QBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N3 | sing | 1.35Å | 1.38Å | |
| C10 | C2 | sing | 1.41Å | 1.43Å | |
| N3 | C | sing | 1.36Å | 1.37Å | |
| N | C | sing | 1.37Å | 1.33Å | |
| C | N1 | doub | 1.31Å | 1.33Å | |
| C2 | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.36Å | |
| C1 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | O | sing | 1.45Å | 1.41Å | |
| C5 | C9 | sing | 1.54Å | 1.51Å | |
| O | C6 | sing | 1.44Å | 1.44Å | |
| C9 | O12 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.55Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | C8 | sing | 1.54Å | 1.54Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| C8 | O11 | sing | 1.43Å | 1.42Å | |
| O1 | P | sing | 1.61Å | 1.57Å | |
| O3 | P | doub | 1.48Å | 1.51Å | |
| P | O4 | sing | 1.61Å | 1.60Å | |
| P | O2 | sing | 1.61Å | 1.53Å | |
| O4 | P1 | sing | 1.61Å | 1.59Å | |
| O10 | P2 | doub | 1.48Å | 1.52Å | |
| O5 | P1 | sing | 1.61Å | 1.56Å | |
| O7 | P1 | sing | 1.61Å | 1.59Å | |
| O7 | P2 | sing | 1.61Å | 1.59Å | |
| P1 | O6 | doub | 1.48Å | 1.49Å | |
| P2 | O8 | sing | 1.61Å | 1.52Å | |
| P2 | O9 | sing | 1.61Å | 1.54Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| O8 | H12 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| O12 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O9 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C10 | N3 | 120.7° | 120.9° |
| O13 | C10 | C2 | 125.3° | 120.9° |
| N3 | C10 | C2 | 113.7° | 118.2° |
| C10 | N3 | C | 124.6° | 120.2° |
| C10 | N3 | H16 | 117.7° | 119.9° |
| C10 | C2 | C3 | 135.6° | 134.6° |
| C10 | C2 | C1 | 117.2° | 119.1° |
| N3 | C | N | 117.3° | 118.9° |
| N3 | C | N1 | 123.4° | 122.2° |
| C | N3 | H16 | 117.7° | 119.9° |
| N | C | N1 | 119.2° | 118.9° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| C | N1 | C1 | 113.6° | 121.2° |
| C3 | C2 | C1 | 107.2° | 106.4° |
| C2 | C3 | C4 | 106.7° | 106.7° |
| C2 | C3 | H6 | 126.6° | 126.7° |
| C2 | C1 | N1 | 127.5° | 119.2° |
| C2 | C1 | N2 | 108.2° | 107.2° |
| C3 | C4 | N2 | 109.6° | 109.6° |
| C3 | C4 | H7 | 125.2° | 125.2° |
| C4 | C3 | H6 | 126.6° | 126.7° |
| N1 | C1 | N2 | 124.3° | 133.6° |
| C1 | N2 | C4 | 108.1° | 110.1° |
| C1 | N2 | C5 | 124.0° | 124.9° |
| C4 | N2 | C5 | 126.7° | 125.0° |
| N2 | C4 | H7 | 125.2° | 125.2° |
| N2 | C5 | O | 109.4° | 110.3° |
| N2 | C5 | C9 | 117.3° | 110.4° |
| N2 | C5 | H | 108.5° | 110.4° |
| O | C5 | C9 | 104.2° | 104.8° |
| C5 | O | C6 | 106.2° | 105.3° |
| O | C5 | H | 109.2° | 110.4° |
| C5 | C9 | O12 | 113.6° | 110.5° |
| C5 | C9 | C8 | 98.0° | 104.1° |
| C9 | C5 | H | 107.9° | 110.4° |
| C5 | C9 | H3 | 109.2° | 110.5° |
| O | C6 | C7 | 109.9° | 110.3° |
| O | C6 | C8 | 106.0° | 104.8° |
| O | C6 | H1 | 109.3° | 110.4° |
| O12 | C9 | C8 | 116.2° | 110.5° |
| O12 | C9 | H3 | 110.3° | 110.5° |
| C9 | O12 | H15 | 109.5° | 114.0° |
| C9 | C8 | C6 | 102.8° | 104.0° |
| C9 | C8 | O11 | 111.6° | 110.5° |
| C9 | C8 | H2 | 110.0° | 110.7° |
| C8 | C9 | H3 | 108.9° | 110.6° |
| C7 | C6 | C8 | 115.0° | 110.4° |
| C6 | C7 | O1 | 104.5° | 109.5° |
| C7 | C6 | H1 | 108.5° | 110.3° |
| C6 | C7 | H9 | 110.7° | 109.4° |
| C6 | C7 | H8 | 110.7° | 109.5° |
| C6 | C8 | O11 | 110.5° | 110.5° |
| C8 | C6 | H1 | 108.0° | 110.4° |
| C6 | C8 | H2 | 109.9° | 110.5° |
| C7 | O1 | P | 124.2° | 123.0° |
| O1 | C7 | H9 | 110.7° | 109.5° |
| O1 | C7 | H8 | 110.7° | 109.5° |
| O11 | C8 | H2 | 111.7° | 110.5° |
| C8 | O11 | H14 | 109.5° | 114.0° |
| O1 | P | O3 | 106.6° | 109.5° |
| O1 | P | O4 | 107.2° | 109.4° |
| O1 | P | O2 | 108.2° | 109.5° |
| O3 | P | O4 | 108.4° | 109.5° |
| O3 | P | O2 | 118.9° | 109.5° |
| O4 | P | O2 | 107.1° | 109.5° |
| P | O4 | P1 | 133.0° | 134.0° |
| P | O2 | H10 | 109.5° | 114.0° |
| O4 | P1 | O5 | 107.0° | 109.5° |
| O4 | P1 | O7 | 99.5° | 109.4° |
| O4 | P1 | O6 | 111.3° | 109.5° |
| O10 | P2 | O7 | 107.9° | 109.5° |
| O10 | P2 | O8 | 112.8° | 109.4° |
| O10 | P2 | O9 | 114.6° | 109.5° |
| O5 | P1 | O7 | 108.5° | 109.5° |
| O5 | P1 | O6 | 119.0° | 109.5° |
| P1 | O5 | H11 | 109.5° | 114.0° |
| P1 | O7 | P2 | 135.5° | 134.0° |
| O7 | P1 | O6 | 109.7° | 109.5° |
| O7 | P2 | O8 | 104.7° | 109.5° |
| O7 | P2 | O9 | 105.5° | 109.5° |
| O8 | P2 | O9 | 110.6° | 109.5° |
| P2 | O8 | H12 | 109.5° | 114.0° |
| P2 | O9 | H13 | 109.5° | 114.0° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H5 | N | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C10 | N3 | C2 | 174.1° | 179.2° |
| O13 | C10 | N3 | C | 171.0° | 180.0° |
| O13 | C10 | C2 | C3 | 9.4° | 0.7° |
| O13 | C10 | C2 | C1 | 170.2° | 179.7° |
| O13 | C10 | N3 | H16 | 9.0° | 0.7° |
| C10 | N3 | C | H16 | 180.0° | 179.3° |
| C10 | N3 | C | N | 175.1° | 180.0° |
| C10 | N3 | C | N1 | 1.5° | 0.7° |
| N3 | C10 | C2 | C3 | 176.8° | 180.0° |
| N3 | C10 | C2 | C1 | 3.5° | 0.4° |
| C2 | C10 | N3 | C | 3.1° | 0.7° |
| C10 | C2 | C3 | C1 | 179.7° | 179.6° |
| C10 | C2 | C3 | C4 | 178.5° | 180.0° |
| C10 | C2 | C1 | N1 | 2.8° | 0.1° |
| C10 | C2 | C1 | N2 | 176.5° | 179.9° |
| C2 | C10 | N3 | H16 | 176.9° | 179.9° |
| C10 | C2 | C3 | H6 | 1.5° | 0.1° |
| N3 | C | N | N1 | 176.7° | 179.4° |
| N3 | C | N1 | C1 | 0.2° | 0.3° |
| N3 | C | N | H5 | 176.7° | 0.0° |
| N3 | C | N | H4 | 3.3° | 180.0° |
| N | C | N1 | C1 | 176.3° | 179.6° |
| N | C | N3 | H16 | 4.9° | 0.7° |
| C | N | H5 | H4 | 180.0° | 180.0° |
| C | N1 | C1 | C2 | 0.9° | 0.0° |
| C | N1 | C1 | N2 | 178.2° | 180.0° |
| N1 | C | N3 | H16 | 178.5° | 180.0° |
| N1 | C | N | H5 | 0.0° | 179.3° |
| N1 | C | N | H4 | 180.0° | 0.7° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 177.5° | 179.8° |
| C3 | C2 | C1 | N2 | 3.3° | 0.2° |
| C2 | C3 | C4 | N2 | 1.3° | 0.4° |
| C2 | C3 | C4 | H7 | 178.7° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.4° |
| C2 | C1 | N1 | N2 | 179.1° | 180.0° |
| C2 | C1 | N2 | C4 | 4.1° | 0.0° |
| C2 | C1 | N2 | C5 | 164.1° | 180.0° |
| C1 | C2 | C3 | H6 | 178.8° | 179.6° |
| C3 | C4 | N2 | C1 | 3.4° | 0.2° |
| C3 | C4 | N2 | H7 | 180.0° | 179.8° |
| C3 | C4 | N2 | C5 | 164.3° | 179.7° |
| N1 | C1 | N2 | C4 | 176.6° | 180.0° |
| N1 | C1 | N2 | C5 | 15.2° | 0.0° |
| C1 | N2 | C4 | C5 | 167.8° | 180.0° |
| C1 | N2 | C5 | O | 105.3° | 156.4° |
| C1 | N2 | C5 | C9 | 136.3° | 88.2° |
| C1 | N2 | C4 | H7 | 176.6° | 179.9° |
| C1 | N2 | C5 | H | 13.8° | 34.2° |
| C4 | N2 | C5 | O | 88.7° | 23.5° |
| C4 | N2 | C5 | C9 | 29.6° | 91.9° |
| C4 | N2 | C5 | H | 152.2° | 145.8° |
| N2 | C4 | C3 | H6 | 178.7° | 179.6° |
| N2 | C5 | O | C9 | 126.2° | 118.8° |
| N2 | C5 | O | H | 118.7° | 122.3° |
| N2 | C5 | C9 | H | 122.9° | 122.4° |
| N2 | C5 | O | C6 | 167.3° | 159.3° |
| N2 | C5 | C9 | O12 | 67.9° | 98.6° |
| N2 | C5 | C9 | C8 | 168.9° | 142.8° |
| C5 | N2 | C4 | H7 | 15.6° | 0.1° |
| N2 | C5 | C9 | H3 | 55.6° | 24.0° |
| O | C5 | C9 | H | 116.0° | 118.8° |
| O | C5 | C9 | O12 | 171.0° | 142.6° |
| O | C5 | C9 | C8 | 47.8° | 24.0° |
| C5 | O | C6 | C7 | 141.2° | 159.4° |
| C5 | O | C6 | C8 | 16.3° | 40.5° |
| C5 | O | C6 | H1 | 99.8° | 78.4° |
| O | C5 | C9 | H3 | 65.5° | 94.8° |
| C9 | C5 | O | C6 | 41.1° | 40.5° |
| C5 | C9 | O12 | C8 | 112.5° | 114.7° |
| C5 | C9 | O12 | H3 | 122.9° | 122.7° |
| C5 | C9 | C8 | H3 | 113.5° | 118.7° |
| C5 | C9 | C8 | C6 | 35.8° | 0.0° |
| C5 | C9 | C8 | O11 | 82.7° | 118.6° |
| C5 | C9 | C8 | H2 | 152.8° | 118.7° |
| C5 | C9 | O12 | H15 | 180.0° | 180.0° |
| O | C6 | C8 | C9 | 13.8° | 24.0° |
| O | C6 | C7 | C8 | 119.5° | 115.4° |
| O | C6 | C7 | H1 | 119.5° | 122.3° |
| O | C6 | C8 | H1 | 117.0° | 118.9° |
| O | C6 | C7 | O1 | 165.6° | 69.6° |
| O | C6 | C8 | O11 | 105.4° | 142.6° |
| C6 | O | C5 | H | 74.0° | 78.3° |
| O | C6 | C7 | H9 | 75.1° | 170.4° |
| O | C6 | C7 | H8 | 46.4° | 50.5° |
| O | C6 | C8 | H2 | 130.9° | 94.8° |
| O12 | C9 | C8 | H3 | 125.2° | 122.6° |
| O12 | C9 | C8 | C6 | 157.0° | 118.7° |
| O12 | C9 | C8 | O11 | 38.6° | 0.0° |
| O12 | C9 | C5 | H | 54.9° | 23.8° |
| O12 | C9 | C8 | H2 | 85.9° | 122.7° |
| C9 | C8 | C6 | C7 | 107.8° | 142.8° |
| C9 | C8 | C6 | O11 | 119.2° | 118.7° |
| C9 | C8 | C6 | H2 | 117.1° | 118.8° |
| C9 | C8 | O11 | H2 | 123.6° | 122.8° |
| C8 | C9 | C5 | H | 68.3° | 94.9° |
| C9 | C8 | C6 | H1 | 130.8° | 94.9° |
| C9 | C8 | O11 | H14 | 180.0° | 65.4° |
| C8 | C9 | O12 | H15 | 67.4° | 65.4° |
| C7 | C6 | C8 | H1 | 121.3° | 122.3° |
| C6 | C7 | O1 | H9 | 119.2° | 120.0° |
| C6 | C7 | O1 | H8 | 119.2° | 120.0° |
| C7 | C6 | C8 | O11 | 133.0° | 98.5° |
| C6 | C7 | O1 | P | 166.0° | 180.0° |
| C6 | C7 | H9 | H8 | 122.3° | 119.9° |
| C7 | C6 | C8 | H2 | 9.3° | 24.0° |
| C8 | C6 | C7 | O1 | 74.9° | 175.0° |
| C6 | C8 | O11 | H2 | 122.7° | 122.5° |
| C8 | C6 | C7 | H9 | 44.3° | 55.0° |
| C8 | C6 | C7 | H8 | 165.9° | 64.9° |
| C6 | C8 | C9 | H3 | 77.7° | 118.7° |
| C6 | C8 | O11 | H14 | 66.3° | 180.0° |
| C7 | O1 | P | O3 | 61.1° | 55.0° |
| C7 | O1 | P | O4 | 54.8° | 175.0° |
| C7 | O1 | P | O2 | 170.0° | 65.0° |
| O1 | C7 | C6 | H1 | 46.2° | 52.7° |
| O1 | C7 | H9 | H8 | 122.3° | 120.1° |
| O11 | C8 | C6 | H1 | 11.7° | 23.7° |
| O11 | C8 | C9 | H3 | 163.8° | 122.6° |
| O1 | P | O3 | O4 | 115.1° | 120.0° |
| O1 | P | O3 | O2 | 122.4° | 120.0° |
| O1 | P | O4 | O2 | 115.9° | 120.0° |
| O1 | P | O4 | P1 | 101.3° | 164.9° |
| P | O1 | C7 | H9 | 46.8° | 60.0° |
| P | O1 | C7 | H8 | 74.8° | 60.0° |
| O1 | P | O2 | H10 | 121.7° | 60.0° |
| O3 | P | O4 | O2 | 129.4° | 120.0° |
| O3 | P | O4 | P1 | 144.0° | 45.0° |
| O3 | P | O2 | H10 | 0.0° | 180.0° |
| P | O4 | P1 | O5 | 172.8° | 74.9° |
| P | O4 | P1 | O7 | 74.4° | 165.0° |
| P | O4 | P1 | O6 | 41.3° | 45.1° |
| O4 | P | O2 | H10 | 123.1° | 60.0° |
| O2 | P | O4 | P1 | 14.6° | 75.1° |
| O4 | P1 | O5 | O7 | 106.5° | 120.0° |
| O4 | P1 | O5 | O6 | 127.2° | 120.0° |
| O4 | P1 | O7 | O6 | 116.8° | 120.0° |
| O4 | P1 | O7 | P2 | 174.6° | 160.0° |
| O4 | P1 | O5 | H11 | 127.2° | 60.0° |
| O10 | P2 | O7 | P1 | 116.0° | 40.0° |
| O10 | P2 | O7 | O8 | 120.3° | 120.0° |
| O10 | P2 | O7 | O9 | 122.9° | 120.0° |
| O10 | P2 | O8 | O9 | 129.8° | 120.0° |
| O10 | P2 | O8 | H12 | 0.0° | 60.0° |
| O10 | P2 | O9 | H13 | 0.0° | 180.0° |
| O5 | P1 | O7 | O6 | 131.5° | 120.0° |
| O5 | P1 | O7 | P2 | 63.0° | 80.0° |
| P1 | O7 | P2 | O8 | 123.6° | 160.0° |
| P1 | O7 | P2 | O9 | 6.8° | 80.0° |
| O7 | P1 | O5 | H11 | 126.3° | 60.0° |
| P2 | O7 | P1 | O6 | 68.5° | 40.0° |
| O7 | P2 | O8 | O9 | 113.2° | 120.0° |
| O7 | P2 | O8 | H12 | 117.0° | 179.9° |
| O7 | P2 | O9 | H13 | 118.5° | 60.0° |
| O6 | P1 | O5 | H11 | 0.0° | 180.0° |
| O8 | P2 | O9 | H13 | 128.8° | 60.0° |
| O9 | P2 | O8 | H12 | 129.8° | 60.0° |
| H7 | C4 | C3 | H6 | 1.3° | 0.3° |
| H | C5 | C9 | H3 | 178.5° | 146.4° |
| H1 | C6 | C7 | H9 | 165.4° | 67.3° |
| H1 | C6 | C7 | H8 | 73.0° | 172.8° |
| H1 | C6 | C8 | H2 | 112.1° | 146.3° |
| H2 | C8 | C9 | H3 | 39.3° | 0.1° |
| H2 | C8 | O11 | H14 | 56.4° | 57.4° |
| H3 | C9 | O12 | H15 | 57.1° | 57.3° |
