ODQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N | sing | 1.33Å | 1.36Å | |
| C7 | C8 | sing | 1.50Å | 1.54Å | |
| N | C6 | sing | 1.38Å | 1.42Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | N1 | sing | 1.46Å | 1.58Å | |
| C13 | N1 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | C | sing | 1.33Å | 1.36Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N | 119.4° | 119.0° |
| O1 | C7 | C8 | 121.3° | 119.0° |
| C9 | C8 | C7 | 103.8° | 109.6° |
| C9 | C8 | C10 | 101.7° | 109.6° |
| C9 | C8 | N1 | 112.6° | 109.7° |
| C8 | C9 | H1 | 109.5° | 109.5° |
| C8 | C9 | H2 | 109.4° | 109.4° |
| C8 | C9 | H3 | 109.5° | 109.5° |
| N | C7 | C8 | 119.3° | 121.9° |
| C7 | N | C6 | 128.9° | 125.6° |
| C7 | N | H14 | 115.5° | 117.2° |
| C7 | C8 | C10 | 113.8° | 109.6° |
| C7 | C8 | N1 | 108.9° | 108.9° |
| N | C6 | C5 | 117.1° | 117.3° |
| N | C6 | C1 | 123.4° | 123.3° |
| C6 | N | H14 | 115.6° | 117.2° |
| C10 | C8 | N1 | 115.3° | 109.6° |
| C8 | C10 | C11 | 116.9° | 109.5° |
| C8 | C10 | H4 | 107.6° | 109.5° |
| C8 | C10 | H5 | 107.6° | 109.5° |
| C8 | N1 | C13 | 117.2° | 119.3° |
| C8 | N1 | C | 123.5° | 121.5° |
| C13 | N1 | C | 117.9° | 119.2° |
| N1 | C13 | H11 | 109.5° | 109.5° |
| N1 | C13 | H12 | 109.5° | 109.5° |
| N1 | C13 | H13 | 109.5° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H4 | 107.6° | 109.4° |
| C11 | C10 | H5 | 107.6° | 109.4° |
| C10 | C11 | H6 | 108.7° | 109.4° |
| C10 | C11 | H7 | 108.7° | 109.5° |
| N1 | C | C1 | 119.3° | 124.5° |
| N1 | C | O | 120.7° | 117.8° |
| C5 | C6 | C1 | 119.5° | 119.4° |
| C6 | C5 | C4 | 120.1° | 120.7° |
| C6 | C5 | H15 | 119.9° | 119.6° |
| C6 | C1 | C | 125.0° | 123.2° |
| C6 | C1 | C2 | 119.1° | 119.2° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H15 | 119.9° | 119.7° |
| C5 | C4 | H16 | 119.8° | 119.9° |
| C12 | C11 | H6 | 108.6° | 109.5° |
| C12 | C11 | H7 | 108.7° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.4° |
| C1 | C | O | 120.0° | 117.7° |
| C | C1 | C2 | 115.7° | 117.6° |
| C1 | C2 | C3 | 120.4° | 120.4° |
| C1 | C2 | H18 | 119.8° | 119.8° |
| C4 | C3 | C2 | 120.4° | 120.1° |
| C3 | C4 | H16 | 119.8° | 119.9° |
| C4 | C3 | H17 | 119.8° | 119.9° |
| C2 | C3 | H17 | 119.8° | 120.0° |
| C3 | C2 | H18 | 119.8° | 119.8° |
| H1 | C9 | H2 | 109.5° | 109.4° |
| H1 | C9 | H3 | 109.5° | 109.4° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | C9 | 38.2° | 3.5° |
| O1 | C7 | N | C8 | 179.1° | 179.7° |
| O1 | C7 | N | C6 | 134.1° | 177.4° |
| O1 | C7 | C8 | C10 | 71.4° | 123.8° |
| O1 | C7 | C8 | N1 | 158.4° | 116.4° |
| O1 | C7 | N | H14 | 45.9° | 2.5° |
| C9 | C8 | C7 | N | 140.9° | 176.2° |
| C9 | C8 | C7 | C10 | 109.6° | 120.2° |
| C9 | C8 | C7 | N1 | 120.2° | 120.0° |
| C9 | C8 | C10 | N1 | 122.1° | 120.4° |
| C9 | C8 | N1 | C13 | 26.9° | 2.9° |
| C9 | C8 | C10 | C11 | 166.8° | 60.2° |
| C9 | C8 | N1 | C | 167.3° | 177.1° |
| C8 | C9 | H1 | H2 | 120.0° | 120.0° |
| C8 | C9 | H1 | H3 | 120.0° | 120.0° |
| C8 | C9 | H2 | H3 | 120.0° | 120.0° |
| C9 | C8 | C10 | H4 | 72.1° | 179.8° |
| C9 | C8 | C10 | H5 | 45.7° | 59.8° |
| C7 | N | C6 | H14 | 180.0° | 179.9° |
| N | C7 | C8 | C10 | 109.4° | 56.0° |
| N | C7 | C8 | N1 | 20.7° | 63.8° |
| C7 | N | C6 | C5 | 123.7° | 139.1° |
| C7 | N | C6 | C1 | 54.1° | 41.0° |
| C8 | C7 | N | C6 | 46.8° | 2.3° |
| C7 | C8 | C10 | N1 | 126.9° | 119.4° |
| C7 | C8 | N1 | C13 | 87.7° | 117.0° |
| C7 | C8 | C10 | C11 | 55.9° | 60.0° |
| C7 | C8 | N1 | C | 78.1° | 63.0° |
| C7 | C8 | C9 | H1 | 180.0° | 60.0° |
| C7 | C8 | C9 | H2 | 60.0° | 180.0° |
| C7 | C8 | C9 | H3 | 60.0° | 60.0° |
| C7 | C8 | C10 | H4 | 177.0° | 60.0° |
| C7 | C8 | C10 | H5 | 65.2° | 180.0° |
| C8 | C7 | N | H14 | 133.2° | 177.7° |
| N | C6 | C5 | C1 | 177.9° | 179.9° |
| N | C6 | C5 | C4 | 177.7° | 179.6° |
| N | C6 | C1 | C | 2.3° | 0.8° |
| N | C6 | C1 | C2 | 178.1° | 179.5° |
| N | C6 | C5 | H15 | 2.3° | 0.3° |
| C10 | C8 | N1 | C13 | 143.0° | 123.2° |
| C8 | C10 | C11 | H4 | 121.1° | 120.0° |
| C8 | C10 | C11 | H5 | 121.1° | 120.0° |
| C10 | C8 | N1 | C | 51.3° | 56.8° |
| C8 | C10 | C11 | C12 | 160.4° | 180.0° |
| C10 | C8 | C9 | H1 | 61.6° | 60.2° |
| C10 | C8 | C9 | H2 | 178.4° | 59.7° |
| C10 | C8 | C9 | H3 | 58.4° | 179.8° |
| C8 | C10 | H4 | H5 | 116.6° | 120.0° |
| C8 | C10 | C11 | H6 | 79.1° | 60.0° |
| C8 | C10 | C11 | H7 | 40.0° | 60.0° |
| C8 | N1 | C13 | C | 166.6° | 180.0° |
| N1 | C8 | C10 | C11 | 71.0° | 179.4° |
| C8 | N1 | C | C1 | 54.3° | 0.6° |
| C8 | N1 | C | O | 126.3° | 179.3° |
| N1 | C8 | C9 | H1 | 62.3° | 179.4° |
| N1 | C8 | C9 | H2 | 57.6° | 60.6° |
| N1 | C8 | C9 | H3 | 177.7° | 59.4° |
| N1 | C8 | C10 | H4 | 50.1° | 59.4° |
| N1 | C8 | C10 | H5 | 167.9° | 60.7° |
| C8 | N1 | C13 | H11 | 180.0° | 89.9° |
| C8 | N1 | C13 | H12 | 60.0° | 150.0° |
| C8 | N1 | C13 | H13 | 60.0° | 30.0° |
| C13 | N1 | C | C1 | 111.4° | 179.3° |
| C13 | N1 | C | O | 68.0° | 0.7° |
| N1 | C13 | H11 | H12 | 120.0° | 120.1° |
| N1 | C13 | H11 | H13 | 120.0° | 119.9° |
| N1 | C13 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | C12 | H6 | 120.5° | 120.0° |
| C10 | C11 | C12 | H7 | 120.5° | 120.0° |
| C11 | C10 | H4 | H5 | 116.6° | 120.0° |
| C10 | C11 | H6 | H7 | 118.5° | 120.0° |
| C10 | C11 | C12 | H8 | 180.0° | 60.0° |
| C10 | C11 | C12 | H9 | 60.0° | 60.0° |
| C10 | C11 | C12 | H10 | 60.0° | 180.0° |
| N1 | C | C1 | C6 | 1.1° | 39.8° |
| N1 | C | C1 | O | 179.4° | 180.0° |
| N1 | C | C1 | C2 | 174.8° | 139.9° |
| C | N1 | C13 | H11 | 13.4° | 90.0° |
| C | N1 | C13 | H12 | 106.6° | 30.0° |
| C | N1 | C13 | H13 | 133.4° | 150.1° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C5 | C6 | C1 | C | 175.5° | 179.3° |
| C5 | C6 | C1 | C2 | 0.3° | 0.4° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | N | H14 | 56.3° | 40.8° |
| C6 | C5 | C4 | H16 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C6 | C1 | C | C2 | 175.9° | 179.6° |
| C6 | C1 | C | O | 178.3° | 140.2° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C1 | C6 | N | H14 | 125.9° | 139.1° |
| C1 | C6 | C5 | H15 | 179.8° | 179.8° |
| C6 | C1 | C2 | H18 | 179.3° | 179.9° |
| C5 | C4 | C3 | H16 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 39.4° | 60.0° |
| C12 | C11 | C10 | H5 | 78.5° | 60.0° |
| C12 | C11 | H6 | H7 | 118.6° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 119.9° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | C3 | 175.5° | 179.4° |
| C | C1 | C2 | H18 | 4.5° | 0.3° |
| O | C | C1 | C2 | 5.7° | 40.2° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H18 | 180.0° | 179.7° |
| C1 | C2 | C3 | H17 | 179.5° | 180.0° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 179.6° | 180.0° |
| C4 | C3 | C2 | H18 | 179.5° | 179.7° |
| C2 | C3 | C4 | H16 | 179.9° | 179.8° |
| H1 | C9 | H2 | H3 | 120.0° | 119.9° |
| H4 | C10 | C11 | H6 | 159.8° | 180.0° |
| H4 | C10 | C11 | H7 | 81.1° | 60.0° |
| H5 | C10 | C11 | H6 | 42.0° | 60.0° |
| H5 | C10 | C11 | H7 | 161.1° | 180.0° |
| H6 | C11 | C12 | H8 | 59.5° | 180.0° |
| H6 | C11 | C12 | H9 | 179.5° | 60.0° |
| H6 | C11 | C12 | H10 | 60.5° | 60.0° |
| H7 | C11 | C12 | H8 | 59.5° | 60.0° |
| H7 | C11 | C12 | H9 | 60.5° | 180.0° |
| H7 | C11 | C12 | H10 | 179.6° | 60.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H11 | C13 | H12 | H13 | 120.0° | 119.9° |
| H15 | C5 | C4 | H16 | 0.4° | 0.1° |
| H16 | C4 | C3 | H17 | 0.1° | 0.1° |
| H17 | C3 | C2 | H18 | 0.5° | 0.3° |
