QT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.21Å | 1.18Å | |
| N14 | C15 | sing | 1.35Å | 1.45Å | |
| N14 | C13 | sing | 1.47Å | 1.44Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C26 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.36Å | 1.33Å | Aromatic |
| F28 | B01 | sing | 1.37Å | 1.66Å | |
| C10 | N11 | sing | 1.37Å | 1.31Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.45Å | |
| N11 | B01 | sing | 1.51Å | 1.50Å | |
| C09 | C03 | sing | 1.51Å | 1.45Å | |
| B01 | N02 | sing | 1.51Å | 1.50Å | |
| B01 | F27 | sing | 1.37Å | 1.67Å | |
| C03 | N02 | sing | 1.37Å | 1.31Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.40Å | Aromatic |
| N02 | C07 | sing | 1.36Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C06 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | N14 | 120.1° | 120.0° |
| O16 | C15 | C17 | 119.9° | 120.0° |
| C15 | N14 | C13 | 118.8° | 120.0° |
| N14 | C15 | C17 | 120.0° | 120.0° |
| C15 | N14 | H17 | 120.6° | 120.0° |
| N14 | C13 | C12 | 106.8° | 109.5° |
| N14 | C13 | H10 | 110.1° | 109.5° |
| N14 | C13 | H11 | 110.1° | 109.5° |
| C13 | N14 | H17 | 120.6° | 120.0° |
| C15 | C17 | H12 | 109.5° | 109.4° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| C26 | C25 | C12 | 106.6° | 107.5° |
| C25 | C26 | C10 | 105.8° | 107.4° |
| C26 | C25 | H15 | 126.7° | 126.2° |
| C25 | C26 | H16 | 127.1° | 126.3° |
| C25 | C12 | C13 | 125.4° | 125.9° |
| C25 | C12 | N11 | 108.7° | 108.2° |
| C12 | C25 | H15 | 126.7° | 126.3° |
| C13 | C12 | N11 | 125.9° | 125.9° |
| C12 | C13 | H10 | 110.1° | 109.4° |
| C12 | C13 | H11 | 110.2° | 109.4° |
| C26 | C10 | N11 | 108.9° | 108.2° |
| C26 | C10 | C09 | 130.6° | 126.6° |
| C10 | C26 | H16 | 127.1° | 126.3° |
| C12 | N11 | C10 | 110.1° | 108.7° |
| C12 | N11 | B01 | 127.5° | 126.5° |
| F28 | B01 | N11 | 107.1° | 109.8° |
| F28 | B01 | N02 | 107.4° | 109.6° |
| F28 | B01 | F27 | 113.8° | 109.6° |
| N11 | C10 | C09 | 120.5° | 125.1° |
| C10 | N11 | B01 | 122.5° | 124.9° |
| C10 | C09 | C03 | 119.2° | 108.6° |
| C10 | C09 | H8 | 107.0° | 109.6° |
| C10 | C09 | H9 | 107.0° | 109.6° |
| N11 | B01 | N02 | 114.8° | 108.5° |
| N11 | B01 | F27 | 107.1° | 109.6° |
| C09 | C03 | N02 | 121.4° | 125.1° |
| C09 | C03 | C04 | 129.8° | 126.7° |
| C03 | C09 | H8 | 107.0° | 109.6° |
| C03 | C09 | H9 | 107.0° | 109.6° |
| N02 | B01 | F27 | 106.9° | 109.7° |
| B01 | N02 | C03 | 121.6° | 124.9° |
| B01 | N02 | C07 | 128.4° | 126.4° |
| N02 | C03 | C04 | 108.8° | 108.2° |
| C03 | N02 | C07 | 110.0° | 108.7° |
| C03 | C04 | C05 | 126.4° | 126.3° |
| C03 | C04 | C06 | 106.3° | 107.4° |
| N02 | C07 | C08 | 126.2° | 125.9° |
| N02 | C07 | C06 | 108.6° | 108.2° |
| C08 | C07 | C06 | 125.2° | 125.9° |
| C07 | C08 | H5 | 109.5° | 109.4° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 109.4° | 109.5° |
| C07 | C06 | C04 | 106.3° | 107.4° |
| C07 | C06 | H4 | 126.8° | 126.3° |
| C05 | C04 | C06 | 127.3° | 126.3° |
| C04 | C05 | H1 | 109.5° | 109.5° |
| C04 | C05 | H2 | 109.5° | 109.5° |
| C04 | C05 | H3 | 109.5° | 109.4° |
| C04 | C06 | H4 | 126.8° | 126.3° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H1 | C05 | H3 | 109.5° | 109.5° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H5 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.8° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | N14 | C17 | 179.9° | 180.0° |
| O16 | C15 | N14 | C13 | 179.6° | 0.0° |
| O16 | C15 | C17 | H12 | 0.0° | 180.0° |
| O16 | C15 | C17 | H13 | 120.0° | 60.0° |
| O16 | C15 | C17 | H14 | 120.0° | 60.0° |
| O16 | C15 | N14 | H17 | 0.4° | 180.0° |
| C15 | N14 | C13 | H17 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 94.7° | 180.0° |
| C15 | N14 | C13 | H10 | 145.7° | 60.0° |
| C15 | N14 | C13 | H11 | 24.9° | 60.1° |
| N14 | C15 | C17 | H12 | 180.0° | 0.0° |
| N14 | C15 | C17 | H13 | 60.1° | 120.0° |
| N14 | C15 | C17 | H14 | 59.9° | 120.0° |
| C13 | N14 | C15 | C17 | 0.4° | 180.0° |
| N14 | C13 | C12 | C25 | 7.0° | 94.5° |
| N14 | C13 | C12 | H10 | 119.6° | 120.0° |
| N14 | C13 | C12 | H11 | 119.6° | 120.0° |
| N14 | C13 | C12 | N11 | 173.2° | 85.0° |
| N14 | C13 | H10 | H11 | 121.2° | 120.0° |
| C15 | C17 | H12 | H13 | 120.0° | 120.0° |
| C15 | C17 | H12 | H14 | 120.0° | 120.0° |
| C15 | C17 | H13 | H14 | 120.0° | 120.0° |
| C17 | C15 | N14 | H17 | 179.6° | 0.0° |
| C26 | C25 | C12 | H15 | 180.0° | 179.8° |
| C26 | C25 | C12 | C13 | 179.9° | 180.0° |
| C25 | C26 | C10 | H16 | 180.0° | 180.0° |
| C26 | C25 | C12 | N11 | 0.3° | 0.4° |
| C25 | C26 | C10 | N11 | 0.0° | 0.1° |
| C25 | C26 | C10 | C09 | 180.0° | 179.7° |
| C25 | C12 | C13 | N11 | 179.8° | 179.6° |
| C12 | C25 | C26 | C10 | 0.2° | 0.3° |
| C25 | C12 | N11 | C10 | 0.3° | 0.4° |
| C25 | C12 | N11 | B01 | 179.8° | 179.6° |
| C25 | C12 | C13 | H10 | 126.6° | 145.5° |
| C25 | C12 | C13 | H11 | 112.6° | 25.5° |
| C12 | C25 | C26 | H16 | 179.8° | 179.7° |
| C13 | C12 | N11 | C10 | 179.9° | 180.0° |
| C13 | C12 | N11 | B01 | 0.0° | 0.1° |
| C12 | C13 | H10 | H11 | 121.2° | 120.0° |
| C13 | C12 | C25 | H15 | 0.1° | 0.2° |
| C12 | C13 | N14 | H17 | 85.3° | 0.0° |
| C26 | C10 | N11 | C12 | 0.2° | 0.2° |
| C26 | C10 | N11 | C09 | 179.9° | 179.8° |
| C26 | C10 | N11 | B01 | 179.9° | 179.7° |
| C26 | C10 | C09 | C03 | 179.6° | 166.6° |
| C26 | C10 | C09 | H8 | 58.2° | 46.9° |
| C26 | C10 | C09 | H9 | 59.0° | 73.6° |
| C10 | C26 | C25 | H15 | 179.8° | 180.0° |
| C12 | N11 | B01 | F28 | 61.0° | 73.3° |
| C12 | N11 | C10 | B01 | 179.9° | 179.9° |
| C12 | N11 | C10 | C09 | 179.8° | 180.0° |
| C12 | N11 | B01 | N02 | 179.8° | 166.9° |
| C12 | N11 | B01 | F27 | 61.3° | 47.1° |
| N11 | C12 | C13 | H10 | 53.6° | 35.0° |
| N11 | C12 | C13 | H11 | 67.2° | 155.0° |
| N11 | C12 | C25 | H15 | 179.6° | 179.8° |
| F28 | B01 | N11 | C10 | 118.9° | 106.8° |
| F28 | B01 | N11 | N02 | 119.1° | 119.8° |
| F28 | B01 | N11 | F27 | 122.4° | 120.4° |
| F28 | B01 | N02 | F27 | 122.4° | 120.3° |
| F28 | B01 | N02 | C03 | 118.6° | 106.8° |
| F28 | B01 | N02 | C07 | 61.5° | 73.1° |
| N11 | C10 | C09 | C03 | 0.5° | 13.1° |
| C10 | N11 | B01 | N02 | 0.3° | 13.1° |
| C10 | N11 | B01 | F27 | 118.8° | 132.8° |
| N11 | C10 | C09 | H8 | 121.8° | 132.8° |
| N11 | C10 | C09 | H9 | 120.9° | 106.6° |
| N11 | C10 | C26 | H16 | 179.9° | 180.0° |
| C09 | C10 | N11 | B01 | 0.1° | 0.0° |
| C10 | C09 | C03 | H8 | 121.4° | 119.7° |
| C10 | C09 | C03 | H9 | 121.4° | 119.7° |
| C10 | C09 | C03 | N02 | 0.3° | 13.1° |
| C10 | C09 | C03 | C04 | 179.5° | 166.8° |
| C10 | C09 | H8 | H9 | 115.6° | 120.5° |
| C09 | C10 | C26 | H16 | 0.0° | 0.3° |
| N11 | B01 | N02 | F27 | 118.6° | 119.7° |
| N11 | B01 | N02 | C03 | 0.4° | 13.1° |
| N11 | B01 | N02 | C07 | 179.5° | 166.9° |
| C09 | C03 | N02 | B01 | 0.1° | 0.0° |
| C09 | C03 | N02 | C04 | 179.9° | 179.9° |
| C09 | C03 | N02 | C07 | 179.8° | 180.0° |
| C09 | C03 | C04 | C05 | 0.2° | 0.1° |
| C09 | C03 | C04 | C06 | 179.8° | 180.0° |
| C03 | C09 | H8 | H9 | 115.6° | 120.5° |
| B01 | N02 | C03 | C07 | 179.9° | 180.0° |
| B01 | N02 | C03 | C04 | 180.0° | 179.9° |
| B01 | N02 | C07 | C08 | 0.1° | 0.0° |
| B01 | N02 | C07 | C06 | 180.0° | 180.0° |
| F27 | B01 | N02 | C03 | 119.0° | 132.8° |
| F27 | B01 | N02 | C07 | 60.9° | 47.2° |
| C03 | N02 | C07 | C08 | 180.0° | 180.0° |
| C03 | N02 | C07 | C06 | 0.1° | 0.1° |
| N02 | C03 | C04 | C05 | 180.0° | 180.0° |
| N02 | C03 | C04 | C06 | 0.0° | 0.1° |
| N02 | C03 | C09 | H8 | 121.7° | 132.8° |
| N02 | C03 | C09 | H9 | 121.1° | 106.6° |
| C04 | C03 | N02 | C07 | 0.0° | 0.1° |
| C03 | C04 | C06 | C07 | 0.0° | 0.0° |
| C03 | C04 | C05 | C06 | 179.9° | 179.9° |
| C03 | C04 | C05 | H1 | 90.0° | 90.0° |
| C03 | C04 | C05 | H2 | 150.0° | 150.1° |
| C03 | C04 | C05 | H3 | 30.0° | 30.1° |
| C03 | C04 | C06 | H4 | 179.9° | 179.9° |
| C04 | C03 | C09 | H8 | 58.1° | 47.1° |
| C04 | C03 | C09 | H9 | 59.1° | 73.5° |
| N02 | C07 | C08 | C06 | 179.9° | 180.0° |
| N02 | C07 | C06 | C04 | 0.1° | 0.0° |
| N02 | C07 | C06 | H4 | 179.9° | 180.0° |
| N02 | C07 | C08 | H5 | 90.0° | 90.0° |
| N02 | C07 | C08 | H6 | 150.0° | 30.0° |
| N02 | C07 | C08 | H7 | 29.9° | 150.0° |
| C08 | C07 | C06 | C04 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 0.0° | 0.0° |
| C07 | C08 | H5 | H6 | 120.0° | 120.0° |
| C07 | C08 | H5 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C07 | C06 | C04 | C05 | 180.0° | 180.0° |
| C07 | C06 | C04 | H4 | 180.0° | 180.0° |
| C06 | C07 | C08 | H5 | 90.0° | 90.0° |
| C06 | C07 | C08 | H6 | 30.0° | 150.0° |
| C06 | C07 | C08 | H7 | 150.0° | 30.0° |
| C04 | C05 | H1 | H2 | 120.0° | 120.0° |
| C04 | C05 | H1 | H3 | 120.0° | 120.0° |
| C04 | C05 | H2 | H3 | 120.0° | 120.0° |
| C05 | C04 | C06 | H4 | 0.0° | 0.0° |
| C06 | C04 | C05 | H1 | 90.0° | 89.9° |
| C06 | C04 | C05 | H2 | 30.0° | 30.0° |
| C06 | C04 | C05 | H3 | 150.0° | 150.0° |
| H1 | C05 | H2 | H3 | 120.0° | 120.1° |
| H5 | C08 | H6 | H7 | 120.0° | 120.0° |
| H10 | C13 | N14 | H17 | 34.3° | 119.9° |
| H11 | C13 | N14 | H17 | 155.1° | 120.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H15 | C25 | C26 | H16 | 0.3° | 0.0° |
