UMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C14 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N3 | C13 | 109.0° | 109.8° |
| N3 | C12 | C5 | 110.3° | 110.0° |
| C12 | N3 | H12 | 125.5° | 125.1° |
| N3 | C12 | H11 | 124.8° | 125.0° |
| N3 | C13 | C14 | 130.2° | 133.5° |
| N3 | C13 | C4 | 107.5° | 107.2° |
| C13 | N3 | H12 | 125.5° | 125.1° |
| C12 | C5 | C6 | 127.6° | 126.5° |
| C12 | C5 | C4 | 106.1° | 107.0° |
| C5 | C12 | H11 | 124.8° | 125.0° |
| C6 | C5 | C4 | 126.3° | 126.5° |
| C5 | C6 | C7 | 113.5° | 109.4° |
| C5 | C6 | H5 | 108.4° | 109.5° |
| C5 | C6 | H4 | 108.4° | 109.5° |
| C5 | C4 | C13 | 107.0° | 106.0° |
| C5 | C4 | C3 | 134.2° | 134.0° |
| C14 | C13 | C4 | 122.3° | 119.3° |
| C13 | C14 | C1 | 117.2° | 119.8° |
| C13 | C14 | H13 | 121.4° | 120.1° |
| C13 | C4 | C3 | 118.8° | 119.9° |
| C6 | C7 | C8 | 112.4° | 109.4° |
| C6 | C7 | H6 | 108.7° | 109.4° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C7 | C6 | H5 | 108.4° | 109.4° |
| C7 | C6 | H4 | 108.5° | 109.4° |
| C14 | C1 | C2 | 121.6° | 120.7° |
| C14 | C1 | H1 | 119.2° | 119.6° |
| C1 | C14 | H13 | 121.4° | 120.1° |
| C4 | C3 | C2 | 118.9° | 119.8° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.5° |
| C2 | C1 | H1 | 119.2° | 119.7° |
| C1 | C2 | H2 | 119.4° | 119.8° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| C3 | C2 | H2 | 119.4° | 119.7° |
| C7 | C8 | C9 | 122.9° | 120.5° |
| C7 | C8 | N2 | 116.4° | 120.5° |
| C8 | C7 | H6 | 108.7° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C9 | C8 | N2 | 120.8° | 119.1° |
| C8 | C9 | C10 | 117.7° | 118.4° |
| C8 | C9 | H8 | 121.2° | 120.8° |
| C8 | N2 | C11 | 116.8° | 120.8° |
| C9 | C10 | N1 | 122.6° | 119.1° |
| C10 | C9 | H8 | 121.2° | 120.8° |
| C9 | C10 | H9 | 118.7° | 120.5° |
| N2 | C11 | N1 | 127.0° | 121.8° |
| N2 | C11 | H10 | 116.5° | 119.1° |
| C10 | N1 | C11 | 115.2° | 120.8° |
| N1 | C10 | H9 | 118.7° | 120.4° |
| N1 | C11 | H10 | 116.5° | 119.1° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H5 | C6 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N3 | C13 | H12 | 180.0° | 180.0° |
| N3 | C12 | C5 | H11 | 180.0° | 179.1° |
| N3 | C12 | C5 | C6 | 179.6° | 179.9° |
| N3 | C12 | C5 | C4 | 0.3° | 0.8° |
| C12 | N3 | C13 | C14 | 180.0° | 180.0° |
| C12 | N3 | C13 | C4 | 0.1° | 0.5° |
| C13 | N3 | C12 | C5 | 0.1° | 0.9° |
| N3 | C13 | C4 | C5 | 0.2° | 0.0° |
| N3 | C13 | C14 | C4 | 179.9° | 179.5° |
| N3 | C13 | C14 | C1 | 180.0° | 180.0° |
| N3 | C13 | C4 | C3 | 179.9° | 179.6° |
| C13 | N3 | C12 | H11 | 179.9° | 180.0° |
| N3 | C13 | C14 | H13 | 0.0° | 0.0° |
| C12 | C5 | C6 | C4 | 179.2° | 178.9° |
| C12 | C5 | C4 | C13 | 0.3° | 0.5° |
| C12 | C5 | C6 | C7 | 129.4° | 93.9° |
| C12 | C5 | C4 | C3 | 179.9° | 179.0° |
| C12 | C5 | C6 | H5 | 8.8° | 146.2° |
| C12 | C5 | C6 | H4 | 110.0° | 26.1° |
| C5 | C12 | N3 | H12 | 179.8° | 179.2° |
| C6 | C5 | C4 | C13 | 179.7° | 179.5° |
| C5 | C6 | C7 | H5 | 120.6° | 120.0° |
| C5 | C6 | C7 | H4 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C7 | C8 | 171.2° | 180.0° |
| C5 | C6 | C7 | H6 | 50.8° | 60.0° |
| C5 | C6 | C7 | H7 | 68.3° | 60.0° |
| C5 | C6 | H5 | H4 | 118.1° | 120.1° |
| C6 | C5 | C12 | H11 | 0.4° | 1.0° |
| C5 | C4 | C13 | C14 | 179.9° | 179.6° |
| C5 | C4 | C13 | C3 | 179.7° | 179.6° |
| C4 | C5 | C6 | C7 | 49.8° | 85.0° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 170.4° | 34.9° |
| C4 | C5 | C6 | H4 | 70.8° | 155.0° |
| C5 | C4 | C3 | H3 | 0.3° | 0.5° |
| C4 | C5 | C12 | H11 | 179.8° | 179.9° |
| C13 | C14 | C1 | H13 | 180.0° | 180.0° |
| C14 | C13 | C4 | C3 | 0.2° | 0.8° |
| C13 | C14 | C1 | C2 | 0.0° | 0.0° |
| C13 | C14 | C1 | H1 | 180.0° | 179.7° |
| C14 | C13 | N3 | H12 | 0.1° | 0.0° |
| C4 | C13 | C14 | C1 | 0.1° | 0.5° |
| C13 | C4 | C3 | C2 | 0.2° | 0.5° |
| C4 | C13 | N3 | H12 | 180.0° | 179.5° |
| C13 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C13 | C14 | H13 | 179.9° | 179.5° |
| C6 | C7 | C8 | H6 | 120.5° | 120.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 88.9° | 125.0° |
| C6 | C7 | C8 | N2 | 90.6° | 55.0° |
| C6 | C7 | H6 | H7 | 118.6° | 120.0° |
| C7 | C6 | H5 | H4 | 118.2° | 120.0° |
| C14 | C1 | C2 | H1 | 180.0° | 179.7° |
| C14 | C1 | C2 | C3 | 0.1° | 0.3° |
| C14 | C1 | C2 | H2 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.5° |
| C2 | C1 | C14 | H13 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C7 | C8 | C9 | N2 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | N2 | C11 | 179.9° | 180.0° |
| C8 | C7 | H6 | H7 | 118.7° | 120.1° |
| C7 | C8 | C9 | H8 | 0.1° | 0.0° |
| C8 | C7 | C6 | H5 | 68.2° | 60.0° |
| C8 | C7 | C6 | H4 | 50.6° | 60.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | N2 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | N1 | 0.0° | 0.0° |
| C9 | C8 | C7 | H6 | 150.7° | 115.0° |
| C9 | C8 | C7 | H7 | 31.5° | 5.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| N2 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | N2 | C11 | N1 | 0.3° | 0.1° |
| N2 | C8 | C7 | H6 | 29.8° | 64.9° |
| N2 | C8 | C7 | H7 | 148.9° | 175.0° |
| N2 | C8 | C9 | H8 | 179.6° | 180.0° |
| C8 | N2 | C11 | H10 | 179.7° | 180.0° |
| C9 | C10 | N1 | H9 | 180.0° | 180.0° |
| C9 | C10 | N1 | C11 | 0.2° | 0.0° |
| N2 | C11 | N1 | C10 | 0.1° | 0.1° |
| N2 | C11 | N1 | H10 | 180.0° | 179.9° |
| N1 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | N1 | C11 | H10 | 180.0° | 180.0° |
| C11 | N1 | C10 | H9 | 179.8° | 180.0° |
| H6 | C7 | C6 | H5 | 171.4° | NaN° |
| H6 | C7 | C6 | H4 | 69.8° | 60.0° |
| H7 | C7 | C6 | H5 | 52.3° | 60.0° |
| H7 | C7 | C6 | H4 | 171.1° | 180.0° |
| H8 | C9 | C10 | H9 | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C14 | H13 | 0.1° | 0.3° |
| H12 | N3 | C12 | H11 | 0.1° | 0.1° |
| H3 | C3 | C2 | H2 | 0.1° | 0.6° |
