QGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | N03 | doub | 1.30Å | 1.34Å | Aromatic |
| C02 | C16 | sing | 1.46Å | 1.42Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.35Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.40Å | 1.34Å | |
| N04 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.51Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.31Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C17 | sing | 1.47Å | 1.51Å | |
| C19 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O18 | doub | 1.22Å | 1.21Å | |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 126.2° | 126.2° |
| C01 | C02 | C16 | 125.7° | 126.2° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| N03 | C02 | C16 | 108.1° | 107.7° |
| C02 | N03 | N04 | 109.6° | 110.2° |
| C02 | C16 | C15 | 134.1° | 134.1° |
| C02 | C16 | C11 | 105.7° | 106.4° |
| N03 | N04 | C05 | 125.5° | 125.4° |
| N03 | N04 | C11 | 107.9° | 109.3° |
| C07 | C06 | C05 | 120.7° | 119.1° |
| C06 | C07 | C08 | 117.7° | 118.5° |
| C07 | C06 | H9 | 119.6° | 120.4° |
| C06 | C07 | H10 | 121.2° | 120.8° |
| C06 | C05 | N04 | 120.0° | 119.7° |
| C06 | C05 | N10 | 120.1° | 120.6° |
| C05 | C06 | H9 | 119.6° | 120.5° |
| C05 | N04 | C11 | 126.7° | 125.4° |
| N04 | C05 | N10 | 119.9° | 119.7° |
| N04 | C11 | C16 | 108.8° | 106.5° |
| N04 | C11 | N12 | 131.9° | 133.3° |
| C15 | C16 | C11 | 120.2° | 119.5° |
| C16 | C15 | C14 | 118.6° | 118.0° |
| C16 | C15 | H2 | 120.7° | 121.0° |
| C16 | C11 | N12 | 119.3° | 120.2° |
| C07 | C08 | C09 | 120.1° | 119.3° |
| C08 | C07 | H10 | 121.1° | 120.8° |
| C07 | C08 | H11 | 120.0° | 120.4° |
| C05 | N10 | C09 | 120.7° | 121.7° |
| C15 | C14 | C17 | 121.3° | 120.4° |
| C15 | C14 | C13 | 119.8° | 119.2° |
| C14 | C15 | H2 | 120.7° | 121.0° |
| C11 | N12 | C13 | 122.2° | 121.9° |
| C08 | C09 | N10 | 120.7° | 120.9° |
| C09 | C08 | H11 | 120.0° | 120.3° |
| C08 | C09 | H12 | 119.6° | 119.5° |
| N10 | C09 | H12 | 119.6° | 119.6° |
| C20 | C21 | C22 | 119.9° | 120.3° |
| C21 | C20 | C19 | 119.8° | 119.9° |
| C21 | C20 | H3 | 120.1° | 120.1° |
| C20 | C21 | H4 | 120.0° | 119.8° |
| C21 | C22 | C23 | 120.2° | 120.5° |
| C22 | C21 | H4 | 120.1° | 119.9° |
| C21 | C22 | H5 | 119.9° | 119.8° |
| C17 | C14 | C13 | 118.9° | 120.4° |
| C14 | C17 | C19 | 122.1° | 120.0° |
| C14 | C17 | O18 | 118.3° | 120.0° |
| C14 | C13 | N12 | 119.9° | 121.3° |
| C14 | C13 | H1 | 120.1° | 119.3° |
| C20 | C19 | C17 | 120.0° | 120.3° |
| C20 | C19 | C24 | 120.3° | 119.6° |
| C19 | C20 | H3 | 120.1° | 120.0° |
| N12 | C13 | H1 | 120.1° | 119.4° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | H5 | 119.9° | 119.7° |
| C22 | C23 | H13 | 120.1° | 120.0° |
| C17 | C19 | C24 | 119.6° | 120.2° |
| C19 | C17 | O18 | 119.6° | 120.0° |
| C19 | C24 | C23 | 119.8° | 119.7° |
| C19 | C24 | O25 | 120.7° | 120.2° |
| C23 | C24 | O25 | 119.5° | 120.1° |
| C24 | C23 | H13 | 120.0° | 120.0° |
| C24 | O25 | H14 | 109.5° | 114.0° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C16 | 179.9° | 179.9° |
| C01 | C02 | N03 | N04 | 179.9° | 180.0° |
| C01 | C02 | C16 | C15 | 0.1° | 0.1° |
| C01 | C02 | C16 | C11 | 180.0° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | N03 | N04 | C05 | 179.8° | 180.0° |
| C02 | N03 | N04 | C11 | 0.3° | 0.1° |
| N03 | C02 | C16 | C15 | 179.8° | 180.0° |
| N03 | C02 | C16 | C11 | 0.0° | 0.1° |
| N03 | C02 | C01 | H6 | 0.0° | 90.1° |
| N03 | C02 | C01 | H7 | 120.0° | 150.0° |
| N03 | C02 | C01 | H8 | 120.0° | 30.0° |
| C16 | C02 | N03 | N04 | 0.2° | 0.1° |
| C02 | C16 | C11 | N04 | 0.1° | 0.0° |
| C02 | C16 | C15 | C11 | 179.8° | 179.9° |
| C02 | C16 | C15 | C14 | 179.8° | 180.0° |
| C02 | C16 | C11 | N12 | 180.0° | 180.0° |
| C02 | C16 | C15 | H2 | 0.2° | 0.0° |
| C16 | C02 | C01 | H6 | 180.0° | 90.0° |
| C16 | C02 | C01 | H7 | 60.1° | 30.0° |
| C16 | C02 | C01 | H8 | 59.9° | 150.0° |
| N03 | N04 | C05 | C06 | 45.7° | 24.8° |
| N03 | N04 | C05 | C11 | 179.4° | 179.9° |
| N03 | N04 | C11 | C16 | 0.3° | 0.0° |
| N03 | N04 | C05 | N10 | 134.0° | 154.9° |
| N03 | N04 | C11 | N12 | 179.9° | 179.9° |
| C07 | C06 | C05 | H9 | 180.0° | 179.9° |
| C07 | C06 | C05 | N04 | 179.8° | 179.9° |
| C06 | C07 | C08 | H10 | 180.0° | 179.9° |
| C07 | C06 | C05 | N10 | 0.1° | 0.2° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C08 | H11 | 179.8° | 179.9° |
| C06 | C05 | N04 | N10 | 179.7° | 179.7° |
| C06 | C05 | N04 | C11 | 134.9° | 155.3° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C05 | N10 | C09 | 0.3° | 0.6° |
| C05 | C06 | C07 | H10 | 179.8° | 180.0° |
| C05 | N04 | C11 | C16 | 179.8° | 179.9° |
| C05 | N04 | C11 | N12 | 0.4° | 0.0° |
| N04 | C05 | N10 | C09 | 180.0° | 179.7° |
| N04 | C05 | C06 | H9 | 0.2° | 0.0° |
| N04 | C11 | C16 | C15 | 180.0° | 180.0° |
| N04 | C11 | C16 | N12 | 179.9° | 180.0° |
| C11 | N04 | C05 | N10 | 45.4° | 24.9° |
| N04 | C11 | N12 | C13 | 179.8° | 180.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C15 | C16 | C11 | N12 | 0.1° | 0.1° |
| C16 | C15 | C14 | C17 | 179.5° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C11 | N12 | C13 | 0.1° | 0.1° |
| C11 | C16 | C15 | H2 | 179.6° | 179.9° |
| C07 | C08 | C09 | H11 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 0.0° | 0.3° |
| C08 | C07 | C06 | H9 | 179.8° | 180.0° |
| C07 | C08 | C09 | H12 | 180.0° | 180.0° |
| C05 | N10 | C09 | C08 | 0.3° | 0.6° |
| N10 | C05 | C06 | H9 | 179.9° | 179.7° |
| C05 | N10 | C09 | H12 | 179.7° | 179.7° |
| C15 | C14 | C17 | C13 | 179.1° | 179.9° |
| C15 | C14 | C13 | N12 | 0.2° | 0.0° |
| C15 | C14 | C17 | C19 | 48.4° | 5.4° |
| C15 | C14 | C17 | O18 | 132.9° | 174.6° |
| C15 | C14 | C13 | H1 | 179.8° | 180.0° |
| C11 | N12 | C13 | C14 | 0.0° | 0.0° |
| C11 | N12 | C13 | H1 | 180.0° | 180.0° |
| C08 | C09 | N10 | H12 | 180.0° | 179.7° |
| C09 | C08 | C07 | H10 | 179.8° | 180.0° |
| N10 | C09 | C08 | H11 | 180.0° | 179.8° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C19 | C17 | 179.2° | 179.7° |
| C21 | C20 | C19 | C24 | 0.1° | 0.2° |
| C20 | C21 | C22 | H5 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C22 | C21 | C20 | H3 | 180.0° | 179.7° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C14 | C17 | C19 | C20 | 21.9° | 104.3° |
| C17 | C14 | C13 | N12 | 179.3° | 179.9° |
| C14 | C17 | C19 | O18 | 178.6° | 180.0° |
| C14 | C17 | C19 | C24 | 159.0° | 75.7° |
| C17 | C14 | C13 | H1 | 0.7° | 0.1° |
| C17 | C14 | C15 | H2 | 0.5° | 0.0° |
| C14 | C13 | N12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C17 | C19 | 132.5° | 174.6° |
| C13 | C14 | C17 | O18 | 46.1° | 5.5° |
| C13 | C14 | C15 | H2 | 179.6° | 179.9° |
| C20 | C19 | C17 | C24 | 179.1° | 180.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.5° |
| C20 | C19 | C17 | O18 | 156.8° | 75.7° |
| C20 | C19 | C24 | O25 | 179.9° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | C19 | 0.0° | 0.5° |
| C22 | C23 | C24 | H13 | 180.0° | 179.7° |
| C22 | C23 | C24 | O25 | 179.9° | 180.0° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C17 | C19 | C24 | C23 | 179.2° | 179.4° |
| C17 | C19 | C24 | O25 | 0.9° | 0.0° |
| C17 | C19 | C20 | H3 | 0.8° | 0.1° |
| C19 | C24 | C23 | O25 | 179.9° | 179.4° |
| C24 | C19 | C17 | O18 | 22.4° | 104.4° |
| C24 | C19 | C20 | H3 | 179.9° | 180.0° |
| C19 | C24 | C23 | H13 | 180.0° | 179.7° |
| C19 | C24 | O25 | H14 | 9.8° | 90.0° |
| C24 | C23 | C22 | H5 | 180.0° | 179.7° |
| C23 | C24 | O25 | H14 | 170.3° | 90.6° |
| O25 | C24 | C23 | H13 | 0.1° | 0.3° |
| H3 | C20 | C21 | H4 | 0.1° | 0.3° |
| H4 | C21 | C22 | H5 | 0.0° | 0.0° |
| H5 | C22 | C23 | H13 | 0.0° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H9 | C06 | C07 | H10 | 0.2° | 0.1° |
| H10 | C07 | C08 | H11 | 0.2° | 0.0° |
| H11 | C08 | C09 | H12 | 0.0° | 0.1° |
