PJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.54Å | 1.54Å | |
| C28 | N6 | sing | 1.47Å | 1.46Å | |
| C27 | C26 | sing | 1.55Å | 1.55Å | |
| N6 | C29 | sing | 1.34Å | 1.35Å | |
| O | C | doub | 1.22Å | 1.34Å | |
| OXT | C | sing | 1.35Å | 1.22Å | |
| C | C21 | sing | 1.47Å | 1.51Å | |
| C26 | C29 | sing | 1.51Å | 1.50Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C29 | O8 | doub | 1.21Å | 1.23Å | |
| C21 | C20 | doub | 1.33Å | 1.54Å | |
| C25 | CA | sing | 1.53Å | 1.67Å | |
| CA | C20 | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | N6 | 102.2° | 105.5° |
| C28 | C27 | C26 | 106.6° | 101.8° |
| C28 | C27 | H10 | 110.2° | 111.0° |
| C28 | C27 | H11 | 110.2° | 111.0° |
| C27 | C28 | H12 | 111.3° | 110.2° |
| C27 | C28 | H13 | 111.3° | 110.2° |
| C28 | N6 | C29 | 113.8° | 111.3° |
| N6 | C28 | H12 | 111.2° | 110.2° |
| N6 | C28 | H13 | 111.2° | 110.2° |
| C28 | N6 | H14 | 123.1° | 124.4° |
| C27 | C26 | C29 | 101.7° | 104.2° |
| C27 | C26 | C25 | 115.3° | 110.5° |
| C27 | C26 | H9 | 107.8° | 110.6° |
| C26 | C27 | H10 | 110.2° | 110.9° |
| C26 | C27 | H11 | 110.2° | 111.0° |
| N6 | C29 | C26 | 111.0° | 110.1° |
| N6 | C29 | O8 | 122.9° | 124.9° |
| C29 | N6 | H14 | 123.1° | 124.3° |
| O | C | OXT | 127.8° | 120.0° |
| O | C | C21 | 94.7° | 120.0° |
| OXT | C | C21 | 137.5° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | C21 | C20 | 109.4° | 120.0° |
| C | C21 | H4 | 125.3° | 120.0° |
| C29 | C26 | C25 | 115.5° | 110.5° |
| C26 | C29 | O8 | 126.0° | 124.9° |
| C29 | C26 | H9 | 108.3° | 110.5° |
| C26 | C25 | CA | 107.9° | 109.5° |
| C26 | C25 | H7 | 109.9° | 109.5° |
| C26 | C25 | H8 | 109.9° | 109.5° |
| C25 | C26 | H9 | 107.8° | 110.5° |
| C21 | C20 | CA | 93.2° | 120.0° |
| C21 | C20 | H15 | 133.4° | 120.0° |
| C20 | C21 | H4 | 125.3° | 120.0° |
| C25 | CA | C20 | 95.2° | 109.5° |
| C25 | CA | N | 124.0° | 109.4° |
| C25 | CA | HA | 105.5° | 109.4° |
| CA | C25 | H7 | 109.9° | 109.5° |
| CA | C25 | H8 | 109.9° | 109.4° |
| C20 | CA | N | 116.0° | 109.5° |
| C20 | CA | HA | 107.0° | 109.5° |
| CA | C20 | H15 | 133.4° | 120.0° |
| N | CA | HA | 107.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| H7 | C25 | H8 | 109.4° | 109.5° |
| H10 | C27 | H11 | 109.5° | 110.8° |
| H12 | C28 | H13 | 109.5° | 110.3° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | N6 | H12 | 118.8° | 119.0° |
| C27 | C28 | N6 | H13 | 118.8° | 119.0° |
| C28 | C27 | C26 | H10 | 119.6° | 118.1° |
| C28 | C27 | C26 | H11 | 119.5° | 118.2° |
| C27 | C28 | N6 | C29 | 13.5° | 17.1° |
| C28 | C27 | C26 | C29 | 20.4° | 24.8° |
| C28 | C27 | C26 | C25 | 146.1° | 93.9° |
| C28 | C27 | C26 | H9 | 93.4° | 143.5° |
| C28 | C27 | H10 | H11 | 121.3° | 123.9° |
| C27 | C28 | H12 | H13 | 123.4° | 122.0° |
| C27 | C28 | N6 | H14 | 166.5° | 163.0° |
| N6 | C28 | C27 | C26 | 20.7° | 25.5° |
| C28 | N6 | C29 | H14 | 180.0° | 179.9° |
| C28 | N6 | C29 | C26 | 0.5° | 0.4° |
| C28 | N6 | C29 | O8 | 176.6° | 179.6° |
| N6 | C28 | C27 | H10 | 140.3° | 143.5° |
| N6 | C28 | C27 | H11 | 98.8° | 92.7° |
| N6 | C28 | H12 | H13 | 123.4° | 122.0° |
| C27 | C26 | C29 | N6 | 12.8° | 16.2° |
| C27 | C26 | C29 | C25 | 125.6° | 118.7° |
| C27 | C26 | C29 | H9 | 113.4° | 118.8° |
| C27 | C26 | C25 | H9 | 120.5° | 122.7° |
| C27 | C26 | C29 | O8 | 170.3° | 163.7° |
| C27 | C26 | C25 | CA | 83.2° | 179.9° |
| C27 | C26 | C25 | H7 | 36.6° | 60.1° |
| C27 | C26 | C25 | H8 | 157.1° | 59.9° |
| C26 | C27 | H10 | H11 | 121.3° | 123.8° |
| C26 | C27 | C28 | H12 | 139.5° | 93.5° |
| C26 | C27 | C28 | H13 | 98.1° | 144.4° |
| N6 | C29 | C26 | O8 | 176.9° | 180.0° |
| N6 | C29 | C26 | C25 | 138.4° | 102.4° |
| N6 | C29 | C26 | H9 | 100.7° | 135.0° |
| C29 | N6 | C28 | H12 | 132.3° | 101.9° |
| C29 | N6 | C28 | H13 | 105.3° | 136.0° |
| O | C | OXT | C21 | 178.2° | 180.0° |
| O | C | C21 | C20 | 179.1° | 0.1° |
| O | C | C21 | H4 | 0.9° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | C21 | C20 | 2.3° | 180.0° |
| OXT | C | C21 | H4 | 177.7° | 0.1° |
| C | C21 | C20 | H4 | 180.0° | 179.9° |
| C | C21 | C20 | CA | 155.6° | 180.0° |
| C | C21 | C20 | H15 | 24.4° | 0.1° |
| C21 | C | OXT | HXT | 178.2° | 179.9° |
| C29 | C26 | C25 | H9 | 121.2° | 122.6° |
| C29 | C26 | C25 | CA | 158.5° | 65.4° |
| C29 | C26 | C25 | H7 | 81.7° | 54.6° |
| C29 | C26 | C25 | H8 | 38.8° | 174.6° |
| C29 | C26 | C27 | H10 | 139.9° | 142.9° |
| C29 | C26 | C27 | H11 | 99.2° | 93.4° |
| C26 | C29 | N6 | H14 | 179.6° | 179.7° |
| C25 | C26 | C29 | O8 | 44.7° | 77.6° |
| C26 | C25 | CA | H7 | 119.8° | 120.0° |
| C26 | C25 | CA | H8 | 119.8° | 120.0° |
| C26 | C25 | CA | C20 | 167.4° | 65.2° |
| C26 | C25 | CA | N | 66.4° | 174.8° |
| C26 | C25 | CA | HA | 58.1° | 54.8° |
| C26 | C25 | H7 | H8 | 120.7° | 120.0° |
| C25 | C26 | C27 | H10 | 94.3° | 24.3° |
| C25 | C26 | C27 | H11 | 26.6° | 147.9° |
| O8 | C29 | C26 | H9 | 76.3° | 45.0° |
| O8 | C29 | N6 | H14 | 3.4° | 0.3° |
| C21 | C20 | CA | C25 | 134.6° | 125.0° |
| C21 | C20 | CA | H15 | 180.0° | 179.9° |
| C21 | C20 | CA | N | 93.4° | 5.0° |
| C21 | C20 | CA | HA | 26.6° | 115.1° |
| C25 | CA | C20 | N | 132.0° | 120.0° |
| C25 | CA | C20 | HA | 108.0° | 120.0° |
| C25 | CA | N | HA | 123.5° | 119.9° |
| C25 | CA | C20 | H15 | 45.4° | 55.0° |
| CA | C25 | H7 | H8 | 120.7° | 120.0° |
| CA | C25 | C26 | H9 | 37.3° | 57.2° |
| C25 | CA | N | H | 180.0° | 64.3° |
| C25 | CA | N | H2 | 60.0° | 59.7° |
| C20 | CA | N | HA | 119.7° | 120.1° |
| CA | C20 | C21 | H4 | 24.4° | 0.1° |
| C20 | CA | C25 | H7 | 47.6° | 174.8° |
| C20 | CA | C25 | H8 | 72.9° | 54.8° |
| C20 | CA | N | H | 63.3° | 55.7° |
| C20 | CA | N | H2 | 56.8° | 179.7° |
| N | CA | C20 | H15 | 86.6° | 174.9° |
| N | CA | C25 | H7 | 173.9° | 54.8° |
| N | CA | C25 | H8 | 53.4° | 65.2° |
| CA | N | H | H2 | 120.0° | 124.0° |
| HA | CA | C20 | H15 | 153.4° | 65.0° |
| HA | CA | C25 | H7 | 61.7° | 65.2° |
| HA | CA | C25 | H8 | 177.8° | 174.8° |
| HA | CA | N | H | 56.5° | 175.7° |
| HA | CA | N | H2 | 176.5° | 60.3° |
| H15 | C20 | C21 | H4 | 155.7° | 180.0° |
| H7 | C25 | C26 | H9 | 157.1° | 177.2° |
| H8 | C25 | C26 | H9 | 82.5° | 62.8° |
| H9 | C26 | C27 | H10 | 26.2° | 98.3° |
| H9 | C26 | C27 | H11 | 147.0° | 25.3° |
| H10 | C27 | C28 | H12 | 100.9° | 24.6° |
| H10 | C27 | C28 | H13 | 21.5° | 97.5° |
| H11 | C27 | C28 | H12 | 20.0° | 148.3° |
| H11 | C27 | C28 | H13 | 142.3° | 26.3° |
| H12 | C28 | N6 | H14 | 47.7° | 78.0° |
| H13 | C28 | N6 | H14 | 74.6° | 44.1° |
