DD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | sing | 1.45Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.50Å | 1.52Å | |
| C8 | C14 | sing | 1.54Å | 1.54Å | |
| C8 | N3 | sing | 1.46Å | 1.48Å | |
| C7 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C14 | F2 | sing | 1.40Å | 1.37Å | |
| C14 | F1 | sing | 1.40Å | 1.35Å | |
| N3 | C6 | sing | 1.35Å | 1.36Å | |
| C4 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.35Å | |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 115.9° | 112.4° |
| C11 | C10 | C9 | 115.3° | 108.5° |
| C10 | C11 | H2 | 107.8° | 108.9° |
| C10 | C11 | H3 | 107.8° | 108.9° |
| C11 | C10 | H11 | 108.0° | 109.6° |
| C11 | C10 | H12 | 108.0° | 109.6° |
| C11 | C12 | C13 | 113.4° | 112.4° |
| C12 | C11 | H2 | 107.9° | 108.9° |
| C12 | C11 | H3 | 107.8° | 108.9° |
| C11 | C12 | H13 | 108.5° | 108.9° |
| C11 | C12 | H14 | 108.4° | 108.9° |
| C10 | C9 | O3 | 110.2° | 108.8° |
| C10 | C9 | C8 | 113.1° | 112.5° |
| C10 | C9 | H9 | 107.3° | 108.9° |
| C9 | C10 | H11 | 108.0° | 109.6° |
| C9 | C10 | H12 | 108.0° | 109.6° |
| O3 | C9 | C8 | 110.3° | 108.9° |
| O3 | C9 | H9 | 108.7° | 108.9° |
| C9 | O3 | H10 | 109.5° | 114.0° |
| C9 | C8 | C14 | 115.4° | 112.8° |
| C9 | C8 | N3 | 110.9° | 108.8° |
| C9 | C8 | H1 | 105.7° | 108.7° |
| C8 | C9 | H9 | 107.1° | 108.9° |
| C12 | C13 | C14 | 115.4° | 108.6° |
| C13 | C12 | H13 | 108.5° | 108.9° |
| C13 | C12 | H14 | 108.5° | 108.8° |
| C12 | C13 | H15 | 108.0° | 109.6° |
| C12 | C13 | H16 | 108.0° | 109.7° |
| C13 | C14 | C8 | 113.1° | 112.5° |
| C13 | C14 | F2 | 109.9° | 108.9° |
| C13 | C14 | F1 | 106.7° | 108.9° |
| C14 | C13 | H15 | 108.0° | 109.6° |
| C14 | C13 | H16 | 108.0° | 109.7° |
| C14 | C8 | N3 | 111.9° | 108.8° |
| C8 | C14 | F2 | 112.0° | 108.9° |
| C8 | C14 | F1 | 107.8° | 108.9° |
| C14 | C8 | H1 | 105.7° | 108.8° |
| C8 | N3 | C7 | 125.0° | 125.6° |
| C8 | N3 | C6 | 121.8° | 125.7° |
| N3 | C8 | H1 | 106.4° | 108.7° |
| N3 | C7 | C4 | 100.8° | 106.2° |
| C7 | N3 | C6 | 113.2° | 108.7° |
| N3 | C7 | H7 | 111.6° | 110.1° |
| N3 | C7 | H8 | 111.6° | 110.1° |
| C7 | C4 | N2 | 129.2° | 134.1° |
| C7 | C4 | C5 | 110.8° | 106.3° |
| C4 | C7 | H7 | 111.6° | 110.1° |
| C4 | C7 | H8 | 111.6° | 110.1° |
| F2 | C14 | F1 | 107.1° | 108.8° |
| N3 | C6 | O2 | 123.9° | 124.8° |
| N3 | C6 | C5 | 106.9° | 110.4° |
| N2 | C4 | C5 | 120.0° | 119.6° |
| C4 | N2 | C3 | 117.5° | 120.6° |
| C4 | C5 | C6 | 108.1° | 108.5° |
| C4 | C5 | C2 | 119.8° | 118.1° |
| O2 | C6 | C5 | 129.2° | 124.8° |
| C6 | C5 | C2 | 132.1° | 133.4° |
| N2 | C3 | N4 | 118.1° | 119.0° |
| N2 | C3 | N1 | 124.6° | 122.0° |
| C5 | C2 | N1 | 121.2° | 118.6° |
| C5 | C2 | O1 | 117.9° | 120.7° |
| N4 | C3 | N1 | 117.3° | 119.0° |
| C3 | N4 | H17 | 109.5° | 120.0° |
| C3 | N4 | H18 | 109.5° | 120.0° |
| C3 | N1 | C2 | 116.9° | 121.0° |
| N1 | C2 | O1 | 120.9° | 120.7° |
| C2 | O1 | C1 | 117.9° | 117.0° |
| O1 | C1 | H4 | 109.5° | 109.5° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 108.8° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.4° | 110.1° |
| H11 | C10 | H12 | 109.5° | 109.8° |
| H13 | C12 | H14 | 109.5° | 108.8° |
| H15 | C13 | H16 | 109.5° | 109.7° |
| H17 | N4 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H2 | 120.9° | 120.8° |
| C10 | C11 | C12 | H3 | 120.9° | 120.7° |
| C11 | C10 | C9 | H11 | 120.8° | 119.7° |
| C11 | C10 | C9 | H12 | 120.8° | 119.7° |
| C11 | C10 | C9 | O3 | 35.5° | 145.1° |
| C11 | C10 | C9 | C8 | 88.4° | 94.2° |
| C10 | C11 | C12 | C13 | 40.7° | 61.9° |
| C10 | C11 | H2 | H3 | 117.1° | 118.5° |
| C11 | C10 | C9 | H9 | 153.7° | 26.6° |
| C11 | C10 | H11 | H12 | 117.3° | 120.5° |
| C10 | C11 | C12 | H13 | 161.3° | 177.3° |
| C10 | C11 | C12 | H14 | 79.9° | 58.8° |
| C12 | C11 | C10 | C9 | 37.6° | 80.0° |
| C11 | C12 | C13 | H13 | 120.6° | 120.8° |
| C11 | C12 | C13 | H14 | 120.6° | 120.7° |
| C11 | C12 | C13 | C14 | 90.9° | 79.9° |
| C12 | C11 | H2 | H3 | 117.1° | 118.6° |
| C12 | C11 | C10 | H11 | 158.4° | 39.7° |
| C12 | C11 | C10 | H12 | 83.3° | 160.3° |
| C11 | C12 | H13 | H14 | 118.2° | 118.6° |
| C11 | C12 | C13 | H15 | 29.9° | 39.8° |
| C11 | C12 | C13 | H16 | 148.2° | 160.3° |
| C10 | C9 | O3 | C8 | 125.5° | 122.9° |
| C10 | C9 | O3 | H9 | 117.3° | 118.5° |
| C10 | C9 | C8 | H9 | 118.0° | 120.8° |
| C10 | C9 | C8 | C14 | 71.7° | 41.8° |
| C10 | C9 | C8 | N3 | 159.6° | 79.1° |
| C10 | C9 | C8 | H1 | 44.7° | 162.6° |
| C9 | C10 | C11 | H2 | 158.5° | 40.8° |
| C9 | C10 | C11 | H3 | 83.4° | 159.3° |
| C10 | C9 | O3 | H10 | 180.0° | 57.1° |
| C9 | C10 | H11 | H12 | 117.4° | 120.5° |
| O3 | C9 | C8 | H9 | 118.1° | 118.6° |
| O3 | C9 | C8 | C14 | 52.2° | 162.4° |
| O3 | C9 | C8 | N3 | 76.5° | 41.5° |
| O3 | C9 | C8 | H1 | 168.6° | 76.8° |
| O3 | C9 | C10 | H11 | 85.3° | 95.2° |
| O3 | C9 | C10 | H12 | 156.3° | 25.5° |
| C9 | C8 | C14 | C13 | 51.2° | 41.7° |
| C9 | C8 | C14 | N3 | 128.1° | 120.9° |
| C9 | C8 | C14 | H1 | 116.5° | 120.7° |
| C9 | C8 | N3 | H1 | 114.5° | 118.3° |
| C9 | C8 | N3 | C7 | 52.6° | 57.4° |
| C9 | C8 | C14 | F2 | 73.6° | 79.1° |
| C9 | C8 | C14 | F1 | 168.8° | 162.5° |
| C9 | C8 | N3 | C6 | 125.9° | 122.6° |
| C8 | C9 | O3 | H10 | 54.4° | 180.0° |
| C8 | C9 | C10 | H11 | 150.7° | 25.5° |
| C8 | C9 | C10 | H12 | 32.4° | 146.1° |
| C12 | C13 | C14 | H15 | 120.9° | 119.7° |
| C12 | C13 | C14 | H16 | 120.9° | 119.8° |
| C12 | C13 | C14 | C8 | 71.6° | 94.1° |
| C12 | C13 | C14 | F2 | 54.3° | 26.7° |
| C12 | C13 | C14 | F1 | 170.1° | 145.1° |
| C13 | C12 | C11 | H2 | 80.2° | 58.9° |
| C13 | C12 | C11 | H3 | 161.7° | 177.4° |
| C13 | C12 | H13 | H14 | 118.2° | 118.5° |
| C12 | C13 | H15 | H16 | 117.3° | 120.5° |
| C13 | C14 | C8 | F2 | 124.8° | 120.8° |
| C13 | C14 | C8 | F1 | 117.7° | 120.8° |
| C13 | C14 | C8 | N3 | 179.3° | 162.6° |
| C13 | C14 | F2 | F1 | 115.5° | 118.5° |
| C13 | C14 | C8 | H1 | 65.3° | 79.1° |
| C14 | C13 | C12 | H13 | 148.5° | 159.2° |
| C14 | C13 | C12 | H14 | 29.6° | 40.8° |
| C14 | C13 | H15 | H16 | 117.3° | 120.5° |
| C14 | C8 | N3 | H1 | 115.0° | 118.4° |
| C14 | C8 | N3 | C7 | 77.9° | 65.9° |
| C8 | C14 | F2 | F1 | 117.9° | 118.5° |
| C14 | C8 | N3 | C6 | 103.6° | 114.1° |
| C14 | C8 | C9 | H9 | 170.2° | 79.0° |
| C8 | C14 | C13 | H15 | 49.3° | 25.6° |
| C8 | C14 | C13 | H16 | 167.5° | 146.1° |
| C8 | N3 | C7 | C6 | 178.6° | 180.0° |
| C8 | N3 | C7 | C4 | 175.9° | 180.0° |
| N3 | C8 | C14 | F2 | 54.5° | 41.8° |
| N3 | C8 | C14 | F1 | 63.0° | 76.6° |
| C8 | N3 | C6 | O2 | 1.7° | 0.0° |
| C8 | N3 | C6 | C5 | 176.3° | 180.0° |
| C8 | N3 | C7 | H7 | 57.3° | 60.8° |
| C8 | N3 | C7 | H8 | 65.5° | 60.8° |
| N3 | C8 | C9 | H9 | 41.6° | 160.1° |
| N3 | C7 | C4 | H7 | 118.6° | 119.2° |
| N3 | C7 | C4 | H8 | 118.6° | 119.2° |
| N3 | C7 | C4 | N2 | 176.5° | 180.0° |
| N3 | C7 | C4 | C5 | 3.9° | 0.0° |
| C7 | N3 | C6 | O2 | 177.0° | 180.0° |
| C7 | N3 | C6 | C5 | 5.0° | 0.0° |
| C7 | N3 | C8 | H1 | 167.1° | 175.7° |
| N3 | C7 | H7 | H8 | 124.0° | 121.6° |
| C4 | C7 | N3 | C6 | 5.5° | 0.0° |
| C7 | C4 | N2 | C5 | 179.6° | 179.9° |
| C7 | C4 | C5 | C6 | 1.3° | 0.0° |
| C7 | C4 | N2 | C3 | 179.7° | 180.0° |
| C7 | C4 | C5 | C2 | 179.4° | 180.0° |
| C4 | C7 | H7 | H8 | 124.0° | 121.6° |
| F2 | C14 | C8 | H1 | 170.0° | 160.2° |
| F2 | C14 | C13 | H15 | 175.2° | 146.4° |
| F2 | C14 | C13 | H16 | 66.6° | 93.1° |
| F1 | C14 | C8 | H1 | 52.4° | 41.7° |
| F1 | C14 | C13 | H15 | 69.0° | 95.2° |
| F1 | C14 | C13 | H16 | 49.3° | 25.3° |
| N3 | C6 | C5 | C4 | 2.2° | 0.0° |
| N3 | C6 | O2 | C5 | 177.6° | 180.0° |
| N3 | C6 | C5 | C2 | 175.6° | 180.0° |
| C6 | N3 | C8 | H1 | 11.4° | 4.3° |
| C6 | N3 | C7 | H7 | 124.1° | 119.2° |
| C6 | N3 | C7 | H8 | 113.1° | 119.2° |
| N2 | C4 | C5 | C6 | 179.1° | 180.0° |
| N2 | C4 | C5 | C2 | 1.0° | 0.0° |
| C4 | N2 | C3 | N4 | 179.7° | 180.0° |
| C4 | N2 | C3 | N1 | 0.2° | 0.0° |
| N2 | C4 | C7 | H7 | 57.9° | 60.8° |
| N2 | C4 | C7 | H8 | 64.9° | 60.9° |
| C4 | C5 | C6 | O2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C2 | 177.8° | 180.0° |
| C5 | C4 | N2 | C3 | 0.8° | 0.0° |
| C4 | C5 | C2 | N1 | 0.6° | 0.0° |
| C4 | C5 | C2 | O1 | 178.9° | 179.9° |
| C5 | C4 | C7 | H7 | 122.5° | 119.2° |
| C5 | C4 | C7 | H8 | 114.7° | 119.2° |
| O2 | C6 | C5 | C2 | 2.3° | 0.0° |
| C6 | C5 | C2 | N1 | 178.2° | 179.9° |
| C6 | C5 | C2 | O1 | 1.3° | 0.1° |
| N2 | C3 | N4 | N1 | 179.9° | 180.0° |
| N2 | C3 | N1 | C2 | 0.2° | 0.1° |
| N2 | C3 | N4 | H17 | 0.0° | 180.0° |
| N2 | C3 | N4 | H18 | 120.0° | 0.1° |
| C5 | C2 | N1 | C3 | 0.0° | 0.1° |
| C5 | C2 | N1 | O1 | 179.5° | 179.9° |
| C5 | C2 | O1 | C1 | 153.5° | 180.0° |
| N4 | C3 | N1 | C2 | 179.9° | 179.9° |
| C3 | N4 | H17 | H18 | 120.0° | 179.9° |
| C3 | N1 | C2 | O1 | 179.4° | 180.0° |
| N1 | C3 | N4 | H17 | 179.9° | 0.0° |
| N1 | C3 | N4 | H18 | 60.1° | 179.9° |
| N1 | C2 | O1 | C1 | 27.1° | 0.1° |
| C2 | O1 | C1 | H4 | 180.0° | 180.0° |
| C2 | O1 | C1 | H5 | 60.0° | 59.9° |
| C2 | O1 | C1 | H6 | 60.0° | 60.0° |
| O1 | C1 | H4 | H5 | 120.0° | 120.0° |
| O1 | C1 | H4 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H6 | 120.0° | 119.9° |
| H1 | C8 | C9 | H9 | 73.3° | 41.8° |
| H2 | C11 | C10 | H11 | 80.6° | 160.5° |
| H2 | C11 | C10 | H12 | 37.7° | 78.9° |
| H2 | C11 | C12 | H13 | 40.4° | 62.0° |
| H2 | C11 | C12 | H14 | 159.2° | 179.5° |
| H3 | C11 | C10 | H11 | 37.5° | 81.1° |
| H3 | C11 | C10 | H12 | 155.8° | 39.6° |
| H3 | C11 | C12 | H13 | 77.7° | 56.5° |
| H3 | C11 | C12 | H14 | 41.1° | 61.9° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H9 | C9 | O3 | H10 | 62.7° | 61.4° |
| H9 | C9 | C10 | H11 | 32.8° | 146.3° |
| H9 | C9 | C10 | H12 | 85.5° | 93.0° |
| H13 | C12 | C13 | H15 | 90.7° | 81.0° |
| H13 | C12 | C13 | H16 | 27.6° | 39.4° |
| H14 | C12 | C13 | H15 | 150.5° | 160.5° |
| H14 | C12 | C13 | H16 | 91.2° | 79.0° |
