MXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C13 | sing | 1.51Å | 1.59Å | |
| O16 | C15 | doub | 1.22Å | 1.25Å | |
| C15 | C17 | sing | 1.48Å | 1.59Å | |
| C15 | N14 | sing | 1.35Å | 1.40Å | |
| C13 | N14 | sing | 1.46Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.63Å | |
| C07 | N06 | sing | 1.46Å | 1.48Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C02 | N06 | sing | 1.35Å | 1.42Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | N18 | doub | 1.29Å | 1.37Å | |
| N06 | C05 | sing | 1.37Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.35Å | 1.41Å | Aromatic |
| C08 | N27 | sing | 1.34Å | 1.43Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.35Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| N18 | O19 | sing | 1.42Å | 1.37Å | |
| N27 | N26 | doub | 1.29Å | 1.29Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.55Å | |
| N10 | N26 | sing | 1.29Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | 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) |
| C23 | C24 | C25 | 120.9° | 119.9° |
| C24 | C23 | C22 | 117.9° | 120.0° |
| C24 | C23 | H6 | 121.0° | 120.0° |
| C23 | C24 | H19 | 119.6° | 120.0° |
| C24 | C25 | C20 | 122.3° | 120.1° |
| C24 | C25 | H7 | 118.8° | 120.0° |
| C25 | C24 | H19 | 119.6° | 120.0° |
| C23 | C22 | C21 | 121.1° | 120.0° |
| C23 | C22 | H5 | 119.4° | 120.0° |
| C22 | C23 | H6 | 121.0° | 120.0° |
| C25 | C20 | C21 | 115.4° | 120.0° |
| C25 | C20 | C13 | 123.7° | 120.0° |
| C20 | C25 | H7 | 118.8° | 120.0° |
| C22 | C21 | C20 | 122.3° | 120.0° |
| C22 | C21 | H4 | 118.8° | 120.0° |
| C21 | C22 | H5 | 119.5° | 120.0° |
| C01 | C02 | N06 | 125.5° | 125.6° |
| C01 | C02 | N03 | 124.5° | 125.7° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C21 | C20 | C13 | 120.8° | 120.0° |
| C20 | C21 | H4 | 118.8° | 120.0° |
| C20 | C13 | N14 | 116.0° | 109.5° |
| C20 | C13 | C12 | 111.2° | 109.4° |
| C20 | C13 | H18 | 106.6° | 109.5° |
| O16 | C15 | C17 | 119.8° | 120.0° |
| O16 | C15 | N14 | 118.1° | 120.0° |
| C17 | C15 | N14 | 122.1° | 120.0° |
| C15 | C17 | N18 | 118.9° | 119.9° |
| C15 | C17 | H3 | 120.5° | 120.0° |
| C15 | N14 | C13 | 125.8° | 120.0° |
| C15 | N14 | H20 | 117.1° | 120.0° |
| N14 | C13 | C12 | 109.1° | 109.5° |
| N14 | C13 | H18 | 107.2° | 109.5° |
| C13 | N14 | H20 | 117.1° | 120.0° |
| C13 | C12 | C11 | 115.1° | 109.5° |
| C13 | C12 | H16 | 108.1° | 109.4° |
| C13 | C12 | H17 | 108.0° | 109.5° |
| C12 | C13 | H18 | 106.2° | 109.4° |
| N06 | C07 | C08 | 114.5° | 109.5° |
| C07 | N06 | C02 | 130.1° | 126.4° |
| C07 | N06 | C05 | 123.3° | 126.4° |
| N06 | C07 | H13 | 108.2° | 109.5° |
| N06 | C07 | H14 | 108.2° | 109.5° |
| C07 | C08 | C09 | 131.0° | 126.7° |
| C07 | C08 | N27 | 123.8° | 126.7° |
| C08 | C07 | H13 | 108.2° | 109.4° |
| C08 | C07 | H14 | 108.2° | 109.5° |
| N06 | C02 | N03 | 110.0° | 108.7° |
| C02 | N06 | C05 | 106.6° | 107.2° |
| C02 | N03 | C04 | 106.7° | 109.3° |
| C17 | N18 | O19 | 118.5° | 120.0° |
| N18 | C17 | H3 | 120.5° | 120.1° |
| N06 | C05 | C04 | 106.5° | 106.8° |
| N06 | C05 | H12 | 126.7° | 126.6° |
| C09 | C08 | N27 | 105.2° | 106.5° |
| C08 | C09 | N10 | 106.2° | 106.2° |
| C08 | C09 | H15 | 126.9° | 126.9° |
| C08 | N27 | N26 | 111.3° | 108.8° |
| N03 | C04 | C05 | 110.2° | 108.0° |
| N03 | C04 | H11 | 124.9° | 125.9° |
| C09 | N10 | C11 | 128.3° | 125.9° |
| C09 | N10 | N26 | 107.4° | 108.3° |
| N10 | C09 | H15 | 126.9° | 126.9° |
| C12 | C11 | N10 | 115.9° | 109.5° |
| C12 | C11 | H1 | 107.9° | 109.4° |
| C12 | C11 | H2 | 107.8° | 109.5° |
| C11 | C12 | H16 | 108.0° | 109.5° |
| C11 | C12 | H17 | 108.1° | 109.5° |
| N18 | O19 | H21 | 109.5° | 114.0° |
| N27 | N26 | N10 | 109.9° | 110.2° |
| C05 | C04 | H11 | 124.9° | 126.0° |
| C04 | C05 | H12 | 126.7° | 126.6° |
| C11 | N10 | N26 | 124.3° | 125.9° |
| N10 | C11 | H1 | 107.8° | 109.5° |
| N10 | C11 | H2 | 107.8° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H13 | C07 | H14 | 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) |
| C23 | C24 | C25 | H19 | 180.0° | 179.9° |
| C24 | C23 | C22 | H6 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.3° | 0.3° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H5 | 179.9° | 180.0° |
| C23 | C24 | C25 | H7 | 179.7° | 179.7° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C25 | C20 | H7 | 180.0° | 179.5° |
| C24 | C25 | C20 | C21 | 0.2° | 0.6° |
| C24 | C25 | C20 | C13 | 179.7° | 179.9° |
| C25 | C24 | C23 | H6 | 179.7° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H19 | 179.8° | 179.9° |
| C25 | C20 | C21 | C22 | 0.1° | 0.6° |
| C25 | C20 | C21 | C13 | 179.5° | 179.4° |
| C25 | C20 | C13 | N14 | 59.8° | 140.0° |
| C25 | C20 | C13 | C12 | 174.8° | 100.0° |
| C25 | C20 | C21 | H4 | 179.9° | 179.7° |
| C25 | C20 | C13 | H18 | 59.5° | 19.9° |
| C20 | C25 | C24 | H19 | 179.7° | 179.8° |
| C22 | C21 | C20 | H4 | 180.0° | 179.7° |
| C22 | C21 | C20 | C13 | 179.6° | 180.0° |
| C21 | C22 | C23 | H6 | 179.9° | 180.0° |
| C01 | C02 | N06 | C07 | 2.0° | 0.1° |
| C01 | C02 | N06 | N03 | 179.8° | 179.8° |
| C01 | C02 | N06 | C05 | 179.9° | 180.0° |
| C01 | C02 | N03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C21 | C20 | C13 | N14 | 120.7° | 39.4° |
| C21 | C20 | C13 | C12 | 4.7° | 80.6° |
| C20 | C21 | C22 | H5 | 179.9° | 179.7° |
| C21 | C20 | C25 | H7 | 179.8° | 180.0° |
| C21 | C20 | C13 | H18 | 120.0° | 159.5° |
| C20 | C13 | N14 | C15 | 95.1° | 85.0° |
| C20 | C13 | N14 | C12 | 126.4° | 120.0° |
| C20 | C13 | N14 | H18 | 119.0° | 120.0° |
| C20 | C13 | C12 | H18 | 115.6° | 119.9° |
| C20 | C13 | C12 | C11 | 162.7° | 175.0° |
| C13 | C20 | C21 | H4 | 0.4° | 0.3° |
| C13 | C20 | C25 | H7 | 0.3° | 0.6° |
| C20 | C13 | C12 | H16 | 41.9° | 65.0° |
| C20 | C13 | C12 | H17 | 76.5° | 55.0° |
| C20 | C13 | N14 | H20 | 84.9° | 95.0° |
| O16 | C15 | C17 | N14 | 179.9° | 179.9° |
| O16 | C15 | N14 | C13 | 0.5° | 0.1° |
| O16 | C15 | C17 | N18 | 98.1° | 0.1° |
| O16 | C15 | C17 | H3 | 81.9° | 179.9° |
| O16 | C15 | N14 | H20 | 179.5° | 180.0° |
| C17 | C15 | N14 | C13 | 179.4° | 180.0° |
| C15 | C17 | N18 | H3 | 180.0° | 180.0° |
| C15 | C17 | N18 | O19 | 180.0° | 180.0° |
| C17 | C15 | N14 | H20 | 0.6° | 0.1° |
| C15 | N14 | C13 | H20 | 180.0° | 179.9° |
| C15 | N14 | C13 | C12 | 138.4° | 155.0° |
| N14 | C15 | C17 | N18 | 81.8° | 180.0° |
| N14 | C15 | C17 | H3 | 98.2° | 0.0° |
| C15 | N14 | C13 | H18 | 23.8° | 35.0° |
| N14 | C13 | C12 | H18 | 115.3° | 120.0° |
| N14 | C13 | C12 | C11 | 68.2° | 65.0° |
| N14 | C13 | C12 | H16 | 171.0° | 55.0° |
| N14 | C13 | C12 | H17 | 52.7° | 175.0° |
| C13 | C12 | C11 | H16 | 120.8° | 119.9° |
| C13 | C12 | C11 | H17 | 120.8° | 120.0° |
| C13 | C12 | C11 | N10 | 16.3° | 180.0° |
| C13 | C12 | C11 | H1 | 137.3° | 60.0° |
| C13 | C12 | C11 | H2 | 104.6° | 59.9° |
| C13 | C12 | H16 | H17 | 117.4° | 120.0° |
| C12 | C13 | N14 | H20 | 41.6° | 25.0° |
| N06 | C07 | C08 | H13 | 120.7° | 120.0° |
| N06 | C07 | C08 | H14 | 120.7° | 120.1° |
| C07 | N06 | C02 | C05 | 177.9° | 179.9° |
| C07 | N06 | C02 | N03 | 178.2° | 179.7° |
| N06 | C07 | C08 | C09 | 151.8° | 125.0° |
| N06 | C07 | C08 | N27 | 27.3° | 54.8° |
| C07 | N06 | C05 | C04 | 178.5° | 179.8° |
| C07 | N06 | C05 | H12 | 1.5° | 0.3° |
| N06 | C07 | H13 | H14 | 117.7° | 120.1° |
| C08 | C07 | N06 | C02 | 136.6° | 85.0° |
| C08 | C07 | N06 | C05 | 41.0° | 95.1° |
| C07 | C08 | C09 | N27 | 179.2° | 179.8° |
| C07 | C08 | C09 | N10 | 179.8° | 180.0° |
| C07 | C08 | N27 | N26 | 179.8° | 179.8° |
| C08 | C07 | H13 | H14 | 117.7° | 119.9° |
| C07 | C08 | C09 | H15 | 0.2° | 0.0° |
| N06 | C02 | N03 | C04 | 0.1° | 0.2° |
| C02 | N06 | C05 | C04 | 0.4° | 0.1° |
| N06 | C02 | C01 | H8 | 179.7° | 90.0° |
| N06 | C02 | C01 | H9 | 60.3° | 150.0° |
| N06 | C02 | C01 | H10 | 59.7° | 30.0° |
| C02 | N06 | C05 | H12 | 179.6° | 179.8° |
| C02 | N06 | C07 | H13 | 102.7° | 34.9° |
| C02 | N06 | C07 | H14 | 15.9° | 154.9° |
| N03 | C02 | N06 | C05 | 0.3° | 0.2° |
| C02 | N03 | C04 | C05 | 0.2° | 0.2° |
| N03 | C02 | C01 | H8 | 0.0° | 89.7° |
| N03 | C02 | C01 | H9 | 120.0° | 30.3° |
| N03 | C02 | C01 | H10 | 120.0° | 150.3° |
| C02 | N03 | C04 | H11 | 179.8° | 179.9° |
| C17 | N18 | O19 | H21 | 180.0° | 180.0° |
| N06 | C05 | C04 | N03 | 0.4° | 0.1° |
| N06 | C05 | C04 | H12 | 180.0° | 179.9° |
| N06 | C05 | C04 | H11 | 179.6° | 180.0° |
| C05 | N06 | C07 | H13 | 79.7° | 145.0° |
| C05 | N06 | C07 | H14 | 161.7° | 25.0° |
| C08 | C09 | N10 | H15 | 180.0° | 180.0° |
| C09 | C08 | N27 | N26 | 0.9° | 0.1° |
| C08 | C09 | N10 | C11 | 178.5° | 180.0° |
| C08 | C09 | N10 | N26 | 0.2° | 0.2° |
| C09 | C08 | C07 | H13 | 31.0° | 115.0° |
| C09 | C08 | C07 | H14 | 87.5° | 4.9° |
| N27 | C08 | C09 | N10 | 0.6° | 0.2° |
| C08 | N27 | N26 | N10 | 0.8° | 0.1° |
| N27 | C08 | C07 | H13 | 148.0° | 65.3° |
| N27 | C08 | C07 | H14 | 93.4° | 174.8° |
| N27 | C08 | C09 | H15 | 179.4° | 179.8° |
| N03 | C04 | C05 | H11 | 180.0° | 179.9° |
| N03 | C04 | C05 | H12 | 179.6° | 180.0° |
| C09 | N10 | C11 | C12 | 59.0° | 125.3° |
| C09 | N10 | N26 | N27 | 0.4° | 0.2° |
| C09 | N10 | C11 | N26 | 178.4° | 179.7° |
| C09 | N10 | C11 | H1 | 62.0° | 114.7° |
| C09 | N10 | C11 | H2 | 179.9° | 5.3° |
| C12 | C11 | N10 | H1 | 120.9° | 120.0° |
| C12 | C11 | N10 | H2 | 120.9° | 120.0° |
| C12 | C11 | N10 | N26 | 119.5° | 55.0° |
| C12 | C11 | H1 | H2 | 117.1° | 120.0° |
| C11 | C12 | H16 | H17 | 117.5° | 120.0° |
| C11 | C12 | C13 | H18 | 47.1° | 55.1° |
| O19 | N18 | C17 | H3 | 0.0° | 0.0° |
| N27 | N26 | N10 | C11 | 179.1° | 179.9° |
| N10 | C11 | H1 | H2 | 117.1° | 120.0° |
| C11 | N10 | C09 | H15 | 1.5° | 0.0° |
| N10 | C11 | C12 | H16 | 104.5° | 60.0° |
| N10 | C11 | C12 | H17 | 137.2° | 60.0° |
| N26 | N10 | C11 | H1 | 119.6° | 65.0° |
| N26 | N10 | C11 | H2 | 1.4° | 175.0° |
| N26 | N10 | C09 | H15 | 179.8° | 179.7° |
| H1 | C11 | C12 | H16 | 16.4° | 180.0° |
| H1 | C11 | C12 | H17 | 101.9° | 60.0° |
| H2 | C11 | C12 | H16 | 134.6° | 60.0° |
| H2 | C11 | C12 | H17 | 16.3° | 180.0° |
| H4 | C21 | C22 | H5 | 0.1° | 0.0° |
| H5 | C22 | C23 | H6 | 0.2° | 0.0° |
| H6 | C23 | C24 | H19 | 0.2° | 0.1° |
| H7 | C25 | C24 | H19 | 0.3° | 0.3° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C04 | C05 | H12 | 0.4° | 0.1° |
| H16 | C12 | C13 | H18 | 73.7° | 175.0° |
| H17 | C12 | C13 | H18 | 168.0° | 65.0° |
| H18 | C13 | N14 | H20 | 156.2° | 145.0° |
