LHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N6 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C2 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C6 | C9 | sing | 1.55Å | 1.53Å | |
| C6 | O1 | sing | 1.44Å | 1.41Å | |
| O3 | C8 | sing | 1.43Å | 1.42Å | |
| N3 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.55Å | 1.54Å | |
| O1 | C7 | sing | 1.44Å | 1.44Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C10 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C11 | sing | 1.47Å | 1.47Å | |
| N9 | C13 | sing | 1.38Å | 1.34Å | |
| C11 | C12 | sing | 1.51Å | 1.58Å | |
| C13 | C12 | sing | 1.41Å | 1.45Å | |
| C13 | N7 | doub | 1.33Å | 1.34Å | |
| C12 | C15 | doub | 1.35Å | 1.35Å | |
| N7 | C14 | sing | 1.33Å | 1.36Å | |
| C15 | N8 | sing | 1.36Å | 1.37Å | |
| C14 | N8 | sing | 1.35Å | 1.39Å | |
| C14 | O5 | doub | 1.22Å | 1.23Å | |
| N8 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | O4 | sing | 1.43Å | 1.40Å | |
| O4 | C17 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 1.01Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| N9 | H18 | sing | 0.97Å | 1.00Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | N1 | 128.9° | 122.5° |
| C4 | N2 | C1 | 118.8° | 121.2° |
| N2 | C4 | H1 | 115.5° | 118.8° |
| C4 | N1 | C3 | 111.0° | 120.6° |
| N1 | C4 | H1 | 115.6° | 118.7° |
| N2 | C1 | N6 | 118.5° | 120.8° |
| N2 | C1 | C2 | 117.6° | 118.5° |
| N1 | C3 | C2 | 126.7° | 119.1° |
| N1 | C3 | N3 | 127.5° | 135.0° |
| N6 | C1 | C2 | 123.8° | 120.8° |
| C1 | N6 | H14 | 109.5° | 120.0° |
| C1 | N6 | H15 | 109.5° | 119.9° |
| C1 | C2 | C3 | 116.9° | 118.2° |
| C1 | C2 | N4 | 132.3° | 134.7° |
| C2 | C3 | N3 | 105.8° | 106.0° |
| C3 | C2 | N4 | 110.7° | 107.1° |
| C3 | N3 | C6 | 126.9° | 126.2° |
| C3 | N3 | C5 | 105.7° | 107.5° |
| O2 | C9 | C6 | 110.2° | 110.9° |
| O2 | C9 | C8 | 111.4° | 110.9° |
| O2 | C9 | H6 | 111.8° | 110.8° |
| C9 | O2 | H7 | 109.5° | 113.9° |
| C2 | N4 | C5 | 103.7° | 109.4° |
| N3 | C6 | C9 | 115.0° | 110.6° |
| N3 | C6 | O1 | 108.3° | 110.6° |
| C6 | N3 | C5 | 127.3° | 126.3° |
| N3 | C6 | H3 | 109.5° | 110.5° |
| C9 | C6 | O1 | 105.4° | 103.5° |
| C6 | C9 | C8 | 103.0° | 102.1° |
| C9 | C6 | H3 | 108.5° | 110.7° |
| C6 | C9 | H6 | 110.2° | 110.9° |
| C6 | O1 | C7 | 106.8° | 107.0° |
| O1 | C6 | H3 | 110.2° | 110.8° |
| O3 | C8 | C9 | 111.6° | 110.6° |
| O3 | C8 | C7 | 109.8° | 110.5° |
| O3 | C8 | H5 | 111.4° | 110.4° |
| C8 | O3 | H8 | 109.5° | 114.0° |
| N3 | C5 | N4 | 114.1° | 110.0° |
| N3 | C5 | H2 | 123.0° | 125.0° |
| C9 | C8 | C7 | 104.3° | 104.2° |
| C9 | C8 | H5 | 109.7° | 110.5° |
| C8 | C9 | H6 | 110.0° | 110.9° |
| O1 | C7 | C8 | 106.3° | 107.3° |
| O1 | C7 | C10 | 109.6° | 109.9° |
| O1 | C7 | H4 | 109.9° | 109.9° |
| C8 | C7 | C10 | 113.7° | 109.9° |
| C8 | C7 | H4 | 108.6° | 109.9° |
| C7 | C8 | H5 | 109.8° | 110.5° |
| C7 | C10 | N5 | 112.3° | 109.5° |
| C10 | C7 | H4 | 108.8° | 109.9° |
| C7 | C10 | H10 | 108.8° | 109.5° |
| C7 | C10 | H9 | 108.8° | 109.5° |
| N4 | C5 | H2 | 123.0° | 125.0° |
| C10 | N5 | C11 | 112.4° | 111.0° |
| N5 | C10 | H10 | 108.7° | 109.4° |
| N5 | C10 | H9 | 108.8° | 109.5° |
| C10 | N5 | H11 | 108.8° | 111.0° |
| N5 | C11 | C12 | 113.1° | 109.5° |
| C11 | N5 | H11 | 108.7° | 111.0° |
| N5 | C11 | H12 | 108.6° | 109.5° |
| N5 | C11 | H13 | 108.6° | 109.4° |
| N9 | C13 | C12 | 119.9° | 120.2° |
| N9 | C13 | N7 | 117.9° | 120.2° |
| C13 | N9 | H18 | 120.0° | 120.0° |
| C13 | N9 | H17 | 120.0° | 120.0° |
| C11 | C12 | C13 | 126.2° | 120.5° |
| C11 | C12 | C15 | 118.8° | 120.5° |
| C12 | C11 | H12 | 108.6° | 109.5° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C13 | N7 | 122.1° | 119.6° |
| C13 | C12 | C15 | 115.0° | 119.0° |
| C13 | N7 | C14 | 121.0° | 120.7° |
| C12 | C15 | N8 | 123.0° | 119.3° |
| C12 | C15 | H16 | 118.5° | 120.4° |
| N7 | C14 | N8 | 118.6° | 121.1° |
| N7 | C14 | O5 | 122.4° | 119.5° |
| C15 | N8 | C14 | 120.3° | 120.3° |
| C15 | N8 | C16 | 119.2° | 119.8° |
| N8 | C15 | H16 | 118.5° | 120.4° |
| N8 | C14 | O5 | 118.9° | 119.4° |
| C14 | N8 | C16 | 120.5° | 119.8° |
| N8 | C16 | O4 | 112.3° | 109.5° |
| N8 | C16 | H20 | 108.8° | 109.4° |
| N8 | C16 | H19 | 108.8° | 109.5° |
| C16 | O4 | C17 | 113.6° | 114.0° |
| O4 | C16 | H20 | 108.7° | 109.5° |
| O4 | C16 | H19 | 108.8° | 109.5° |
| O4 | C17 | H22 | 109.5° | 109.4° |
| O4 | C17 | H23 | 109.5° | 109.5° |
| O4 | C17 | H21 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | N6 | H15 | 109.4° | 120.0° |
| H18 | N9 | H17 | 120.0° | 120.0° |
| H20 | C16 | H19 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H21 | 109.4° | 109.5° |
| H23 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N1 | H1 | 180.0° | 179.4° |
| N2 | C4 | N1 | C3 | 0.2° | 0.3° |
| C4 | N2 | C1 | N6 | 179.4° | 179.7° |
| C4 | N2 | C1 | C2 | 0.2° | 0.5° |
| N1 | C4 | N2 | C1 | 0.2° | 0.6° |
| C4 | N1 | C3 | C2 | 0.2° | 0.0° |
| C4 | N1 | C3 | N3 | 179.6° | 180.0° |
| N2 | C1 | N6 | C2 | 179.5° | 179.7° |
| N2 | C1 | C2 | C3 | 0.5° | 0.2° |
| N2 | C1 | C2 | N4 | 179.7° | 179.7° |
| C1 | N2 | C4 | H1 | 179.8° | 180.0° |
| N2 | C1 | N6 | H14 | 0.0° | 179.7° |
| N2 | C1 | N6 | H15 | 120.0° | 0.3° |
| N1 | C3 | C2 | C1 | 0.5° | 0.0° |
| N1 | C3 | C2 | N3 | 179.8° | 180.0° |
| N1 | C3 | C2 | N4 | 179.6° | 180.0° |
| N1 | C3 | N3 | C6 | 2.8° | 0.0° |
| N1 | C3 | N3 | C5 | 179.5° | 180.0° |
| C3 | N1 | C4 | H1 | 179.8° | 179.7° |
| N6 | C1 | C2 | C3 | 179.1° | 180.0° |
| N6 | C1 | C2 | N4 | 0.8° | 0.0° |
| C1 | N6 | H14 | H15 | 120.0° | 180.0° |
| C1 | C2 | C3 | N4 | 179.9° | 180.0° |
| C1 | C2 | C3 | N3 | 179.3° | 180.0° |
| C1 | C2 | N4 | C5 | 179.6° | 180.0° |
| C2 | C1 | N6 | H14 | 179.5° | 0.0° |
| C2 | C1 | N6 | H15 | 59.6° | 180.0° |
| C2 | C3 | N3 | C6 | 177.1° | 180.0° |
| C2 | C3 | N3 | C5 | 0.6° | 0.0° |
| C3 | C2 | N4 | C5 | 0.2° | 0.0° |
| N3 | C3 | C2 | N4 | 0.5° | 0.0° |
| C3 | N3 | C6 | C5 | 177.2° | 180.0° |
| C3 | N3 | C6 | C9 | 125.8° | 85.0° |
| C3 | N3 | C6 | O1 | 116.7° | 161.0° |
| C3 | N3 | C5 | N4 | 0.5° | 0.0° |
| C3 | N3 | C5 | H2 | 179.5° | 179.9° |
| C3 | N3 | C6 | H3 | 3.4° | 37.9° |
| O2 | C9 | C6 | N3 | 90.8° | 86.3° |
| O2 | C9 | C6 | C8 | 118.9° | 118.2° |
| O2 | C9 | C6 | H6 | 123.8° | 123.6° |
| O2 | C9 | C6 | O1 | 150.1° | 155.2° |
| O2 | C9 | C8 | O3 | 11.4° | 20.3° |
| O2 | C9 | C8 | H6 | 124.5° | 123.6° |
| O2 | C9 | C8 | C7 | 130.0° | 139.1° |
| O2 | C9 | C6 | H3 | 32.1° | 36.6° |
| O2 | C9 | C8 | H5 | 112.5° | 102.2° |
| C2 | N4 | C5 | N3 | 0.2° | 0.0° |
| C2 | N4 | C5 | H2 | 179.8° | 179.9° |
| N3 | C6 | C9 | O1 | 119.1° | 118.4° |
| N3 | C6 | C9 | H3 | 122.9° | 122.9° |
| N3 | C6 | O1 | H3 | 119.7° | 122.9° |
| N3 | C6 | C9 | C8 | 150.3° | 155.5° |
| N3 | C6 | O1 | C7 | 162.9° | 158.6° |
| C6 | N3 | C5 | N4 | 177.2° | 180.0° |
| C6 | N3 | C5 | H2 | 2.8° | 0.1° |
| N3 | C6 | C9 | H6 | 33.0° | 37.3° |
| C9 | C6 | O1 | H3 | 116.9° | 118.6° |
| C6 | C9 | C8 | O3 | 106.6° | 97.8° |
| C9 | C6 | N3 | C5 | 57.0° | 95.0° |
| C6 | C9 | C8 | H6 | 117.4° | 118.2° |
| C9 | C6 | O1 | C7 | 39.4° | 40.1° |
| C6 | C9 | C8 | C7 | 11.9° | 20.9° |
| C6 | C9 | C8 | H5 | 129.4° | 139.6° |
| C6 | C9 | O2 | H7 | 180.0° | 180.0° |
| O1 | C6 | N3 | C5 | 60.5° | 19.0° |
| O1 | C6 | C9 | C8 | 31.2° | 37.1° |
| C6 | O1 | C7 | C8 | 31.3° | 26.5° |
| C6 | O1 | C7 | C10 | 154.5° | 145.9° |
| C6 | O1 | C7 | H4 | 86.0° | 93.0° |
| O1 | C6 | C9 | H6 | 86.1° | 81.1° |
| O3 | C8 | C9 | C7 | 118.5° | 118.7° |
| O3 | C8 | C9 | H5 | 123.9° | 122.6° |
| O3 | C8 | C7 | O1 | 130.2° | 120.8° |
| O3 | C8 | C7 | H5 | 122.8° | 122.5° |
| O3 | C8 | C7 | C10 | 109.1° | 119.8° |
| O3 | C8 | C7 | H4 | 12.1° | 1.3° |
| O3 | C8 | C9 | H6 | 135.9° | 143.9° |
| N3 | C5 | N4 | H2 | 180.0° | 180.0° |
| C5 | N3 | C6 | H3 | 179.4° | 142.1° |
| C9 | C8 | C7 | O1 | 10.5° | 2.0° |
| C9 | C8 | C7 | H5 | 117.5° | 118.7° |
| C9 | C8 | C7 | C10 | 131.1° | 121.4° |
| C8 | C9 | C6 | H3 | 86.8° | 81.6° |
| C9 | C8 | C7 | H4 | 107.7° | 117.5° |
| C8 | C9 | O2 | H7 | 66.3° | 67.3° |
| C9 | C8 | O3 | H8 | 180.0° | 65.2° |
| O1 | C7 | C8 | C10 | 120.6° | 119.4° |
| O1 | C7 | C8 | H4 | 118.2° | 119.5° |
| O1 | C7 | C10 | H4 | 120.2° | 121.1° |
| O1 | C7 | C10 | N5 | 54.3° | 66.5° |
| C7 | O1 | C6 | H3 | 77.4° | 78.5° |
| O1 | C7 | C8 | H5 | 107.0° | 116.7° |
| O1 | C7 | C10 | H10 | 66.1° | 173.6° |
| O1 | C7 | C10 | H9 | 174.7° | 53.6° |
| C8 | C7 | C10 | H4 | 121.1° | 121.1° |
| C8 | C7 | C10 | N5 | 64.4° | 175.7° |
| C7 | C8 | C9 | H6 | 105.5° | 97.3° |
| C7 | C8 | O3 | H8 | 64.8° | 180.0° |
| C8 | C7 | C10 | H10 | 175.2° | 55.8° |
| C8 | C7 | C10 | H9 | 56.0° | 64.3° |
| C7 | C10 | N5 | H10 | 120.4° | 120.0° |
| C7 | C10 | N5 | H9 | 120.4° | 120.1° |
| C7 | C10 | N5 | C11 | 150.7° | 180.0° |
| C10 | C7 | C8 | H5 | 13.7° | 2.8° |
| C7 | C10 | H10 | H9 | 118.8° | 120.0° |
| C7 | C10 | N5 | H11 | 88.8° | 56.0° |
| C10 | N5 | C11 | H11 | 120.5° | 124.0° |
| C10 | N5 | C11 | C12 | 85.8° | 180.0° |
| N5 | C10 | C7 | H4 | 174.5° | 54.6° |
| N5 | C10 | H10 | H9 | 118.7° | 120.0° |
| C10 | N5 | C11 | H12 | 153.7° | 60.0° |
| C10 | N5 | C11 | H13 | 34.7° | 60.0° |
| N5 | C11 | C12 | H12 | 120.5° | 120.0° |
| N5 | C11 | C12 | H13 | 120.5° | 120.0° |
| N5 | C11 | C12 | C13 | 71.8° | 84.7° |
| N5 | C11 | C12 | C15 | 107.3° | 95.0° |
| C11 | N5 | C10 | H10 | 30.3° | 60.0° |
| C11 | N5 | C10 | H9 | 88.9° | 60.0° |
| N5 | C11 | H12 | H13 | 118.4° | 120.0° |
| N9 | C13 | C12 | C11 | 4.3° | 0.0° |
| N9 | C13 | C12 | N7 | 177.9° | 180.0° |
| N9 | C13 | C12 | C15 | 176.5° | 179.8° |
| N9 | C13 | N7 | C14 | 177.4° | 180.0° |
| C13 | N9 | H18 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 179.1° | 179.8° |
| C11 | C12 | C13 | N7 | 177.8° | 180.0° |
| C11 | C12 | C15 | N8 | 178.6° | 179.7° |
| C12 | C11 | N5 | H11 | 34.7° | 56.0° |
| C12 | C11 | H12 | H13 | 118.4° | 120.0° |
| C11 | C12 | C15 | H16 | 1.4° | 0.0° |
| C12 | C13 | N7 | C14 | 0.6° | 0.0° |
| C13 | C12 | C15 | N8 | 0.6° | 0.5° |
| C13 | C12 | C11 | H12 | 167.7° | 155.3° |
| C13 | C12 | C11 | H13 | 48.7° | 35.2° |
| C13 | C12 | C15 | H16 | 179.4° | 179.8° |
| C12 | C13 | N9 | H18 | 178.0° | 0.0° |
| C12 | C13 | N9 | H17 | 2.0° | 180.0° |
| N7 | C13 | C12 | C15 | 1.4° | 0.2° |
| C13 | N7 | C14 | N8 | 1.0° | 0.0° |
| C13 | N7 | C14 | O5 | 177.4° | 180.0° |
| N7 | C13 | N9 | H18 | 0.0° | 180.0° |
| N7 | C13 | N9 | H17 | 180.0° | 0.1° |
| C12 | C15 | N8 | H16 | 180.0° | 179.7° |
| C12 | C15 | N8 | C14 | 0.9° | 0.5° |
| C12 | C15 | N8 | C16 | 177.1° | 179.7° |
| C15 | C12 | C11 | H12 | 13.2° | 25.0° |
| C15 | C12 | C11 | H13 | 132.2° | 145.0° |
| N7 | C14 | N8 | C15 | 1.8° | 0.3° |
| N7 | C14 | N8 | O5 | 178.5° | 180.0° |
| N7 | C14 | N8 | C16 | 176.2° | 180.0° |
| C15 | N8 | C14 | C16 | 178.0° | 179.7° |
| C15 | N8 | C14 | O5 | 176.7° | 179.7° |
| C15 | N8 | C16 | O4 | 130.5° | 104.7° |
| C15 | N8 | C16 | H20 | 10.1° | 15.3° |
| C15 | N8 | C16 | H19 | 109.1° | 135.3° |
| C14 | N8 | C16 | O4 | 51.5° | 75.0° |
| C14 | N8 | C15 | H16 | 179.0° | 179.7° |
| C14 | N8 | C16 | H20 | 171.9° | 165.0° |
| C14 | N8 | C16 | H19 | 68.9° | 45.0° |
| O5 | C14 | N8 | C16 | 5.2° | 0.0° |
| N8 | C16 | O4 | H20 | 120.4° | 120.0° |
| N8 | C16 | O4 | H19 | 120.4° | 120.0° |
| N8 | C16 | O4 | C17 | 149.7° | 80.0° |
| C16 | N8 | C15 | H16 | 2.9° | 0.0° |
| N8 | C16 | H20 | H19 | 118.7° | 120.0° |
| O4 | C16 | H20 | H19 | 118.7° | 120.1° |
| C16 | O4 | C17 | H22 | 180.0° | 60.0° |
| C16 | O4 | C17 | H23 | 60.0° | 59.9° |
| C16 | O4 | C17 | H21 | 60.0° | 180.0° |
| C17 | O4 | C16 | H20 | 89.9° | 39.9° |
| C17 | O4 | C16 | H19 | 29.3° | 160.0° |
| O4 | C17 | H22 | H23 | 120.0° | 120.0° |
| O4 | C17 | H22 | H21 | 120.0° | 120.0° |
| O4 | C17 | H23 | H21 | 120.0° | 120.1° |
| H3 | C6 | C9 | H6 | 155.9° | 160.2° |
| H4 | C7 | C8 | H5 | 134.9° | 123.8° |
| H4 | C7 | C10 | H10 | 54.1° | 65.4° |
| H4 | C7 | C10 | H9 | 65.1° | 174.6° |
| H5 | C8 | C9 | H6 | 12.0° | 21.4° |
| H5 | C8 | O3 | H8 | 57.0° | 57.4° |
| H6 | C9 | O2 | H7 | 57.2° | 56.3° |
| H10 | C10 | N5 | H11 | 150.7° | 176.0° |
| H9 | C10 | N5 | H11 | 31.6° | 64.0° |
| H11 | N5 | C11 | H12 | 85.9° | 176.0° |
| H11 | N5 | C11 | H13 | 155.2° | 64.0° |
| H22 | C17 | H23 | H21 | 120.0° | 120.0° |
