AUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C9 | doub | 1.40Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | P | sing | 1.83Å | 1.80Å | Aromatic |
| C7 | C36 | sing | 1.48Å | 1.48Å | Aromatic |
| P | C9 | sing | 1.83Å | 1.84Å | Aromatic |
| P | C27 | sing | 1.81Å | 1.83Å | Aromatic |
| C9 | C19 | sing | 1.48Å | 1.51Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.38Å | Aromatic |
| N14 | C19 | doub | 1.33Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N35 | C36 | doub | 1.33Å | 1.39Å | Aromatic |
| N35 | C40 | sing | 1.32Å | 1.37Å | Aromatic |
| C36 | C37 | sing | 1.40Å | 1.43Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.39Å | 1.42Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.41Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 122.7° |
| C2 | C1 | C7 | 114.3° | 119.1° |
| C1 | C2 | C3 | 120.9° | 122.8° |
| C1 | C2 | C9 | 114.2° | 119.2° |
| C6 | C1 | C7 | 125.4° | 118.1° |
| C1 | C6 | C5 | 114.1° | 109.2° |
| C1 | C6 | H61 | 106.9° | 109.5° |
| C1 | C6 | H62 | 107.9° | 109.5° |
| C1 | C7 | P | 112.0° | 102.2° |
| C1 | C7 | C36 | 132.0° | 128.9° |
| C3 | C2 | C9 | 124.9° | 118.1° |
| C2 | C3 | C4 | 117.6° | 109.2° |
| C2 | C3 | H31 | 104.9° | 109.5° |
| C2 | C3 | H32 | 106.9° | 109.5° |
| C2 | C9 | P | 110.8° | 102.2° |
| C2 | C9 | C19 | 129.9° | 128.9° |
| C4 | C3 | H31 | 105.0° | 109.5° |
| C4 | C3 | H32 | 106.8° | 109.5° |
| C3 | C4 | C5 | 113.6° | 108.8° |
| C3 | C4 | H41 | 107.1° | 109.6° |
| C3 | C4 | H42 | 108.1° | 109.5° |
| H31 | C3 | H32 | 116.1° | 109.6° |
| C5 | C4 | H41 | 107.2° | 109.6° |
| C5 | C4 | H42 | 108.1° | 109.6° |
| C4 | C5 | C6 | 111.8° | 108.8° |
| C4 | C5 | H51 | 108.1° | 109.6° |
| C4 | C5 | H52 | 108.7° | 109.6° |
| H41 | C4 | H42 | 112.8° | 109.7° |
| C6 | C5 | H51 | 108.2° | 109.6° |
| C6 | C5 | H52 | 108.7° | 109.5° |
| C5 | C6 | H61 | 106.9° | 109.5° |
| C5 | C6 | H62 | 108.0° | 109.6° |
| H51 | C5 | H52 | 111.3° | 109.7° |
| H61 | C6 | H62 | 113.2° | 109.5° |
| P | C7 | C36 | 116.0° | 128.9° |
| C7 | P | C9 | 88.7° | 97.2° |
| C7 | P | C27 | 120.5° | 95.0° |
| C7 | C36 | N35 | 117.5° | 119.8° |
| C7 | C36 | C37 | 122.7° | 119.7° |
| C9 | P | C27 | 102.8° | 95.0° |
| P | C9 | C19 | 119.3° | 128.9° |
| P | C27 | C26 | 137.2° | 120.1° |
| P | C27 | C28 | 101.8° | 120.1° |
| C9 | C19 | N14 | 108.8° | 119.7° |
| C9 | C19 | C18 | 135.1° | 119.7° |
| C15 | N14 | C19 | 125.9° | 121.5° |
| N14 | C15 | C16 | 118.2° | 120.9° |
| N14 | C15 | H15 | 120.9° | 119.6° |
| N14 | C19 | C18 | 116.2° | 120.5° |
| C16 | C15 | H15 | 120.9° | 119.5° |
| C15 | C16 | C17 | 118.3° | 119.4° |
| C15 | C16 | H16 | 120.9° | 120.3° |
| C17 | C16 | H16 | 120.9° | 120.3° |
| C16 | C17 | C18 | 122.3° | 118.6° |
| C16 | C17 | H17 | 118.8° | 120.7° |
| C18 | C17 | H17 | 118.8° | 120.7° |
| C17 | C18 | C19 | 119.0° | 119.0° |
| C17 | C18 | H18 | 120.5° | 120.5° |
| C19 | C18 | H18 | 120.5° | 120.5° |
| C25 | C24 | C29 | 120.1° | 120.1° |
| C25 | C24 | H24 | 119.9° | 119.9° |
| C24 | C25 | C26 | 120.2° | 120.1° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C29 | C24 | H24 | 119.9° | 119.9° |
| C24 | C29 | C28 | 119.9° | 120.1° |
| C24 | C29 | H29 | 120.0° | 119.9° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.1° | 119.9° |
| C25 | C26 | H26 | 120.4° | 120.0° |
| C27 | C26 | H26 | 120.5° | 120.1° |
| C26 | C27 | C28 | 121.0° | 119.8° |
| C27 | C28 | C29 | 119.7° | 119.9° |
| C27 | C28 | H28 | 120.2° | 120.0° |
| C29 | C28 | H28 | 120.2° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C36 | N35 | C40 | 123.6° | 121.6° |
| N35 | C36 | C37 | 119.8° | 120.5° |
| N35 | C40 | C39 | 117.9° | 120.9° |
| N35 | C40 | H40 | 121.1° | 119.5° |
| C36 | C37 | C38 | 117.4° | 119.0° |
| C36 | C37 | H37 | 121.3° | 120.5° |
| C38 | C37 | H37 | 121.3° | 120.5° |
| C37 | C38 | C39 | 121.3° | 118.6° |
| C37 | C38 | H38 | 119.3° | 120.7° |
| C39 | C38 | H38 | 119.3° | 120.8° |
| C38 | C39 | C40 | 120.0° | 119.4° |
| C38 | C39 | H39 | 120.0° | 120.3° |
| C40 | C39 | H39 | 120.0° | 120.2° |
| C39 | C40 | H40 | 121.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.9° |
| C1 | C2 | C3 | C9 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 17.4° |
| C1 | C2 | C3 | H31 | 116.2° | 137.3° |
| C1 | C2 | C3 | H32 | 120.0° | 102.5° |
| C2 | C1 | C6 | C5 | 25.7° | 17.5° |
| C2 | C1 | C6 | H61 | 143.7° | 137.3° |
| C2 | C1 | C6 | H62 | 94.3° | 102.5° |
| C2 | C1 | C7 | P | 0.4° | 0.0° |
| C2 | C1 | C7 | C36 | 179.6° | 180.0° |
| C1 | C2 | C9 | P | 0.4° | 0.0° |
| C1 | C2 | C9 | C19 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | C9 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 50.8° | 51.8° |
| C1 | C6 | C5 | H61 | 117.9° | 119.9° |
| C1 | C6 | C5 | H62 | 120.0° | 120.0° |
| C1 | C6 | C5 | H51 | 169.8° | 68.1° |
| C1 | C6 | C5 | H52 | 69.2° | 171.5° |
| C1 | C6 | H61 | H62 | 118.7° | 120.2° |
| C6 | C1 | C7 | P | 179.8° | 179.9° |
| C6 | C1 | C7 | C36 | 0.3° | 0.1° |
| C7 | C1 | C2 | C3 | 179.9° | 179.9° |
| C7 | C1 | C2 | C9 | 0.0° | 0.0° |
| C7 | C1 | C6 | C5 | 154.4° | 162.6° |
| C7 | C1 | C6 | H61 | 36.5° | 42.8° |
| C7 | C1 | C6 | H62 | 85.5° | 77.4° |
| C1 | C7 | P | C36 | 180.0° | 180.0° |
| C1 | C7 | P | C9 | 0.5° | 0.0° |
| C1 | C7 | P | C27 | 104.6° | 95.7° |
| C1 | C7 | C36 | N35 | 36.5° | 0.3° |
| C1 | C7 | C36 | C37 | 143.7° | 180.0° |
| C2 | C3 | C4 | H31 | 116.2° | 119.8° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 117.7° | 120.2° |
| C2 | C3 | C4 | C5 | 25.7° | 51.7° |
| C2 | C3 | C4 | H41 | 92.5° | 68.1° |
| C2 | C3 | C4 | H42 | 145.6° | 171.5° |
| C3 | C2 | C9 | P | 179.7° | 179.9° |
| C3 | C2 | C9 | C19 | 0.3° | 0.0° |
| C9 | C2 | C3 | C4 | 179.8° | 162.6° |
| C9 | C2 | C3 | H31 | 63.7° | 42.8° |
| C9 | C2 | C3 | H32 | 60.2° | 77.4° |
| C2 | C9 | P | C7 | 0.5° | 0.0° |
| C2 | C9 | P | C19 | 179.9° | 179.9° |
| C2 | C9 | P | C27 | 121.5° | 95.7° |
| C2 | C9 | C19 | N14 | 45.7° | 0.3° |
| C2 | C9 | C19 | C18 | 134.2° | 180.0° |
| C4 | C3 | H31 | H32 | 117.7° | 120.2° |
| C3 | C4 | C5 | H41 | 118.2° | 119.8° |
| C3 | C4 | C5 | H42 | 120.0° | 119.7° |
| C3 | C4 | H41 | H42 | 118.9° | 120.3° |
| C3 | C4 | C5 | C6 | 50.5° | 72.3° |
| C3 | C4 | C5 | H51 | 169.5° | 47.5° |
| C3 | C4 | C5 | H52 | 69.5° | 168.0° |
| H31 | C3 | C4 | C5 | 141.8° | 171.6° |
| H31 | C3 | C4 | H41 | 23.6° | 51.7° |
| H31 | C3 | C4 | H42 | 98.2° | 68.7° |
| H32 | C3 | C4 | C5 | 94.4° | 68.2° |
| H32 | C3 | C4 | H41 | 147.5° | 172.0° |
| H32 | C3 | C4 | H42 | 25.6° | 51.6° |
| C5 | C4 | H41 | H42 | 118.8° | 120.4° |
| C4 | C5 | C6 | H51 | 119.0° | 119.9° |
| C4 | C5 | C6 | H52 | 120.0° | 119.7° |
| C4 | C5 | H51 | H52 | 119.3° | 120.3° |
| C4 | C5 | C6 | H61 | 168.7° | 171.7° |
| C4 | C5 | C6 | H62 | 69.2° | 68.2° |
| H41 | C4 | C5 | C6 | 67.7° | 47.5° |
| H41 | C4 | C5 | H51 | 51.3° | 167.4° |
| H41 | C4 | C5 | H52 | 172.3° | 72.2° |
| H42 | C4 | C5 | C6 | 170.5° | 168.0° |
| H42 | C4 | C5 | H51 | 70.5° | 72.2° |
| H42 | C4 | C5 | H52 | 50.5° | 48.3° |
| C6 | C5 | H51 | H52 | 119.4° | 120.3° |
| C5 | C6 | H61 | H62 | 118.8° | 120.2° |
| H51 | C5 | C6 | H61 | 72.3° | 51.8° |
| H51 | C5 | C6 | H62 | 49.8° | 171.9° |
| H52 | C5 | C6 | H61 | 48.7° | 68.6° |
| H52 | C5 | C6 | H62 | 170.8° | 51.5° |
| C7 | P | C9 | C27 | 121.0° | 95.7° |
| C7 | P | C9 | C19 | 179.4° | 179.9° |
| C7 | P | C27 | C26 | 37.2° | 180.0° |
| C7 | P | C27 | C28 | 142.8° | 0.3° |
| P | C7 | C36 | N35 | 143.4° | 179.7° |
| P | C7 | C36 | C37 | 36.4° | 0.0° |
| C36 | C7 | P | C9 | 179.5° | 180.0° |
| C36 | C7 | P | C27 | 75.4° | 84.3° |
| C7 | C36 | N35 | C37 | 179.8° | 179.8° |
| C7 | C36 | N35 | C40 | 179.8° | 179.7° |
| C7 | C36 | C37 | C38 | 179.8° | 180.0° |
| C7 | C36 | C37 | H37 | 0.2° | 0.0° |
| P | C9 | C19 | N14 | 134.2° | 179.7° |
| P | C9 | C19 | C18 | 45.9° | 0.1° |
| C9 | P | C27 | C26 | 59.0° | 82.2° |
| C9 | P | C27 | C28 | 121.1° | 98.0° |
| C27 | P | C9 | C19 | 58.4° | 84.4° |
| P | C27 | C26 | C25 | 180.0° | 180.0° |
| P | C27 | C26 | C28 | 179.9° | 179.8° |
| P | C27 | C26 | H26 | 0.0° | 0.0° |
| P | C27 | C28 | C29 | 179.9° | 179.7° |
| P | C27 | C28 | H28 | 0.1° | 0.2° |
| C9 | C19 | N14 | C15 | 179.9° | 179.8° |
| C9 | C19 | N14 | C18 | 179.9° | 179.7° |
| C9 | C19 | C18 | C17 | 180.0° | 180.0° |
| C9 | C19 | C18 | H18 | 0.0° | 0.1° |
| N14 | C15 | C16 | H15 | 180.0° | 179.8° |
| N14 | C15 | C16 | C17 | 0.2° | 0.3° |
| N14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | N14 | C19 | C18 | 0.0° | 0.6° |
| C19 | N14 | C15 | C16 | 0.2° | 0.6° |
| C19 | N14 | C15 | H15 | 179.9° | 179.7° |
| N14 | C19 | C18 | C17 | 0.1° | 0.3° |
| N14 | C19 | C18 | H18 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 179.9° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C25 | C24 | C29 | H24 | 180.0° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C24 | C29 | C28 | 0.0° | 0.3° |
| C25 | C24 | C29 | H29 | 180.0° | 179.9° |
| C29 | C24 | C25 | C26 | 0.1° | 0.0° |
| C29 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C29 | C28 | C27 | 0.1° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.6° |
| C24 | C29 | C28 | H28 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 179.9° | 179.9° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| H24 | C24 | C29 | C28 | 180.0° | 179.8° |
| H24 | C24 | C29 | H29 | 0.0° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| H25 | C25 | C26 | C27 | 179.9° | 179.9° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| C26 | C27 | C28 | C29 | 0.0° | 0.5° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 180.0° | 179.8° |
| C27 | C28 | C29 | H28 | 180.0° | 179.5° |
| C27 | C28 | C29 | H29 | 179.9° | 179.8° |
| H28 | C28 | C29 | H29 | 0.1° | 0.3° |
| N35 | C36 | C37 | C38 | 0.0° | 0.2° |
| N35 | C36 | C37 | H37 | 180.0° | 179.8° |
| C36 | N35 | C40 | C39 | 0.0° | 0.5° |
| C36 | N35 | C40 | H40 | 180.0° | 179.7° |
| C40 | N35 | C36 | C37 | 0.0° | 0.5° |
| N35 | C40 | C39 | C38 | 0.0° | 0.3° |
| N35 | C40 | C39 | H40 | 180.0° | 179.7° |
| N35 | C40 | C39 | H39 | 180.0° | 179.8° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.1° |
| C36 | C37 | C38 | H38 | 179.9° | 180.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.0° |
| C37 | C38 | C39 | H39 | 180.0° | 179.9° |
| H37 | C37 | C38 | C39 | 180.0° | 180.0° |
| H37 | C37 | C38 | H38 | 0.1° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | H40 | 180.0° | 180.0° |
| H38 | C38 | C39 | C40 | 179.9° | 179.9° |
| H38 | C38 | C39 | H39 | 0.1° | 0.0° |
| H39 | C39 | C40 | H40 | 0.0° | 0.1° |
