LHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C8 | 107.6° | 108.8° |
| N2 | N3 | C9 | 123.6° | 127.2° |
| N2 | N3 | C13 | 110.0° | 108.3° |
| N2 | C8 | C7 | 109.6° | 108.1° |
| N2 | C8 | H4 | 125.2° | 125.9° |
| C9 | C10 | C11 | 112.1° | 109.6° |
| C10 | C9 | N3 | 107.7° | 108.8° |
| C9 | C10 | H5 | 108.8° | 109.5° |
| C9 | C10 | H6 | 108.8° | 109.5° |
| C10 | C9 | H15 | 109.9° | 109.6° |
| C10 | C9 | H16 | 109.9° | 109.6° |
| C10 | C11 | C12 | 117.0° | 109.1° |
| C11 | C10 | H5 | 108.8° | 109.5° |
| C11 | C10 | H6 | 108.8° | 109.5° |
| C10 | C11 | H8 | 107.5° | 109.5° |
| C10 | C11 | H9 | 107.6° | 109.5° |
| C9 | N3 | C13 | 126.4° | 124.4° |
| N3 | C9 | H15 | 109.9° | 109.5° |
| N3 | C9 | H16 | 109.9° | 109.6° |
| N3 | C13 | C7 | 107.2° | 107.7° |
| N3 | C13 | C12 | 122.0° | 124.6° |
| C8 | C7 | C13 | 105.6° | 107.0° |
| C8 | C7 | C6 | 127.0° | 126.5° |
| C7 | C8 | H4 | 125.2° | 125.9° |
| C7 | C13 | C12 | 130.8° | 127.7° |
| C13 | C7 | C6 | 127.4° | 126.5° |
| C13 | C12 | C11 | 112.2° | 108.2° |
| C13 | C12 | H10 | 108.8° | 109.7° |
| C13 | C12 | H11 | 108.8° | 109.7° |
| C7 | C6 | N1 | 117.8° | 120.0° |
| C7 | C6 | O1 | 119.7° | 120.0° |
| C12 | C11 | H8 | 107.5° | 109.6° |
| C12 | C11 | H9 | 107.6° | 109.6° |
| C11 | C12 | H10 | 108.8° | 109.7° |
| C11 | C12 | H11 | 108.8° | 109.7° |
| N1 | C6 | O1 | 122.5° | 120.0° |
| C6 | N1 | C5 | 122.3° | 120.0° |
| C6 | N1 | H1 | 118.8° | 120.0° |
| N1 | C5 | C4 | 113.6° | 109.5° |
| C5 | N1 | H1 | 118.8° | 119.9° |
| N1 | C5 | H2 | 108.4° | 109.5° |
| N1 | C5 | H3 | 108.4° | 109.4° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C5 | C4 | C14 | 121.0° | 120.0° |
| C4 | C5 | H2 | 108.4° | 109.5° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C3 | C4 | C14 | 118.2° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C4 | C3 | H14 | 119.4° | 119.9° |
| C4 | C14 | C15 | 121.3° | 120.0° |
| C4 | C14 | H12 | 119.4° | 120.0° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C3 | C2 | H13 | 120.8° | 120.0° |
| C2 | C3 | H14 | 119.4° | 120.0° |
| C14 | C15 | C1 | 118.3° | 120.0° |
| C14 | C15 | H7 | 120.9° | 120.0° |
| C15 | C14 | H12 | 119.4° | 120.0° |
| C2 | C1 | C15 | 122.7° | 120.0° |
| C2 | C1 | F1 | 118.5° | 120.0° |
| C1 | C2 | H13 | 120.8° | 120.1° |
| C15 | C1 | F1 | 118.8° | 120.0° |
| C1 | C15 | H7 | 120.9° | 120.0° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.8° |
| H15 | C9 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C9 | C10 | 146.4° | 162.4° |
| N2 | N3 | C9 | C13 | 178.6° | 179.8° |
| N3 | N2 | C8 | C7 | 0.9° | 0.3° |
| N2 | N3 | C13 | C7 | 1.3° | 0.2° |
| N2 | N3 | C13 | C12 | 179.3° | 179.9° |
| N3 | N2 | C8 | H4 | 179.1° | 179.8° |
| N2 | N3 | C9 | H15 | 93.9° | 77.8° |
| N2 | N3 | C9 | H16 | 26.7° | 42.5° |
| C8 | N2 | N3 | C9 | 179.9° | 179.7° |
| C8 | N2 | N3 | C13 | 1.4° | 0.1° |
| N2 | C8 | C7 | H4 | 180.0° | 179.9° |
| N2 | C8 | C7 | C13 | 0.1° | 0.4° |
| N2 | C8 | C7 | C6 | 179.1° | 180.0° |
| C9 | C10 | C11 | H5 | 120.4° | 120.1° |
| C9 | C10 | C11 | H6 | 120.4° | 120.1° |
| C10 | C9 | N3 | H15 | 119.7° | 119.9° |
| C10 | C9 | N3 | H16 | 119.7° | 119.8° |
| C10 | C9 | N3 | C13 | 32.2° | 17.4° |
| C9 | C10 | C11 | C12 | 46.7° | 69.2° |
| C9 | C10 | H5 | H6 | 118.8° | 119.9° |
| C9 | C10 | C11 | H8 | 167.8° | 50.7° |
| C9 | C10 | C11 | H9 | 74.4° | 170.8° |
| C10 | C9 | H15 | H16 | 120.8° | 120.4° |
| C11 | C10 | C9 | N3 | 52.8° | 50.6° |
| C10 | C11 | C12 | C13 | 13.6° | 48.3° |
| C10 | C11 | C12 | H8 | 121.1° | 119.8° |
| C10 | C11 | C12 | H9 | 121.1° | 119.9° |
| C11 | C10 | H5 | H6 | 118.8° | 119.9° |
| C10 | C11 | H8 | H9 | 116.6° | 120.1° |
| C10 | C11 | C12 | H10 | 134.0° | 71.4° |
| C10 | C11 | C12 | H11 | 106.8° | 168.0° |
| C11 | C10 | C9 | H15 | 66.9° | 69.2° |
| C11 | C10 | C9 | H16 | 172.5° | 170.4° |
| C9 | N3 | C13 | C7 | 180.0° | 180.0° |
| C9 | N3 | C13 | C12 | 0.6° | 0.1° |
| N3 | C9 | C10 | H5 | 67.6° | 69.5° |
| N3 | C9 | C10 | H6 | 173.2° | 170.7° |
| N3 | C9 | H15 | H16 | 120.8° | 120.3° |
| N3 | C13 | C7 | C8 | 0.7° | 0.4° |
| N3 | C13 | C7 | C12 | 179.3° | 179.9° |
| N3 | C13 | C7 | C6 | 179.9° | 179.9° |
| N3 | C13 | C12 | C11 | 10.5° | 15.7° |
| N3 | C13 | C12 | H10 | 109.9° | 104.0° |
| N3 | C13 | C12 | H11 | 130.9° | 135.4° |
| C13 | N3 | C9 | H15 | 87.5° | 102.4° |
| C13 | N3 | C9 | H16 | 151.9° | 137.2° |
| C8 | C7 | C13 | C6 | 179.1° | 179.6° |
| C8 | C7 | C13 | C12 | 179.9° | 179.7° |
| C8 | C7 | C6 | N1 | 7.3° | 0.1° |
| C8 | C7 | C6 | O1 | 173.7° | 179.9° |
| C7 | C13 | C12 | C11 | 170.3° | 164.2° |
| C13 | C7 | C6 | N1 | 173.7° | 179.5° |
| C13 | C7 | C6 | O1 | 5.3° | 0.5° |
| C13 | C7 | C8 | H4 | 179.9° | 179.7° |
| C7 | C13 | C12 | H10 | 69.3° | 76.1° |
| C7 | C13 | C12 | H11 | 49.8° | 44.6° |
| C12 | C13 | C7 | C6 | 0.8° | 0.1° |
| C13 | C12 | C11 | H10 | 120.4° | 119.7° |
| C13 | C12 | C11 | H11 | 120.4° | 119.7° |
| C13 | C12 | C11 | H8 | 134.7° | 71.5° |
| C13 | C12 | C11 | H9 | 107.5° | 168.2° |
| C13 | C12 | H10 | H11 | 118.7° | 120.7° |
| C7 | C6 | N1 | O1 | 178.9° | 180.0° |
| C7 | C6 | N1 | C5 | 164.8° | 180.0° |
| C7 | C6 | N1 | H1 | 15.2° | 0.2° |
| C6 | C7 | C8 | H4 | 0.9° | 0.1° |
| C12 | C11 | C10 | H5 | 73.7° | 50.9° |
| C12 | C11 | C10 | H6 | 167.1° | 170.7° |
| C12 | C11 | H8 | H9 | 116.6° | 120.2° |
| C11 | C12 | H10 | H11 | 118.8° | 120.6° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | C4 | 52.5° | 179.7° |
| C6 | N1 | C5 | H2 | 173.2° | 59.7° |
| C6 | N1 | C5 | H3 | 68.1° | 60.2° |
| O1 | C6 | N1 | C5 | 14.1° | 0.0° |
| O1 | C6 | N1 | H1 | 165.8° | 179.7° |
| N1 | C5 | C4 | H2 | 120.6° | 120.0° |
| N1 | C5 | C4 | H3 | 120.6° | 120.0° |
| N1 | C5 | C4 | C3 | 100.8° | 90.0° |
| N1 | C5 | C4 | C14 | 79.7° | 89.7° |
| N1 | C5 | H2 | H3 | 118.1° | 119.9° |
| C5 | C4 | C3 | C14 | 179.5° | 179.8° |
| C5 | C4 | C3 | C2 | 179.6° | 179.7° |
| C5 | C4 | C14 | C15 | 179.6° | 179.8° |
| C4 | C5 | N1 | H1 | 127.5° | 0.0° |
| C4 | C5 | H2 | H3 | 118.1° | 120.1° |
| C5 | C4 | C14 | H12 | 0.4° | 0.3° |
| C5 | C4 | C3 | H14 | 0.4° | 0.2° |
| C4 | C3 | C2 | H14 | 180.0° | 179.9° |
| C3 | C4 | C14 | C15 | 0.9° | 0.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | C4 | C5 | H2 | 138.5° | 30.0° |
| C3 | C4 | C5 | H3 | 19.8° | 150.0° |
| C3 | C4 | C14 | H12 | 179.1° | 180.0° |
| C4 | C3 | C2 | H13 | 178.9° | 180.0° |
| C14 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | C14 | C15 | H12 | 180.0° | 180.0° |
| C4 | C14 | C15 | C1 | 1.0° | 0.0° |
| C14 | C4 | C5 | H2 | 40.9° | 150.2° |
| C14 | C4 | C5 | H3 | 159.7° | 30.2° |
| C4 | C14 | C15 | H7 | 179.0° | 180.0° |
| C14 | C4 | C3 | H14 | 179.1° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | C15 | 1.1° | 0.1° |
| C3 | C2 | C1 | F1 | 179.4° | 179.9° |
| C14 | C15 | C1 | C2 | 1.1° | 0.0° |
| C14 | C15 | C1 | H7 | 180.0° | 180.0° |
| C14 | C15 | C1 | F1 | 179.4° | 180.0° |
| C2 | C1 | C15 | F1 | 179.5° | 180.0° |
| C2 | C1 | C15 | H7 | 178.9° | 180.0° |
| C1 | C2 | C3 | H14 | 178.9° | 180.0° |
| C1 | C15 | C14 | H12 | 179.0° | 180.0° |
| C15 | C1 | C2 | H13 | 178.8° | 180.0° |
| F1 | C1 | C15 | H7 | 0.6° | 0.1° |
| F1 | C1 | C2 | H13 | 0.6° | 0.0° |
| H1 | N1 | C5 | H2 | 6.9° | 120.1° |
| H1 | N1 | C5 | H3 | 111.9° | 120.0° |
| H5 | C10 | C11 | H8 | 47.4° | 170.8° |
| H5 | C10 | C11 | H9 | 165.2° | 69.1° |
| H5 | C10 | C9 | H15 | 172.7° | 170.7° |
| H5 | C10 | C9 | H16 | 52.1° | 50.3° |
| H6 | C10 | C11 | H8 | 71.8° | 69.4° |
| H6 | C10 | C11 | H9 | 46.0° | 50.8° |
| H6 | C10 | C9 | H15 | 53.5° | 50.9° |
| H6 | C10 | C9 | H16 | 67.0° | 69.5° |
| H7 | C15 | C14 | H12 | 1.0° | 0.0° |
| H8 | C11 | C12 | H10 | 104.9° | 168.8° |
| H8 | C11 | C12 | H11 | 14.3° | 48.2° |
| H9 | C11 | C12 | H10 | 12.9° | 48.5° |
| H9 | C11 | C12 | H11 | 132.1° | 72.1° |
| H13 | C2 | C3 | H14 | 1.1° | 0.0° |
