Obsolete: PSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C12 | sing | 1.51Å | 1.54Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | C4 | sing | 1.34Å | 1.37Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | N | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.50Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C | OXT | 121.0° | 120.0° |
| C12 | C | O | 118.2° | 120.0° |
| C | C12 | N | 113.0° | 109.5° |
| C | C12 | C13 | 109.4° | 109.5° |
| C | C12 | H12 | 108.5° | 109.5° |
| OXT | C | O | 120.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C4 | N | C2 | 120.6° | 122.9° |
| N | C4 | O1 | 129.5° | 118.6° |
| N | C4 | C3 | 116.2° | 122.8° |
| C4 | N | C12 | 121.7° | 118.5° |
| N1 | C1 | H1 | 110.0° | 109.6° |
| N1 | C1 | H1A | 109.9° | 109.6° |
| C1 | N1 | C3 | 120.1° | 110.2° |
| C1 | N1 | HN1 | 106.7° | 111.0° |
| N1 | C1 | C2 | 107.5° | 108.7° |
| H1 | C1 | H1A | 109.5° | 109.6° |
| H1 | C1 | C2 | 110.0° | 109.6° |
| H1A | C1 | C2 | 110.0° | 109.7° |
| C3 | N1 | HN1 | 106.8° | 111.0° |
| N1 | C3 | C5 | 112.4° | 109.4° |
| N1 | C3 | H3 | 107.9° | 109.4° |
| N1 | C3 | C4 | 113.6° | 110.0° |
| N | C2 | C1 | 110.3° | 110.1° |
| N | C2 | H2 | 109.3° | 109.4° |
| N | C2 | H2A | 109.3° | 109.4° |
| C2 | N | C12 | 117.5° | 118.6° |
| C1 | C2 | H2 | 109.3° | 109.4° |
| C1 | C2 | H2A | 109.3° | 109.4° |
| H2 | C2 | H2A | 109.4° | 109.3° |
| C5 | C3 | H3 | 107.0° | 109.4° |
| C5 | C3 | C4 | 108.7° | 109.4° |
| C3 | C5 | H5 | 109.7° | 109.5° |
| C3 | C5 | H5A | 109.7° | 109.5° |
| C3 | C5 | C6 | 108.5° | 109.5° |
| H3 | C3 | C4 | 106.9° | 109.3° |
| O1 | C4 | C3 | 111.8° | 118.6° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H5 | C5 | C6 | 109.7° | 109.5° |
| H5A | C5 | C6 | 109.7° | 109.4° |
| C5 | C6 | C11 | 120.7° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C11 | C6 | C7 | 120.0° | 120.0° |
| C6 | C11 | C10 | 117.6° | 120.0° |
| C6 | C11 | H11 | 121.2° | 120.0° |
| C6 | C7 | H7 | 118.6° | 120.0° |
| C6 | C7 | C8 | 122.8° | 120.0° |
| H7 | C7 | C8 | 118.6° | 120.0° |
| C7 | C8 | C9 | 116.9° | 120.0° |
| C7 | C8 | H8 | 121.6° | 120.0° |
| C9 | C8 | H8 | 121.5° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | 122.5° | 119.9° |
| C9 | C10 | H10 | 118.8° | 120.0° |
| C11 | C10 | H10 | 118.7° | 120.1° |
| C10 | C11 | H11 | 121.2° | 120.0° |
| N | C12 | C13 | 108.0° | 109.5° |
| N | C12 | H12 | 109.3° | 109.4° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C12 | C13 | H13 | 108.1° | 109.5° |
| C12 | C13 | H13A | 108.1° | 109.5° |
| C12 | C13 | C14 | 114.8° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | C14 | 108.1° | 109.4° |
| H13A | C13 | C14 | 108.1° | 109.5° |
| C13 | C14 | C15 | 106.7° | 109.5° |
| C13 | C14 | H14 | 110.1° | 109.5° |
| C13 | C14 | H14A | 110.2° | 109.5° |
| C15 | C14 | H14 | 110.1° | 109.4° |
| C15 | C14 | H14A | 110.1° | 109.5° |
| C14 | C15 | C16 | 106.5° | 109.5° |
| C14 | C15 | H15 | 110.2° | 109.5° |
| C14 | C15 | H15A | 110.2° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| C16 | C15 | H15 | 110.2° | 109.5° |
| C16 | C15 | H15A | 110.2° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.4° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C | OXT | O | 180.0° | 179.7° |
| C | C12 | N | C4 | 136.9° | 60.0° |
| C | C12 | N | C2 | 48.8° | 119.7° |
| C | C12 | N | C13 | 121.1° | 120.0° |
| C | C12 | N | H12 | 120.9° | 120.0° |
| C | C12 | C13 | H12 | 118.2° | 120.0° |
| C | C12 | C13 | H13 | 158.2° | 65.0° |
| C | C12 | C13 | H13A | 39.7° | 55.0° |
| C | C12 | C13 | C14 | 81.0° | 175.0° |
| C12 | C | OXT | HXT | 180.0° | 180.0° |
| OXT | C | C12 | N | 93.8° | 180.0° |
| OXT | C | C12 | C13 | 145.9° | 60.0° |
| OXT | C | C12 | H12 | 27.6° | 60.0° |
| N | C4 | C3 | N1 | 31.7° | 17.1° |
| C4 | N | C2 | C12 | 174.3° | 179.6° |
| C4 | N | C2 | C1 | 37.9° | 18.1° |
| C4 | N | C2 | H2 | 158.0° | 102.0° |
| C4 | N | C2 | H2A | 82.3° | 138.3° |
| N | C4 | C3 | C5 | 157.6° | 137.3° |
| N | C4 | C3 | H3 | 87.2° | 103.0° |
| N | C4 | O1 | C3 | 161.3° | 179.9° |
| C4 | N | C12 | C13 | 102.0° | 60.1° |
| C4 | N | C12 | H12 | 16.0° | 180.0° |
| O | C | C12 | N | 86.2° | 0.3° |
| O | C | C12 | C13 | 34.1° | 119.7° |
| O | C | C12 | H12 | 152.4° | 120.3° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| N1 | C1 | H1 | H1A | 120.9° | 120.2° |
| N1 | C1 | H1 | C2 | 118.2° | 119.3° |
| N1 | C1 | H1A | C2 | 118.2° | 119.3° |
| C1 | N1 | C3 | HN1 | 121.5° | 123.3° |
| N1 | C1 | C2 | N | 60.4° | 50.3° |
| N1 | C1 | C2 | H2 | 179.5° | 69.8° |
| N1 | C1 | C2 | H2A | 59.8° | 170.5° |
| C1 | N1 | C3 | C5 | 129.4° | 170.4° |
| C1 | N1 | C3 | H3 | 112.9° | 69.8° |
| C1 | N1 | C3 | C4 | 5.5° | 50.3° |
| H1 | C1 | H1A | C2 | 120.9° | 120.4° |
| H1 | C1 | N1 | C3 | 158.8° | 50.8° |
| H1 | C1 | N1 | HN1 | 79.8° | 174.2° |
| H1 | C1 | C2 | N | 179.9° | 69.5° |
| H1 | C1 | C2 | H2 | 59.8° | 170.4° |
| H1 | C1 | C2 | H2A | 59.9° | 50.7° |
| H1A | C1 | N1 | C3 | 80.6° | 171.1° |
| H1A | C1 | N1 | HN1 | 40.8° | 65.6° |
| H1A | C1 | C2 | N | 59.3° | 170.1° |
| H1A | C1 | C2 | H2 | 60.8° | 50.0° |
| H1A | C1 | C2 | H2A | 179.5° | 69.7° |
| C3 | N1 | C1 | C2 | 39.0° | 69.0° |
| N1 | C3 | C5 | H3 | 118.2° | 119.8° |
| N1 | C3 | C5 | C4 | 126.7° | 120.5° |
| N1 | C3 | H3 | C4 | 122.6° | 120.5° |
| N1 | C3 | C4 | O1 | 164.3° | 162.8° |
| N1 | C3 | C5 | H5 | 78.4° | 175.0° |
| N1 | C3 | C5 | H5A | 161.3° | 54.9° |
| N1 | C3 | C5 | C6 | 41.5° | 65.0° |
| HN1 | N1 | C1 | C2 | 160.5° | 54.3° |
| HN1 | N1 | C3 | C5 | 8.0° | 47.1° |
| HN1 | N1 | C3 | H3 | 125.7° | 166.9° |
| HN1 | N1 | C3 | C4 | 116.0° | 73.1° |
| N | C2 | C1 | H2 | 120.1° | 120.2° |
| N | C2 | C1 | H2A | 120.2° | 120.2° |
| N | C2 | H2 | H2A | 119.6° | 119.7° |
| C2 | N | C4 | O1 | 169.7° | 178.3° |
| C2 | N | C4 | C3 | 9.1° | 1.6° |
| C2 | N | C12 | C13 | 72.3° | 120.3° |
| C2 | N | C12 | H12 | 169.7° | 0.3° |
| C1 | C2 | H2 | H2A | 119.6° | 119.7° |
| C1 | C2 | N | C12 | 147.8° | 161.5° |
| H2 | C2 | N | C12 | 27.7° | 78.3° |
| H2A | C2 | N | C12 | 92.1° | 41.3° |
| C5 | C3 | H3 | C4 | 116.3° | 119.7° |
| C5 | C3 | C4 | O1 | 38.4° | 42.6° |
| C3 | C5 | H5 | H5A | 120.5° | 120.0° |
| C3 | C5 | H5 | C6 | 119.1° | 120.0° |
| C3 | C5 | H5A | C6 | 119.1° | 119.9° |
| C3 | C5 | C6 | C11 | 98.2° | 90.0° |
| C3 | C5 | C6 | C7 | 81.1° | 89.7° |
| H3 | C3 | C4 | O1 | 76.7° | 77.1° |
| H3 | C3 | C5 | H5 | 39.9° | 65.2° |
| H3 | C3 | C5 | H5A | 80.4° | 174.8° |
| H3 | C3 | C5 | C6 | 159.7° | 54.8° |
| O1 | C4 | N | C12 | 4.4° | 2.1° |
| C4 | C3 | C5 | H5 | 155.0° | 54.4° |
| C4 | C3 | C5 | H5A | 34.7° | 65.6° |
| C4 | C3 | C5 | C6 | 85.2° | 174.5° |
| C3 | C4 | N | C12 | 165.0° | 178.0° |
| H5 | C5 | H5A | C6 | 120.4° | 120.0° |
| H5 | C5 | C6 | C11 | 21.7° | 30.1° |
| H5 | C5 | C6 | C7 | 159.1° | 150.3° |
| H5A | C5 | C6 | C11 | 141.9° | 150.1° |
| H5A | C5 | C6 | C7 | 38.8° | 30.3° |
| C5 | C6 | C11 | C7 | 179.3° | 179.7° |
| C5 | C6 | C7 | H7 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.3° | 179.7° |
| C5 | C6 | C11 | H11 | 0.7° | 0.1° |
| C11 | C6 | C7 | H7 | 179.4° | 179.7° |
| C11 | C6 | C7 | C8 | 0.6° | 0.3° |
| C6 | C11 | C10 | C9 | 0.1° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.6° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C6 | C7 | H7 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H8 | 178.9° | 179.9° |
| C7 | C6 | C11 | C10 | 0.0° | 0.6° |
| C7 | C6 | C11 | H11 | 180.0° | 179.8° |
| H7 | C7 | C8 | C9 | 179.0° | 180.0° |
| H7 | C7 | C8 | H8 | 1.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | H9 | 179.1° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| H8 | C8 | C9 | C10 | 179.1° | 179.9° |
| H8 | C8 | C9 | H9 | 0.9° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| H9 | C9 | C10 | C11 | 179.7° | 179.8° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| N | C12 | C13 | H12 | 118.5° | 119.9° |
| N | C12 | C13 | H13 | 34.8° | 55.0° |
| N | C12 | C13 | H13A | 83.6° | 175.0° |
| N | C12 | C13 | C14 | 155.6° | 64.9° |
| C12 | C13 | H13 | H13A | 117.6° | 120.0° |
| C12 | C13 | H13 | C14 | 124.8° | 120.0° |
| C12 | C13 | H13A | C14 | 124.8° | 120.0° |
| C12 | C13 | C14 | C15 | 165.0° | NaN° |
| C12 | C13 | C14 | H14 | 45.4° | 60.0° |
| C12 | C13 | C14 | H14A | 75.5° | 60.0° |
| H12 | C12 | C13 | H13 | 83.6° | 175.0° |
| H12 | C12 | C13 | H13A | 157.9° | 65.0° |
| H12 | C12 | C13 | C14 | 37.1° | 55.0° |
| H13 | C13 | H13A | C14 | 117.6° | 120.0° |
| H13 | C13 | C14 | C15 | 74.2° | 60.0° |
| H13 | C13 | C14 | H14 | 166.2° | 180.0° |
| H13 | C13 | C14 | H14A | 45.3° | 60.0° |
| H13A | C13 | C14 | C15 | 44.2° | 60.0° |
| H13A | C13 | C14 | H14 | 75.4° | 60.0° |
| H13A | C13 | C14 | H14A | 163.8° | 180.0° |
| C13 | C14 | C15 | H14 | 119.6° | 120.0° |
| C13 | C14 | C15 | H14A | 119.6° | 120.1° |
| C13 | C14 | H14 | H14A | 121.3° | 120.1° |
| C13 | C14 | C15 | C16 | 131.7° | 180.0° |
| C13 | C14 | C15 | H15 | 12.2° | 60.0° |
| C13 | C14 | C15 | H15A | 108.8° | 60.0° |
| C15 | C14 | H14 | H14A | 121.2° | 119.9° |
| C14 | C15 | C16 | H15 | 119.5° | 120.0° |
| C14 | C15 | C16 | H15A | 119.5° | 120.0° |
| C14 | C15 | H15 | H15A | 121.4° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 60.0° |
| C14 | C15 | C16 | H16A | 60.0° | 60.0° |
| C14 | C15 | C16 | H16B | 60.0° | 180.0° |
| H14 | C14 | C15 | C16 | 108.7° | 60.0° |
| H14 | C14 | C15 | H15 | 131.7° | 180.0° |
| H14 | C14 | C15 | H15A | 10.8° | 60.0° |
| H14A | C14 | C15 | C16 | 12.1° | 60.0° |
| H14A | C14 | C15 | H15 | 107.4° | 60.0° |
| H14A | C14 | C15 | H15A | 131.6° | 179.9° |
| C16 | C15 | H15 | H15A | 121.4° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 60.5° | NaN° |
| H15 | C15 | C16 | H16A | 179.5° | 60.0° |
| H15 | C15 | C16 | H16B | 59.5° | 60.0° |
| H15A | C15 | C16 | H16 | 60.4° | 60.0° |
| H15A | C15 | C16 | H16A | 59.5° | 180.0° |
| H15A | C15 | C16 | H16B | 179.5° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
