3DK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C27 | sing | 1.35Å | 1.35Å | |
| N7 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| N7 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.34Å | Aromatic |
| C16 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N17 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.49Å | 1.49Å | |
| C9 | C5 | sing | 1.47Å | 1.47Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.49Å | 1.50Å | |
| N18 | C19 | doub | 1.31Å | 1.36Å | Aromatic |
| C24 | F29 | sing | 1.35Å | 1.35Å | |
| C11 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.35Å | Aromatic |
| N14 | N13 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C20 | sing | 1.47Å | 1.49Å | |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C27 | C26 | 119.3° | 120.0° |
| F28 | C27 | C22 | 120.3° | 120.0° |
| C8 | N7 | C4 | 112.3° | 110.2° |
| N7 | C8 | C9 | 105.6° | 109.8° |
| N7 | C8 | H8 | 127.2° | 125.1° |
| C8 | N7 | H9 | 123.9° | 124.9° |
| N7 | C4 | N3 | 132.1° | 132.8° |
| N7 | C4 | C5 | 109.1° | 107.2° |
| C4 | N7 | H9 | 123.9° | 124.9° |
| C8 | C9 | C10 | 122.8° | 126.7° |
| C8 | C9 | C5 | 109.9° | 106.6° |
| C9 | C8 | H8 | 127.2° | 125.1° |
| N17 | C16 | C10 | 102.9° | 107.6° |
| C16 | N17 | C21 | 133.6° | 125.9° |
| C16 | N17 | N18 | 111.5° | 108.1° |
| N17 | C16 | H6 | 128.5° | 126.2° |
| C16 | C10 | C9 | 123.2° | 126.2° |
| C16 | C10 | C19 | 113.6° | 107.6° |
| C10 | C16 | H6 | 128.6° | 126.2° |
| C26 | C27 | C22 | 120.3° | 120.0° |
| C27 | C26 | C25 | 120.1° | 119.9° |
| C27 | C26 | H3 | 120.0° | 120.0° |
| C27 | C22 | C21 | 121.3° | 120.0° |
| C27 | C22 | C23 | 119.4° | 120.0° |
| N3 | C4 | C5 | 118.8° | 120.0° |
| C4 | N3 | C2 | 121.2° | 121.9° |
| C4 | C5 | C9 | 103.2° | 106.2° |
| C4 | C5 | C6 | 121.9° | 119.7° |
| N17 | C21 | C22 | 114.9° | 109.5° |
| C21 | N17 | N18 | 114.8° | 125.9° |
| N17 | C21 | H4 | 108.1° | 109.5° |
| N17 | C21 | H5 | 108.1° | 109.5° |
| C21 | C22 | C23 | 119.3° | 120.0° |
| C22 | C21 | H4 | 108.1° | 109.5° |
| C22 | C21 | H5 | 108.1° | 109.5° |
| C10 | C9 | C5 | 127.3° | 126.6° |
| C9 | C10 | C19 | 123.2° | 126.2° |
| C9 | C5 | C6 | 134.8° | 134.1° |
| N3 | C2 | C1 | 121.3° | 121.4° |
| N3 | C2 | H10 | 119.4° | 119.3° |
| C26 | C25 | C24 | 119.7° | 120.1° |
| C26 | C25 | H2 | 120.1° | 119.9° |
| C25 | C26 | H3 | 119.9° | 120.0° |
| N17 | N18 | C19 | 107.4° | 108.5° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H1 | 119.8° | 120.0° |
| C10 | C19 | N18 | 104.6° | 108.1° |
| C10 | C19 | H7 | 127.7° | 126.0° |
| C5 | C6 | C1 | 117.7° | 118.0° |
| C5 | C6 | H11 | 121.1° | 121.0° |
| C2 | C1 | C6 | 119.1° | 119.1° |
| C2 | C1 | C11 | 120.1° | 120.5° |
| C1 | C2 | H10 | 119.4° | 119.2° |
| C25 | C24 | C23 | 120.1° | 120.0° |
| C25 | C24 | F29 | 120.1° | 120.0° |
| C24 | C25 | H2 | 120.2° | 120.0° |
| C23 | C24 | F29 | 119.9° | 120.0° |
| C24 | C23 | H1 | 119.8° | 120.0° |
| C6 | C1 | C11 | 120.8° | 120.5° |
| C1 | C6 | H11 | 121.1° | 121.0° |
| C1 | C11 | C15 | 126.0° | 126.2° |
| C1 | C11 | C12 | 126.4° | 126.2° |
| N18 | C19 | H7 | 127.7° | 125.9° |
| C15 | C11 | C12 | 107.7° | 107.6° |
| C11 | C15 | N14 | 106.6° | 107.6° |
| C11 | C15 | H12 | 126.7° | 126.2° |
| C11 | C12 | N13 | 108.7° | 108.1° |
| C11 | C12 | H16 | 125.6° | 125.9° |
| C15 | N14 | N13 | 111.1° | 108.2° |
| C15 | N14 | C20 | 133.0° | 126.0° |
| N14 | C15 | H12 | 126.7° | 126.2° |
| C12 | N13 | N14 | 105.9° | 108.5° |
| N13 | C12 | H16 | 125.7° | 126.0° |
| N13 | N14 | C20 | 115.9° | 125.9° |
| N14 | C20 | H13 | 109.5° | 109.4° |
| N14 | C20 | H14 | 109.5° | 109.5° |
| N14 | C20 | H15 | 109.4° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C27 | C26 | C22 | 179.6° | 179.8° |
| F28 | C27 | C22 | C21 | 1.3° | 0.1° |
| F28 | C27 | C26 | C25 | 179.8° | 180.0° |
| F28 | C27 | C22 | C23 | 179.4° | 180.0° |
| F28 | C27 | C26 | H3 | 0.2° | 0.1° |
| C8 | N7 | C4 | H9 | 180.0° | 180.0° |
| N7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C4 | N3 | 179.9° | 180.0° |
| C8 | N7 | C4 | C5 | 0.0° | 0.3° |
| N7 | C8 | C9 | C10 | 179.8° | 180.0° |
| N7 | C8 | C9 | C5 | 0.2° | 0.2° |
| C4 | N7 | C8 | C9 | 0.1° | 0.0° |
| N7 | C4 | N3 | C5 | 179.9° | 179.7° |
| N7 | C4 | C5 | C9 | 0.1° | 0.4° |
| N7 | C4 | N3 | C2 | 179.9° | 179.9° |
| N7 | C4 | C5 | C6 | 179.9° | 179.7° |
| C4 | N7 | C8 | H8 | 179.8° | 179.9° |
| C8 | C9 | C10 | C16 | 35.1° | 49.7° |
| C8 | C9 | C5 | C4 | 0.2° | 0.4° |
| C8 | C9 | C10 | C5 | 179.5° | 179.7° |
| C8 | C9 | C10 | C19 | 143.5° | 130.4° |
| C8 | C9 | C5 | C6 | 180.0° | 179.8° |
| C9 | C8 | N7 | H9 | 179.9° | 180.0° |
| N17 | C16 | C10 | H6 | 180.0° | 180.0° |
| C16 | N17 | C21 | N18 | 177.6° | 179.7° |
| C16 | N17 | C21 | C22 | 96.0° | 125.3° |
| N17 | C16 | C10 | C9 | 178.7° | 179.9° |
| N17 | C16 | C10 | C19 | 0.0° | 0.1° |
| C16 | N17 | N18 | C19 | 0.8° | 0.3° |
| C16 | N17 | C21 | H4 | 143.2° | 5.3° |
| C16 | N17 | C21 | H5 | 24.7° | 114.7° |
| C10 | C16 | N17 | C21 | 178.2° | 180.0° |
| C16 | C10 | C9 | C19 | 178.5° | 179.9° |
| C16 | C10 | C9 | C5 | 145.4° | 130.0° |
| C10 | C16 | N17 | N18 | 0.5° | 0.3° |
| C16 | C10 | C19 | N18 | 0.5° | 0.0° |
| C16 | C10 | C19 | H7 | 179.5° | 179.8° |
| C26 | C27 | C22 | C21 | 179.1° | 180.0° |
| C27 | C26 | C25 | H3 | 180.0° | 180.0° |
| C26 | C27 | C22 | C23 | 1.0° | 0.2° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | H2 | 179.9° | 179.9° |
| C27 | C22 | C21 | N17 | 63.5° | 85.0° |
| C27 | C22 | C21 | C23 | 178.1° | 179.9° |
| C22 | C27 | C26 | C25 | 0.6° | 0.2° |
| C27 | C22 | C23 | C24 | 1.1° | 0.1° |
| C27 | C22 | C23 | H1 | 179.0° | 179.9° |
| C22 | C27 | C26 | H3 | 179.4° | 179.8° |
| C27 | C22 | C21 | H4 | 175.7° | 155.0° |
| C27 | C22 | C21 | H5 | 57.3° | 34.9° |
| N3 | C4 | C5 | C9 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | N3 | C2 | C1 | 0.3° | 0.1° |
| N3 | C4 | N7 | H9 | 0.1° | 0.0° |
| C4 | N3 | C2 | H10 | 179.8° | 180.0° |
| C4 | C5 | C9 | C10 | 179.7° | 179.9° |
| C4 | C5 | C9 | C6 | 179.8° | 179.8° |
| C5 | C4 | N3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C5 | C4 | N7 | H9 | 180.0° | 179.8° |
| C4 | C5 | C6 | H11 | 179.9° | 179.9° |
| N17 | C21 | C22 | H4 | 120.8° | 120.0° |
| N17 | C21 | C22 | H5 | 120.8° | 120.0° |
| N17 | C21 | C22 | C23 | 118.5° | 94.8° |
| C21 | N17 | N18 | C19 | 179.0° | 180.0° |
| N17 | C21 | H4 | H5 | 117.6° | 120.0° |
| C21 | N17 | C16 | H6 | 1.8° | 0.0° |
| C22 | C21 | N17 | N18 | 86.3° | 55.0° |
| C21 | C22 | C23 | C24 | 179.2° | 179.8° |
| C21 | C22 | C23 | H1 | 0.9° | 0.2° |
| C22 | C21 | H4 | H5 | 117.5° | 120.0° |
| C10 | C9 | C5 | C6 | 0.5° | 0.1° |
| C9 | C10 | C19 | N18 | 179.2° | 179.9° |
| C9 | C10 | C16 | H6 | 1.3° | 0.0° |
| C9 | C10 | C19 | H7 | 0.8° | 0.2° |
| C10 | C9 | C8 | H8 | 0.2° | 0.1° |
| C5 | C9 | C10 | C19 | 36.0° | 49.9° |
| C9 | C5 | C6 | C1 | 179.9° | 179.3° |
| C5 | C9 | C8 | H8 | 179.8° | 179.8° |
| C9 | C5 | C6 | H11 | 0.2° | 0.0° |
| N3 | C2 | C1 | H10 | 180.0° | 179.9° |
| N3 | C2 | C1 | C6 | 0.2° | 0.6° |
| N3 | C2 | C1 | C11 | 180.0° | 179.9° |
| C26 | C25 | C24 | H2 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.2° | 0.3° |
| C26 | C25 | C24 | F29 | 179.9° | 180.0° |
| N17 | N18 | C19 | C10 | 0.8° | 0.2° |
| N18 | N17 | C21 | H4 | 34.5° | 175.0° |
| N18 | N17 | C21 | H5 | 152.9° | 65.0° |
| N18 | N17 | C16 | H6 | 179.5° | 179.8° |
| N17 | N18 | C19 | H7 | 179.2° | 179.9° |
| C22 | C23 | C24 | C25 | 0.6° | 0.3° |
| C22 | C23 | C24 | H1 | 180.0° | 180.0° |
| C22 | C23 | C24 | F29 | 179.7° | 180.0° |
| C23 | C22 | C21 | H4 | 2.3° | 25.2° |
| C23 | C22 | C21 | H5 | 120.7° | 145.2° |
| C10 | C19 | N18 | H7 | 180.0° | 179.7° |
| C19 | C10 | C16 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.8° |
| C5 | C6 | C1 | H11 | 180.0° | 179.3° |
| C5 | C6 | C1 | C11 | 179.9° | 179.7° |
| C2 | C1 | C6 | C11 | 179.7° | 179.4° |
| C2 | C1 | C11 | C15 | 9.8° | 0.0° |
| C2 | C1 | C11 | C12 | 170.6° | 179.7° |
| C2 | C1 | C6 | H11 | 179.9° | 179.8° |
| C25 | C24 | C23 | F29 | 179.7° | 179.7° |
| C25 | C24 | C23 | H1 | 179.4° | 179.7° |
| C24 | C25 | C26 | H3 | 179.9° | 180.0° |
| C23 | C24 | C25 | H2 | 179.8° | 179.7° |
| C6 | C1 | C11 | C15 | 170.0° | 179.4° |
| C6 | C1 | C11 | C12 | 9.7° | 0.2° |
| C6 | C1 | C2 | H10 | 179.8° | 179.4° |
| C1 | C11 | C15 | C12 | 179.7° | 179.7° |
| C1 | C11 | C15 | N14 | 179.9° | 180.0° |
| C1 | C11 | C12 | N13 | 179.9° | 179.9° |
| C11 | C1 | C2 | H10 | 0.1° | 0.0° |
| C11 | C1 | C6 | H11 | 0.2° | 0.4° |
| C1 | C11 | C15 | H12 | 0.1° | 0.0° |
| C1 | C11 | C12 | H16 | 0.1° | 0.0° |
| F29 | C24 | C23 | H1 | 0.3° | 0.0° |
| F29 | C24 | C25 | H2 | 0.1° | 0.1° |
| C11 | C15 | N14 | H12 | 180.0° | 180.0° |
| C15 | C11 | C12 | N13 | 0.1° | 0.4° |
| C11 | C15 | N14 | N13 | 0.1° | 0.0° |
| C11 | C15 | N14 | C20 | 179.8° | 180.0° |
| C15 | C11 | C12 | H16 | 179.9° | 179.7° |
| C12 | C11 | C15 | N14 | 0.1° | 0.3° |
| C11 | C12 | N13 | H16 | 180.0° | 179.8° |
| C11 | C12 | N13 | N14 | 0.1° | 0.4° |
| C12 | C11 | C15 | H12 | 179.9° | 179.7° |
| C15 | N14 | N13 | C12 | 0.0° | 0.2° |
| C15 | N14 | N13 | C20 | 179.9° | 180.0° |
| C15 | N14 | C20 | H13 | 179.9° | 90.0° |
| C15 | N14 | C20 | H14 | 59.9° | 150.0° |
| C15 | N14 | C20 | H15 | 60.1° | 30.0° |
| C12 | N13 | N14 | C20 | 179.9° | 179.7° |
| N13 | N14 | C15 | H12 | 179.9° | 180.0° |
| N13 | N14 | C20 | H13 | 0.0° | 90.0° |
| N13 | N14 | C20 | H14 | 120.0° | 30.0° |
| N13 | N14 | C20 | H15 | 120.0° | 150.0° |
| N14 | N13 | C12 | H16 | 179.9° | 179.8° |
| C20 | N14 | C15 | H12 | 0.2° | 0.0° |
| N14 | C20 | H13 | H14 | 120.0° | 120.0° |
| N14 | C20 | H13 | H15 | 120.0° | 119.9° |
| N14 | C20 | H14 | H15 | 120.0° | 119.9° |
| H2 | C25 | C26 | H3 | 0.1° | 0.0° |
| H8 | C8 | N7 | H9 | 0.1° | 0.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.1° |
