MXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.50Å | Aromatic |
| C1 | C8 | sing | 1.42Å | 1.50Å | Aromatic |
| C1 | N3 | sing | 1.40Å | 1.38Å | |
| C2 | C3 | sing | 1.42Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.44Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.57Å | Aromatic |
| C5 | C9 | sing | 1.41Å | 1.61Å | |
| C6 | N1 | sing | 1.36Å | 1.52Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.40Å | |
| C7 | C8 | doub | 1.34Å | 1.47Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.45Å | Aromatic |
| C9 | O1 | doub | 1.21Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.60Å | |
| C10 | N2 | sing | 1.47Å | 1.50Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | O3 | sing | 1.34Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.58Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | S1 | sing | 1.81Å | 1.84Å | |
| C15 | O6 | sing | 1.35Å | 1.42Å | |
| C15 | N3 | sing | 1.35Å | 1.36Å | |
| C15 | O7 | doub | 1.22Å | 1.23Å | |
| C16 | O6 | sing | 1.45Å | 1.41Å | |
| O4 | S1 | doub | 1.42Å | 1.47Å | |
| O5 | S1 | sing | 1.52Å | 1.69Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | 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 | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 121.4° | 119.7° |
| C2 | C1 | N3 | 117.5° | 120.1° |
| C1 | C2 | C3 | 118.0° | 119.3° |
| C1 | C2 | H2 | 121.0° | 120.3° |
| C8 | C1 | N3 | 121.0° | 120.2° |
| C1 | C8 | C7 | 118.5° | 120.6° |
| C1 | C8 | H8 | 120.7° | 119.7° |
| C1 | N3 | C15 | 144.4° | 120.0° |
| C1 | N3 | HN3 | 107.8° | 120.1° |
| C2 | C3 | C4 | 130.8° | 131.3° |
| C2 | C3 | N1 | 117.8° | 119.8° |
| C3 | C2 | H2 | 121.0° | 120.4° |
| C4 | C3 | N1 | 111.4° | 108.9° |
| C3 | C4 | C5 | 108.7° | 106.6° |
| C3 | C4 | H4 | 125.7° | 126.7° |
| C3 | N1 | C6 | 108.0° | 109.8° |
| C3 | N1 | C7 | 127.0° | 119.7° |
| C4 | C5 | C6 | 110.7° | 106.3° |
| C4 | C5 | C9 | 129.4° | 126.8° |
| C5 | C4 | H4 | 125.7° | 126.7° |
| C6 | C5 | C9 | 119.9° | 126.9° |
| C5 | C6 | N1 | 101.2° | 108.5° |
| C5 | C6 | N2 | 128.6° | 125.8° |
| C5 | C9 | O1 | 97.4° | 120.0° |
| C5 | C9 | H9 | 131.3° | 120.0° |
| N1 | C6 | N2 | 130.2° | 125.7° |
| C6 | N1 | C7 | 125.0° | 130.5° |
| C6 | N2 | C10 | 138.5° | 111.0° |
| C6 | N2 | HN2 | 100.8° | 111.0° |
| C8 | C7 | N1 | 117.3° | 120.9° |
| C8 | C7 | H7 | 121.3° | 119.6° |
| C7 | C8 | H8 | 120.8° | 119.7° |
| N1 | C7 | H7 | 121.4° | 119.5° |
| O1 | C9 | H9 | 131.3° | 120.0° |
| C11 | C10 | C12 | 114.5° | 109.5° |
| C11 | C10 | N2 | 108.9° | 109.5° |
| C10 | C11 | O2 | 124.4° | 120.0° |
| C10 | C11 | O3 | 120.4° | 120.0° |
| C11 | C10 | H10 | 105.9° | 109.5° |
| C12 | C10 | N2 | 108.1° | 109.5° |
| C10 | C12 | C13 | 112.4° | 109.5° |
| C10 | C12 | C14 | 109.0° | 109.5° |
| C10 | C12 | S1 | 110.5° | 109.5° |
| C12 | C10 | H10 | 106.8° | 109.5° |
| N2 | C10 | H10 | 112.7° | 109.4° |
| C10 | N2 | HN2 | 100.7° | 111.0° |
| O2 | C11 | O3 | 115.2° | 120.0° |
| C11 | O3 | HO3 | 109.5° | 117.0° |
| C13 | C12 | C14 | 109.5° | 109.5° |
| C13 | C12 | S1 | 106.2° | 109.4° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C14 | C12 | S1 | 109.3° | 109.4° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.5° | 109.5° |
| C12 | C14 | H14B | 109.4° | 109.4° |
| C12 | S1 | O4 | 108.7° | 109.5° |
| C12 | S1 | O5 | 109.9° | 103.0° |
| O6 | C15 | N3 | 117.5° | 120.0° |
| O6 | C15 | O7 | 122.4° | 120.0° |
| C15 | O6 | C16 | 122.8° | 117.0° |
| N3 | C15 | O7 | 120.0° | 120.0° |
| C15 | N3 | HN3 | 107.8° | 119.9° |
| O6 | C16 | H16 | 109.5° | 109.5° |
| O6 | C16 | H16A | 109.5° | 109.5° |
| O6 | C16 | H16B | 109.5° | 109.5° |
| O4 | S1 | O5 | 110.1° | 103.0° |
| S1 | O5 | HO5 | 109.5° | 114.0° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | N3 | 179.4° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | N1 | 0.1° | 0.1° |
| C2 | C1 | C8 | C7 | 0.5° | 0.0° |
| C2 | C1 | N3 | C15 | 0.4° | 124.1° |
| C2 | C1 | C8 | H8 | 179.5° | 180.0° |
| C2 | C1 | N3 | HN3 | 179.6° | 55.9° |
| C8 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C8 | C7 | H8 | 180.0° | 179.9° |
| C1 | C8 | C7 | N1 | 0.1° | 0.0° |
| C8 | C1 | N3 | C15 | 179.0° | 56.1° |
| C8 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C8 | C7 | H7 | 179.9° | 179.9° |
| C8 | C1 | N3 | HN3 | 1.0° | 123.8° |
| N3 | C1 | C2 | C3 | 179.0° | 179.7° |
| N3 | C1 | C8 | C7 | 178.9° | 179.7° |
| C1 | N3 | C15 | O6 | 38.5° | 174.6° |
| C1 | N3 | C15 | HN3 | 180.0° | 179.9° |
| C1 | N3 | C15 | O7 | 140.7° | 5.4° |
| N3 | C1 | C2 | H2 | 1.0° | 0.2° |
| N3 | C1 | C8 | H8 | 1.1° | 0.2° |
| C2 | C3 | C4 | N1 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 179.3° | 179.9° |
| C2 | C3 | N1 | C6 | 179.3° | 179.9° |
| C2 | C3 | N1 | C7 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C4 | C3 | N1 | C6 | 0.3° | 0.0° |
| C4 | C3 | N1 | C7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 0.4° | 0.1° |
| N1 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | N1 | C6 | C5 | 0.2° | 0.0° |
| C3 | N1 | C6 | C7 | 179.8° | 179.9° |
| C3 | N1 | C6 | N2 | 179.8° | 180.0° |
| C3 | N1 | C7 | C8 | 0.4° | 0.0° |
| N1 | C3 | C2 | H2 | 179.9° | 180.0° |
| N1 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | N1 | C7 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | C9 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | N2 | 179.9° | 180.0° |
| C4 | C5 | C9 | O1 | 77.5° | 5.4° |
| C4 | C5 | C9 | H9 | 102.5° | 174.7° |
| C5 | C6 | N1 | N2 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 180.0° | 179.9° |
| C6 | C5 | C9 | O1 | 102.5° | 174.7° |
| C5 | C6 | N2 | C10 | 92.7° | 57.5° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C9 | H9 | 77.5° | 5.2° |
| C5 | C6 | N2 | HN2 | 147.3° | 66.4° |
| C9 | C5 | C6 | N1 | 179.9° | 180.0° |
| C9 | C5 | C6 | N2 | 0.1° | 0.1° |
| C5 | C9 | O1 | H9 | 180.0° | 179.9° |
| C9 | C5 | C4 | H4 | 0.1° | 0.0° |
| C6 | N1 | C7 | C8 | 179.4° | 179.9° |
| N1 | C6 | N2 | C10 | 87.3° | 122.6° |
| C6 | N1 | C7 | H7 | 0.6° | 0.1° |
| N1 | C6 | N2 | HN2 | 32.7° | 113.5° |
| N2 | C6 | N1 | C7 | 0.0° | 0.1° |
| C6 | N2 | C10 | C11 | 96.0° | 141.6° |
| C6 | N2 | C10 | C12 | 139.0° | 98.4° |
| C6 | N2 | C10 | HN2 | 120.0° | 124.0° |
| C6 | N2 | C10 | H10 | 21.2° | 21.6° |
| C8 | C7 | N1 | H7 | 180.0° | 179.9° |
| N1 | C7 | C8 | H8 | 179.9° | 179.9° |
| C11 | C10 | C12 | N2 | 121.6° | 120.0° |
| C11 | C10 | C12 | H10 | 117.0° | 120.0° |
| C11 | C10 | N2 | H10 | 117.2° | 120.0° |
| C10 | C11 | O2 | O3 | 179.4° | 180.0° |
| C11 | C10 | C12 | C13 | 39.4° | 60.0° |
| C11 | C10 | C12 | C14 | 82.2° | 180.0° |
| C11 | C10 | C12 | S1 | 157.8° | 60.0° |
| C11 | C10 | N2 | HN2 | 24.0° | 17.6° |
| C10 | C11 | O3 | HO3 | 179.4° | 179.9° |
| C12 | C10 | N2 | H10 | 117.8° | 120.0° |
| C12 | C10 | C11 | O2 | 121.0° | 120.0° |
| C12 | C10 | C11 | O3 | 58.4° | 60.0° |
| C10 | C12 | C13 | C14 | 121.2° | 120.0° |
| C10 | C12 | C13 | S1 | 120.9° | 120.0° |
| C10 | C12 | C14 | S1 | 120.8° | 120.0° |
| C10 | C12 | S1 | O4 | 167.8° | 70.9° |
| C10 | C12 | S1 | O5 | 47.2° | 180.0° |
| C10 | C12 | C13 | H13 | 107.0° | 60.0° |
| C10 | C12 | C13 | H13A | 13.0° | 180.0° |
| C10 | C12 | C13 | H13B | 133.0° | 60.0° |
| C10 | C12 | C14 | H14 | 87.6° | 59.9° |
| C10 | C12 | C14 | H14A | 32.4° | 180.0° |
| C10 | C12 | C14 | H14B | 152.5° | 60.0° |
| C12 | C10 | N2 | HN2 | 101.0° | 137.6° |
| N2 | C10 | C11 | O2 | 0.1° | 0.1° |
| N2 | C10 | C11 | O3 | 179.5° | 180.0° |
| N2 | C10 | C12 | C13 | 82.2° | 60.0° |
| N2 | C10 | C12 | C14 | 156.2° | 60.0° |
| N2 | C10 | C12 | S1 | 36.2° | 180.0° |
| O2 | C11 | C10 | H10 | 121.6° | 120.0° |
| O2 | C11 | O3 | HO3 | 0.0° | 0.0° |
| O3 | C11 | C10 | H10 | 59.1° | 60.0° |
| C13 | C12 | C14 | S1 | 115.9° | 120.0° |
| C13 | C12 | S1 | O4 | 70.1° | 169.1° |
| C13 | C12 | S1 | O5 | 169.3° | 60.0° |
| C13 | C12 | C10 | H10 | 156.3° | 180.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | C12 | C14 | H14 | 149.2° | 180.0° |
| C13 | C12 | C14 | H14A | 90.8° | 60.0° |
| C13 | C12 | C14 | H14B | 29.2° | 60.0° |
| C14 | C12 | S1 | O4 | 48.0° | 49.1° |
| C14 | C12 | S1 | O5 | 72.7° | 60.0° |
| C14 | C12 | C10 | H10 | 34.8° | 60.0° |
| C14 | C12 | C13 | H13 | 14.2° | 60.0° |
| C14 | C12 | C13 | H13A | 134.2° | 59.9° |
| C14 | C12 | C13 | H13B | 105.8° | 180.0° |
| C12 | C14 | H14 | H14A | 120.0° | 120.1° |
| C12 | C14 | H14 | H14B | 120.0° | 119.9° |
| C12 | C14 | H14A | H14B | 120.0° | 120.0° |
| C12 | S1 | O4 | O5 | 120.5° | 109.1° |
| S1 | C12 | C10 | H10 | 85.3° | 60.0° |
| S1 | C12 | C13 | H13 | 132.1° | 180.0° |
| S1 | C12 | C13 | H13A | 107.9° | 60.0° |
| S1 | C12 | C13 | H13B | 12.1° | 60.0° |
| S1 | C12 | C14 | H14 | 33.2° | 60.1° |
| S1 | C12 | C14 | H14A | 153.2° | 60.0° |
| S1 | C12 | C14 | H14B | 86.7° | 180.0° |
| C12 | S1 | O5 | HO5 | 122.9° | 180.0° |
| O6 | C15 | N3 | O7 | 179.2° | 180.0° |
| C15 | O6 | C16 | H16 | 117.0° | 60.0° |
| C15 | O6 | C16 | H16A | 2.9° | 60.0° |
| C15 | O6 | C16 | H16B | 123.0° | 180.0° |
| O6 | C15 | N3 | HN3 | 141.5° | 5.4° |
| N3 | C15 | O6 | C16 | 151.1° | 180.0° |
| O7 | C15 | O6 | C16 | 28.1° | 0.0° |
| O7 | C15 | N3 | HN3 | 39.3° | 174.5° |
| O6 | C16 | H16 | H16A | 120.0° | 120.0° |
| O6 | C16 | H16 | H16B | 120.0° | 120.0° |
| O6 | C16 | H16A | H16B | 120.0° | 120.0° |
| O4 | S1 | O5 | HO5 | 117.3° | 66.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H10 | C10 | N2 | HN2 | 141.2° | 102.3° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
