MXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| C1 | C9 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.52Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.50Å | |
| C6 | N1 | sing | 1.35Å | 1.49Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.39Å | |
| C7 | C8 | doub | 1.34Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.37Å | |
| C9 | O2 | doub | 1.22Å | 1.22Å | |
| C10 | O1 | doub | 1.21Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.57Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C12 | O4 | sing | 1.34Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | S1 | sing | 1.81Å | 1.82Å | |
| C15 | O7 | sing | 1.45Å | 1.40Å | |
| C16 | N4 | sing | 1.35Å | 1.38Å | |
| C16 | O7 | sing | 1.35Å | 1.35Å | |
| C16 | O8 | doub | 1.22Å | 1.21Å | |
| O5 | S1 | doub | 1.42Å | 1.49Å | |
| O6 | S1 | sing | 1.52Å | 1.67Å | |
| 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 | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | 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 | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 121.2° | 118.9° |
| C2 | C1 | C9 | 119.3° | 120.6° |
| C1 | C2 | C3 | 117.5° | 119.3° |
| C1 | C2 | H2 | 121.2° | 120.4° |
| C8 | C1 | C9 | 119.4° | 120.6° |
| C1 | C8 | C7 | 119.9° | 119.9° |
| C1 | C8 | H8 | 120.1° | 120.1° |
| C1 | C9 | N2 | 113.2° | 120.0° |
| C1 | C9 | O2 | 126.2° | 120.0° |
| C2 | C3 | C4 | 131.1° | 131.3° |
| C2 | C3 | N1 | 117.9° | 120.3° |
| C3 | C2 | H2 | 121.3° | 120.3° |
| C4 | C3 | N1 | 111.0° | 108.4° |
| C3 | C4 | C5 | 107.2° | 107.0° |
| C3 | C4 | H4 | 126.4° | 126.5° |
| C3 | N1 | C6 | 108.9° | 108.9° |
| C3 | N1 | C7 | 127.4° | 120.6° |
| C4 | C5 | C6 | 110.9° | 107.2° |
| C4 | C5 | C10 | 123.9° | 126.4° |
| C5 | C4 | H4 | 126.4° | 126.4° |
| C6 | C5 | C10 | 125.2° | 126.4° |
| C5 | C6 | N1 | 102.0° | 108.6° |
| C5 | C6 | N3 | 127.3° | 125.7° |
| C5 | C10 | O1 | 109.4° | 120.0° |
| C5 | C10 | H10 | 125.3° | 120.0° |
| N1 | C6 | N3 | 130.6° | 125.7° |
| C6 | N1 | C7 | 123.7° | 130.5° |
| C6 | N3 | C11 | 134.6° | 111.0° |
| C6 | N3 | HN3 | 101.8° | 111.0° |
| C8 | C7 | N1 | 116.2° | 121.1° |
| C8 | C7 | H7 | 121.9° | 119.5° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| N1 | C7 | H7 | 121.9° | 119.4° |
| N2 | C9 | O2 | 120.6° | 120.0° |
| C9 | N2 | HN2 | 106.9° | 120.0° |
| C9 | N2 | HN2A | 126.6° | 120.0° |
| O1 | C10 | H10 | 125.3° | 120.0° |
| C12 | C11 | C13 | 115.6° | 109.5° |
| C12 | C11 | N3 | 109.0° | 109.4° |
| C11 | C12 | O3 | 124.2° | 120.0° |
| C11 | C12 | O4 | 120.5° | 120.0° |
| C12 | C11 | H11 | 106.0° | 109.5° |
| C13 | C11 | N3 | 110.9° | 109.5° |
| C11 | C13 | C14 | 110.2° | 109.5° |
| C11 | C13 | C15 | 108.4° | 109.5° |
| C11 | C13 | S1 | 112.1° | 109.5° |
| C13 | C11 | H11 | 103.9° | 109.5° |
| N3 | C11 | H11 | 111.3° | 109.4° |
| C11 | N3 | HN3 | 101.8° | 111.0° |
| O3 | C12 | O4 | 115.3° | 120.0° |
| C12 | O4 | HO4 | 109.5° | 117.0° |
| C14 | C13 | C15 | 111.4° | 109.5° |
| C14 | C13 | S1 | 106.6° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | S1 | 108.1° | 109.5° |
| C13 | C15 | O7 | 110.5° | 109.5° |
| C13 | C15 | H15 | 109.2° | 109.5° |
| C13 | C15 | H15A | 108.9° | 109.5° |
| C13 | S1 | O5 | 108.1° | 109.5° |
| C13 | S1 | O6 | 110.0° | 103.0° |
| C15 | O7 | C16 | 118.2° | 117.0° |
| O7 | C15 | H15 | 109.1° | 109.5° |
| O7 | C15 | H15A | 108.9° | 109.5° |
| N4 | C16 | O7 | 116.7° | 120.0° |
| N4 | C16 | O8 | 120.9° | 120.0° |
| C16 | N4 | HN4 | 109.1° | 120.0° |
| C16 | N4 | HN4A | 125.5° | 120.0° |
| O7 | C16 | O8 | 122.4° | 120.0° |
| O5 | S1 | O6 | 108.5° | 103.0° |
| S1 | O6 | HO6 | 109.5° | 114.0° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| HN2 | N2 | HN2A | 126.6° | 120.0° |
| HN4 | N4 | HN4A | 125.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C9 | 179.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | N1 | 0.1° | 0.0° |
| C2 | C1 | C8 | C7 | 0.4° | 0.0° |
| C2 | C1 | C9 | N2 | 179.9° | 180.0° |
| C2 | C1 | C9 | O2 | 0.5° | 0.0° |
| C2 | C1 | C8 | H8 | 179.7° | 180.0° |
| C8 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C8 | C7 | H8 | 180.0° | 180.0° |
| C1 | C8 | C7 | N1 | 0.0° | 0.0° |
| C8 | C1 | C9 | N2 | 0.5° | 0.3° |
| C8 | C1 | C9 | O2 | 178.9° | 179.7° |
| C8 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C1 | C2 | C3 | 179.1° | 179.7° |
| C9 | C1 | C8 | C7 | 179.0° | 179.7° |
| C1 | C9 | N2 | O2 | 179.4° | 180.0° |
| C9 | C1 | C2 | H2 | 0.9° | 0.2° |
| C9 | C1 | C8 | H8 | 0.9° | 0.2° |
| C1 | C9 | N2 | HN2 | 180.0° | 0.0° |
| C1 | C9 | N2 | HN2A | 0.0° | 180.0° |
| C2 | C3 | C4 | N1 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | N1 | C6 | 179.1° | 180.0° |
| C2 | C3 | N1 | C7 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 0.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C10 | 179.2° | 180.0° |
| C4 | C3 | N1 | C6 | 0.5° | 0.1° |
| C4 | C3 | N1 | C7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 0.4° | 0.0° |
| N1 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | N1 | C6 | C5 | 0.3° | 0.0° |
| C3 | N1 | C6 | C7 | 179.6° | 179.9° |
| C3 | N1 | C6 | N3 | 178.8° | 179.9° |
| C3 | N1 | C7 | C8 | 0.4° | 0.1° |
| N1 | C3 | C2 | H2 | 179.9° | 179.9° |
| N1 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | N1 | C7 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | C10 | 179.4° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | N3 | 179.1° | 180.0° |
| C4 | C5 | C10 | O1 | 115.1° | 0.1° |
| C4 | C5 | C10 | H10 | 64.9° | 180.0° |
| C5 | C6 | N1 | N3 | 179.1° | 179.9° |
| C5 | C6 | N1 | C7 | 179.9° | 179.9° |
| C6 | C5 | C10 | O1 | 65.5° | 180.0° |
| C5 | C6 | N3 | C11 | 98.4° | 169.3° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | C5 | C10 | H10 | 114.4° | 0.1° |
| C5 | C6 | N3 | HN3 | 141.6° | 66.7° |
| C10 | C5 | C6 | N1 | 179.5° | 180.0° |
| C10 | C5 | C6 | N3 | 0.3° | 0.1° |
| C5 | C10 | O1 | H10 | 180.0° | 179.9° |
| C10 | C5 | C4 | H4 | 0.8° | 0.1° |
| C6 | N1 | C7 | C8 | 179.1° | 180.0° |
| N1 | C6 | N3 | C11 | 80.5° | 10.8° |
| C6 | N1 | C7 | H7 | 0.9° | 0.0° |
| N1 | C6 | N3 | HN3 | 39.5° | 113.2° |
| N3 | C6 | N1 | C7 | 0.8° | 0.0° |
| C6 | N3 | C11 | C12 | 86.4° | 87.0° |
| C6 | N3 | C11 | C13 | 145.2° | 153.0° |
| C6 | N3 | C11 | HN3 | 120.0° | 124.0° |
| C6 | N3 | C11 | H11 | 30.1° | 33.0° |
| C8 | C7 | N1 | H7 | 180.0° | 180.0° |
| N1 | C7 | C8 | H8 | 180.0° | 179.9° |
| C9 | N2 | HN2 | HN2A | 180.0° | 179.9° |
| O2 | C9 | N2 | HN2 | 0.6° | 180.0° |
| O2 | C9 | N2 | HN2A | 179.4° | 0.0° |
| C12 | C11 | C13 | N3 | 124.7° | 120.0° |
| C12 | C11 | C13 | H11 | 115.7° | 120.0° |
| C12 | C11 | N3 | H11 | 116.5° | 120.0° |
| C11 | C12 | O3 | O4 | 179.6° | 180.0° |
| C12 | C11 | C13 | C14 | 42.2° | 65.0° |
| C12 | C11 | C13 | C15 | 80.0° | 55.0° |
| C12 | C11 | C13 | S1 | 160.8° | 175.0° |
| C12 | C11 | N3 | HN3 | 33.6° | 37.0° |
| C11 | C12 | O4 | HO4 | 179.6° | 180.0° |
| C13 | C11 | N3 | H11 | 115.1° | 120.0° |
| C13 | C11 | C12 | O3 | 124.5° | 120.0° |
| C13 | C11 | C12 | O4 | 55.1° | 60.0° |
| C11 | C13 | C14 | C15 | 120.4° | 120.0° |
| C11 | C13 | C14 | S1 | 121.9° | 120.0° |
| C11 | C13 | C15 | S1 | 121.7° | 120.0° |
| C11 | C13 | C15 | O7 | 77.7° | 180.0° |
| C11 | C13 | S1 | O5 | 178.9° | 169.0° |
| C11 | C13 | S1 | O6 | 60.7° | 60.0° |
| C11 | C13 | C14 | H14 | 115.4° | 60.0° |
| C11 | C13 | C14 | H14A | 4.6° | 180.0° |
| C11 | C13 | C14 | H14B | 124.6° | 60.0° |
| C11 | C13 | C15 | H15 | 162.3° | 60.0° |
| C11 | C13 | C15 | H15A | 41.9° | 60.0° |
| C13 | C11 | N3 | HN3 | 94.8° | 83.0° |
| N3 | C11 | C12 | O3 | 1.1° | 0.0° |
| N3 | C11 | C12 | O4 | 179.3° | 180.0° |
| N3 | C11 | C13 | C14 | 82.5° | 55.0° |
| N3 | C11 | C13 | C15 | 155.3° | 175.0° |
| N3 | C11 | C13 | S1 | 36.1° | 65.0° |
| O3 | C12 | C11 | H11 | 121.0° | 120.0° |
| O3 | C12 | O4 | HO4 | 0.0° | 0.0° |
| O4 | C12 | C11 | H11 | 59.4° | 60.0° |
| C14 | C13 | C15 | S1 | 116.9° | 120.0° |
| C14 | C13 | C15 | O7 | 43.7° | 60.0° |
| C14 | C13 | S1 | O5 | 60.4° | 71.0° |
| C14 | C13 | S1 | O6 | 178.7° | 180.0° |
| C14 | C13 | C11 | H11 | 157.9° | 175.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 76.3° | 180.0° |
| C14 | C13 | C15 | H15A | 163.3° | 60.0° |
| C13 | C15 | O7 | H15 | 120.0° | 120.0° |
| C13 | C15 | O7 | H15A | 119.6° | 120.0° |
| C13 | C15 | O7 | C16 | 179.5° | 180.0° |
| C15 | C13 | S1 | O5 | 59.5° | 49.0° |
| C15 | C13 | S1 | O6 | 58.7° | 60.0° |
| C15 | C13 | C11 | H11 | 35.7° | 65.0° |
| C15 | C13 | C14 | H14 | 5.0° | 180.0° |
| C15 | C13 | C14 | H14A | 125.0° | 60.0° |
| C15 | C13 | C14 | H14B | 115.0° | 60.0° |
| C13 | C15 | H15 | H15A | 119.6° | 120.0° |
| S1 | C13 | C15 | O7 | 160.6° | 60.0° |
| C13 | S1 | O5 | O6 | 119.2° | 109.0° |
| S1 | C13 | C11 | H11 | 83.5° | 55.0° |
| S1 | C13 | C14 | H14 | 122.7° | 60.0° |
| S1 | C13 | C14 | H14A | 117.3° | 60.0° |
| S1 | C13 | C14 | H14B | 2.7° | 180.0° |
| S1 | C13 | C15 | H15 | 40.6° | 60.0° |
| S1 | C13 | C15 | H15A | 79.8° | 180.0° |
| C13 | S1 | O6 | HO6 | 122.7° | 180.0° |
| C15 | O7 | C16 | N4 | 32.9° | 180.0° |
| C15 | O7 | C16 | O8 | 147.6° | 0.0° |
| O7 | C15 | H15 | H15A | 119.6° | 120.0° |
| N4 | C16 | O7 | O8 | 179.4° | 180.0° |
| C16 | N4 | HN4 | HN4A | 180.0° | 180.0° |
| C16 | O7 | C15 | H15 | 60.4° | 60.0° |
| C16 | O7 | C15 | H15A | 59.9° | 60.0° |
| O7 | C16 | N4 | HN4 | 0.0° | 0.0° |
| O7 | C16 | N4 | HN4A | 180.0° | 180.0° |
| O8 | C16 | N4 | HN4 | 179.4° | 180.0° |
| O8 | C16 | N4 | HN4A | 0.6° | 0.0° |
| O5 | S1 | O6 | HO6 | 119.2° | 66.2° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H11 | C11 | N3 | HN3 | 150.2° | 157.0° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
