HEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | P | sing | 1.82Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | O3P | sing | 1.36Å | 1.43Å | |
| C12 | C14 | sing | 1.51Å | 1.53Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C15 | O6 | sing | 1.34Å | 1.23Å | |
| O1P | P | doub | 1.48Å | 1.48Å | |
| O2P | P | sing | 1.61Å | 1.48Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | P | sing | 1.61Å | 1.62Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 109.6° | 109.5° |
| C2 | C1 | P | 109.0° | 109.5° |
| C2 | C1 | H1 | 110.3° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C1 | C2 | H21 | 111.4° | 109.5° |
| C1 | C2 | H22 | 111.3° | 109.5° |
| N1 | C1 | P | 111.4° | 109.5° |
| N1 | C1 | H1 | 107.9° | 109.5° |
| C1 | N1 | C12 | 122.2° | 120.0° |
| C1 | N1 | HN1 | 123.2° | 120.0° |
| P | C1 | H1 | 108.6° | 109.4° |
| C1 | P | O1P | 109.8° | 109.5° |
| C1 | P | O2P | 107.4° | 109.5° |
| C1 | P | O3P | 98.8° | 109.6° |
| C3 | C2 | H21 | 111.3° | 109.5° |
| C3 | C2 | H22 | 111.3° | 109.5° |
| C2 | C3 | C4 | 112.9° | 109.5° |
| C2 | C3 | H31 | 111.0° | 109.4° |
| C2 | C3 | H32 | 111.0° | 109.5° |
| H21 | C2 | H22 | 99.0° | 109.5° |
| C4 | C3 | H31 | 110.9° | 109.5° |
| C4 | C3 | H32 | 110.9° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.5° |
| C3 | C4 | H41 | 111.2° | 109.5° |
| C3 | C4 | H42 | 111.2° | 109.5° |
| H31 | C3 | H32 | 99.4° | 109.5° |
| C5 | C4 | H41 | 111.1° | 109.5° |
| C5 | C4 | H42 | 111.1° | 109.5° |
| C4 | C5 | H51 | 112.3° | 109.5° |
| C4 | C5 | H52 | 111.2° | 109.4° |
| C4 | C5 | H53 | 111.2° | 109.4° |
| H41 | C4 | H42 | 99.2° | 109.4° |
| H51 | C5 | H52 | 111.1° | 109.5° |
| H51 | C5 | H53 | 111.2° | 109.5° |
| H52 | C5 | H53 | 99.2° | 109.5° |
| C7 | C6 | C11 | 120.0° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C11 | C6 | H6 | 120.2° | 120.0° |
| C6 | C11 | C10 | 119.6° | 119.8° |
| C6 | C11 | O3P | 120.5° | 120.1° |
| C8 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | O3P | 119.9° | 120.1° |
| C11 | O3P | P | 124.9° | 106.9° |
| C14 | C12 | O4 | 120.7° | 120.0° |
| C14 | C12 | N1 | 117.0° | 120.1° |
| C12 | C14 | C13 | 116.6° | 109.5° |
| C12 | C14 | H141 | 109.7° | 109.5° |
| C12 | C14 | H142 | 109.6° | 109.5° |
| O4 | C12 | N1 | 122.1° | 119.9° |
| C12 | N1 | HN1 | 114.6° | 119.9° |
| C14 | C13 | C15 | 115.6° | 109.5° |
| C14 | C13 | H131 | 110.0° | 109.5° |
| C14 | C13 | H132 | 110.0° | 109.4° |
| C13 | C14 | H141 | 109.7° | 109.5° |
| C13 | C14 | H142 | 109.6° | 109.4° |
| C15 | C13 | H131 | 110.0° | 109.4° |
| C15 | C13 | H132 | 110.0° | 109.5° |
| C13 | C15 | O5 | 117.5° | 119.9° |
| C13 | C15 | O6 | 118.1° | 120.1° |
| H131 | C13 | H132 | 100.3° | 109.4° |
| H141 | C14 | H142 | 100.5° | 109.4° |
| O5 | C15 | O6 | 121.3° | 120.0° |
| C15 | O6 | HO6 | 118.1° | 120.0° |
| O1P | P | O2P | 119.7° | 109.4° |
| O1P | P | O3P | 110.2° | 109.4° |
| P | O2P | HOP2 | 107.4° | 106.8° |
| O2P | P | O3P | 108.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | P | 120.7° | 120.0° |
| C2 | C1 | N1 | H1 | 120.2° | 120.0° |
| C2 | C1 | P | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.2° | 120.0° |
| C1 | C2 | C3 | C4 | 176.9° | 180.0° |
| C1 | C2 | C3 | H31 | 51.6° | 60.0° |
| C1 | C2 | C3 | H32 | 57.9° | 60.0° |
| C2 | C1 | N1 | C12 | 122.8° | 150.0° |
| C2 | C1 | P | O1P | 37.6° | 60.0° |
| C2 | C1 | P | O2P | 169.3° | 180.0° |
| C2 | C1 | P | O3P | 77.7° | 60.0° |
| C2 | C1 | N1 | HN1 | 57.2° | 30.0° |
| N1 | C1 | P | H1 | 118.7° | 120.0° |
| N1 | C1 | C2 | C3 | 68.2° | 180.0° |
| N1 | C1 | C2 | H21 | 57.0° | 60.0° |
| N1 | C1 | C2 | H22 | 166.5° | 60.0° |
| C1 | N1 | C12 | C14 | 179.8° | 180.0° |
| C1 | N1 | C12 | O4 | 3.6° | 0.0° |
| C1 | N1 | C12 | HN1 | 180.0° | 180.0° |
| N1 | C1 | P | O1P | 83.5° | 60.0° |
| N1 | C1 | P | O2P | 48.2° | 59.9° |
| N1 | C1 | P | O3P | 161.2° | 180.0° |
| P | C1 | C2 | C3 | 169.6° | 60.0° |
| P | C1 | C2 | H21 | 65.1° | 60.1° |
| P | C1 | C2 | H22 | 44.4° | 180.0° |
| C1 | P | O3P | C11 | 139.8° | 180.0° |
| P | C1 | N1 | C12 | 116.5° | 90.0° |
| C1 | P | O1P | O2P | 124.8° | 120.0° |
| C1 | P | O1P | O3P | 107.8° | 120.1° |
| C1 | P | O2P | O3P | 106.1° | 120.1° |
| C1 | P | O2P | HOP2 | 180.0° | 60.0° |
| P | C1 | N1 | HN1 | 63.5° | 90.0° |
| H1 | C1 | C2 | C3 | 50.5° | 60.0° |
| H1 | C1 | C2 | H21 | 175.8° | 180.0° |
| H1 | C1 | C2 | H22 | 74.8° | 60.0° |
| H1 | C1 | N1 | C12 | 2.6° | 30.0° |
| H1 | C1 | P | O1P | 157.8° | 180.0° |
| H1 | C1 | P | O2P | 70.5° | 60.1° |
| H1 | C1 | P | O3P | 42.5° | 60.0° |
| H1 | C1 | N1 | HN1 | 177.4° | 150.0° |
| C3 | C2 | H21 | H22 | 117.1° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.9° | 120.0° |
| C2 | C3 | C4 | C5 | 67.1° | 180.0° |
| C2 | C3 | C4 | H41 | 167.7° | 60.0° |
| C2 | C3 | C4 | H42 | 58.2° | 59.9° |
| H21 | C2 | C3 | C4 | 57.8° | 60.0° |
| H21 | C2 | C3 | H31 | 176.9° | 180.0° |
| H21 | C2 | C3 | H32 | 67.4° | 60.0° |
| H22 | C2 | C3 | C4 | 51.6° | 60.0° |
| H22 | C2 | C3 | H31 | 73.7° | 60.0° |
| H22 | C2 | C3 | H32 | 176.8° | NaN° |
| C4 | C3 | H31 | H32 | 116.8° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.1° | 120.0° |
| C3 | C4 | C5 | H51 | 180.0° | 180.0° |
| C3 | C4 | C5 | H52 | 54.8° | 60.0° |
| C3 | C4 | C5 | H53 | 54.8° | 60.0° |
| H31 | C3 | C4 | C5 | 58.2° | 60.0° |
| H31 | C3 | C4 | H41 | 67.0° | 179.9° |
| H31 | C3 | C4 | H42 | 176.5° | 60.0° |
| H32 | C3 | C4 | C5 | 167.7° | 60.0° |
| H32 | C3 | C4 | H41 | 42.4° | 60.0° |
| H32 | C3 | C4 | H42 | 67.1° | 179.9° |
| C5 | C4 | H41 | H42 | 117.0° | 120.0° |
| C4 | C5 | H51 | H52 | 125.2° | 119.9° |
| C4 | C5 | H51 | H53 | 125.2° | 120.0° |
| C4 | C5 | H52 | H53 | 117.1° | 119.9° |
| H41 | C4 | C5 | H51 | 54.7° | 59.9° |
| H41 | C4 | C5 | H52 | 179.9° | 60.0° |
| H41 | C4 | C5 | H53 | 70.5° | 180.0° |
| H42 | C4 | C5 | H51 | 54.7° | 60.0° |
| H42 | C4 | C5 | H52 | 70.5° | 180.0° |
| H42 | C4 | C5 | H53 | 179.9° | 60.0° |
| H51 | C5 | H52 | H53 | 117.1° | 120.1° |
| C7 | C6 | C11 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.3° | 0.3° |
| C7 | C6 | C11 | O3P | 177.2° | 180.0° |
| C11 | C6 | C7 | C8 | 0.0° | 0.0° |
| C11 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.4° | 0.5° |
| C6 | C11 | C10 | O3P | 177.5° | 179.7° |
| C6 | C11 | C10 | H10 | 179.6° | 180.0° |
| C6 | C11 | O3P | P | 71.1° | 90.0° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H6 | C6 | C11 | C10 | 179.7° | 179.8° |
| H6 | C6 | C11 | O3P | 2.8° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.7° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | O3P | 177.1° | 179.7° |
| H9 | C9 | C10 | C11 | 179.7° | 179.6° |
| H9 | C9 | C10 | H10 | 0.3° | 0.2° |
| C10 | C11 | O3P | P | 111.5° | 90.3° |
| H10 | C10 | C11 | O3P | 2.9° | 0.3° |
| C11 | O3P | P | O1P | 24.8° | 59.9° |
| C11 | O3P | P | O2P | 108.3° | 60.0° |
| C14 | C12 | O4 | N1 | 176.6° | 180.0° |
| C12 | C14 | C13 | H141 | 125.3° | 120.0° |
| C12 | C14 | C13 | H142 | 125.2° | 120.1° |
| C12 | C14 | C13 | C15 | 63.6° | 180.0° |
| C12 | C14 | C13 | H131 | 61.6° | 60.0° |
| C12 | C14 | C13 | H132 | 171.2° | 60.0° |
| C12 | C14 | H141 | H142 | 115.4° | 120.0° |
| C14 | C12 | N1 | HN1 | 0.3° | 0.0° |
| O4 | C12 | C14 | C13 | 27.3° | 0.0° |
| O4 | C12 | C14 | H141 | 98.0° | 120.0° |
| O4 | C12 | C14 | H142 | 152.5° | 120.0° |
| O4 | C12 | N1 | HN1 | 176.4° | 180.0° |
| N1 | C12 | C14 | C13 | 149.5° | 180.0° |
| N1 | C12 | C14 | H141 | 85.2° | 60.0° |
| N1 | C12 | C14 | H142 | 24.2° | 60.0° |
| C14 | C13 | C15 | H131 | 125.3° | 120.0° |
| C14 | C13 | C15 | H132 | 125.2° | 120.0° |
| C14 | C13 | H131 | H132 | 115.8° | 120.0° |
| C13 | C14 | H141 | H142 | 115.4° | 119.9° |
| C14 | C13 | C15 | O5 | 100.2° | 0.0° |
| C14 | C13 | C15 | O6 | 99.3° | 180.0° |
| C15 | C13 | H131 | H132 | 115.8° | 120.0° |
| C15 | C13 | C14 | H141 | 171.1° | 60.0° |
| C15 | C13 | C14 | H142 | 61.6° | 59.9° |
| C13 | C15 | O5 | O6 | 159.8° | 180.0° |
| C13 | C15 | O6 | HO6 | 180.0° | 179.9° |
| H131 | C13 | C14 | H141 | 63.7° | 180.0° |
| H131 | C13 | C14 | H142 | 173.1° | 60.1° |
| H131 | C13 | C15 | O5 | 25.1° | 120.0° |
| H131 | C13 | C15 | O6 | 135.4° | 60.0° |
| H132 | C13 | C14 | H141 | 45.9° | 60.0° |
| H132 | C13 | C14 | H142 | 63.6° | 180.0° |
| H132 | C13 | C15 | O5 | 134.6° | 120.0° |
| H132 | C13 | C15 | O6 | 25.9° | 60.0° |
| O5 | C15 | O6 | HO6 | 20.3° | 0.0° |
| O1P | P | O2P | O3P | 128.0° | 119.9° |
| O1P | P | O2P | HOP2 | 54.0° | 180.0° |
| HOP2 | O2P | P | O3P | 74.0° | 60.1° |
