NUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C1 | 119.8° | 119.9° |
| C14 | C13 | C4 | 121.4° | 120.1° |
| C14 | C13 | H7 | 119.3° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C14 | C1 | O1 | 120.7° | 120.1° |
| C14 | C1 | C2 | 119.8° | 119.9° |
| C1 | C14 | H10 | 120.1° | 120.0° |
| C13 | C4 | C5 | 121.3° | 120.0° |
| C13 | C4 | C3 | 117.8° | 120.1° |
| C4 | C13 | H7 | 119.3° | 119.9° |
| O1 | C1 | C2 | 119.5° | 120.0° |
| C1 | O1 | H14 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | H11 | 120.2° | 120.0° |
| C5 | C6 | N1 | 112.7° | 109.5° |
| C6 | C5 | C4 | 112.1° | 109.5° |
| C6 | C5 | H2 | 108.8° | 109.5° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| C5 | C6 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 108.7° | 109.5° |
| C6 | N1 | C7 | 122.0° | 120.0° |
| C6 | N1 | H1 | 119.0° | 120.0° |
| N1 | C6 | H4 | 108.7° | 109.4° |
| N1 | C6 | H5 | 108.7° | 109.5° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C4 | C5 | H2 | 108.8° | 109.4° |
| C4 | C5 | H3 | 108.8° | 109.5° |
| C4 | C3 | C2 | 121.6° | 120.1° |
| C4 | C3 | H12 | 119.2° | 119.9° |
| N1 | C7 | C8 | 115.5° | 120.0° |
| N1 | C7 | O2 | 124.0° | 120.0° |
| C7 | N1 | H1 | 119.0° | 120.0° |
| C3 | C2 | H11 | 120.2° | 120.1° |
| C2 | C3 | H12 | 119.2° | 120.0° |
| C12 | N2 | C8 | 116.8° | 121.7° |
| N2 | C12 | C11 | 123.8° | 120.9° |
| N2 | C12 | H9 | 118.1° | 119.6° |
| N2 | C8 | C7 | 117.0° | 119.7° |
| N2 | C8 | C9 | 123.3° | 120.6° |
| C12 | C11 | C10 | 118.5° | 119.4° |
| C12 | C11 | H8 | 120.8° | 120.4° |
| C11 | C12 | H9 | 118.1° | 119.5° |
| C8 | C7 | O2 | 120.5° | 120.0° |
| C7 | C8 | C9 | 119.6° | 119.7° |
| C8 | C9 | C10 | 118.6° | 119.1° |
| C8 | C9 | H13 | 120.7° | 120.5° |
| C11 | C10 | C9 | 119.0° | 118.4° |
| C11 | C10 | H6 | 120.5° | 120.7° |
| C10 | C11 | H8 | 120.8° | 120.3° |
| C9 | C10 | H6 | 120.5° | 120.8° |
| C10 | C9 | H13 | 120.7° | 120.4° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C1 | H10 | 180.0° | 179.9° |
| C14 | C13 | C4 | H7 | 180.0° | 179.9° |
| C13 | C14 | C1 | O1 | 179.9° | 180.0° |
| C13 | C14 | C1 | C2 | 0.0° | 0.3° |
| C14 | C13 | C4 | C5 | 179.6° | 180.0° |
| C14 | C13 | C4 | C3 | 0.2° | 0.3° |
| C1 | C14 | C13 | C4 | 0.0° | 0.0° |
| C14 | C1 | O1 | C2 | 179.9° | 179.6° |
| C14 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C14 | C13 | H7 | 179.9° | 179.9° |
| C14 | C1 | C2 | H11 | 179.9° | 180.0° |
| C14 | C1 | O1 | H14 | 180.0° | 90.3° |
| C13 | C4 | C5 | C6 | 80.3° | 89.7° |
| C13 | C4 | C5 | C3 | 179.8° | 179.7° |
| C13 | C4 | C3 | C2 | 0.3° | 0.3° |
| C13 | C4 | C5 | H2 | 40.1° | 30.3° |
| C13 | C4 | C5 | H3 | 159.3° | 150.3° |
| C4 | C13 | C14 | H10 | 179.9° | 179.9° |
| C13 | C4 | C3 | H12 | 179.8° | 179.7° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C14 | H10 | 0.1° | 0.1° |
| O1 | C1 | C2 | H11 | 0.2° | 0.4° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C2 | C1 | C14 | H10 | 180.0° | 179.8° |
| C1 | C2 | C3 | H12 | 179.8° | 179.9° |
| C2 | C1 | O1 | H14 | 0.1° | 90.0° |
| C5 | C6 | N1 | H4 | 120.5° | 120.0° |
| C5 | C6 | N1 | H5 | 120.5° | 120.1° |
| C6 | C5 | C4 | H2 | 120.4° | 120.1° |
| C6 | C5 | C4 | H3 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 99.5° | 89.9° |
| C5 | C6 | N1 | C7 | 80.0° | 180.0° |
| C5 | C6 | N1 | H1 | 100.0° | 0.2° |
| C6 | C5 | H2 | H3 | 118.8° | 120.0° |
| C5 | C6 | H4 | H5 | 118.5° | 120.0° |
| N1 | C6 | C5 | C4 | 171.1° | 180.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 177.9° | 179.7° |
| C6 | N1 | C7 | O2 | 1.0° | 0.2° |
| N1 | C6 | C5 | H2 | 68.5° | 60.0° |
| N1 | C6 | C5 | H3 | 50.7° | 60.0° |
| N1 | C6 | H4 | H5 | 118.5° | 120.0° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C5 | H2 | H3 | 118.8° | 120.0° |
| C4 | C5 | C6 | H4 | 68.4° | 60.0° |
| C4 | C5 | C6 | H5 | 50.6° | 60.0° |
| C5 | C4 | C13 | H7 | 0.4° | 0.1° |
| C5 | C4 | C3 | H12 | 0.4° | 0.1° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 140.2° | 150.0° |
| C3 | C4 | C5 | H3 | 21.0° | 30.0° |
| C3 | C4 | C13 | H7 | 179.8° | 179.8° |
| C4 | C3 | C2 | H11 | 179.7° | 179.7° |
| N1 | C7 | C8 | N2 | 20.0° | 0.2° |
| N1 | C7 | C8 | O2 | 179.0° | 179.9° |
| N1 | C7 | C8 | C9 | 159.7° | 180.0° |
| C7 | N1 | C6 | H4 | 159.5° | 60.0° |
| C7 | N1 | C6 | H5 | 40.4° | 59.9° |
| N2 | C12 | C11 | H9 | 180.0° | 179.7° |
| C12 | N2 | C8 | C7 | 179.6° | 180.0° |
| C12 | N2 | C8 | C9 | 0.0° | 0.2° |
| N2 | C12 | C11 | C10 | 0.1° | 0.3° |
| N2 | C12 | C11 | H8 | 179.9° | 179.9° |
| C8 | N2 | C12 | C11 | 0.2° | 0.1° |
| N2 | C8 | C7 | C9 | 179.6° | 179.8° |
| N2 | C8 | C7 | O2 | 161.1° | 179.7° |
| N2 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | N2 | C12 | H9 | 179.7° | 179.7° |
| N2 | C8 | C9 | H13 | 179.7° | 179.8° |
| C12 | C11 | C10 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.3° | 0.2° |
| C12 | C11 | C10 | H6 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | C7 | N1 | H1 | 2.1° | 0.0° |
| C7 | C8 | C9 | H13 | 0.1° | 0.0° |
| O2 | C7 | C8 | C9 | 19.3° | 0.0° |
| O2 | C7 | N1 | H1 | 179.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | H6 | 179.5° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C11 | C10 | C9 | H13 | 179.5° | 180.0° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| H1 | N1 | C6 | H4 | 20.5° | 119.7° |
| H1 | N1 | C6 | H5 | 139.6° | 120.3° |
| H2 | C5 | C6 | H4 | 52.0° | 60.0° |
| H2 | C5 | C6 | H5 | 171.0° | 180.0° |
| H3 | C5 | C6 | H4 | 171.2° | 180.0° |
| H3 | C5 | C6 | H5 | 69.8° | 60.0° |
| H6 | C10 | C11 | H8 | 0.3° | 0.1° |
| H6 | C10 | C9 | H13 | 0.5° | 0.1° |
| H7 | C13 | C14 | H10 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.2° |
| H11 | C2 | C3 | H12 | 0.2° | 0.3° |
