ZMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O | sing | 1.44Å | 1.45Å | |
| C13 | O1 | sing | 1.44Å | 1.43Å | |
| O | C3 | sing | 1.37Å | 1.37Å | |
| O1 | C2 | sing | 1.37Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.58Å | |
| N | C7 | sing | 1.47Å | 1.56Å | |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C13 | O1 | 108.1° | 103.7° |
| C13 | O | C3 | 107.2° | 105.5° |
| O | C13 | H7 | 109.8° | 110.6° |
| O | C13 | H15 | 109.8° | 110.6° |
| C13 | O1 | C2 | 106.3° | 105.5° |
| O1 | C13 | H7 | 109.8° | 110.5° |
| O1 | C13 | H15 | 109.8° | 110.6° |
| O | C3 | C2 | 108.2° | 108.7° |
| O | C3 | C4 | 128.5° | 131.5° |
| O1 | C2 | C3 | 110.2° | 108.6° |
| O1 | C2 | C1 | 127.8° | 131.5° |
| C2 | C3 | C4 | 123.3° | 119.8° |
| C3 | C2 | C1 | 121.9° | 119.8° |
| C3 | C4 | C5 | 113.7° | 120.0° |
| C3 | C4 | H1 | 123.2° | 120.0° |
| C2 | C1 | C | 115.5° | 120.0° |
| C2 | C1 | H11 | 122.2° | 120.0° |
| C4 | C5 | C | 122.6° | 120.1° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| C5 | C4 | H1 | 123.2° | 120.0° |
| C1 | C | C5 | 123.0° | 120.1° |
| C1 | C | H10 | 118.5° | 119.9° |
| C | C1 | H11 | 122.2° | 120.0° |
| C6 | N | C7 | 114.9° | 111.0° |
| N | C6 | C5 | 108.0° | 109.5° |
| N | C6 | H2 | 109.8° | 109.4° |
| N | C6 | H3 | 109.8° | 109.5° |
| C6 | N | H8 | 108.1° | 111.0° |
| N | C7 | C8 | 111.2° | 109.5° |
| N | C7 | H4 | 109.0° | 109.5° |
| N | C7 | H5 | 109.0° | 109.5° |
| C7 | N | H8 | 108.1° | 111.0° |
| C | C5 | C6 | 119.4° | 120.0° |
| C5 | C | H10 | 118.5° | 119.9° |
| C5 | C6 | H2 | 109.8° | 109.4° |
| C5 | C6 | H3 | 109.8° | 109.5° |
| C11 | C12 | C8 | 117.7° | 119.2° |
| C12 | C11 | N1 | 122.8° | 120.7° |
| C12 | C11 | H12 | 118.6° | 119.7° |
| C11 | C12 | H13 | 121.1° | 120.4° |
| C12 | C8 | C7 | 120.8° | 120.8° |
| C12 | C8 | C9 | 120.6° | 118.4° |
| C8 | C12 | H13 | 121.2° | 120.4° |
| C11 | N1 | C10 | 118.0° | 121.8° |
| N1 | C11 | H12 | 118.6° | 119.6° |
| C7 | C8 | C9 | 118.7° | 120.8° |
| C8 | C7 | H4 | 109.1° | 109.5° |
| C8 | C7 | H5 | 109.0° | 109.5° |
| C8 | C9 | C10 | 117.6° | 119.1° |
| C8 | C9 | H14 | 121.2° | 120.5° |
| N1 | C10 | C9 | 123.4° | 120.8° |
| N1 | C10 | H6 | 118.3° | 119.7° |
| C9 | C10 | H6 | 118.3° | 119.6° |
| C10 | C9 | H14 | 121.2° | 120.4° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H7 | C13 | H15 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C13 | O1 | H7 | 119.8° | 118.5° |
| O | C13 | O1 | H15 | 119.8° | 118.6° |
| O | C13 | O1 | C2 | 0.1° | 27.3° |
| C13 | O | C3 | C2 | 0.1° | 17.2° |
| C13 | O | C3 | C4 | 179.7° | 162.3° |
| O | C13 | H7 | H15 | 120.7° | 122.8° |
| O1 | C13 | O | C3 | 0.0° | 27.2° |
| C13 | O1 | C2 | C3 | 0.2° | 17.5° |
| C13 | O1 | C2 | C1 | 180.0° | 162.7° |
| O1 | C13 | H7 | H15 | 120.6° | 122.9° |
| O | C3 | C2 | O1 | 0.2° | 0.2° |
| O | C3 | C2 | C4 | 179.8° | 179.5° |
| O | C3 | C2 | C1 | 180.0° | 180.0° |
| O | C3 | C4 | C5 | 179.5° | 179.8° |
| O | C3 | C4 | H1 | 0.5° | 0.4° |
| C3 | O | C13 | H7 | 119.8° | 145.7° |
| C3 | O | C13 | H15 | 119.8° | 91.5° |
| O1 | C2 | C3 | C1 | 179.8° | 179.8° |
| O1 | C2 | C3 | C4 | 179.6° | 179.7° |
| O1 | C2 | C1 | C | 179.5° | 180.0° |
| C2 | O1 | C13 | H7 | 119.9° | 145.8° |
| O1 | C2 | C1 | H11 | 0.5° | 0.0° |
| C2 | O1 | C13 | H15 | 119.7° | 91.3° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C | 0.3° | 0.3° |
| C2 | C3 | C4 | H1 | 179.7° | 179.8° |
| C3 | C2 | C1 | H11 | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 0.2° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.7° | 0.2° |
| C3 | C4 | C5 | C6 | 178.0° | 179.8° |
| C2 | C1 | C | H11 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C2 | C1 | C | H10 | 179.8° | 180.0° |
| C4 | C5 | C | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | N | 123.0° | 90.0° |
| C4 | C5 | C | C6 | 178.7° | 180.0° |
| C4 | C5 | C6 | H2 | 3.2° | 150.0° |
| C4 | C5 | C6 | H3 | 117.2° | 30.0° |
| C4 | C5 | C | H10 | 179.3° | 180.0° |
| C1 | C | C5 | H10 | 180.0° | 180.0° |
| C1 | C | C5 | C6 | 178.0° | 180.0° |
| C6 | N | C7 | H8 | 120.8° | 123.9° |
| N | C6 | C5 | C | 55.8° | 89.9° |
| N | C6 | C5 | H2 | 119.8° | 119.9° |
| N | C6 | C5 | H3 | 119.8° | 120.1° |
| C6 | N | C7 | C8 | 130.0° | 180.0° |
| N | C6 | H2 | H3 | 120.7° | 120.0° |
| C6 | N | C7 | H4 | 109.7° | 59.9° |
| C6 | N | C7 | H5 | 9.7° | 60.0° |
| C7 | N | C6 | C5 | 87.1° | 180.0° |
| N | C7 | C8 | C12 | 88.9° | 90.0° |
| N | C7 | C8 | H4 | 120.2° | 120.1° |
| N | C7 | C8 | H5 | 120.3° | 120.0° |
| N | C7 | C8 | C9 | 91.4° | 90.0° |
| C7 | N | C6 | H2 | 153.1° | 60.0° |
| C7 | N | C6 | H3 | 32.6° | 60.0° |
| N | C7 | H4 | H5 | 119.2° | 120.0° |
| C | C5 | C4 | H1 | 179.3° | 179.9° |
| C | C5 | C6 | H2 | 175.5° | 30.0° |
| C | C5 | C6 | H3 | 64.0° | 150.0° |
| C5 | C | C1 | H11 | 179.9° | 180.0° |
| C6 | C5 | C4 | H1 | 2.0° | 0.0° |
| C5 | C6 | H2 | H3 | 120.7° | 120.0° |
| C5 | C6 | N | H8 | 152.1° | 56.1° |
| C6 | C5 | C | H10 | 2.0° | 0.0° |
| C11 | C12 | C8 | H13 | 180.0° | 180.0° |
| C12 | C11 | N1 | H12 | 180.0° | 179.9° |
| C11 | C12 | C8 | C7 | 179.6° | 180.0° |
| C11 | C12 | C8 | C9 | 0.1° | 0.0° |
| C12 | C11 | N1 | C10 | 0.2° | 0.1° |
| C8 | C12 | C11 | N1 | 0.3° | 0.1° |
| C12 | C8 | C7 | C9 | 179.7° | 180.0° |
| C12 | C8 | C9 | C10 | 0.1° | 0.0° |
| C12 | C8 | C7 | H4 | 31.4° | 30.0° |
| C12 | C8 | C7 | H5 | 150.8° | 149.9° |
| C8 | C12 | C11 | H12 | 179.7° | 180.0° |
| C12 | C8 | C9 | H14 | 179.9° | 179.9° |
| C11 | N1 | C10 | C9 | 0.0° | 0.0° |
| C11 | N1 | C10 | H6 | 180.0° | 180.0° |
| N1 | C11 | C12 | H13 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | C7 | H4 | H5 | 119.2° | 120.0° |
| C8 | C7 | N | H8 | 9.2° | 56.1° |
| C7 | C8 | C12 | H13 | 0.5° | 0.0° |
| C7 | C8 | C9 | H14 | 0.2° | 0.1° |
| C8 | C9 | C10 | N1 | 0.2° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | H4 | 148.3° | 150.0° |
| C9 | C8 | C7 | H5 | 28.9° | 30.1° |
| C8 | C9 | C10 | H6 | 179.8° | 180.0° |
| C9 | C8 | C12 | H13 | 179.8° | 180.0° |
| N1 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | N1 | C11 | H12 | 179.8° | 180.0° |
| N1 | C10 | C9 | H14 | 179.8° | 180.0° |
| H2 | C6 | N | H8 | 32.3° | 176.0° |
| H3 | C6 | N | H8 | 88.2° | 64.0° |
| H4 | C7 | N | H8 | 129.5° | 64.0° |
| H5 | C7 | N | H8 | 111.1° | 176.1° |
| H6 | C10 | C9 | H14 | 0.2° | 0.1° |
| H10 | C | C1 | H11 | 0.1° | 0.0° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
