VBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| C14 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.51Å | 1.56Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | N3 | sing | 1.46Å | 1.48Å | |
| C8 | C10 | doub | 1.35Å | 1.39Å | |
| C8 | C16 | sing | 1.43Å | 1.43Å | |
| C10 | C17 | sing | 1.51Å | 1.53Å | |
| C10 | N4 | sing | 1.39Å | 1.42Å | |
| C16 | N35 | trip | 1.14Å | 1.14Å | |
| N3 | N6 | sing | 1.39Å | 1.25Å | |
| N3 | C1 | sing | 1.38Å | 1.39Å | |
| N6 | C5 | sing | 1.38Å | 1.34Å | |
| C5 | N7 | doub | 1.33Å | 1.34Å | |
| C5 | N2 | sing | 1.34Å | 1.34Å | |
| N7 | C31 | sing | 1.34Å | 1.36Å | |
| C31 | O32 | doub | 1.22Å | 1.24Å | |
| C31 | O33 | sing | 1.35Å | 1.35Å | |
| O33 | C34 | sing | 1.43Å | 1.47Å | |
| N2 | C1 | doub | 1.30Å | 1.32Å | |
| C1 | N4 | sing | 1.38Å | 1.38Å | |
| N4 | C21 | sing | 1.40Å | 1.44Å | |
| C21 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | F29 | sing | 1.40Å | 1.30Å | |
| C27 | F30 | sing | 1.40Å | 1.34Å | |
| C27 | F28 | sing | 1.40Å | 1.29Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C15 | C11 | 122.8° | 120.2° |
| C15 | C12 | C13 | 118.1° | 119.8° |
| C12 | C15 | H15 | 118.6° | 119.9° |
| C15 | C12 | H12 | 120.9° | 120.1° |
| C15 | C11 | C18 | 117.6° | 120.3° |
| C15 | C11 | C9 | 123.0° | 119.8° |
| C11 | C15 | H15 | 118.6° | 119.9° |
| C12 | C13 | C19 | 119.5° | 120.1° |
| C12 | C13 | C14 | 120.0° | 119.7° |
| C13 | C12 | H12 | 120.9° | 120.1° |
| C19 | C13 | C14 | 120.5° | 120.1° |
| C13 | C19 | N20 | 176.8° | 179.9° |
| C13 | C14 | C18 | 120.8° | 119.9° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C14 | C18 | C11 | 120.7° | 120.1° |
| C18 | C14 | H14 | 119.6° | 120.0° |
| C14 | C18 | H18 | 119.7° | 119.9° |
| C18 | C11 | C9 | 119.4° | 119.9° |
| C11 | C18 | H18 | 119.7° | 120.0° |
| C11 | C9 | C8 | 109.9° | 109.8° |
| C11 | C9 | N3 | 99.4° | 109.8° |
| C11 | C9 | H9 | 111.0° | 109.8° |
| C8 | C9 | N3 | 112.2° | 107.5° |
| C9 | C8 | C10 | 122.1° | 120.7° |
| C9 | C8 | C16 | 114.5° | 119.6° |
| C8 | C9 | H9 | 111.7° | 109.9° |
| C9 | N3 | N6 | 129.0° | 131.6° |
| C9 | N3 | C1 | 121.0° | 121.5° |
| N3 | C9 | H9 | 112.1° | 109.9° |
| C10 | C8 | C16 | 123.4° | 119.7° |
| C8 | C10 | C17 | 120.5° | 119.8° |
| C8 | C10 | N4 | 121.2° | 120.4° |
| C8 | C16 | N35 | 177.5° | 180.0° |
| C17 | C10 | N4 | 118.3° | 119.8° |
| C10 | C17 | H171 | 109.5° | 109.5° |
| C10 | C17 | H172 | 109.5° | 109.5° |
| C10 | C17 | H173 | 109.4° | 109.4° |
| C10 | N4 | C1 | 118.5° | 115.4° |
| C10 | N4 | C21 | 123.6° | 122.3° |
| N6 | N3 | C1 | 109.4° | 106.9° |
| N3 | N6 | C5 | 107.5° | 105.9° |
| N3 | N6 | H6 | 126.3° | 127.1° |
| N3 | C1 | N2 | 107.0° | 108.8° |
| N3 | C1 | N4 | 123.2° | 119.6° |
| N6 | C5 | N7 | 128.7° | 125.8° |
| N6 | C5 | N2 | 110.1° | 108.3° |
| C5 | N6 | H6 | 126.2° | 127.0° |
| N7 | C5 | N2 | 121.2° | 125.9° |
| C5 | N7 | C31 | 125.4° | 120.0° |
| C5 | N2 | C1 | 105.7° | 110.1° |
| N7 | C31 | O32 | 125.5° | 120.0° |
| N7 | C31 | O33 | 114.3° | 120.0° |
| O32 | C31 | O33 | 120.1° | 120.0° |
| C31 | O33 | C34 | 115.4° | 117.0° |
| O33 | C34 | H341 | 109.5° | 109.5° |
| O33 | C34 | H342 | 109.5° | 109.5° |
| O33 | C34 | H343 | 109.5° | 109.4° |
| N2 | C1 | N4 | 128.6° | 131.6° |
| C1 | N4 | C21 | 117.8° | 122.3° |
| N4 | C21 | C26 | 113.1° | 120.1° |
| N4 | C21 | C22 | 129.3° | 120.0° |
| C26 | C21 | C22 | 117.5° | 119.9° |
| C21 | C26 | C25 | 121.8° | 119.9° |
| C21 | C26 | H26 | 119.1° | 120.1° |
| C21 | C22 | C23 | 121.3° | 119.9° |
| C21 | C22 | H22 | 119.3° | 120.1° |
| C26 | C25 | C24 | 119.3° | 120.1° |
| C26 | C25 | C27 | 121.4° | 120.0° |
| C25 | C26 | H26 | 119.1° | 120.0° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | H23 | 119.6° | 119.9° |
| C23 | C24 | C25 | 119.1° | 120.2° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | H24 | 120.4° | 119.9° |
| C24 | C25 | C27 | 119.3° | 120.0° |
| C25 | C24 | H24 | 120.5° | 119.9° |
| C25 | C27 | F29 | 107.1° | 109.4° |
| C25 | C27 | F30 | 113.9° | 109.5° |
| C25 | C27 | F28 | 110.1° | 109.5° |
| F29 | C27 | F30 | 107.4° | 109.5° |
| F29 | C27 | F28 | 106.8° | 109.5° |
| F30 | C27 | F28 | 111.2° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.5° |
| H342 | C34 | H343 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C15 | C11 | H15 | 180.0° | 179.7° |
| C15 | C12 | C13 | H12 | 180.0° | 179.9° |
| C15 | C12 | C13 | C19 | 178.7° | 180.0° |
| C15 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C15 | C11 | C18 | 0.6° | 0.1° |
| C12 | C15 | C11 | C9 | 177.6° | 180.0° |
| C11 | C15 | C12 | C13 | 0.0° | 0.0° |
| C15 | C11 | C18 | C14 | 1.6° | 0.1° |
| C15 | C11 | C18 | C9 | 178.3° | 179.9° |
| C15 | C11 | C9 | C8 | 59.6° | 100.0° |
| C15 | C11 | C9 | N3 | 58.2° | 141.9° |
| C11 | C15 | C12 | H12 | 179.9° | 180.0° |
| C15 | C11 | C18 | H18 | 178.4° | 180.0° |
| C15 | C11 | C9 | H9 | 176.3° | 20.9° |
| C12 | C13 | C19 | C14 | 178.3° | 180.0° |
| C12 | C13 | C19 | N20 | 2.4° | 12.2° |
| C12 | C13 | C14 | C18 | 1.3° | 0.0° |
| C13 | C12 | C15 | H15 | 179.9° | 179.7° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C19 | C13 | C14 | C18 | 179.6° | 179.9° |
| C19 | C13 | C12 | H12 | 1.3° | 0.1° |
| C19 | C13 | C14 | H14 | 0.4° | 0.0° |
| C14 | C13 | C19 | N20 | 176.0° | 167.9° |
| C13 | C14 | C18 | H14 | 180.0° | 180.0° |
| C13 | C14 | C18 | C11 | 1.9° | 0.0° |
| C14 | C13 | C12 | H12 | 179.6° | 179.9° |
| C13 | C14 | C18 | H18 | 178.0° | 180.0° |
| C14 | C18 | C11 | H18 | 180.0° | 180.0° |
| C14 | C18 | C11 | C9 | 176.7° | 180.0° |
| C18 | C11 | C9 | C8 | 122.2° | 80.0° |
| C18 | C11 | C9 | N3 | 120.0° | 38.0° |
| C18 | C11 | C15 | H15 | 179.3° | 179.8° |
| C11 | C18 | C14 | H14 | 178.1° | 180.0° |
| C18 | C11 | C9 | H9 | 1.9° | 159.0° |
| C11 | C9 | C8 | N3 | 109.6° | 119.5° |
| C11 | C9 | C8 | H9 | 123.6° | 120.9° |
| C11 | C9 | N3 | H9 | 117.3° | 121.0° |
| C11 | C9 | C8 | C10 | 99.7° | 90.2° |
| C11 | C9 | C8 | C16 | 79.8° | 89.8° |
| C11 | C9 | N3 | N6 | 69.8° | 89.9° |
| C11 | C9 | N3 | C1 | 100.5° | 89.8° |
| C9 | C11 | C15 | H15 | 2.4° | 0.3° |
| C9 | C11 | C18 | H18 | 3.3° | 0.0° |
| C8 | C9 | N3 | H9 | 126.6° | 119.6° |
| C9 | C8 | C10 | C16 | 179.5° | 180.0° |
| C9 | C8 | C10 | C17 | 179.0° | 179.3° |
| C9 | C8 | C10 | N4 | 0.4° | 0.8° |
| C9 | C8 | C16 | N35 | 171.5° | 97.1° |
| C8 | C9 | N3 | N6 | 174.1° | 150.6° |
| C8 | C9 | N3 | C1 | 15.6° | 29.7° |
| N3 | C9 | C8 | C10 | 9.8° | 29.3° |
| N3 | C9 | C8 | C16 | 170.7° | 150.7° |
| C9 | N3 | N6 | C1 | 171.2° | 179.7° |
| C9 | N3 | N6 | C5 | 176.0° | 178.7° |
| C9 | N3 | C1 | N2 | 178.5° | 178.7° |
| C9 | N3 | C1 | N4 | 12.7° | 1.8° |
| C9 | N3 | N6 | H6 | 4.0° | 1.4° |
| C8 | C10 | C17 | N4 | 179.4° | 180.0° |
| C10 | C8 | C16 | N35 | 8.0° | 82.9° |
| C8 | C10 | N4 | C1 | 4.2° | 30.5° |
| C8 | C10 | N4 | C21 | 175.6° | 149.5° |
| C10 | C8 | C9 | H9 | 136.6° | 148.9° |
| C8 | C10 | C17 | H171 | 180.0° | 5.1° |
| C8 | C10 | C17 | H172 | 60.0° | 114.9° |
| C8 | C10 | C17 | H173 | 60.0° | 125.1° |
| C16 | C8 | C10 | C17 | 0.5° | 0.8° |
| C16 | C8 | C10 | N4 | 179.9° | 179.2° |
| C16 | C8 | C9 | H9 | 43.9° | 31.1° |
| C17 | C10 | N4 | C1 | 176.4° | 149.5° |
| C17 | C10 | N4 | C21 | 3.8° | 30.5° |
| C10 | C17 | H171 | H172 | 120.0° | 120.1° |
| C10 | C17 | H171 | H173 | 120.0° | 120.0° |
| C10 | C17 | H172 | H173 | 120.0° | 120.0° |
| C10 | N4 | C1 | N3 | 2.0° | 30.1° |
| C10 | N4 | C1 | N2 | 168.2° | 149.2° |
| C10 | N4 | C1 | C21 | 179.8° | 180.0° |
| C10 | N4 | C21 | C26 | 79.7° | 113.3° |
| C10 | N4 | C21 | C22 | 99.2° | 67.0° |
| N4 | C10 | C17 | H171 | 0.6° | 174.9° |
| N4 | C10 | C17 | H172 | 119.4° | 65.0° |
| N4 | C10 | C17 | H173 | 120.6° | 54.9° |
| N3 | N6 | C5 | H6 | 180.0° | 179.9° |
| N3 | N6 | C5 | N7 | 179.8° | 179.2° |
| N3 | N6 | C5 | N2 | 1.5° | 0.7° |
| N6 | N3 | C1 | N2 | 6.5° | 1.0° |
| N6 | N3 | C1 | N4 | 175.3° | 178.5° |
| N6 | N3 | C9 | H9 | 47.5° | 31.1° |
| C1 | N3 | N6 | C5 | 4.8° | 1.0° |
| N3 | C1 | N2 | C5 | 5.3° | 0.5° |
| N3 | C1 | N2 | N4 | 168.0° | 179.4° |
| N3 | C1 | N4 | C21 | 178.3° | 149.9° |
| C1 | N3 | C9 | H9 | 142.3° | 149.3° |
| C1 | N3 | N6 | H6 | 175.2° | 178.9° |
| N6 | C5 | N7 | N2 | 178.1° | 179.9° |
| N6 | C5 | N7 | C31 | 7.3° | 0.1° |
| N6 | C5 | N2 | C1 | 2.6° | 0.1° |
| C5 | N7 | C31 | O32 | 3.8° | 0.0° |
| C5 | N7 | C31 | O33 | 179.3° | 180.0° |
| N7 | C5 | N2 | C1 | 175.8° | 179.8° |
| N7 | C5 | N6 | H6 | 0.2° | 0.9° |
| N2 | C5 | N7 | C31 | 170.9° | 180.0° |
| C5 | N2 | C1 | N4 | 173.3° | 178.8° |
| N2 | C5 | N6 | H6 | 178.6° | 179.2° |
| N7 | C31 | O32 | O33 | 176.7° | 180.0° |
| N7 | C31 | O33 | C34 | 157.1° | 180.0° |
| O32 | C31 | O33 | C34 | 25.9° | 0.0° |
| C31 | O33 | C34 | H341 | 180.0° | 180.0° |
| C31 | O33 | C34 | H342 | 60.0° | 60.0° |
| C31 | O33 | C34 | H343 | 60.0° | 60.0° |
| O33 | C34 | H341 | H342 | 120.0° | 120.0° |
| O33 | C34 | H341 | H343 | 120.0° | 119.9° |
| O33 | C34 | H342 | H343 | 120.0° | 120.0° |
| N2 | C1 | N4 | C21 | 12.0° | 30.8° |
| C1 | N4 | C21 | C26 | 100.0° | 66.7° |
| C1 | N4 | C21 | C22 | 81.1° | 113.1° |
| N4 | C21 | C26 | C22 | 179.0° | 179.8° |
| N4 | C21 | C26 | C25 | 178.8° | 180.0° |
| N4 | C21 | C22 | C23 | 179.4° | 180.0° |
| N4 | C21 | C26 | H26 | 1.2° | 0.0° |
| N4 | C21 | C22 | H22 | 0.6° | 0.0° |
| C21 | C26 | C25 | H26 | 180.0° | 180.0° |
| C26 | C21 | C22 | C23 | 0.5° | 0.2° |
| C21 | C26 | C25 | C24 | 3.9° | 0.1° |
| C21 | C26 | C25 | C27 | 177.8° | 180.0° |
| C26 | C21 | C22 | H22 | 179.5° | 179.8° |
| C22 | C21 | C26 | C25 | 2.2° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | C21 | C26 | H26 | 177.8° | 179.8° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C26 | C25 | C24 | C23 | 3.8° | 0.3° |
| C26 | C25 | C24 | C27 | 178.3° | 179.9° |
| C26 | C25 | C27 | F29 | 101.9° | 90.1° |
| C26 | C25 | C27 | F30 | 16.6° | 150.0° |
| C26 | C25 | C27 | F28 | 142.3° | 29.9° |
| C26 | C25 | C24 | H24 | 176.1° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.2° | 0.3° |
| C22 | C23 | C24 | H24 | 177.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | C27 | 177.9° | 179.8° |
| C24 | C23 | C22 | H22 | 179.5° | 180.0° |
| C24 | C25 | C27 | F29 | 79.8° | 90.0° |
| C24 | C25 | C27 | F30 | 161.6° | 30.0° |
| C24 | C25 | C27 | F28 | 36.0° | 150.0° |
| C24 | C25 | C26 | H26 | 176.1° | 180.0° |
| C25 | C24 | C23 | H23 | 177.8° | 179.7° |
| C25 | C27 | F29 | F30 | 122.7° | 120.0° |
| C25 | C27 | F29 | F28 | 118.0° | 120.0° |
| C25 | C27 | F30 | F28 | 125.1° | 120.0° |
| C27 | C25 | C26 | H26 | 2.1° | 0.1° |
| C27 | C25 | C24 | H24 | 2.2° | 0.0° |
| F29 | C27 | F30 | F28 | 116.5° | 120.0° |
| H15 | C15 | C12 | H12 | 0.1° | 0.3° |
| H14 | C14 | C18 | H18 | 2.0° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H341 | C34 | H342 | H343 | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 0.5° | 0.0° |
| H23 | C23 | C24 | H24 | 2.3° | 0.1° |
