PLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C8 | sing | 1.51Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C8 | N2 | sing | 1.35Å | 1.36Å | |
| C8 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.51Å | 1.46Å | |
| C9 | C12 | sing | 1.53Å | 1.54Å | |
| C9 | N2 | sing | 1.46Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | N3 | sing | 1.35Å | 1.32Å | |
| C10 | O4 | doub | 1.21Å | 1.25Å | |
| C11 | N3 | sing | 1.47Å | 1.42Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| N1 | O1 | sing | 1.42Å | 1.28Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 121.6° | 120.0° |
| C2 | C1 | O2 | 117.1° | 120.0° |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C1 | C2 | H21 | 111.7° | 109.5° |
| C1 | C2 | H22 | 111.7° | 109.5° |
| N1 | C1 | O2 | 121.3° | 120.0° |
| C1 | N1 | O1 | 125.8° | 120.0° |
| C1 | N1 | HN1 | 119.5° | 120.1° |
| C3 | C2 | H21 | 111.6° | 109.5° |
| C3 | C2 | H22 | 111.7° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C2 | C3 | C8 | 109.5° | 109.5° |
| C2 | C3 | H3 | 106.4° | 109.5° |
| H21 | C2 | H22 | 98.8° | 109.5° |
| C4 | C3 | C8 | 112.4° | 109.5° |
| C4 | C3 | H3 | 103.0° | 109.5° |
| C3 | C4 | C5 | 121.3° | 109.5° |
| C3 | C4 | H41 | 108.0° | 109.4° |
| C3 | C4 | H42 | 108.0° | 109.5° |
| C8 | C3 | H3 | 109.8° | 109.4° |
| C3 | C8 | N2 | 120.4° | 120.0° |
| C3 | C8 | O3 | 119.4° | 119.9° |
| C5 | C4 | H41 | 107.9° | 109.5° |
| C5 | C4 | H42 | 107.9° | 109.5° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C4 | C5 | C7 | 109.0° | 109.5° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| H41 | C4 | H42 | 101.9° | 109.5° |
| C6 | C5 | C7 | 105.1° | 109.5° |
| C6 | C5 | H5 | 111.6° | 109.5° |
| C5 | C6 | H61 | 110.2° | 109.5° |
| C5 | C6 | H62 | 111.9° | 109.5° |
| C5 | C6 | H63 | 111.9° | 109.5° |
| C7 | C5 | H5 | 112.8° | 109.5° |
| C5 | C7 | H71 | 109.1° | 109.4° |
| C5 | C7 | H72 | 112.4° | 109.4° |
| C5 | C7 | H73 | 112.4° | 109.5° |
| H61 | C6 | H62 | 111.9° | 109.5° |
| H61 | C6 | H63 | 111.9° | 109.4° |
| H62 | C6 | H63 | 98.5° | 109.5° |
| H71 | C7 | H72 | 112.3° | 109.5° |
| H71 | C7 | H73 | 112.3° | 109.5° |
| H72 | C7 | H73 | 98.1° | 109.5° |
| N2 | C8 | O3 | 120.2° | 120.0° |
| C8 | N2 | C9 | 123.5° | 120.1° |
| C8 | N2 | HN2 | 116.2° | 120.0° |
| C10 | C9 | C12 | 104.3° | 109.4° |
| C10 | C9 | N2 | 114.9° | 109.5° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C9 | C10 | N3 | 113.8° | 120.0° |
| C9 | C10 | O4 | 119.1° | 120.0° |
| C12 | C9 | N2 | 110.8° | 109.5° |
| C12 | C9 | H9 | 114.1° | 109.5° |
| C9 | C12 | C13 | 113.6° | 109.4° |
| C9 | C12 | H121 | 110.6° | 109.5° |
| C9 | C12 | H122 | 110.6° | 109.5° |
| N2 | C9 | H9 | 103.3° | 109.4° |
| C9 | N2 | HN2 | 120.3° | 119.9° |
| N3 | C10 | O4 | 127.0° | 120.0° |
| C10 | N3 | C11 | 120.8° | 120.0° |
| C10 | N3 | HN3 | 115.9° | 120.0° |
| N3 | C11 | H111 | 120.8° | 109.4° |
| N3 | C11 | H112 | 108.2° | 109.5° |
| N3 | C11 | H113 | 108.2° | 109.5° |
| C11 | N3 | HN3 | 123.3° | 120.0° |
| H111 | C11 | H112 | 108.2° | 109.4° |
| H111 | C11 | H113 | 108.1° | 109.5° |
| H112 | C11 | H113 | 101.7° | 109.5° |
| C13 | C12 | H121 | 110.7° | 109.4° |
| C13 | C12 | H122 | 110.8° | 109.5° |
| C12 | C13 | C14 | 122.1° | 120.0° |
| C12 | C13 | C18 | 120.8° | 120.0° |
| H121 | C12 | H122 | 99.6° | 109.5° |
| C14 | C13 | C18 | 117.1° | 120.0° |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | C18 | C17 | 123.5° | 120.0° |
| C13 | C18 | H18 | 118.6° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.8° | 120.0° |
| C15 | C16 | C17 | 121.4° | 120.0° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| C17 | C16 | H16 | 117.9° | 120.1° |
| C16 | C17 | C18 | 117.5° | 120.1° |
| C16 | C17 | H17 | 120.5° | 119.9° |
| C18 | C17 | H17 | 122.0° | 120.0° |
| C17 | C18 | H18 | 117.9° | 120.0° |
| O1 | N1 | HN1 | 114.7° | 120.0° |
| N1 | O1 | HO1 | 125.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | O2 | 179.1° | 180.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 117.6° | 120.0° |
| C1 | C2 | C3 | C4 | 57.9° | 60.0° |
| C1 | C2 | C3 | C8 | 174.3° | 180.0° |
| C1 | C2 | C3 | H3 | 55.7° | 60.0° |
| C2 | C1 | N1 | O1 | 177.4° | 180.0° |
| C2 | C1 | N1 | HN1 | 2.5° | 0.1° |
| N1 | C1 | C2 | C3 | 109.3° | 179.9° |
| N1 | C1 | C2 | H21 | 15.9° | 60.0° |
| N1 | C1 | C2 | H22 | 125.5° | 60.0° |
| C1 | N1 | O1 | HN1 | 180.0° | 179.9° |
| C1 | N1 | O1 | HO1 | 179.9° | 180.0° |
| O2 | C1 | C2 | C3 | 69.9° | 0.0° |
| O2 | C1 | C2 | H21 | 165.0° | 120.0° |
| O2 | C1 | C2 | H22 | 55.4° | 120.0° |
| O2 | C1 | N1 | O1 | 1.7° | 0.0° |
| O2 | C1 | N1 | HN1 | 178.4° | 179.9° |
| C3 | C2 | H21 | H22 | 117.6° | 120.0° |
| C2 | C3 | C4 | C8 | 126.4° | 120.0° |
| C2 | C3 | C4 | H3 | 115.5° | 120.0° |
| C2 | C3 | C8 | H3 | 116.4° | 120.0° |
| C2 | C3 | C4 | C5 | 171.5° | 124.2° |
| C2 | C3 | C4 | H41 | 46.2° | 4.2° |
| C2 | C3 | C4 | H42 | 63.3° | 115.8° |
| C2 | C3 | C8 | N2 | 119.6° | 123.7° |
| C2 | C3 | C8 | O3 | 60.5° | 56.4° |
| H21 | C2 | C3 | C4 | 67.4° | 180.0° |
| H21 | C2 | C3 | C8 | 60.5° | 60.0° |
| H21 | C2 | C3 | H3 | 179.1° | 60.0° |
| H22 | C2 | C3 | C4 | 176.9° | 60.0° |
| H22 | C2 | C3 | C8 | 49.1° | 60.0° |
| H22 | C2 | C3 | H3 | 69.5° | 180.0° |
| C4 | C3 | C8 | H3 | 114.1° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 113.6° | 120.0° |
| C3 | C4 | C5 | C6 | 71.2° | 174.5° |
| C3 | C4 | C5 | C7 | 173.9° | 65.5° |
| C3 | C4 | C5 | H5 | 51.0° | 54.5° |
| C4 | C3 | C8 | N2 | 110.8° | 116.4° |
| C4 | C3 | C8 | O3 | 69.0° | 63.6° |
| C8 | C3 | C4 | C5 | 62.1° | 115.8° |
| C8 | C3 | C4 | H41 | 172.6° | 124.2° |
| C8 | C3 | C4 | H42 | 63.1° | 4.2° |
| C3 | C8 | N2 | O3 | 179.9° | 179.9° |
| C3 | C8 | N2 | C9 | 178.8° | 174.3° |
| C3 | C8 | N2 | HN2 | 1.2° | 5.6° |
| H3 | C3 | C4 | C5 | 56.0° | 4.1° |
| H3 | C3 | C4 | H41 | 69.3° | 115.8° |
| H3 | C3 | C4 | H42 | 178.8° | 124.2° |
| H3 | C3 | C8 | N2 | 3.2° | 3.6° |
| H3 | C3 | C8 | O3 | 176.9° | 176.4° |
| C5 | C4 | H41 | H42 | 113.5° | 120.0° |
| C4 | C5 | C6 | C7 | 117.4° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C7 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H61 | 180.0° | 180.0° |
| C4 | C5 | C6 | H62 | 54.7° | 60.0° |
| C4 | C5 | C6 | H63 | 54.8° | 60.0° |
| C4 | C5 | C7 | H71 | 180.0° | 54.1° |
| C4 | C5 | C7 | H72 | 54.8° | 65.9° |
| C4 | C5 | C7 | H73 | 54.8° | 174.1° |
| H41 | C4 | C5 | C6 | 54.1° | 54.5° |
| H41 | C4 | C5 | C7 | 60.8° | 174.5° |
| H41 | C4 | C5 | H5 | 176.3° | 65.5° |
| H42 | C4 | C5 | C6 | 163.5° | 65.5° |
| H42 | C4 | C5 | C7 | 48.6° | 54.5° |
| H42 | C4 | C5 | H5 | 74.3° | 174.5° |
| C6 | C5 | C7 | H5 | 121.9° | 120.0° |
| C5 | C6 | H61 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H63 | 125.2° | 120.0° |
| C5 | C6 | H62 | H63 | 117.9° | 120.0° |
| C6 | C5 | C7 | H71 | 61.8° | 66.0° |
| C6 | C5 | C7 | H72 | 63.4° | 174.0° |
| C6 | C5 | C7 | H73 | 172.9° | 54.0° |
| C7 | C5 | C6 | H61 | 62.6° | 60.0° |
| C7 | C5 | C6 | H62 | 172.1° | 180.0° |
| C7 | C5 | C6 | H63 | 62.6° | 60.0° |
| C5 | C7 | H71 | H72 | 125.2° | 120.0° |
| C5 | C7 | H71 | H73 | 125.3° | 120.0° |
| C5 | C7 | H72 | H73 | 118.4° | 120.0° |
| H5 | C5 | C6 | H61 | 60.0° | 60.0° |
| H5 | C5 | C6 | H62 | 65.3° | 60.0° |
| H5 | C5 | C6 | H63 | 174.8° | 180.0° |
| H5 | C5 | C7 | H71 | 60.1° | 174.1° |
| H5 | C5 | C7 | H72 | 174.7° | 54.1° |
| H5 | C5 | C7 | H73 | 65.2° | 65.9° |
| H61 | C6 | H62 | H63 | 117.8° | 119.9° |
| H71 | C7 | H72 | H73 | 118.2° | 120.1° |
| C8 | N2 | C9 | C10 | 94.3° | 92.1° |
| C8 | N2 | C9 | C12 | 147.8° | 147.9° |
| C8 | N2 | C9 | HN2 | 179.9° | 179.9° |
| C8 | N2 | C9 | H9 | 25.3° | 27.9° |
| O3 | C8 | N2 | C9 | 1.3° | 5.8° |
| O3 | C8 | N2 | HN2 | 178.6° | 174.3° |
| C10 | C9 | C12 | N2 | 124.1° | 120.0° |
| C10 | C9 | C12 | H9 | 119.8° | 120.0° |
| C10 | C9 | N2 | H9 | 119.6° | 120.0° |
| C9 | C10 | N3 | O4 | 180.0° | 179.9° |
| C9 | C10 | N3 | C11 | 178.4° | 178.6° |
| C10 | C9 | C12 | C13 | 168.2° | 180.0° |
| C10 | C9 | C12 | H121 | 66.5° | 60.0° |
| C10 | C9 | C12 | H122 | 42.9° | 60.0° |
| C10 | C9 | N2 | HN2 | 85.6° | 88.0° |
| C9 | C10 | N3 | HN3 | 1.6° | 1.2° |
| C12 | C9 | N2 | H9 | 122.5° | 120.0° |
| C12 | C9 | C10 | N3 | 105.3° | 85.1° |
| C12 | C9 | C10 | O4 | 74.8° | 95.0° |
| C9 | C12 | C13 | H121 | 125.3° | 120.0° |
| C9 | C12 | C13 | H122 | 125.3° | 120.0° |
| C9 | C12 | H121 | H122 | 116.5° | 120.1° |
| C9 | C12 | C13 | C14 | 102.6° | 90.0° |
| C9 | C12 | C13 | C18 | 76.4° | 90.3° |
| C12 | C9 | N2 | HN2 | 32.3° | 32.0° |
| N2 | C9 | C10 | N3 | 133.3° | 35.0° |
| N2 | C9 | C10 | O4 | 46.7° | 144.9° |
| N2 | C9 | C12 | C13 | 67.7° | 60.0° |
| N2 | C9 | C12 | H121 | 57.6° | 60.0° |
| N2 | C9 | C12 | H122 | 167.0° | 180.0° |
| H9 | C9 | C10 | N3 | 17.4° | 154.9° |
| H9 | C9 | C10 | O4 | 162.6° | 25.0° |
| H9 | C9 | C12 | C13 | 48.3° | 60.0° |
| H9 | C9 | C12 | H121 | 173.7° | 180.0° |
| H9 | C9 | C12 | H122 | 77.0° | 60.0° |
| H9 | C9 | N2 | HN2 | 154.8° | 152.0° |
| C10 | N3 | C11 | HN3 | 180.0° | 179.9° |
| C10 | N3 | C11 | H111 | 180.0° | 179.9° |
| C10 | N3 | C11 | H112 | 54.7° | 60.2° |
| C10 | N3 | C11 | H113 | 54.7° | 59.9° |
| O4 | C10 | N3 | C11 | 1.6° | 1.4° |
| O4 | C10 | N3 | HN3 | 178.4° | 178.7° |
| N3 | C11 | H111 | H112 | 125.3° | 119.9° |
| N3 | C11 | H111 | H113 | 125.3° | 120.0° |
| N3 | C11 | H112 | H113 | 113.8° | 120.1° |
| H111 | C11 | H112 | H113 | 113.7° | 120.0° |
| H111 | C11 | N3 | HN3 | 0.0° | 0.1° |
| H112 | C11 | N3 | HN3 | 125.3° | 120.0° |
| H113 | C11 | N3 | HN3 | 125.3° | 120.0° |
| C13 | C12 | H121 | H122 | 116.6° | 120.0° |
| C12 | C13 | C14 | C18 | 179.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.7° | 179.9° |
| C12 | C13 | C14 | H14 | 0.3° | 0.0° |
| C12 | C13 | C18 | C17 | 178.4° | 179.8° |
| C12 | C13 | C18 | H18 | 1.6° | 0.3° |
| H121 | C12 | C13 | C14 | 22.7° | 30.0° |
| H121 | C12 | C13 | C18 | 158.4° | 149.7° |
| H122 | C12 | C13 | C14 | 132.2° | 150.0° |
| H122 | C12 | C13 | C18 | 48.9° | 29.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H15 | 179.4° | 179.9° |
| C14 | C13 | C18 | C17 | 0.6° | 0.5° |
| C14 | C13 | C18 | H18 | 179.4° | 179.9° |
| C18 | C13 | C14 | C15 | 0.7° | 0.3° |
| C18 | C13 | C14 | H14 | 179.3° | 179.7° |
| C13 | C18 | C17 | C16 | 2.0° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.6° |
| C13 | C18 | C17 | H17 | 178.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C14 | C15 | C16 | H16 | 179.2° | 179.9° |
| H14 | C14 | C15 | C16 | 179.4° | 179.9° |
| H14 | C14 | C15 | H15 | 0.6° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 2.0° | 0.2° |
| C15 | C16 | C17 | H17 | 178.0° | 179.9° |
| H15 | C15 | C16 | C17 | 179.2° | 179.9° |
| H15 | C15 | C16 | H16 | 0.8° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 178.1° | 180.0° |
| H16 | C16 | C17 | C18 | 178.0° | 179.9° |
| H16 | C16 | C17 | H17 | 2.0° | 0.0° |
| H17 | C17 | C18 | H18 | 1.9° | 0.1° |
| HN1 | N1 | O1 | HO1 | 0.0° | 0.1° |
