QMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.40Å | 1.41Å | |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | O | sing | 1.36Å | 1.36Å | |
| C9 | C | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.34Å | Aromatic |
| C | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C | N | sing | 1.39Å | 1.34Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C3 | C4 | H1 | 119.8° | 119.9° |
| C4 | C3 | H16 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.3° |
| C5 | C4 | H1 | 119.8° | 119.9° |
| C4 | C5 | H2 | 119.9° | 119.8° |
| C10 | C11 | C12 | 110.8° | 109.3° |
| C11 | C10 | N3 | 110.3° | 109.5° |
| C11 | C10 | H4 | 109.3° | 109.5° |
| C11 | C10 | H5 | 109.3° | 109.5° |
| C10 | C11 | H14 | 109.1° | 109.4° |
| C10 | C11 | H15 | 109.1° | 109.5° |
| C11 | C12 | O1 | 110.7° | 109.6° |
| C11 | C12 | C13 | 110.5° | 109.1° |
| C11 | C12 | H6 | 108.2° | 109.5° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.1° | 109.5° |
| C3 | C2 | C1 | 120.4° | 120.2° |
| C3 | C2 | C7 | 118.0° | 119.7° |
| C2 | C3 | H16 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C6 | C5 | H2 | 120.0° | 119.9° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| O1 | C12 | C13 | 109.8° | 109.5° |
| O1 | C12 | H6 | 109.3° | 109.5° |
| C12 | O1 | H18 | 109.5° | 114.0° |
| C10 | N3 | C9 | 117.7° | 111.0° |
| C10 | N3 | C14 | 111.2° | 111.2° |
| N3 | C10 | H4 | 109.3° | 109.5° |
| N3 | C10 | H5 | 109.3° | 109.4° |
| C12 | C13 | C14 | 110.8° | 109.3° |
| C13 | C12 | H6 | 108.2° | 109.5° |
| C12 | C13 | H7 | 109.1° | 109.5° |
| C12 | C13 | H8 | 109.1° | 109.5° |
| C1 | C2 | C7 | 121.6° | 120.2° |
| C2 | C1 | C8 | 122.5° | 120.0° |
| C2 | C1 | N2 | 115.7° | 120.1° |
| C2 | C7 | C6 | 120.7° | 119.8° |
| C2 | C7 | O | 120.0° | 120.1° |
| C1 | C8 | C9 | 117.6° | 117.8° |
| C8 | C1 | N2 | 121.8° | 119.9° |
| C1 | C8 | H17 | 121.2° | 121.1° |
| C8 | C9 | N3 | 123.5° | 121.0° |
| C8 | C9 | C | 118.3° | 117.9° |
| C9 | C8 | H17 | 121.2° | 121.1° |
| C6 | C7 | O | 119.3° | 120.1° |
| C7 | C6 | H3 | 120.0° | 120.0° |
| C9 | N3 | C14 | 116.6° | 111.0° |
| N3 | C9 | C | 118.3° | 121.1° |
| N3 | C14 | C13 | 110.1° | 109.5° |
| N3 | C14 | H9 | 109.3° | 109.5° |
| N3 | C14 | H10 | 109.3° | 109.4° |
| C14 | C13 | H7 | 109.1° | 109.5° |
| C14 | C13 | H8 | 109.1° | 109.5° |
| C13 | C14 | H9 | 109.3° | 109.5° |
| C13 | C14 | H10 | 109.3° | 109.5° |
| C1 | N2 | N1 | 120.6° | 122.3° |
| C7 | O | H13 | 109.5° | 114.0° |
| C9 | C | N1 | 120.8° | 119.8° |
| C9 | C | N | 123.0° | 120.1° |
| N2 | N1 | C | 120.9° | 122.3° |
| N1 | C | N | 116.1° | 120.1° |
| C | N | H11 | 109.5° | 120.0° |
| C | N | H12 | 109.4° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.4° |
| H11 | N | H12 | 109.5° | 120.0° |
| H14 | C11 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | C1 | 177.2° | 180.0° |
| C4 | C3 | C2 | C7 | 0.6° | 0.2° |
| C3 | C4 | C5 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | C4 | C3 | H16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H14 | 120.2° | 119.9° |
| C10 | C11 | C12 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | O1 | 175.4° | 177.6° |
| C11 | C10 | N3 | H4 | 120.1° | 120.0° |
| C11 | C10 | N3 | H5 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 53.5° | 57.7° |
| C11 | C10 | N3 | C9 | 161.4° | 174.1° |
| C11 | C10 | N3 | C14 | 60.4° | 61.8° |
| C11 | C10 | H4 | H5 | 119.6° | 120.0° |
| C10 | C11 | C12 | H6 | 64.9° | 62.2° |
| C10 | C11 | H14 | H15 | 119.4° | 120.1° |
| C11 | C12 | O1 | C13 | 122.3° | 119.7° |
| C11 | C12 | O1 | H6 | 119.1° | 120.2° |
| C12 | C11 | C10 | N3 | 56.5° | 59.2° |
| C11 | C12 | C13 | H6 | 118.3° | 119.9° |
| C11 | C12 | C13 | C14 | 53.8° | 57.6° |
| C12 | C11 | C10 | H4 | 176.6° | 60.8° |
| C12 | C11 | C10 | H5 | 63.6° | 179.2° |
| C11 | C12 | C13 | H7 | 174.1° | 177.6° |
| C11 | C12 | C13 | H8 | 66.4° | 62.3° |
| C12 | C11 | H14 | H15 | 119.4° | 120.2° |
| C11 | C12 | O1 | H18 | 180.0° | 60.2° |
| C3 | C2 | C1 | C7 | 177.7° | 179.7° |
| C3 | C2 | C1 | C8 | 10.7° | 0.0° |
| C3 | C2 | C7 | C6 | 1.0° | 0.2° |
| C3 | C2 | C1 | N2 | 167.7° | 179.8° |
| C3 | C2 | C7 | O | 178.2° | 179.8° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C5 | C6 | C7 | O | 178.6° | 180.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| O1 | C12 | C13 | H6 | 119.3° | 120.1° |
| O1 | C12 | C13 | C14 | 176.2° | 177.7° |
| O1 | C12 | C13 | H7 | 63.5° | 62.4° |
| O1 | C12 | C13 | H8 | 56.0° | 57.7° |
| O1 | C12 | C11 | H14 | 64.4° | 62.5° |
| O1 | C12 | C11 | H15 | 55.2° | 57.7° |
| C10 | N3 | C9 | C8 | 18.7° | 64.1° |
| C10 | N3 | C9 | C14 | 136.0° | 124.2° |
| C10 | N3 | C14 | C13 | 60.6° | 61.8° |
| C10 | N3 | C9 | C | 162.1° | 115.8° |
| N3 | C10 | H4 | H5 | 119.6° | 120.0° |
| C10 | N3 | C14 | H9 | 179.3° | 178.2° |
| C10 | N3 | C14 | H10 | 59.5° | 58.3° |
| N3 | C10 | C11 | H14 | 176.7° | 179.1° |
| N3 | C10 | C11 | H15 | 63.7° | 60.8° |
| C12 | C13 | C14 | N3 | 57.1° | 59.2° |
| C12 | C13 | C14 | H7 | 120.2° | 120.0° |
| C12 | C13 | C14 | H8 | 120.2° | 119.9° |
| C12 | C13 | H7 | H8 | 119.4° | 120.0° |
| C12 | C13 | C14 | H9 | 177.2° | 179.2° |
| C12 | C13 | C14 | H10 | 63.1° | 60.8° |
| C13 | C12 | C11 | H14 | 173.7° | 177.5° |
| C13 | C12 | C11 | H15 | 66.7° | 62.3° |
| C13 | C12 | O1 | H18 | 57.7° | 180.0° |
| C2 | C1 | C8 | N2 | 178.3° | 179.8° |
| C2 | C1 | C8 | C9 | 177.1° | 179.7° |
| C1 | C2 | C7 | C6 | 176.7° | 180.0° |
| C1 | C2 | C7 | O | 4.1° | 0.0° |
| C2 | C1 | N2 | N1 | 177.0° | 180.0° |
| C1 | C2 | C3 | H16 | 2.8° | 0.0° |
| C2 | C1 | C8 | H17 | 2.8° | 0.3° |
| C7 | C2 | C1 | C8 | 171.6° | 179.8° |
| C2 | C7 | C6 | O | 179.2° | 180.0° |
| C7 | C2 | C1 | N2 | 10.0° | 0.0° |
| C2 | C7 | C6 | H3 | 179.4° | 179.8° |
| C2 | C7 | O | H13 | 180.0° | 90.0° |
| C7 | C2 | C3 | H16 | 179.4° | 179.8° |
| C1 | C8 | C9 | H17 | 180.0° | 180.0° |
| C1 | C8 | C9 | N3 | 178.8° | 180.0° |
| C1 | C8 | C9 | C | 0.4° | 0.0° |
| C8 | C1 | N2 | N1 | 1.3° | 0.2° |
| C8 | C9 | N3 | C | 179.2° | 180.0° |
| C8 | C9 | N3 | C14 | 117.4° | 60.1° |
| C9 | C8 | C1 | N2 | 1.1° | 0.0° |
| C8 | C9 | C | N1 | 1.8° | 0.2° |
| C8 | C9 | C | N | 176.6° | 180.0° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | O | H13 | 0.8° | 90.0° |
| C9 | N3 | C14 | C13 | 160.7° | 174.1° |
| N3 | C9 | C | N1 | 177.5° | 179.8° |
| N3 | C9 | C | N | 4.2° | 0.0° |
| C9 | N3 | C10 | H4 | 41.3° | 65.8° |
| C9 | N3 | C10 | H5 | 78.5° | 54.2° |
| C9 | N3 | C14 | H9 | 40.6° | 54.1° |
| C9 | N3 | C14 | H10 | 79.2° | 65.8° |
| N3 | C9 | C8 | H17 | 1.2° | 0.1° |
| N3 | C14 | C13 | H9 | 120.1° | 120.0° |
| N3 | C14 | C13 | H10 | 120.1° | 120.0° |
| C14 | N3 | C9 | C | 61.8° | 120.0° |
| C14 | N3 | C10 | H4 | 179.5° | 58.3° |
| C14 | N3 | C10 | H5 | 59.7° | 178.2° |
| N3 | C14 | C13 | H7 | 177.3° | 179.1° |
| N3 | C14 | C13 | H8 | 63.2° | 60.8° |
| N3 | C14 | H9 | H10 | 119.7° | 119.9° |
| C14 | C13 | C12 | H6 | 64.5° | 62.2° |
| C14 | C13 | H7 | H8 | 119.4° | 120.1° |
| C13 | C14 | H9 | H10 | 119.7° | 120.0° |
| C1 | N2 | N1 | C | 0.1° | 0.4° |
| N2 | C1 | C8 | H17 | 178.9° | 179.9° |
| O | C7 | C6 | H3 | 1.4° | 0.2° |
| C9 | C | N1 | N2 | 1.6° | 0.5° |
| C9 | C | N1 | N | 178.4° | 179.8° |
| C9 | C | N | H11 | 178.4° | 0.0° |
| C9 | C | N | H12 | 61.6° | 180.0° |
| C | C9 | C8 | H17 | 179.6° | 179.9° |
| N2 | N1 | C | N | 176.8° | 179.7° |
| N1 | C | N | H11 | 0.0° | 179.8° |
| N1 | C | N | H12 | 120.0° | 0.2° |
| C | N | H11 | H12 | 120.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.1° |
| H1 | C4 | C3 | H16 | 0.2° | 0.0° |
| H2 | C5 | C6 | H3 | 0.2° | 0.3° |
| H4 | C10 | C11 | H14 | 63.2° | 59.1° |
| H4 | C10 | C11 | H15 | 56.4° | 179.2° |
| H5 | C10 | C11 | H14 | 56.6° | 60.9° |
| H5 | C10 | C11 | H15 | 176.2° | 59.2° |
| H6 | C12 | C13 | H7 | 55.8° | 57.8° |
| H6 | C12 | C13 | H8 | 175.3° | 177.8° |
| H6 | C12 | C11 | H14 | 55.3° | 57.7° |
| H6 | C12 | C11 | H15 | 175.0° | 177.9° |
| H6 | C12 | O1 | H18 | 60.9° | 60.0° |
| H7 | C13 | C14 | H9 | 62.6° | 60.9° |
| H7 | C13 | C14 | H10 | 57.2° | 59.1° |
| H8 | C13 | C14 | H9 | 56.9° | 59.2° |
| H8 | C13 | C14 | H10 | 176.7° | 179.2° |
