Obsolete: PG1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.83Å | 1.84Å | |
| S1 | C5 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | sing | 1.54Å | 1.58Å | |
| C2 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | C10 | sing | 1.54Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | C11 | sing | 1.50Å | 1.58Å | |
| C3 | H12 | sing | 1.10Å | 1.12Å | |
| N4 | C5 | sing | 1.47Å | 1.51Å | |
| N4 | H11 | sing | 1.02Å | 1.02Å | |
| C5 | C6 | sing | 1.53Å | 1.60Å | |
| C5 | H10 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.52Å | 1.58Å | |
| C6 | N14 | sing | 1.44Å | 1.48Å | |
| C6 | H9 | sing | 1.09Å | 1.11Å | |
| C7 | O8 | doub | 1.23Å | 1.21Å | |
| C7 | OG | sing | 1.36Å | 1.37Å | |
| C9 | H14 | sing | 1.09Å | 1.12Å | |
| C9 | H15 | sing | 1.09Å | 1.12Å | |
| C9 | H16 | sing | 1.09Å | 1.11Å | |
| C10 | H17 | sing | 1.09Å | 1.12Å | |
| C10 | H18 | sing | 1.09Å | 1.12Å | |
| C10 | H19 | sing | 1.09Å | 1.11Å | |
| C11 | O12 | doub | 1.26Å | 1.23Å | |
| C11 | O13 | sing | 1.26Å | 1.23Å | |
| N14 | C15 | sing | 1.39Å | 1.39Å | |
| N14 | H8 | sing | 1.02Å | 1.02Å | |
| C15 | O16 | doub | 1.23Å | 1.25Å | |
| C15 | C17 | sing | 1.52Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H6 | sing | 1.10Å | 1.12Å | |
| C17 | H7 | sing | 1.10Å | 1.11Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.40Å | 1.46Å | Aromatic |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | HC22 | sing | 1.09Å | 1.10Å | |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.45Å | 1.45Å | |
| N | H | sing | 1.00Å | 1.02Å | |
| N | H2 | sing | 1.00Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.54Å | 1.52Å | |
| CA | H22 | sing | 1.10Å | 1.12Å | |
| CB | OG | sing | 1.43Å | 1.42Å | |
| CB | HB2 | sing | 1.10Å | 1.11Å | |
| CB | HB3 | sing | 1.10Å | 1.12Å | |
| C | O | doub | 1.26Å | 1.24Å | |
| C | OXT | sing | 1.27Å | 91.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 96.4° | 93.6° |
| S1 | C2 | C3 | 105.1° | 101.4° |
| S1 | C2 | C9 | 107.1° | 110.0° |
| S1 | C2 | C10 | 106.0° | 108.0° |
| S1 | C5 | N4 | 103.8° | 108.2° |
| S1 | C5 | C6 | 109.4° | 110.0° |
| S1 | C5 | H10 | 111.7° | 108.7° |
| C3 | C2 | C9 | 113.8° | 111.9° |
| C3 | C2 | C10 | 112.3° | 114.7° |
| C2 | C3 | N4 | 105.5° | 108.2° |
| C2 | C3 | C11 | 115.0° | 113.1° |
| C2 | C3 | H12 | 109.1° | 111.5° |
| C9 | C2 | C10 | 111.9° | 110.5° |
| C2 | C9 | H14 | 113.1° | 110.6° |
| C2 | C9 | H15 | 107.1° | 110.6° |
| C2 | C9 | H16 | 113.1° | 110.6° |
| C2 | C10 | H17 | 113.5° | 110.5° |
| C2 | C10 | H18 | 106.0° | 110.6° |
| C2 | C10 | H19 | 113.5° | 110.5° |
| N4 | C3 | C11 | 111.3° | 107.3° |
| N4 | C3 | H12 | 113.0° | 109.8° |
| C3 | N4 | C5 | 119.5° | 107.7° |
| C3 | N4 | H11 | 108.6° | 108.4° |
| C11 | C3 | H12 | 103.1° | 106.8° |
| C3 | C11 | O12 | 119.2° | 114.8° |
| C3 | C11 | O13 | 116.7° | 115.3° |
| C5 | N4 | H11 | 108.6° | 107.7° |
| N4 | C5 | C6 | 104.8° | 112.0° |
| N4 | C5 | H10 | 115.9° | 109.6° |
| C6 | C5 | H10 | 110.8° | 108.3° |
| C5 | C6 | C7 | 106.1° | 110.2° |
| C5 | C6 | N14 | 119.4° | 109.9° |
| C5 | C6 | H9 | 102.3° | 110.4° |
| C7 | C6 | N14 | 98.0° | 112.1° |
| C7 | C6 | H9 | 122.4° | 107.5° |
| C6 | C7 | O8 | 127.4° | 122.7° |
| C6 | C7 | OG | 106.8° | 112.2° |
| N14 | C6 | H9 | 109.9° | 106.5° |
| C6 | N14 | C15 | 120.8° | 122.8° |
| C6 | N14 | H8 | 122.7° | 118.6° |
| O8 | C7 | OG | 125.8° | 125.1° |
| C7 | OG | CB | 111.6° | 115.8° |
| H14 | C9 | H15 | 113.1° | 108.3° |
| H14 | C9 | H16 | 97.3° | 108.3° |
| H15 | C9 | H16 | 113.1° | 108.3° |
| H17 | C10 | H18 | 113.5° | 108.4° |
| H17 | C10 | H19 | 96.9° | 108.3° |
| H18 | C10 | H19 | 113.5° | 108.4° |
| O12 | C11 | O13 | 124.1° | 129.9° |
| C15 | N14 | H8 | 116.5° | 118.6° |
| N14 | C15 | O16 | 122.1° | 124.8° |
| N14 | C15 | C17 | 118.9° | 111.7° |
| O16 | C15 | C17 | 118.9° | 123.5° |
| C15 | C17 | C18 | 117.4° | 113.4° |
| C15 | C17 | H6 | 109.3° | 108.8° |
| C15 | C17 | H7 | 109.3° | 108.6° |
| C18 | C17 | H6 | 109.3° | 109.6° |
| C18 | C17 | H7 | 109.3° | 109.7° |
| C17 | C18 | C19 | 119.0° | 119.4° |
| C17 | C18 | C23 | 121.6° | 119.5° |
| H6 | C17 | H7 | 100.8° | 106.6° |
| C19 | C18 | C23 | 119.4° | 121.1° |
| C18 | C19 | C20 | 121.1° | 119.5° |
| C18 | C19 | H5 | 120.2° | 121.0° |
| C18 | C23 | C22 | 120.0° | 119.5° |
| C18 | C23 | H1 | 120.0° | 121.1° |
| C20 | C19 | H5 | 118.7° | 119.5° |
| C19 | C20 | C21 | 119.5° | 120.0° |
| C19 | C20 | H4 | 117.7° | 120.0° |
| C21 | C20 | H4 | 122.8° | 120.0° |
| C20 | C21 | C22 | 118.9° | 120.0° |
| C20 | C21 | H3 | 123.2° | 119.9° |
| C22 | C21 | H3 | 117.9° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C21 | C22 | HC22 | 118.4° | 120.0° |
| C23 | C22 | HC22 | 120.6° | 120.0° |
| C22 | C23 | H1 | 119.9° | 119.5° |
| CA | N | H | 112.2° | 118.7° |
| CA | N | H2 | 109.6° | 118.8° |
| N | CA | CB | 109.6° | 110.1° |
| N | CA | C | 116.7° | 111.4° |
| N | CA | H22 | 103.8° | 105.6° |
| H | N | H2 | 112.1° | 121.1° |
| CB | CA | C | 107.8° | 115.8° |
| CB | CA | H22 | 113.4° | 107.6° |
| CA | CB | OG | 112.9° | 111.3° |
| CA | CB | HB2 | 111.0° | 111.6° |
| CA | CB | HB3 | 111.0° | 110.5° |
| C | CA | H22 | 105.8° | 105.6° |
| CA | C | O | 119.6° | 116.3° |
| CA | C | OXT | 118.1° | 114.7° |
| OG | CB | HB2 | 111.0° | 108.3° |
| OG | CB | HB3 | 110.9° | 107.3° |
| HB2 | CB | HB3 | 99.3° | 107.8° |
| O | C | OXT | 118.3° | 129.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C9 | 116.9° | 117.2° |
| S1 | C2 | C3 | C10 | 114.7° | 116.0° |
| S1 | C2 | C9 | C10 | 115.7° | 119.1° |
| S1 | C2 | C3 | N4 | 31.5° | 44.1° |
| S1 | C2 | C3 | C11 | 154.6° | 162.8° |
| S1 | C2 | C3 | H12 | 90.2° | 76.8° |
| C2 | S1 | C5 | N4 | 8.8° | 1.6° |
| C2 | S1 | C5 | C6 | 120.2° | 121.0° |
| C2 | S1 | C5 | H10 | 116.7° | 120.5° |
| S1 | C2 | C9 | H14 | 54.7° | 83.5° |
| S1 | C2 | C9 | H15 | 180.0° | 36.5° |
| S1 | C2 | C9 | H16 | 54.7° | 156.5° |
| S1 | C2 | C10 | H17 | 54.7° | 82.2° |
| S1 | C2 | C10 | H18 | 180.0° | 157.8° |
| S1 | C2 | C10 | H19 | 54.7° | 37.8° |
| C5 | S1 | C2 | C3 | 23.9° | 23.2° |
| C5 | S1 | C2 | C9 | 97.5° | 141.8° |
| C5 | S1 | C2 | C10 | 142.9° | 97.6° |
| S1 | C5 | N4 | C3 | 11.1° | 28.1° |
| S1 | C5 | N4 | C6 | 114.7° | 121.4° |
| S1 | C5 | N4 | H10 | 122.9° | 118.4° |
| S1 | C5 | N4 | H11 | 136.4° | 88.5° |
| S1 | C5 | C6 | H10 | 123.6° | 118.7° |
| S1 | C5 | C6 | C7 | 138.4° | 58.7° |
| S1 | C5 | C6 | N14 | 29.3° | 177.1° |
| S1 | C5 | C6 | H9 | 92.2° | 59.9° |
| C3 | C2 | C9 | C10 | 128.6° | 129.0° |
| C2 | C3 | N4 | C11 | 125.4° | 122.3° |
| C2 | C3 | N4 | H12 | 119.2° | 121.9° |
| C2 | C3 | C11 | H12 | 118.7° | 123.0° |
| C2 | C3 | N4 | C5 | 28.9° | 48.3° |
| C2 | C3 | N4 | H11 | 154.1° | 68.0° |
| C3 | C2 | C9 | H14 | 170.5° | 164.6° |
| C3 | C2 | C9 | H15 | 64.3° | 75.4° |
| C3 | C2 | C9 | H16 | 61.0° | 44.6° |
| C3 | C2 | C10 | H17 | 59.5° | 165.6° |
| C3 | C2 | C10 | H18 | 65.8° | 45.6° |
| C3 | C2 | C10 | H19 | 169.0° | 74.4° |
| C2 | C3 | C11 | O12 | 96.8° | 146.9° |
| C2 | C3 | C11 | O13 | 82.5° | 33.0° |
| C9 | C2 | C3 | N4 | 85.4° | 161.3° |
| C9 | C2 | C3 | C11 | 37.7° | 80.0° |
| C9 | C2 | C3 | H12 | 152.9° | 40.4° |
| C2 | C9 | H14 | H15 | 122.0° | 121.3° |
| C2 | C9 | H14 | H16 | 119.0° | 121.4° |
| C2 | C9 | H15 | H16 | 125.3° | 121.4° |
| C9 | C2 | C10 | H17 | 171.1° | 38.1° |
| C9 | C2 | C10 | H18 | 63.6° | 81.9° |
| C9 | C2 | C10 | H19 | 61.7° | 158.1° |
| C10 | C2 | C3 | N4 | 146.3° | 71.9° |
| C10 | C2 | C3 | C11 | 90.7° | 46.8° |
| C10 | C2 | C3 | H12 | 24.5° | 167.2° |
| C10 | C2 | C9 | H14 | 61.0° | 35.6° |
| C10 | C2 | C9 | H15 | 64.3° | 155.5° |
| C10 | C2 | C9 | H16 | 170.4° | 84.4° |
| C2 | C10 | H17 | H18 | 121.1° | 121.3° |
| C2 | C10 | H17 | H19 | 119.4° | 121.3° |
| C2 | C10 | H18 | H19 | 125.3° | 121.3° |
| N4 | C3 | C11 | H12 | 121.5° | 117.7° |
| C3 | N4 | C5 | H11 | 125.3° | 116.7° |
| C3 | N4 | C5 | C6 | 103.6° | 93.3° |
| C3 | N4 | C5 | H10 | 133.9° | 146.5° |
| N4 | C3 | C11 | O12 | 23.1° | 27.7° |
| N4 | C3 | C11 | O13 | 157.6° | 152.3° |
| C11 | C3 | N4 | C5 | 154.3° | 170.6° |
| C11 | C3 | N4 | H11 | 80.5° | 54.3° |
| C3 | C11 | O12 | O13 | 179.2° | 180.0° |
| H12 | C3 | N4 | C5 | 90.3° | 73.7° |
| H12 | C3 | N4 | H11 | 35.0° | 170.1° |
| H12 | C3 | C11 | O12 | 144.5° | 90.0° |
| H12 | C3 | C11 | O13 | 36.2° | 90.0° |
| N4 | C5 | C6 | H10 | 125.7° | 121.0° |
| N4 | C5 | C6 | C7 | 27.7° | 179.1° |
| N4 | C5 | C6 | N14 | 81.5° | 56.8° |
| N4 | C5 | C6 | H9 | 157.0° | 60.4° |
| H11 | N4 | C5 | C6 | 21.6° | 150.1° |
| H11 | N4 | C5 | H10 | 100.8° | 29.8° |
| C5 | C6 | C7 | N14 | 123.8° | 122.9° |
| C5 | C6 | C7 | H9 | 116.5° | 120.4° |
| C5 | C6 | N14 | H9 | 117.6° | 119.6° |
| C5 | C6 | C7 | O8 | 118.5° | 89.6° |
| C5 | C6 | C7 | OG | 58.4° | 90.8° |
| C5 | C6 | N14 | C15 | 88.2° | 149.6° |
| C5 | C6 | N14 | H8 | 91.8° | 30.4° |
| H10 | C5 | C6 | C7 | 98.0° | 60.0° |
| H10 | C5 | C6 | N14 | 152.9° | 64.1° |
| H10 | C5 | C6 | H9 | 31.4° | 178.6° |
| C7 | C6 | N14 | H9 | 128.8° | 117.3° |
| C6 | C7 | O8 | OG | 176.4° | 179.5° |
| C7 | C6 | N14 | C15 | 158.2° | 87.4° |
| C7 | C6 | N14 | H8 | 21.8° | 92.6° |
| C6 | C7 | OG | CB | 174.1° | 179.5° |
| N14 | C6 | C7 | O8 | 5.3° | 33.2° |
| N14 | C6 | C7 | OG | 177.8° | 146.3° |
| C6 | N14 | C15 | H8 | 180.0° | 180.0° |
| C6 | N14 | C15 | O16 | 1.0° | 0.1° |
| C6 | N14 | C15 | C17 | 176.4° | 179.8° |
| H9 | C6 | C7 | O8 | 125.0° | 150.0° |
| H9 | C6 | C7 | OG | 58.1° | 29.5° |
| H9 | C6 | N14 | C15 | 29.4° | 29.9° |
| H9 | C6 | N14 | H8 | 150.6° | 150.0° |
| O8 | C7 | OG | CB | 2.9° | 0.0° |
| C7 | OG | CB | CA | 87.3° | 180.0° |
| C7 | OG | CB | HB2 | 147.4° | 57.0° |
| C7 | OG | CB | HB3 | 37.9° | 59.0° |
| H14 | C9 | H15 | H16 | 109.5° | 117.3° |
| H17 | C10 | H18 | H19 | 109.5° | 117.4° |
| N14 | C15 | O16 | C17 | 177.3° | 179.7° |
| N14 | C15 | C17 | C18 | 97.1° | 120.3° |
| N14 | C15 | C17 | H6 | 28.2° | 1.9° |
| N14 | C15 | C17 | H7 | 137.7° | 117.5° |
| H8 | N14 | C15 | O16 | 179.0° | 179.9° |
| H8 | N14 | C15 | C17 | 3.7° | 0.2° |
| O16 | C15 | C17 | C18 | 80.3° | 60.0° |
| O16 | C15 | C17 | H6 | 154.4° | 177.8° |
| O16 | C15 | C17 | H7 | 44.9° | 62.2° |
| C15 | C17 | C18 | H6 | 125.2° | 121.8° |
| C15 | C17 | C18 | H7 | 125.2° | 121.6° |
| C15 | C17 | H6 | H7 | 115.1° | 116.9° |
| C15 | C17 | C18 | C19 | 55.8° | 90.0° |
| C15 | C17 | C18 | C23 | 124.2° | 90.0° |
| C18 | C17 | H6 | H7 | 115.1° | 118.6° |
| C17 | C18 | C19 | C23 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H5 | 0.1° | 0.0° |
| C17 | C18 | C23 | C22 | 179.9° | 180.0° |
| C17 | C18 | C23 | H1 | 0.1° | 0.1° |
| H6 | C17 | C18 | C19 | 178.9° | 31.8° |
| H6 | C17 | C18 | C23 | 1.0° | 148.3° |
| H7 | C17 | C18 | C19 | 69.4° | 148.4° |
| H7 | C17 | C18 | C23 | 110.5° | 31.6° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H4 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C19 | C18 | C23 | H1 | 179.8° | 180.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.0° |
| C23 | C18 | C19 | H5 | 179.9° | 180.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C18 | C23 | C22 | H1 | 180.0° | 180.0° |
| C18 | C23 | C22 | HC22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H4 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H3 | 179.9° | 180.0° |
| H5 | C19 | C20 | C21 | 180.0° | 180.0° |
| H5 | C19 | C20 | H4 | 0.0° | 0.0° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | HC22 | 180.0° | 180.0° |
| H4 | C20 | C21 | C22 | 179.9° | 180.0° |
| H4 | C20 | C21 | H3 | 0.1° | 0.0° |
| C21 | C22 | C23 | HC22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H1 | 179.9° | 179.9° |
| H3 | C21 | C22 | C23 | 180.0° | 180.0° |
| H3 | C21 | C22 | HC22 | 0.0° | 0.0° |
| HC22 | C22 | C23 | H1 | 0.1° | 0.0° |
| CA | N | H | H2 | 123.8° | 166.2° |
| N | CA | CB | C | 127.9° | 127.5° |
| N | CA | CB | H22 | 115.5° | 114.6° |
| N | CA | C | H22 | 114.8° | 114.2° |
| N | CA | CB | OG | 86.0° | 173.5° |
| N | CA | CB | HB2 | 148.8° | 52.5° |
| N | CA | CB | HB3 | 39.3° | 67.4° |
| N | CA | C | O | 168.5° | 114.3° |
| N | CA | C | OXT | 11.2° | 65.0° |
| H | N | CA | CB | 54.7° | 99.5° |
| H | N | CA | C | 177.5° | 30.4° |
| H | N | CA | H22 | 66.6° | 144.6° |
| H2 | N | CA | CB | 180.0° | 94.0° |
| H2 | N | CA | C | 57.3° | 136.1° |
| H2 | N | CA | H22 | 58.6° | 21.9° |
| CB | CA | C | H22 | 121.5° | 118.9° |
| CA | CB | OG | HB2 | 125.3° | 123.0° |
| CA | CB | OG | HB3 | 125.3° | 121.0° |
| CA | CB | HB2 | HB3 | 116.8° | 121.5° |
| CB | CA | C | O | 67.9° | 118.8° |
| CB | CA | C | OXT | 134.9° | 61.9° |
| C | CA | CB | OG | 146.2° | 58.9° |
| C | CA | CB | HB2 | 20.9° | 180.0° |
| C | CA | CB | HB3 | 88.6° | 60.1° |
| CA | C | O | OXT | 157.2° | 179.1° |
| H22 | CA | CB | OG | 29.5° | 58.9° |
| H22 | CA | CB | HB2 | 95.8° | 62.2° |
| H22 | CA | CB | HB3 | 154.8° | 178.0° |
| H22 | CA | C | O | 53.7° | 0.1° |
| H22 | CA | C | OXT | 103.6° | 179.2° |
| OG | CB | HB2 | HB3 | 116.8° | 115.7° |
