HPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C12 | sing | 1.53Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N13 | C14 | sing | 1.35Å | 1.33Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | O16 | doub | 1.21Å | 1.23Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 111.3° | 109.5° |
| C2 | C1 | H11 | 111.6° | 109.4° |
| C2 | C1 | H12 | 111.5° | 109.4° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | H21 | 111.8° | 109.5° |
| C1 | C2 | H22 | 111.8° | 109.5° |
| C6 | C1 | H11 | 111.5° | 109.5° |
| C6 | C1 | H12 | 111.5° | 109.5° |
| C1 | C6 | H61 | 111.5° | 109.5° |
| C1 | C6 | H62 | 111.3° | 109.4° |
| C1 | C6 | H63 | 111.5° | 109.4° |
| H11 | C1 | H12 | 98.9° | 109.5° |
| C3 | C2 | H21 | 111.8° | 109.5° |
| C3 | C2 | H22 | 111.8° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.6° |
| C2 | C3 | H31 | 111.8° | 109.5° |
| C2 | C3 | H32 | 111.7° | 109.5° |
| H21 | C2 | H22 | 98.6° | 109.4° |
| C4 | C3 | H31 | 111.7° | 109.4° |
| C4 | C3 | H32 | 111.7° | 109.4° |
| C3 | C4 | C5 | 112.3° | 109.6° |
| C3 | C4 | H41 | 111.2° | 109.4° |
| C3 | C4 | H42 | 111.2° | 109.4° |
| H31 | C3 | H32 | 98.7° | 109.4° |
| C5 | C4 | H41 | 111.2° | 109.5° |
| C5 | C4 | H42 | 111.2° | 109.5° |
| C4 | C5 | C12 | 113.6° | 109.5° |
| C4 | C5 | H51 | 110.7° | 109.5° |
| C4 | C5 | H52 | 110.7° | 109.5° |
| H41 | C4 | H42 | 99.2° | 109.4° |
| C12 | C5 | H51 | 110.7° | 109.4° |
| C12 | C5 | H52 | 110.7° | 109.4° |
| C5 | C12 | N13 | 111.1° | 109.6° |
| C5 | C12 | H121 | 111.6° | 109.4° |
| C5 | C12 | H122 | 111.6° | 109.4° |
| H51 | C5 | H52 | 99.6° | 109.4° |
| H61 | C6 | H62 | 111.5° | 109.5° |
| H61 | C6 | H63 | 98.9° | 109.5° |
| H62 | C6 | H63 | 111.5° | 109.4° |
| N13 | C12 | H121 | 111.6° | 109.5° |
| N13 | C12 | H122 | 111.6° | 109.5° |
| C12 | N13 | C14 | 126.2° | 120.1° |
| C12 | N13 | H13 | 122.1° | 120.0° |
| H121 | C12 | H122 | 98.8° | 109.4° |
| C14 | N13 | H13 | 111.7° | 119.9° |
| N13 | C14 | O16 | 123.8° | 120.0° |
| N13 | C14 | H14 | 122.2° | 120.0° |
| O16 | C14 | H14 | 114.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 125.3° | 120.0° |
| C2 | C1 | C6 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 117.4° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 117.7° | 119.9° |
| C1 | C2 | C3 | C4 | 138.2° | 180.0° |
| C1 | C2 | C3 | H31 | 12.9° | 60.0° |
| C1 | C2 | C3 | H32 | 96.6° | 60.0° |
| C2 | C1 | C6 | H61 | 54.7° | 180.0° |
| C2 | C1 | C6 | H62 | 180.0° | 60.0° |
| C2 | C1 | C6 | H63 | 54.8° | 60.0° |
| C6 | C1 | H11 | H12 | 117.5° | 120.0° |
| C6 | C1 | C2 | C3 | 43.1° | 180.0° |
| C6 | C1 | C2 | H21 | 168.4° | 60.0° |
| C6 | C1 | C2 | H22 | 82.1° | 60.0° |
| C1 | C6 | H61 | H62 | 125.1° | 120.0° |
| C1 | C6 | H61 | H63 | 117.5° | 120.0° |
| C1 | C6 | H62 | H63 | 125.3° | 119.9° |
| H11 | C1 | C2 | C3 | 168.4° | 60.0° |
| H11 | C1 | C2 | H21 | 66.4° | 180.0° |
| H11 | C1 | C2 | H22 | 43.1° | 60.0° |
| H11 | C1 | C6 | H61 | NaN° | 60.0° |
| H11 | C1 | C6 | H62 | 54.8° | 60.0° |
| H11 | C1 | C6 | H63 | 70.5° | 179.9° |
| H12 | C1 | C2 | C3 | 82.1° | 60.0° |
| H12 | C1 | C2 | H21 | 43.1° | 60.0° |
| H12 | C1 | C2 | H22 | 152.6° | 180.0° |
| H12 | C1 | C6 | H61 | 70.5° | 60.0° |
| H12 | C1 | C6 | H62 | 54.7° | 179.9° |
| H12 | C1 | C6 | H63 | NaN° | 60.0° |
| C3 | C2 | H21 | H22 | 117.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 117.6° | 120.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H41 | 55.3° | 60.0° |
| C2 | C3 | C4 | H42 | 54.2° | 60.0° |
| H21 | C2 | C3 | C4 | 96.6° | 60.0° |
| H21 | C2 | C3 | H31 | 138.2° | 180.0° |
| H21 | C2 | C3 | H32 | 28.7° | 60.0° |
| H22 | C2 | C3 | C4 | 12.9° | 60.0° |
| H22 | C2 | C3 | H31 | 112.3° | 60.0° |
| H22 | C2 | C3 | H32 | 138.2° | 180.0° |
| C4 | C3 | H31 | H32 | 117.7° | 119.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.1° | 119.9° |
| C3 | C4 | C5 | C12 | 29.6° | 180.0° |
| C3 | C4 | C5 | H51 | 95.7° | 60.0° |
| C3 | C4 | C5 | H52 | 154.9° | 60.0° |
| H31 | C3 | C4 | C5 | 54.2° | 60.0° |
| H31 | C3 | C4 | H41 | 179.5° | 180.0° |
| H31 | C3 | C4 | H42 | 71.1° | 60.1° |
| H32 | C3 | C4 | C5 | 55.3° | 60.0° |
| H32 | C3 | C4 | H41 | 70.0° | 60.1° |
| H32 | C3 | C4 | H42 | 179.4° | 180.0° |
| C5 | C4 | H41 | H42 | 117.1° | 120.0° |
| C4 | C5 | C12 | H51 | 125.3° | 120.0° |
| C4 | C5 | C12 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.5° | 120.0° |
| C4 | C5 | C12 | N13 | 127.5° | 180.0° |
| C4 | C5 | C12 | H121 | 2.2° | 60.0° |
| C4 | C5 | C12 | H122 | 107.3° | 60.0° |
| H41 | C4 | C5 | C12 | 154.9° | 60.0° |
| H41 | C4 | C5 | H51 | 29.6° | 180.0° |
| H41 | C4 | C5 | H52 | 79.8° | 60.0° |
| H42 | C4 | C5 | C12 | 95.6° | 60.0° |
| H42 | C4 | C5 | H51 | 139.1° | 60.0° |
| H42 | C4 | C5 | H52 | 29.6° | 180.0° |
| C12 | C5 | H51 | H52 | 116.6° | 119.9° |
| C5 | C12 | N13 | H121 | 125.3° | 120.0° |
| C5 | C12 | N13 | H122 | 125.2° | 120.0° |
| C5 | C12 | H121 | H122 | 117.5° | 119.9° |
| C5 | C12 | N13 | C14 | 121.0° | 180.0° |
| C5 | C12 | N13 | H13 | 59.0° | 0.0° |
| H51 | C5 | C12 | N13 | 107.2° | 60.0° |
| H51 | C5 | C12 | H121 | 127.5° | 180.0° |
| H51 | C5 | C12 | H122 | 18.0° | 60.1° |
| H52 | C5 | C12 | N13 | 2.2° | 60.0° |
| H52 | C5 | C12 | H121 | 123.0° | 60.1° |
| H52 | C5 | C12 | H122 | 127.5° | 180.0° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| N13 | C12 | H121 | H122 | 117.5° | 120.0° |
| C12 | N13 | C14 | H13 | 180.0° | 180.0° |
| C12 | N13 | C14 | O16 | 1.2° | 0.0° |
| C12 | N13 | C14 | H14 | 178.8° | 180.0° |
| H121 | C12 | N13 | C14 | 113.8° | 60.0° |
| H121 | C12 | N13 | H13 | 66.2° | 120.0° |
| H122 | C12 | N13 | C14 | 4.3° | 60.0° |
| H122 | C12 | N13 | H13 | 175.7° | 120.0° |
| N13 | C14 | O16 | H14 | 180.0° | 180.0° |
| H13 | N13 | C14 | O16 | 178.8° | 180.0° |
| H13 | N13 | C14 | H14 | 1.2° | 0.0° |
