4SQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | C4 | doub | 1.21Å | 1.26Å | |
| C4 | O42 | sing | 1.34Å | 1.26Å | |
| C4 | CA4 | sing | 1.51Å | 1.52Å | |
| CA4 | N4 | sing | 1.47Å | 1.43Å | |
| N4 | C3 | sing | 1.35Å | 1.33Å | |
| C3 | CA3 | sing | 1.51Å | 1.53Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| CA3 | CN3 | sing | 1.53Å | 1.53Å | |
| OP1 | P | doub | 1.48Å | 1.59Å | |
| CN3 | P | sing | 1.82Å | 1.79Å | |
| P | CA2 | sing | 1.82Å | 1.79Å | |
| P | OP2 | sing | 1.61Å | 1.58Å | |
| CA2 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | CA1 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| CA1 | N1 | sing | 1.47Å | 1.43Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| O42 | H5 | sing | 0.97Å | 0.95Å | |
| CA4 | H6 | sing | 1.09Å | 1.10Å | |
| CA4 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| CA3 | H9 | sing | 1.09Å | 1.10Å | |
| CA3 | H10 | sing | 1.09Å | 1.10Å | |
| CN3 | H11 | sing | 1.09Å | 1.10Å | |
| CN3 | H12 | sing | 1.09Å | 1.10Å | |
| OP2 | H13 | sing | 0.97Å | 0.95Å | |
| CA2 | H14 | sing | 1.09Å | 1.10Å | |
| CA2 | H15 | sing | 1.09Å | 1.10Å | |
| CA1 | H16 | sing | 1.09Å | 1.10Å | |
| CA1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O41 | C4 | O42 | 121.1° | 120.0° |
| O41 | C4 | CA4 | 119.8° | 120.0° |
| O42 | C4 | CA4 | 119.1° | 120.0° |
| C4 | O42 | H5 | 109.5° | 117.0° |
| C4 | CA4 | N4 | 111.5° | 109.5° |
| C4 | CA4 | H6 | 108.9° | 109.5° |
| C4 | CA4 | H7 | 108.9° | 109.5° |
| CA4 | N4 | C3 | 118.9° | 120.0° |
| N4 | CA4 | H6 | 109.0° | 109.4° |
| N4 | CA4 | H7 | 109.0° | 109.5° |
| CA4 | N4 | H8 | 120.5° | 120.0° |
| N4 | C3 | CA3 | 118.3° | 120.0° |
| N4 | C3 | O3 | 121.2° | 120.0° |
| C3 | N4 | H8 | 120.5° | 120.0° |
| CA3 | C3 | O3 | 120.5° | 120.0° |
| C3 | CA3 | CN3 | 111.3° | 109.5° |
| C3 | CA3 | H9 | 109.0° | 109.5° |
| C3 | CA3 | H10 | 109.0° | 109.5° |
| CA3 | CN3 | P | 111.8° | 109.5° |
| CN3 | CA3 | H9 | 109.0° | 109.4° |
| CN3 | CA3 | H10 | 109.0° | 109.4° |
| CA3 | CN3 | H11 | 108.9° | 109.5° |
| CA3 | CN3 | H12 | 108.8° | 109.4° |
| OP1 | P | CN3 | 108.8° | 109.5° |
| OP1 | P | CA2 | 107.9° | 109.4° |
| OP1 | P | OP2 | 113.2° | 109.5° |
| CN3 | P | CA2 | 110.2° | 109.5° |
| CN3 | P | OP2 | 108.9° | 109.5° |
| P | CN3 | H11 | 108.8° | 109.5° |
| P | CN3 | H12 | 108.9° | 109.5° |
| CA2 | P | OP2 | 107.8° | 109.5° |
| P | CA2 | N2 | 112.0° | 109.5° |
| P | CA2 | H14 | 108.9° | 109.5° |
| P | CA2 | H15 | 108.9° | 109.5° |
| P | OP2 | H13 | 109.5° | 114.0° |
| CA2 | N2 | C1 | 123.3° | 120.0° |
| CA2 | N2 | H4 | 118.4° | 120.0° |
| N2 | CA2 | H14 | 108.8° | 109.5° |
| N2 | CA2 | H15 | 108.8° | 109.4° |
| N2 | C1 | CA1 | 117.9° | 120.0° |
| N2 | C1 | O1 | 121.0° | 120.1° |
| C1 | N2 | H4 | 118.4° | 120.0° |
| CA1 | C1 | O1 | 121.0° | 120.0° |
| C1 | CA1 | N1 | 110.4° | 109.4° |
| C1 | CA1 | H16 | 109.2° | 109.5° |
| C1 | CA1 | H17 | 109.2° | 109.5° |
| CA1 | N1 | H1 | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | H16 | 109.3° | 109.4° |
| N1 | CA1 | H17 | 109.2° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | CA4 | H7 | 109.5° | 109.5° |
| H9 | CA3 | H10 | 109.5° | 109.5° |
| H11 | CN3 | H12 | 109.5° | 109.4° |
| H14 | CA2 | H15 | 109.4° | 109.4° |
| H16 | CA1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | C4 | O42 | CA4 | 179.5° | 179.7° |
| O41 | C4 | CA4 | N4 | 32.7° | 0.3° |
| O41 | C4 | O42 | H5 | 0.0° | 0.3° |
| O41 | C4 | CA4 | H6 | 153.0° | 119.7° |
| O41 | C4 | CA4 | H7 | 87.6° | 120.3° |
| O42 | C4 | CA4 | N4 | 147.8° | 180.0° |
| O42 | C4 | CA4 | H6 | 27.5° | 60.0° |
| O42 | C4 | CA4 | H7 | 91.9° | 60.0° |
| C4 | CA4 | N4 | H6 | 120.3° | 120.0° |
| C4 | CA4 | N4 | H7 | 120.3° | 120.0° |
| C4 | CA4 | N4 | C3 | 152.7° | 180.0° |
| CA4 | C4 | O42 | H5 | 179.5° | 180.0° |
| C4 | CA4 | H6 | H7 | 119.0° | 120.0° |
| C4 | CA4 | N4 | H8 | 27.3° | 0.1° |
| CA4 | N4 | C3 | H8 | 180.0° | 179.9° |
| CA4 | N4 | C3 | CA3 | 179.5° | 180.0° |
| CA4 | N4 | C3 | O3 | 0.6° | 0.1° |
| N4 | CA4 | H6 | H7 | 119.1° | 120.0° |
| N4 | C3 | CA3 | O3 | 179.9° | 179.9° |
| N4 | C3 | CA3 | CN3 | 162.6° | 179.9° |
| C3 | N4 | CA4 | H6 | 87.1° | 60.1° |
| C3 | N4 | CA4 | H7 | 32.4° | 59.9° |
| N4 | C3 | CA3 | H9 | 42.3° | 60.1° |
| N4 | C3 | CA3 | H10 | 77.1° | 60.0° |
| C3 | CA3 | CN3 | H9 | 120.3° | 120.0° |
| C3 | CA3 | CN3 | H10 | 120.3° | 120.0° |
| C3 | CA3 | CN3 | P | 156.4° | 179.9° |
| CA3 | C3 | N4 | H8 | 0.5° | 0.1° |
| C3 | CA3 | H9 | H10 | 119.1° | 120.1° |
| C3 | CA3 | CN3 | H11 | 36.1° | 60.0° |
| C3 | CA3 | CN3 | H12 | 83.2° | 60.0° |
| O3 | C3 | CA3 | CN3 | 17.2° | 0.0° |
| O3 | C3 | N4 | H8 | 179.4° | 180.0° |
| O3 | C3 | CA3 | H9 | 137.5° | 120.0° |
| O3 | C3 | CA3 | H10 | 103.1° | 119.9° |
| CA3 | CN3 | P | OP1 | 57.9° | 55.0° |
| CA3 | CN3 | P | H11 | 120.4° | 120.0° |
| CA3 | CN3 | P | H12 | 120.3° | 120.0° |
| CA3 | CN3 | P | CA2 | 176.1° | 175.0° |
| CA3 | CN3 | P | OP2 | 65.9° | 65.0° |
| CN3 | CA3 | H9 | H10 | 119.2° | 119.9° |
| CA3 | CN3 | H11 | H12 | 118.9° | 119.9° |
| OP1 | P | CN3 | CA2 | 118.2° | 120.0° |
| OP1 | P | CN3 | OP2 | 123.9° | 120.0° |
| OP1 | P | CA2 | OP2 | 122.6° | 120.0° |
| OP1 | P | CA2 | N2 | 57.1° | 60.0° |
| OP1 | P | CN3 | H11 | 178.3° | 175.0° |
| OP1 | P | CN3 | H12 | 62.4° | 65.0° |
| OP1 | P | OP2 | H13 | 0.0° | 180.0° |
| OP1 | P | CA2 | H14 | 177.5° | 60.1° |
| OP1 | P | CA2 | H15 | 63.3° | 180.0° |
| CN3 | P | CA2 | OP2 | 118.7° | 120.0° |
| CN3 | P | CA2 | N2 | 175.8° | 180.0° |
| P | CN3 | CA3 | H9 | 83.3° | 60.0° |
| P | CN3 | CA3 | H10 | 36.1° | 60.0° |
| P | CN3 | H11 | H12 | 118.9° | 120.0° |
| CN3 | P | OP2 | H13 | 121.2° | 60.0° |
| CN3 | P | CA2 | H14 | 63.8° | 60.0° |
| CN3 | P | CA2 | H15 | 55.4° | 60.0° |
| P | CA2 | N2 | H14 | 120.4° | 120.1° |
| P | CA2 | N2 | H15 | 120.4° | 120.0° |
| P | CA2 | N2 | C1 | 149.4° | 95.0° |
| P | CA2 | N2 | H4 | 30.5° | 84.9° |
| CA2 | P | CN3 | H11 | 63.6° | 65.0° |
| CA2 | P | CN3 | H12 | 55.7° | 55.0° |
| CA2 | P | OP2 | H13 | 119.3° | 60.0° |
| P | CA2 | H14 | H15 | 118.9° | 120.0° |
| OP2 | P | CA2 | N2 | 65.5° | 60.0° |
| OP2 | P | CN3 | H11 | 54.4° | 55.0° |
| OP2 | P | CN3 | H12 | 173.7° | 175.0° |
| OP2 | P | CA2 | H14 | 54.9° | 180.0° |
| OP2 | P | CA2 | H15 | 174.1° | 60.0° |
| CA2 | N2 | C1 | H4 | 180.0° | 179.9° |
| CA2 | N2 | C1 | CA1 | 179.8° | 180.0° |
| CA2 | N2 | C1 | O1 | 0.3° | 0.0° |
| N2 | CA2 | H14 | H15 | 118.8° | 119.9° |
| N2 | C1 | CA1 | O1 | 179.9° | 180.0° |
| N2 | C1 | CA1 | N1 | 65.8° | 180.0° |
| C1 | N2 | CA2 | H14 | 29.0° | 145.0° |
| C1 | N2 | CA2 | H15 | 90.2° | 25.1° |
| N2 | C1 | CA1 | H16 | 174.0° | 60.0° |
| N2 | C1 | CA1 | H17 | 54.3° | 60.0° |
| C1 | CA1 | N1 | H16 | 120.1° | 120.0° |
| C1 | CA1 | N1 | H17 | 120.1° | 120.0° |
| C1 | CA1 | N1 | H1 | 180.0° | 180.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 56.1° |
| CA1 | C1 | N2 | H4 | 0.2° | 0.1° |
| C1 | CA1 | H16 | H17 | 119.6° | 120.0° |
| O1 | C1 | CA1 | N1 | 114.1° | 0.0° |
| O1 | C1 | N2 | H4 | 179.7° | 179.9° |
| O1 | C1 | CA1 | H16 | 6.0° | 120.0° |
| O1 | C1 | CA1 | H17 | 125.8° | 120.0° |
| CA1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | CA1 | H16 | H17 | 119.6° | 120.0° |
| H1 | N1 | CA1 | H16 | 59.9° | 60.0° |
| H1 | N1 | CA1 | H17 | 59.9° | 60.0° |
| H2 | N1 | CA1 | H16 | 179.9° | 63.9° |
| H2 | N1 | CA1 | H17 | 60.2° | 176.1° |
| H4 | N2 | CA2 | H14 | 150.9° | 35.1° |
| H4 | N2 | CA2 | H15 | 89.8° | 155.0° |
| H6 | CA4 | N4 | H8 | 93.0° | 120.0° |
| H7 | CA4 | N4 | H8 | 147.6° | 120.0° |
| H9 | CA3 | CN3 | H11 | 156.4° | 180.0° |
| H9 | CA3 | CN3 | H12 | 37.1° | 60.0° |
| H10 | CA3 | CN3 | H11 | 84.2° | 60.1° |
| H10 | CA3 | CN3 | H12 | 156.5° | 180.0° |
