OAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N2 | doub | 1.22Å | 1.31Å | |
| O1 | N2 | sing | 1.22Å | 1.30Å | |
| N2 | C3 | sing | 1.48Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | O3 | sing | 1.43Å | 1.36Å | |
| C4 | C5 | sing | 1.39Å | 1.49Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.48Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.44Å | |
| C6 | C9 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.47Å | |
| C7 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| C11 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C12 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N2 | O1 | 119.3° | 120.0° |
| O2 | N2 | C3 | 122.0° | 120.0° |
| O1 | N2 | C3 | 118.7° | 120.0° |
| N2 | C3 | C4 | 119.3° | 120.1° |
| N2 | C3 | C2 | 121.1° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H2 | 120.0° | 119.9° |
| C3 | C2 | C10 | 122.5° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C2 | C10 | O3 | 107.5° | 109.5° |
| C10 | C2 | C1 | 117.1° | 119.9° |
| C2 | C10 | H8 | 110.0° | 109.4° |
| C2 | C10 | H9 | 109.9° | 109.5° |
| O3 | C10 | H8 | 109.9° | 109.5° |
| O3 | C10 | H9 | 109.9° | 109.5° |
| C10 | O3 | H22 | 109.5° | 114.0° |
| C4 | C5 | N1 | 120.6° | 119.2° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.3° |
| C2 | C1 | H1 | 120.0° | 119.8° |
| N1 | C5 | C6 | 119.8° | 120.8° |
| C5 | N1 | C7 | 118.9° | 118.9° |
| C5 | N1 | H19 | 107.1° | 120.6° |
| C5 | C6 | C1 | 120.6° | 119.6° |
| C5 | C6 | C9 | 121.9° | 121.5° |
| C1 | C6 | C9 | 117.5° | 119.0° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| N1 | C7 | C8 | 121.1° | 107.9° |
| N1 | C7 | C11 | 113.5° | 109.9° |
| N1 | C7 | H3 | 103.2° | 109.7° |
| C7 | N1 | H19 | 107.1° | 120.5° |
| C6 | C9 | C8 | 113.6° | 110.5° |
| C6 | C9 | H6 | 108.4° | 109.3° |
| C6 | C9 | H7 | 108.4° | 109.3° |
| C8 | C7 | C11 | 110.9° | 109.8° |
| C7 | C8 | C9 | 118.9° | 108.8° |
| C8 | C7 | H3 | 102.8° | 109.8° |
| C7 | C8 | H4 | 107.1° | 109.6° |
| C7 | C8 | H5 | 107.1° | 109.6° |
| C7 | C11 | N3 | 106.6° | 109.5° |
| C11 | C7 | H3 | 102.4° | 109.8° |
| C7 | C11 | H10 | 110.2° | 109.5° |
| C7 | C11 | H11 | 110.2° | 109.5° |
| C9 | C8 | H4 | 107.0° | 109.6° |
| C9 | C8 | H5 | 107.1° | 109.7° |
| C8 | C9 | H6 | 108.4° | 109.3° |
| C8 | C9 | H7 | 108.4° | 109.3° |
| C11 | N3 | C14 | 113.4° | 111.0° |
| N3 | C11 | H10 | 110.2° | 109.5° |
| N3 | C11 | H11 | 110.2° | 109.5° |
| C11 | N3 | H20 | 108.5° | 111.0° |
| N3 | C14 | C13 | 108.9° | 109.5° |
| N3 | C14 | C12 | 109.7° | 109.5° |
| N3 | C14 | H18 | 109.9° | 109.5° |
| C14 | N3 | H20 | 108.5° | 111.0° |
| C13 | C14 | C12 | 109.7° | 109.5° |
| C14 | C13 | H15 | 109.5° | 109.4° |
| C14 | C13 | H16 | 109.5° | 109.4° |
| C14 | C13 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.1° | 109.5° |
| C14 | C12 | H12 | 109.5° | 109.4° |
| C14 | C12 | H13 | 109.5° | 109.5° |
| C14 | C12 | H14 | 109.5° | 109.4° |
| C12 | C14 | H18 | 109.6° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.1° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N2 | O1 | C3 | 179.6° | 180.0° |
| O2 | N2 | C3 | C4 | 132.2° | 180.0° |
| O2 | N2 | C3 | C2 | 48.9° | 0.1° |
| O1 | N2 | C3 | C4 | 48.3° | 0.0° |
| O1 | N2 | C3 | C2 | 130.7° | 180.0° |
| N2 | C3 | C4 | C2 | 179.0° | 180.0° |
| N2 | C3 | C2 | C10 | 0.7° | 0.0° |
| N2 | C3 | C4 | C5 | 179.2° | 180.0° |
| N2 | C3 | C2 | C1 | 179.2° | 180.0° |
| N2 | C3 | C4 | H2 | 0.8° | 0.1° |
| C4 | C3 | C2 | C10 | 179.6° | 179.9° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | C5 | N1 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C2 | C10 | C1 | 179.9° | 180.0° |
| C3 | C2 | C10 | O3 | 169.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H2 | 179.7° | 179.9° |
| C3 | C2 | C10 | H8 | 70.6° | 60.0° |
| C3 | C2 | C10 | H9 | 50.0° | 59.9° |
| C2 | C10 | O3 | H8 | 119.7° | 120.0° |
| C2 | C10 | O3 | H9 | 119.7° | 120.0° |
| C10 | C2 | C1 | C6 | 179.8° | 179.9° |
| C10 | C2 | C1 | H1 | 0.2° | 0.3° |
| C2 | C10 | H8 | H9 | 120.9° | 120.0° |
| C2 | C10 | O3 | H22 | 180.0° | 179.9° |
| O3 | C10 | C2 | C1 | 10.2° | 0.0° |
| O3 | C10 | H8 | H9 | 120.9° | 120.0° |
| C4 | C5 | N1 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.2° |
| C4 | C5 | N1 | C7 | 165.6° | 166.5° |
| C4 | C5 | C6 | C9 | 179.7° | 179.3° |
| C4 | C5 | N1 | H19 | 73.1° | 13.5° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C9 | 179.7° | 179.3° |
| C1 | C2 | C10 | H8 | 109.5° | 120.0° |
| C1 | C2 | C10 | H9 | 129.9° | 120.0° |
| N1 | C5 | C6 | C1 | 179.9° | 179.6° |
| C5 | N1 | C7 | H19 | 121.3° | 180.0° |
| N1 | C5 | C6 | C9 | 0.3° | 0.9° |
| C5 | N1 | C7 | C8 | 7.6° | 44.6° |
| C5 | N1 | C7 | C11 | 143.6° | 164.3° |
| N1 | C5 | C4 | H2 | 0.1° | 0.2° |
| C5 | N1 | C7 | H3 | 106.4° | 75.0° |
| C5 | C6 | C1 | C9 | 179.8° | 179.5° |
| C6 | C5 | N1 | C7 | 14.4° | 13.7° |
| C5 | C6 | C9 | C8 | 19.6° | 21.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C9 | H6 | 140.2° | 99.4° |
| C5 | C6 | C9 | H7 | 101.0° | 141.3° |
| C6 | C5 | N1 | H19 | 106.9° | 166.3° |
| C1 | C6 | C9 | C8 | 160.2° | 159.5° |
| C1 | C6 | C9 | H6 | 39.6° | 80.1° |
| C1 | C6 | C9 | H7 | 79.2° | 39.2° |
| N1 | C7 | C8 | C11 | 137.0° | 119.7° |
| N1 | C7 | C8 | H3 | 114.2° | 119.5° |
| N1 | C7 | C11 | H3 | 110.5° | 120.7° |
| N1 | C7 | C8 | C9 | 13.5° | 63.0° |
| N1 | C7 | C11 | N3 | 120.6° | 56.5° |
| N1 | C7 | C8 | H4 | 134.8° | 56.7° |
| N1 | C7 | C8 | H5 | 107.9° | 177.0° |
| N1 | C7 | C11 | H10 | 119.8° | 176.5° |
| N1 | C7 | C11 | H11 | 1.1° | 63.5° |
| C6 | C9 | C8 | C7 | 25.8° | 51.4° |
| C6 | C9 | C8 | H6 | 120.6° | 120.3° |
| C6 | C9 | C8 | H7 | 120.6° | 120.3° |
| C9 | C6 | C1 | H1 | 0.3° | 0.4° |
| C6 | C9 | C8 | H4 | 147.2° | 68.5° |
| C6 | C9 | C8 | H5 | 95.5° | 171.3° |
| C6 | C9 | H6 | H7 | 118.1° | 119.4° |
| C8 | C7 | C11 | H3 | 109.1° | 120.8° |
| C7 | C8 | C9 | H4 | 121.4° | 119.8° |
| C7 | C8 | C9 | H5 | 121.4° | 119.9° |
| C8 | C7 | C11 | N3 | 98.9° | 175.0° |
| C7 | C8 | H4 | H5 | 115.7° | 120.3° |
| C7 | C8 | C9 | H6 | 146.4° | 69.0° |
| C7 | C8 | C9 | H7 | 94.8° | 171.7° |
| C8 | C7 | C11 | H10 | 20.6° | 65.0° |
| C8 | C7 | C11 | H11 | 141.5° | 55.0° |
| C8 | C7 | N1 | H19 | 113.7° | 135.4° |
| C11 | C7 | C8 | C9 | 123.5° | 177.2° |
| C7 | C11 | N3 | H10 | 119.6° | 120.0° |
| C7 | C11 | N3 | H11 | 119.5° | 120.0° |
| C7 | C11 | N3 | C14 | 132.0° | 180.0° |
| C11 | C7 | C8 | H4 | 2.2° | 63.0° |
| C11 | C7 | C8 | H5 | 115.1° | 57.2° |
| C7 | C11 | H10 | H11 | 121.3° | 120.0° |
| C11 | C7 | N1 | H19 | 22.3° | 15.7° |
| C7 | C11 | N3 | H20 | 107.4° | 56.0° |
| C9 | C8 | C7 | H3 | 127.7° | 56.5° |
| C9 | C8 | H4 | H5 | 115.7° | 120.4° |
| C8 | C9 | H6 | H7 | 118.1° | 119.5° |
| C11 | N3 | C14 | H20 | 120.6° | 124.0° |
| C11 | N3 | C14 | C13 | 160.4° | 85.0° |
| C11 | N3 | C14 | C12 | 79.6° | 155.0° |
| N3 | C11 | C7 | H3 | 10.2° | 64.2° |
| N3 | C11 | H10 | H11 | 121.3° | 120.0° |
| C11 | N3 | C14 | H18 | 40.9° | 35.0° |
| N3 | C14 | C13 | C12 | 120.0° | 120.0° |
| N3 | C14 | C13 | H18 | 120.0° | 120.0° |
| N3 | C14 | C12 | H18 | 120.8° | 120.0° |
| C14 | N3 | C11 | H10 | 12.5° | 60.0° |
| C14 | N3 | C11 | H11 | 108.4° | 60.0° |
| N3 | C14 | C12 | H12 | 180.0° | 180.0° |
| N3 | C14 | C12 | H13 | 60.0° | 60.0° |
| N3 | C14 | C12 | H14 | 60.0° | 60.0° |
| N3 | C14 | C13 | H15 | 180.0° | 60.0° |
| N3 | C14 | C13 | H16 | 60.0° | 180.0° |
| N3 | C14 | C13 | H17 | 60.0° | 60.0° |
| C13 | C14 | C12 | H18 | 119.7° | 120.0° |
| C13 | C14 | C12 | H12 | 60.5° | 60.0° |
| C13 | C14 | C12 | H13 | 59.5° | 180.0° |
| C13 | C14 | C12 | H14 | 179.6° | 60.0° |
| C14 | C13 | H15 | H16 | 120.0° | 120.0° |
| C14 | C13 | H15 | H17 | 120.0° | 120.0° |
| C14 | C13 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | N3 | H20 | 39.8° | 151.0° |
| C14 | C12 | H12 | H13 | 120.0° | 120.0° |
| C14 | C12 | H12 | H14 | 120.0° | 119.9° |
| C14 | C12 | H13 | H14 | 120.0° | 119.9° |
| C12 | C14 | C13 | H15 | 60.0° | 180.0° |
| C12 | C14 | C13 | H16 | 180.0° | 60.0° |
| C12 | C14 | C13 | H17 | 60.0° | 60.0° |
| C12 | C14 | N3 | H20 | 159.8° | 31.0° |
| H3 | C7 | C8 | H4 | 111.0° | 176.3° |
| H3 | C7 | C8 | H5 | 6.3° | 63.5° |
| H3 | C7 | C11 | H10 | 129.7° | 55.8° |
| H3 | C7 | C11 | H11 | 109.4° | 175.8° |
| H3 | C7 | N1 | H19 | 132.2° | 105.0° |
| H4 | C8 | C9 | H6 | 92.2° | 171.2° |
| H4 | C8 | C9 | H7 | 26.6° | 51.8° |
| H5 | C8 | C9 | H6 | 25.1° | 50.9° |
| H5 | C8 | C9 | H7 | 143.9° | 68.4° |
| H8 | C10 | O3 | H22 | 60.3° | 60.0° |
| H9 | C10 | O3 | H22 | 60.3° | 60.0° |
| H10 | C11 | N3 | H20 | 133.0° | 176.1° |
| H11 | C11 | N3 | H20 | 12.1° | 64.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.1° |
| H12 | C12 | C14 | H18 | 59.2° | 60.0° |
| H13 | C12 | C14 | H18 | 179.2° | 60.0° |
| H14 | C12 | C14 | H18 | 60.7° | 180.0° |
| H15 | C13 | H16 | H17 | 120.0° | 120.1° |
| H15 | C13 | C14 | H18 | 60.0° | 60.0° |
| H16 | C13 | C14 | H18 | 60.0° | 60.0° |
| H17 | C13 | C14 | H18 | 180.0° | 180.0° |
| H18 | C14 | N3 | H20 | 79.6° | 89.0° |
