QQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.33Å | Aromatic |
| N15 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.45Å | |
| C18 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.36Å | Aromatic |
| C14 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | C09 | sing | 1.46Å | 1.46Å | |
| N10 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| N12 | C11 | doub | 1.30Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| F32 | C29 | sing | 1.40Å | 1.36Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| F31 | C29 | sing | 1.40Å | 1.37Å | |
| C08 | N07 | sing | 1.47Å | 1.44Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | F30 | sing | 1.40Å | 1.37Å | |
| N07 | C06 | sing | 1.35Å | 1.45Å | |
| C24 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.53Å | |
| N21 | C22 | doub | 1.31Å | 1.48Å | |
| N21 | C05 | sing | 1.34Å | 1.44Å | |
| C06 | C05 | sing | 1.48Å | 1.52Å | |
| C06 | O20 | doub | 1.22Å | 1.19Å | |
| C22 | N33 | sing | 1.37Å | 1.49Å | |
| C05 | C03 | doub | 1.39Å | 1.49Å | |
| N33 | C02 | sing | 1.35Å | 1.45Å | |
| C03 | C02 | sing | 1.47Å | 1.49Å | |
| C03 | O04 | sing | 1.36Å | 1.40Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| N33 | H5 | sing | 0.97Å | 1.00Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| O04 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C16 | N15 | 121.6° | 122.5° |
| C16 | N17 | C18 | 120.5° | 121.2° |
| N17 | C16 | H1 | 119.2° | 118.7° |
| C16 | N15 | C14 | 121.1° | 120.6° |
| N15 | C16 | H1 | 119.2° | 118.8° |
| N17 | C18 | N19 | 119.9° | 120.8° |
| N17 | C18 | C13 | 120.0° | 118.5° |
| N15 | C14 | C13 | 119.4° | 119.1° |
| N15 | C14 | N10 | 134.0° | 134.9° |
| N19 | C18 | C13 | 120.1° | 120.7° |
| C18 | N19 | H13 | 109.5° | 120.0° |
| C18 | N19 | H14 | 109.4° | 120.0° |
| C18 | C13 | C14 | 117.4° | 118.1° |
| C18 | C13 | N12 | 134.6° | 134.7° |
| C13 | C14 | N10 | 106.5° | 106.0° |
| C14 | C13 | N12 | 108.0° | 107.1° |
| C14 | N10 | C09 | 125.2° | 126.3° |
| C14 | N10 | C11 | 108.5° | 107.4° |
| C13 | N12 | C11 | 108.4° | 109.5° |
| C09 | N10 | C11 | 126.2° | 126.3° |
| N10 | C09 | C08 | 113.9° | 109.5° |
| N10 | C09 | H8 | 108.3° | 109.5° |
| N10 | C09 | H9 | 108.3° | 109.5° |
| N10 | C11 | N12 | 108.6° | 110.0° |
| N10 | C11 | H10 | 125.7° | 125.0° |
| C09 | C08 | N07 | 109.6° | 109.5° |
| C09 | C08 | H6 | 109.4° | 109.5° |
| C09 | C08 | H7 | 109.4° | 109.4° |
| C08 | C09 | H8 | 108.3° | 109.5° |
| C08 | C09 | H9 | 108.3° | 109.4° |
| N12 | C11 | H10 | 125.7° | 125.0° |
| C27 | C26 | C25 | 120.1° | 120.3° |
| C26 | C27 | C28 | 120.1° | 120.2° |
| C26 | C27 | H4 | 119.9° | 119.9° |
| C27 | C26 | H11 | 119.9° | 119.9° |
| C26 | C25 | C24 | 119.8° | 120.2° |
| C26 | C25 | H3 | 120.1° | 119.9° |
| C25 | C26 | H11 | 119.9° | 119.9° |
| F32 | C29 | F31 | 109.1° | 109.5° |
| F32 | C29 | C28 | 109.2° | 109.4° |
| F32 | C29 | F30 | 109.2° | 109.5° |
| C27 | C28 | C29 | 119.5° | 120.1° |
| C27 | C28 | C23 | 119.7° | 119.8° |
| C28 | C27 | H4 | 119.9° | 119.9° |
| F31 | C29 | C28 | 110.0° | 109.4° |
| F31 | C29 | F30 | 109.7° | 109.5° |
| C08 | N07 | C06 | 122.6° | 120.0° |
| N07 | C08 | H6 | 109.5° | 109.4° |
| N07 | C08 | H7 | 109.5° | 109.5° |
| C08 | N07 | H12 | 118.7° | 120.0° |
| C25 | C24 | C23 | 120.2° | 119.8° |
| C25 | C24 | H2 | 119.9° | 120.1° |
| C24 | C25 | H3 | 120.1° | 119.9° |
| C29 | C28 | C23 | 120.8° | 120.1° |
| C28 | C29 | F30 | 109.5° | 109.5° |
| C28 | C23 | C24 | 120.1° | 119.8° |
| C28 | C23 | C22 | 120.8° | 120.1° |
| N07 | C06 | C05 | 115.7° | 120.0° |
| N07 | C06 | O20 | 122.1° | 120.0° |
| C06 | N07 | H12 | 118.7° | 120.0° |
| C24 | C23 | C22 | 119.0° | 120.1° |
| C23 | C24 | H2 | 119.9° | 120.1° |
| C23 | C22 | N21 | 118.1° | 118.9° |
| C23 | C22 | N33 | 122.0° | 118.8° |
| C22 | N21 | C05 | 120.5° | 122.1° |
| N21 | C22 | N33 | 119.9° | 122.3° |
| N21 | C05 | C06 | 116.6° | 120.2° |
| N21 | C05 | C03 | 120.4° | 119.6° |
| C05 | C06 | O20 | 122.2° | 120.0° |
| C06 | C05 | C03 | 123.0° | 120.2° |
| C22 | N33 | C02 | 119.8° | 120.0° |
| C22 | N33 | H5 | 120.1° | 120.0° |
| C05 | C03 | C02 | 119.0° | 118.0° |
| C05 | C03 | O04 | 120.5° | 121.0° |
| N33 | C02 | C03 | 120.4° | 118.0° |
| N33 | C02 | O01 | 119.7° | 121.0° |
| C02 | N33 | H5 | 120.1° | 120.0° |
| C02 | C03 | O04 | 120.5° | 121.0° |
| C03 | C02 | O01 | 119.9° | 121.0° |
| C03 | O04 | H15 | 109.5° | 114.0° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.4° |
| H13 | N19 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | N15 | H1 | 180.0° | 180.0° |
| N17 | C16 | N15 | C14 | 0.2° | 0.0° |
| C16 | N17 | C18 | N19 | 180.0° | 180.0° |
| C16 | N17 | C18 | C13 | 0.0° | 0.1° |
| N15 | C16 | N17 | C18 | 0.0° | 0.0° |
| C16 | N15 | C14 | C13 | 0.5° | 0.0° |
| C16 | N15 | C14 | N10 | 180.0° | 180.0° |
| N17 | C18 | N19 | C13 | 180.0° | 179.9° |
| N17 | C18 | C13 | C14 | 0.3° | 0.1° |
| N17 | C18 | C13 | N12 | 180.0° | 180.0° |
| C18 | N17 | C16 | H1 | 180.0° | 180.0° |
| N17 | C18 | N19 | H13 | 0.0° | 180.0° |
| N17 | C18 | N19 | H14 | 120.0° | 0.1° |
| N15 | C14 | C13 | C18 | 0.5° | 0.0° |
| N15 | C14 | C13 | N10 | 179.7° | 180.0° |
| N15 | C14 | C13 | N12 | 179.7° | 180.0° |
| N15 | C14 | N10 | C09 | 0.7° | 0.0° |
| N15 | C14 | N10 | C11 | 179.2° | 180.0° |
| C14 | N15 | C16 | H1 | 179.8° | 180.0° |
| N19 | C18 | C13 | C14 | 179.7° | 180.0° |
| N19 | C18 | C13 | N12 | 0.0° | 0.1° |
| C18 | N19 | H13 | H14 | 120.0° | 180.0° |
| C18 | C13 | C14 | N12 | 179.8° | 180.0° |
| C18 | C13 | C14 | N10 | 179.8° | 179.9° |
| C18 | C13 | N12 | C11 | 179.9° | 179.9° |
| C13 | C18 | N19 | H13 | 180.0° | 0.0° |
| C13 | C18 | N19 | H14 | 59.9° | 180.0° |
| C13 | C14 | N10 | C09 | 178.9° | 180.0° |
| C13 | C14 | N10 | C11 | 0.3° | 0.0° |
| C14 | C13 | N12 | C11 | 0.4° | 0.0° |
| N10 | C14 | C13 | N12 | 0.0° | 0.0° |
| C14 | N10 | C09 | C11 | 178.3° | 180.0° |
| C14 | N10 | C09 | C08 | 128.4° | 85.0° |
| C14 | N10 | C11 | N12 | 0.6° | 0.0° |
| C14 | N10 | C09 | H8 | 110.9° | 35.0° |
| C14 | N10 | C09 | H9 | 7.8° | 155.0° |
| C14 | N10 | C11 | H10 | 179.4° | 179.9° |
| C13 | N12 | C11 | N10 | 0.6° | 0.0° |
| C13 | N12 | C11 | H10 | 179.4° | 179.9° |
| N10 | C09 | C08 | H8 | 120.7° | 120.1° |
| N10 | C09 | C08 | H9 | 120.7° | 120.0° |
| C09 | N10 | C11 | N12 | 179.1° | 180.0° |
| N10 | C09 | C08 | N07 | 28.4° | 180.0° |
| N10 | C09 | C08 | H6 | 91.6° | 60.1° |
| N10 | C09 | C08 | H7 | 148.5° | 60.0° |
| N10 | C09 | H8 | H9 | 118.0° | 120.0° |
| C09 | N10 | C11 | H10 | 0.9° | 0.1° |
| C11 | N10 | C09 | C08 | 53.3° | 95.0° |
| N10 | C11 | N12 | H10 | 180.0° | 179.9° |
| C11 | N10 | C09 | H8 | 67.4° | 145.0° |
| C11 | N10 | C09 | H9 | 173.9° | 25.0° |
| C09 | C08 | N07 | H6 | 120.0° | 120.0° |
| C09 | C08 | N07 | H7 | 120.0° | 120.0° |
| C09 | C08 | N07 | C06 | 168.5° | 180.0° |
| C09 | C08 | H6 | H7 | 119.9° | 120.0° |
| C08 | C09 | H8 | H9 | 117.9° | 120.0° |
| C09 | C08 | N07 | H12 | 11.5° | 0.1° |
| C27 | C26 | C25 | H11 | 180.0° | 179.8° |
| C26 | C27 | C28 | H4 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | C29 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.3° | 0.5° |
| C27 | C26 | C25 | H3 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.2° |
| C26 | C25 | C24 | H3 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H2 | 179.9° | 179.7° |
| C25 | C26 | C27 | H4 | 180.0° | 179.8° |
| F32 | C29 | C28 | C27 | 2.7° | 120.0° |
| F32 | C29 | F31 | C28 | 119.8° | 120.0° |
| F32 | C29 | F31 | F30 | 119.6° | 120.1° |
| F32 | C29 | C28 | F30 | 119.5° | 120.0° |
| F32 | C29 | C28 | C23 | 177.6° | 60.5° |
| C27 | C28 | C29 | F31 | 122.4° | 120.0° |
| C27 | C28 | C29 | C23 | 179.7° | 179.5° |
| C27 | C28 | C29 | F30 | 116.9° | 0.0° |
| C27 | C28 | C23 | C24 | 0.5° | 0.6° |
| C27 | C28 | C23 | C22 | 179.7° | 179.5° |
| C28 | C27 | C26 | H11 | 180.0° | 180.0° |
| F31 | C29 | C28 | F30 | 120.7° | 120.0° |
| F31 | C29 | C28 | C23 | 57.8° | 59.5° |
| C08 | N07 | C06 | H12 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 180.0° | 180.0° |
| C08 | N07 | C06 | O20 | 0.1° | 0.1° |
| N07 | C08 | H6 | H7 | 120.0° | 120.0° |
| N07 | C08 | C09 | H8 | 149.1° | 60.0° |
| N07 | C08 | C09 | H9 | 92.2° | 60.0° |
| C25 | C24 | C23 | C28 | 0.4° | 0.3° |
| C25 | C24 | C23 | H2 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 179.6° | 179.7° |
| C24 | C25 | C26 | H11 | 179.9° | 179.7° |
| C29 | C28 | C23 | C24 | 179.8° | 180.0° |
| C29 | C28 | C23 | C22 | 0.6° | 0.0° |
| C29 | C28 | C27 | H4 | 0.0° | 0.0° |
| C23 | C28 | C29 | F30 | 62.9° | 179.4° |
| C28 | C23 | C24 | C22 | 179.2° | 180.0° |
| C28 | C23 | C22 | N21 | 116.2° | 0.2° |
| C28 | C23 | C22 | N33 | 63.6° | 180.0° |
| C28 | C23 | C24 | H2 | 179.6° | 180.0° |
| C23 | C28 | C27 | H4 | 179.7° | 179.5° |
| N07 | C06 | C05 | N21 | 1.2° | 0.2° |
| N07 | C06 | C05 | O20 | 179.9° | 180.0° |
| N07 | C06 | C05 | C03 | 178.8° | 180.0° |
| C06 | N07 | C08 | H6 | 71.5° | 60.0° |
| C06 | N07 | C08 | H7 | 48.5° | 60.0° |
| C24 | C23 | C22 | N21 | 63.1° | 179.8° |
| C24 | C23 | C22 | N33 | 117.2° | 0.1° |
| C23 | C24 | C25 | H3 | 179.9° | 180.0° |
| C23 | C22 | N21 | N33 | 179.8° | 179.7° |
| C23 | C22 | N21 | C05 | 179.9° | 179.8° |
| C23 | C22 | N33 | C02 | 179.9° | 180.0° |
| C22 | C23 | C24 | H2 | 0.4° | 0.1° |
| C23 | C22 | N33 | H5 | 0.1° | 0.0° |
| C22 | N21 | C05 | C06 | 179.9° | 179.7° |
| C22 | N21 | C05 | C03 | 0.1° | 0.4° |
| N21 | C22 | N33 | C02 | 0.1° | 0.3° |
| N21 | C22 | N33 | H5 | 179.9° | 179.7° |
| N21 | C05 | C06 | C03 | 180.0° | 179.8° |
| N21 | C05 | C06 | O20 | 178.7° | 179.8° |
| C05 | N21 | C22 | N33 | 0.1° | 0.5° |
| N21 | C05 | C03 | C02 | 0.0° | 0.2° |
| N21 | C05 | C03 | O04 | 180.0° | 179.8° |
| C06 | C05 | C03 | C02 | 180.0° | 180.0° |
| C06 | C05 | C03 | O04 | 0.0° | 0.1° |
| C05 | C06 | N07 | H12 | 0.0° | 0.0° |
| O20 | C06 | C05 | C03 | 1.3° | 0.0° |
| O20 | C06 | N07 | H12 | 179.9° | 180.0° |
| C22 | N33 | C02 | H5 | 180.0° | 180.0° |
| C22 | N33 | C02 | C03 | 0.1° | 0.0° |
| C22 | N33 | C02 | O01 | 180.0° | 180.0° |
| C05 | C03 | C02 | N33 | 0.0° | 0.0° |
| C05 | C03 | C02 | O04 | 180.0° | 180.0° |
| C05 | C03 | C02 | O01 | 180.0° | 180.0° |
| C05 | C03 | O04 | H15 | 0.4° | 180.0° |
| N33 | C02 | C03 | O01 | 180.0° | 180.0° |
| N33 | C02 | C03 | O04 | 180.0° | 179.9° |
| C03 | C02 | N33 | H5 | 179.9° | 180.0° |
| C02 | C03 | O04 | H15 | 179.6° | 0.0° |
| O04 | C03 | C02 | O01 | 0.0° | 0.0° |
| O01 | C02 | N33 | H5 | 0.0° | 0.0° |
| H2 | C24 | C25 | H3 | 0.1° | 0.3° |
| H3 | C25 | C26 | H11 | 0.1° | 0.2° |
| H4 | C27 | C26 | H11 | 0.0° | 0.0° |
| H6 | C08 | C09 | H8 | 29.1° | 60.0° |
| H6 | C08 | C09 | H9 | 147.8° | 180.0° |
| H6 | C08 | N07 | H12 | 108.5° | 120.0° |
| H7 | C08 | C09 | H8 | 90.9° | 180.0° |
| H7 | C08 | C09 | H9 | 27.8° | 60.0° |
| H7 | C08 | N07 | H12 | 131.5° | 119.9° |
