C13 | C12 | C11 | N10 | 73.4° | 180.0° |
| C13 | C12 | C11 | H10 | 165.7° | 60.0° |
| C13 | C12 | C11 | H11 | 47.6° | 60.0° |
| C13 | C12 | H16 | H17 | 116.3° | 120.0° |
| C12 | C13 | N14 | H20 | 72.5° | 25.0° |
| C02 | N06 | C07 | C05 | 179.0° | 179.9° |
| C02 | N06 | C07 | C08 | 138.3° | 85.0° |
| N06 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | N06 | C05 | C04 | 0.3° | 0.0° |
| C02 | N06 | C05 | H6 | 179.7° | 180.0° |
| C02 | N06 | C07 | H7 | 100.8° | 35.0° |
| C02 | N06 | C07 | H8 | 17.4° | 155.0° |
| N06 | C02 | C01 | H13 | 179.7° | 90.0° |
| N06 | C02 | C01 | H14 | 60.3° | 150.0° |
| N06 | C02 | C01 | H15 | 59.7° | 30.0° |
| N03 | C02 | N06 | C07 | 179.0° | 180.0° |
| N03 | C02 | N06 | C05 | 0.2° | 0.0° |
| C02 | N03 | C04 | C05 | 0.2° | 0.0° |
| C02 | N03 | C04 | H5 | 179.7° | 179.9° |
| N03 | C02 | C01 | H13 | 0.0° | 89.7° |
| N03 | C02 | C01 | H14 | 120.0° | 30.3° |
| N03 | C02 | C01 | H15 | 120.0° | 150.3° |
| N06 | C07 | C08 | H7 | 120.9° | 120.0° |
| N06 | C07 | C08 | H8 | 120.9° | 119.9° |
| N06 | C07 | C08 | C09 | 168.9° | 125.2° |
| N06 | C07 | C08 | N27 | 12.3° | 55.1° |
| C07 | N06 | C05 | C04 | 178.8° | 180.0° |
| C07 | N06 | C05 | H6 | 1.2° | 0.0° |
| N06 | C07 | H7 | H8 | 117.2° | 120.0° |
| C07 | C08 | C09 | N27 | 178.9° | 179.7° |
| C07 | C08 | C09 | N10 | 179.8° | 179.9° |
| C08 | C07 | N06 | C05 | 40.7° | 95.0° |
| C07 | C08 | N27 | N26 | 179.6° | 179.9° |
| C08 | C07 | H7 | H8 | 117.2° | 120.0° |
| C07 | C08 | C09 | H9 | 0.1° | 0.0° |
| C17 | N18 | O19 | H21 | 180.0° | 180.0° |
| C08 | C09 | N10 | H9 | 180.0° | 180.0° |
| C08 | C09 | N10 | C11 | 179.4° | 180.0° |
| C08 | C09 | N10 | N26 | 1.0° | 0.1° |
| C09 | C08 | N27 | N26 | 0.5° | 0.4° |
| C09 | C08 | C07 | H7 | 70.2° | 114.7° |
| C09 | C08 | C07 | H8 | 48.0° | 5.3° |
| C09 | N10 | C11 | C12 | 0.2° | 125.1° |
| N10 | C09 | C08 | N27 | 0.9° | 0.2° |
| C09 | N10 | C11 | N26 | 179.6° | 179.9° |
| C09 | N10 | N26 | N27 | 0.6° | 0.3° |
| C09 | N10 | C11 | H10 | 121.1° | 5.1° |
| C09 | N10 | C11 | H11 | 120.8° | 115.0° |
| N06 | C05 | C04 | N03 | 0.3° | 0.0° |
| N06 | C05 | C04 | H6 | 180.0° | 180.0° |
| N06 | C05 | C04 | H5 | 179.6° | 179.9° |
| C05 | N06 | C07 | H7 | 80.2° | 145.0° |
| C05 | N06 | C07 | H8 | 161.6° | 24.9° |
| C12 | C11 | N10 | H10 | 120.9° | 120.0° |
| C12 | C11 | N10 | H11 | 121.0° | 120.0° |
| C12 | C11 | N10 | N26 | 179.5° | 55.0° |
| C11 | C12 | C13 | H1 | 70.2° | 55.0° |
| C12 | C11 | H10 | H11 | 117.1° | 120.0° |
| C11 | C12 | H16 | H17 | 116.4° | 120.0° |
| C08 | N27 | N26 | N10 | 0.0° | 0.4° |
| N27 | C08 | C07 | H7 | 108.6° | 65.0° |
| N27 | C08 | C07 | H8 | 133.3° | 175.0° |
| N27 | C08 | C09 | H9 | 179.1° | 179.8° |
| N03 | C04 | C05 | H5 | 180.0° | 179.8° |
| N03 | C04 | C05 | H6 | 179.6° | 180.0° |
| O19 | N18 | C17 | H2 | 0.2° | 0.0° |
| C11 | N10 | N26 | N27 | 179.7° | 179.8° |
| C11 | N10 | C09 | H9 | 0.7° | 0.1° |
| N10 | C11 | H10 | H11 | 117.1° | 120.0° |
| N10 | C11 | C12 | H16 | 47.8° | 60.0° |
| N10 | C11 | C12 | H17 | 165.5° | 60.0° |
| N26 | N10 | C09 | H9 | 179.0° | 180.0° |
| N26 | N10 | C11 | H10 | 58.6° | 175.0° |
| N26 | N10 | C11 | H11 | 59.6° | 65.0° |
| H1 | C13 | C12 | H16 | 168.6° | 174.9° |
| H1 | C13 | C12 | H17 | 50.9° | 65.0° |
| H1 | C13 | N14 | H20 | 166.0° | 145.0° |
| H3 | C22 | C21 | H18 | 0.7° | 0.1° |
| H3 | C22 | C23 | H19 | 0.3° | 0.1° |
| H4 | C24 | C25 | H12 | 0.9° | 0.1° |
| H4 | C24 | C23 | H19 | 0.4° | 0.1° |
| H5 | C04 | C05 | H6 | 0.4° | 0.1° |
| H10 | C11 | C12 | H16 | 73.1° | 180.0° |
| H10 | C11 | C12 | H17 | 44.6° | 60.0° |
| H11 | C11 | C12 | H16 | 168.7° | 60.0° |
| H11 | C11 | C12 | H17 | 73.5° | 180.0° |
| H13 | C01 | H14 | H15 | 120.0° | 120.0° |
