NQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.33Å | |
| C | N2 | doub | 1.33Å | 1.34Å | |
| C | C1 | sing | 1.41Å | 1.43Å | |
| N2 | C8 | sing | 1.33Å | 1.36Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C8 | O11 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.40Å | |
| C2 | N1 | sing | 1.36Å | 1.37Å | |
| O5 | P1 | doub | 1.48Å | 1.51Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| P1 | O3 | sing | 1.61Å | 1.59Å | |
| P1 | O6 | sing | 1.61Å | 1.60Å | |
| P1 | O4 | sing | 1.61Å | 1.48Å | |
| C3 | O10 | sing | 1.44Å | 1.42Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| O3 | P | sing | 1.61Å | 1.59Å | |
| O6 | P2 | sing | 1.61Å | 1.61Å | |
| O10 | C6 | sing | 1.44Å | 1.44Å | |
| O8 | P2 | doub | 1.48Å | 1.54Å | |
| O2 | P | doub | 1.48Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| P2 | O9 | sing | 1.61Å | 1.54Å | |
| P2 | O7 | sing | 1.61Å | 1.53Å | |
| O | P | sing | 1.61Å | 1.61Å | |
| O | C7 | sing | 1.43Å | 1.44Å | |
| P | O1 | sing | 1.61Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N2 | 117.9° | 120.2° |
| N | C | C1 | 120.5° | 120.2° |
| C | N | H9 | 120.0° | 120.0° |
| C | N | H10 | 120.0° | 120.0° |
| N2 | C | C1 | 121.5° | 119.6° |
| C | N2 | C8 | 120.4° | 120.7° |
| C | C1 | C2 | 117.5° | 119.0° |
| C | C1 | H1 | 121.2° | 120.4° |
| N2 | C8 | O11 | 122.4° | 119.5° |
| N2 | C8 | N1 | 118.8° | 121.1° |
| C1 | C2 | N1 | 121.2° | 119.3° |
| C2 | C1 | H1 | 121.2° | 120.6° |
| C1 | C2 | H2 | 119.4° | 120.4° |
| O11 | C8 | N1 | 118.8° | 119.4° |
| C8 | N1 | C2 | 120.5° | 120.3° |
| C8 | N1 | C3 | 117.4° | 119.9° |
| C2 | N1 | C3 | 122.1° | 119.9° |
| N1 | C2 | H2 | 119.4° | 120.3° |
| O5 | P1 | O3 | 105.7° | 109.5° |
| O5 | P1 | O6 | 108.0° | 109.5° |
| O5 | P1 | O4 | 117.1° | 109.4° |
| N1 | C3 | O10 | 107.7° | 110.6° |
| N1 | C3 | C4 | 112.5° | 110.6° |
| N1 | C3 | H3 | 109.6° | 110.7° |
| O3 | P1 | O6 | 102.0° | 109.5° |
| O3 | P1 | O4 | 110.4° | 109.5° |
| P1 | O3 | P | 129.9° | 134.0° |
| O6 | P1 | O4 | 112.4° | 109.4° |
| P1 | O6 | P2 | 143.1° | 134.0° |
| P1 | O4 | H14 | 109.5° | 114.0° |
| O10 | C3 | C4 | 107.7° | 103.4° |
| C3 | O10 | C6 | 110.1° | 107.0° |
| O10 | C3 | H3 | 110.3° | 110.6° |
| C3 | C4 | C5 | 103.7° | 102.1° |
| C4 | C3 | H3 | 108.9° | 110.6° |
| C3 | C4 | H4 | 110.9° | 111.0° |
| C3 | C4 | H5 | 110.9° | 110.9° |
| O3 | P | O2 | 107.8° | 109.4° |
| O3 | P | O | 97.0° | 109.5° |
| O3 | P | O1 | 110.8° | 109.5° |
| O6 | P2 | O8 | 104.4° | 109.5° |
| O6 | P2 | O9 | 108.2° | 109.5° |
| O6 | P2 | O7 | 113.4° | 109.5° |
| O10 | C6 | C7 | 109.2° | 110.1° |
| O10 | C6 | C5 | 104.0° | 107.3° |
| O10 | C6 | H8 | 110.8° | 109.9° |
| O8 | P2 | O9 | 106.1° | 109.5° |
| O8 | P2 | O7 | 112.1° | 109.5° |
| O2 | P | O | 109.9° | 109.4° |
| O2 | P | O1 | 117.7° | 109.5° |
| C4 | C5 | C6 | 103.0° | 104.1° |
| C5 | C4 | H4 | 110.9° | 110.9° |
| C5 | C4 | H5 | 110.9° | 110.9° |
| C4 | C5 | H6 | 111.1° | 110.5° |
| C4 | C5 | H7 | 111.1° | 110.5° |
| O9 | P2 | O7 | 112.2° | 109.5° |
| P2 | O9 | H16 | 109.5° | 114.0° |
| P2 | O7 | H15 | 109.5° | 114.0° |
| P | O | C7 | 122.6° | 123.0° |
| O | P | O1 | 111.5° | 109.5° |
| O | C7 | C6 | 109.4° | 109.5° |
| O | C7 | H11 | 109.5° | 109.5° |
| O | C7 | H12 | 109.5° | 109.5° |
| P | O1 | H13 | 109.5° | 114.0° |
| C7 | C6 | C5 | 113.1° | 109.9° |
| C7 | C6 | H8 | 109.9° | 109.8° |
| C6 | C7 | H11 | 109.5° | 109.4° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C5 | H6 | 111.0° | 110.5° |
| C6 | C5 | H7 | 111.0° | 110.6° |
| C5 | C6 | H8 | 109.7° | 109.8° |
| H4 | C4 | H5 | 109.4° | 110.8° |
| H6 | C5 | H7 | 109.5° | 110.4° |
| H9 | N | H10 | 120.0° | 120.0° |
| H11 | C7 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N2 | C1 | 179.4° | 179.9° |
| N | C | N2 | C8 | 179.2° | 179.4° |
| N | C | C1 | C2 | 179.5° | 180.0° |
| N | C | C1 | H1 | 0.5° | 0.3° |
| C | N | H9 | H10 | 180.0° | 179.9° |
| N2 | C | C1 | C2 | 0.1° | 0.0° |
| C | N2 | C8 | O11 | 177.6° | 179.8° |
| C | N2 | C8 | N1 | 0.6° | 0.8° |
| N2 | C | C1 | H1 | 179.9° | 179.7° |
| N2 | C | N | H9 | 0.0° | 0.1° |
| N2 | C | N | H10 | 180.0° | 179.9° |
| C1 | C | N2 | C8 | 0.2° | 0.5° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | N1 | 0.1° | 0.3° |
| C | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C | N | H9 | 179.4° | 180.0° |
| C1 | C | N | H10 | 0.6° | 0.1° |
| N2 | C8 | O11 | N1 | 178.2° | 179.4° |
| N2 | C8 | N1 | C2 | 0.8° | 0.5° |
| N2 | C8 | N1 | C3 | 178.6° | 179.5° |
| C1 | C2 | N1 | C8 | 0.5° | 0.1° |
| C1 | C2 | N1 | H2 | 180.0° | 179.9° |
| C1 | C2 | N1 | C3 | 178.9° | 180.0° |
| O11 | C8 | N1 | C2 | 177.5° | 179.9° |
| O11 | C8 | N1 | C3 | 3.1° | 0.0° |
| C8 | N1 | C2 | C3 | 179.4° | 180.0° |
| C8 | N1 | C3 | O10 | 120.2° | 178.5° |
| C8 | N1 | C3 | C4 | 121.2° | 64.5° |
| C8 | N1 | C2 | H2 | 179.5° | 180.0° |
| C8 | N1 | C3 | H3 | 0.1° | 58.5° |
| C2 | N1 | C3 | O10 | 59.2° | 1.4° |
| C2 | N1 | C3 | C4 | 59.4° | 115.5° |
| N1 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | N1 | C3 | H3 | 179.3° | 121.5° |
| O5 | P1 | O3 | O6 | 112.9° | 120.1° |
| O5 | P1 | O3 | O4 | 127.5° | 120.0° |
| O5 | P1 | O6 | O4 | 130.7° | 119.9° |
| O5 | P1 | O3 | P | 172.5° | 39.9° |
| O5 | P1 | O6 | P2 | 155.6° | 44.9° |
| O5 | P1 | O4 | H14 | 0.0° | 179.9° |
| N1 | C3 | O10 | C4 | 121.6° | 118.5° |
| N1 | C3 | O10 | H3 | 119.6° | 123.1° |
| N1 | C3 | C4 | H3 | 121.8° | 123.1° |
| N1 | C3 | O10 | C6 | 133.4° | 158.5° |
| N1 | C3 | C4 | C5 | 108.3° | 155.5° |
| C3 | N1 | C2 | H2 | 1.1° | 0.1° |
| N1 | C3 | C4 | H4 | 10.8° | 37.3° |
| N1 | C3 | C4 | H5 | 132.6° | 86.3° |
| O3 | P1 | O6 | O4 | 118.2° | 120.0° |
| O3 | P1 | O6 | P2 | 93.4° | 165.0° |
| P1 | O3 | P | O2 | 135.7° | 40.1° |
| P1 | O3 | P | O | 110.7° | 160.0° |
| P1 | O3 | P | O1 | 5.5° | 79.9° |
| O3 | P1 | O4 | H14 | 120.9° | 60.0° |
| O6 | P1 | O3 | P | 74.6° | 160.0° |
| P1 | O6 | P2 | O8 | 162.4° | 45.1° |
| P1 | O6 | P2 | O9 | 84.9° | 165.0° |
| P1 | O6 | P2 | O7 | 40.2° | 74.9° |
| O6 | P1 | O4 | H14 | 125.9° | 60.0° |
| O4 | P1 | O3 | P | 45.0° | 80.0° |
| O4 | P1 | O6 | P2 | 24.9° | 75.0° |
| O10 | C3 | C4 | H3 | 119.6° | 118.4° |
| O10 | C3 | C4 | C5 | 10.3° | 37.0° |
| C3 | O10 | C6 | C7 | 150.1° | 146.0° |
| C3 | O10 | C6 | C5 | 29.1° | 26.5° |
| O10 | C3 | C4 | H4 | 129.4° | 81.2° |
| O10 | C3 | C4 | H5 | 108.8° | 155.2° |
| C3 | O10 | C6 | H8 | 88.7° | 92.9° |
| C4 | C3 | O10 | C6 | 11.7° | 40.1° |
| C3 | C4 | C5 | H4 | 119.1° | 118.3° |
| C3 | C4 | C5 | H5 | 119.1° | 118.2° |
| C3 | C4 | C5 | C6 | 26.8° | 20.9° |
| C3 | C4 | H4 | H5 | 122.7° | 123.6° |
| C3 | C4 | C5 | H6 | 92.1° | 139.6° |
| C3 | C4 | C5 | H7 | 145.7° | 97.9° |
| O3 | P | O2 | O | 104.7° | 120.0° |
| O3 | P | O2 | O1 | 126.2° | 120.0° |
| O3 | P | O | O1 | 115.7° | 120.0° |
| O3 | P | O | C7 | 63.8° | 175.0° |
| O3 | P | O1 | H13 | 124.7° | 60.0° |
| O6 | P2 | O8 | O9 | 114.2° | 120.0° |
| O6 | P2 | O8 | O7 | 123.1° | 120.0° |
| O6 | P2 | O9 | O7 | 125.8° | 120.0° |
| O6 | P2 | O7 | H15 | 117.9° | 60.0° |
| O6 | P2 | O9 | H16 | 111.5° | 180.0° |
| O10 | C6 | C5 | C4 | 34.0° | 2.0° |
| O10 | C6 | C7 | O | 62.7° | 67.1° |
| O10 | C6 | C7 | C5 | 115.3° | 117.9° |
| O10 | C6 | C7 | H8 | 121.7° | 121.1° |
| O10 | C6 | C5 | H8 | 118.5° | 119.4° |
| C6 | O10 | C3 | H3 | 107.0° | 78.4° |
| O10 | C6 | C5 | H6 | 85.0° | 116.7° |
| O10 | C6 | C5 | H7 | 152.9° | 120.7° |
| O10 | C6 | C7 | H11 | 177.3° | 52.9° |
| O10 | C6 | C7 | H12 | 57.3° | 172.9° |
| O8 | P2 | O9 | O7 | 122.7° | 120.0° |
| O8 | P2 | O7 | H15 | 0.0° | 180.0° |
| O8 | P2 | O9 | H16 | 0.0° | 60.1° |
| O2 | P | O | O1 | 132.4° | 120.0° |
| O2 | P | O | C7 | 175.7° | 55.0° |
| O2 | P | O1 | H13 | 0.0° | 180.0° |
| C4 | C5 | C6 | C7 | 152.4° | 121.6° |
| C4 | C5 | C6 | H6 | 119.0° | 118.7° |
| C4 | C5 | C6 | H7 | 119.0° | 118.8° |
| C5 | C4 | C3 | H3 | 129.9° | 81.4° |
| C5 | C4 | H4 | H5 | 122.6° | 123.6° |
| C4 | C5 | H6 | H7 | 123.1° | 122.6° |
| C4 | C5 | C6 | H8 | 84.5° | 117.5° |
| O9 | P2 | O7 | H15 | 119.2° | 60.0° |
| O7 | P2 | O9 | H16 | 122.7° | 60.0° |
| P | O | C7 | C6 | 175.0° | 179.9° |
| P | O | C7 | H11 | 55.0° | 60.0° |
| P | O | C7 | H12 | 65.1° | 60.0° |
| O | P | O1 | H13 | 128.4° | 60.0° |
| C7 | O | P | O1 | 51.8° | 65.0° |
| O | C7 | C6 | H11 | 120.0° | 120.0° |
| O | C7 | C6 | H12 | 120.0° | 120.1° |
| O | C7 | C6 | C5 | 178.1° | 175.0° |
| O | C7 | C6 | H8 | 59.0° | 54.1° |
| O | C7 | H11 | H12 | 120.1° | 120.0° |
| C7 | C6 | C5 | H8 | 123.1° | 120.9° |
| C7 | C6 | C5 | H6 | 33.4° | 3.0° |
| C7 | C6 | C5 | H7 | 88.6° | 119.6° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 145.9° | 97.4° |
| C6 | C5 | C4 | H5 | 92.3° | 139.1° |
| C6 | C5 | H6 | H7 | 123.0° | 122.7° |
| C5 | C6 | C7 | H11 | 62.0° | 65.0° |
| C5 | C6 | C7 | H12 | 58.1° | 54.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 111.0° | 160.3° |
| H3 | C3 | C4 | H5 | 10.9° | 36.8° |
| H4 | C4 | C5 | H6 | 27.0° | 21.3° |
| H4 | C4 | C5 | H7 | 95.2° | 143.8° |
| H5 | C4 | C5 | H6 | 148.8° | 102.3° |
| H5 | C4 | C5 | H7 | 26.6° | 20.3° |
| H6 | C5 | C6 | H8 | 156.5° | 123.9° |
| H7 | C5 | C6 | H8 | 34.4° | 1.3° |
| H8 | C6 | C7 | H11 | 61.0° | 174.0° |
| H8 | C6 | C7 | H12 | 179.0° | 66.0° |
