4P4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.54Å | 1.56Å | |
| C22 | C25 | sing | 1.54Å | 1.59Å | |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| C23 | N24 | sing | 1.48Å | 1.49Å | |
| C8 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | N21 | sing | 1.35Å | 1.34Å | |
| C19 | C12 | sing | 1.47Å | 1.51Å | |
| C25 | N24 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.46Å | 1.43Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F7 | sing | 1.35Å | 1.36Å | |
| N24 | C26 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.46Å | 1.45Å | Aromatic |
| C26 | O27 | doub | 1.21Å | 1.22Å | |
| C26 | C28 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C15 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N18 | sing | 1.38Å | 1.35Å | |
| C29 | C30 | sing | 1.53Å | 1.48Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| N18 | H9 | sing | 0.97Å | 1.00Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C2 | C1 | H6 | 119.8° | 119.9° |
| C1 | C2 | H7 | 119.5° | 120.0° |
| C1 | C6 | C5 | 117.9° | 120.2° |
| C1 | C6 | H2 | 121.1° | 119.9° |
| C6 | C1 | H6 | 119.7° | 119.9° |
| C2 | C3 | C8 | 121.3° | 120.1° |
| C2 | C3 | C4 | 118.2° | 119.8° |
| C3 | C2 | H7 | 119.5° | 120.0° |
| O20 | C19 | N21 | 122.6° | 120.0° |
| O20 | C19 | C12 | 122.1° | 120.0° |
| C10 | C9 | C8 | 119.7° | 119.8° |
| C9 | C10 | C11 | 120.9° | 118.1° |
| C10 | C9 | H3 | 120.2° | 120.1° |
| C9 | C10 | H4 | 119.5° | 121.0° |
| C9 | C8 | C3 | 121.9° | 119.3° |
| C9 | C8 | N17 | 121.6° | 121.6° |
| C8 | C9 | H3 | 120.1° | 120.2° |
| C10 | C11 | C12 | 124.5° | 122.5° |
| C10 | C11 | C16 | 115.8° | 119.5° |
| C11 | C10 | H4 | 119.6° | 120.9° |
| C6 | C5 | C4 | 123.1° | 120.1° |
| C6 | C5 | F7 | 118.7° | 119.9° |
| C5 | C6 | H2 | 121.1° | 119.9° |
| C8 | C3 | C4 | 120.2° | 120.1° |
| C3 | C8 | N17 | 116.4° | 119.2° |
| C3 | C4 | C5 | 119.4° | 119.8° |
| C3 | C4 | H1 | 120.3° | 120.1° |
| C23 | C22 | C25 | 87.5° | 86.3° |
| C23 | C22 | N21 | 114.1° | 113.7° |
| C22 | C23 | N24 | 89.2° | 86.1° |
| C23 | C22 | H11 | 112.8° | 113.8° |
| C22 | C23 | H12 | 114.3° | 113.8° |
| C22 | C23 | H13 | 114.3° | 113.8° |
| C25 | C22 | N21 | 112.8° | 113.7° |
| C22 | C25 | N24 | 88.4° | 86.1° |
| C25 | C22 | H11 | 112.4° | 113.7° |
| C22 | C25 | H14 | 114.4° | 113.8° |
| C22 | C25 | H15 | 114.4° | 113.7° |
| C22 | N21 | C19 | 123.2° | 120.0° |
| C22 | N21 | H10 | 118.4° | 120.0° |
| N21 | C22 | H11 | 114.5° | 113.0° |
| C23 | N24 | C25 | 94.1° | 91.0° |
| C23 | N24 | C26 | 127.4° | 134.5° |
| N24 | C23 | H12 | 114.3° | 113.8° |
| N24 | C23 | H13 | 114.3° | 113.8° |
| C8 | N17 | C16 | 120.0° | 121.1° |
| N21 | C19 | C12 | 115.3° | 120.0° |
| C19 | N21 | H10 | 118.4° | 120.0° |
| C19 | C12 | C11 | 123.4° | 120.8° |
| C19 | C12 | C13 | 121.5° | 120.8° |
| C25 | N24 | C26 | 136.5° | 134.5° |
| N24 | C25 | H14 | 114.4° | 113.7° |
| N24 | C25 | H15 | 114.4° | 113.8° |
| C12 | C11 | C16 | 119.7° | 118.0° |
| C11 | C12 | C13 | 115.2° | 118.4° |
| C11 | C16 | N17 | 121.9° | 120.0° |
| C11 | C16 | C15 | 118.9° | 118.0° |
| C4 | C5 | F7 | 118.2° | 120.0° |
| C5 | C4 | H1 | 120.3° | 120.1° |
| N24 | C26 | O27 | 121.6° | 120.0° |
| N24 | C26 | C28 | 116.9° | 120.0° |
| C12 | C13 | N14 | 127.0° | 122.0° |
| C12 | C13 | H5 | 116.5° | 119.0° |
| N17 | C16 | C15 | 119.2° | 122.0° |
| C16 | C15 | N14 | 120.2° | 120.1° |
| C16 | C15 | N18 | 120.3° | 120.0° |
| O27 | C26 | C28 | 121.5° | 119.9° |
| C26 | C28 | C29 | 120.1° | 117.5° |
| C26 | C28 | C30 | 115.5° | 117.5° |
| C26 | C28 | H16 | 116.5° | 115.5° |
| C13 | N14 | C15 | 118.9° | 123.6° |
| N14 | C13 | H5 | 116.5° | 119.0° |
| C29 | C28 | C30 | 58.7° | 60.0° |
| C28 | C29 | C30 | 60.6° | 60.0° |
| C29 | C28 | H16 | 116.7° | 117.5° |
| C28 | C29 | H17 | 119.9° | 117.5° |
| C28 | C29 | H18 | 119.9° | 117.5° |
| C28 | C30 | C29 | 60.7° | 60.0° |
| C30 | C28 | H16 | 116.7° | 117.5° |
| C28 | C30 | H19 | 119.9° | 117.5° |
| C28 | C30 | H20 | 119.9° | 117.5° |
| N14 | C15 | N18 | 119.4° | 119.9° |
| C15 | N18 | H8 | 109.5° | 120.0° |
| C15 | N18 | H9 | 109.5° | 120.0° |
| C30 | C29 | H17 | 119.9° | 117.5° |
| C30 | C29 | H18 | 119.9° | 117.5° |
| C29 | C30 | H19 | 119.9° | 117.5° |
| C29 | C30 | H20 | 119.9° | 117.5° |
| H8 | N18 | H9 | 109.5° | 120.0° |
| H12 | C23 | H13 | 109.5° | 113.0° |
| H14 | C25 | H15 | 109.5° | 113.1° |
| H17 | C29 | H18 | 109.5° | 115.6° |
| H19 | C30 | H20 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C1 | C2 | C3 | H7 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C1 | C2 | C3 | C8 | 172.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | H2 | 179.4° | 179.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | F7 | 179.2° | 180.0° |
| C6 | C1 | C2 | H7 | 179.9° | 180.0° |
| C2 | C3 | C8 | C9 | 8.5° | 0.2° |
| C2 | C3 | C8 | C4 | 173.1° | 180.0° |
| C2 | C3 | C8 | N17 | 169.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C2 | C1 | H6 | 179.9° | 180.0° |
| O20 | C19 | N21 | C22 | 7.7° | 0.0° |
| O20 | C19 | N21 | C12 | 179.7° | 180.0° |
| O20 | C19 | C12 | C11 | 4.7° | 0.0° |
| O20 | C19 | C12 | C13 | 174.9° | 179.9° |
| O20 | C19 | N21 | H10 | 172.3° | 179.9° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C3 | 179.8° | 180.0° |
| C10 | C9 | C8 | N17 | 2.3° | 0.2° |
| C9 | C10 | C11 | C12 | 179.9° | 179.9° |
| C9 | C10 | C11 | C16 | 1.2° | 0.3° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C9 | C8 | C3 | N17 | 178.0° | 179.8° |
| C9 | C8 | C3 | C4 | 164.6° | 179.8° |
| C9 | C8 | N17 | C16 | 0.8° | 0.2° |
| C8 | C9 | C10 | H4 | 178.8° | 179.9° |
| C10 | C11 | C12 | C19 | 3.2° | 0.3° |
| C10 | C11 | C12 | C16 | 178.7° | 179.7° |
| C10 | C11 | C12 | C13 | 177.2° | 179.7° |
| C10 | C11 | C16 | N17 | 2.7° | 0.3° |
| C10 | C11 | C16 | C15 | 176.0° | 179.7° |
| C11 | C10 | C9 | H3 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | F7 | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C1 | H6 | 179.4° | 179.9° |
| C8 | C3 | C4 | C5 | 172.4° | 179.8° |
| C3 | C8 | N17 | C16 | 178.8° | 180.0° |
| C8 | C3 | C4 | H1 | 7.6° | 0.0° |
| C3 | C8 | C9 | H3 | 0.2° | 0.0° |
| C8 | C3 | C2 | H7 | 7.6° | 0.3° |
| C4 | C3 | C8 | N17 | 17.3° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | F7 | 180.0° | 179.7° |
| C4 | C3 | C2 | H7 | 179.2° | 179.7° |
| C23 | C22 | C25 | N21 | 115.1° | 114.3° |
| C23 | C22 | C25 | H11 | 113.6° | 114.4° |
| C23 | C22 | N21 | H11 | 132.0° | 131.7° |
| C22 | C23 | N24 | H12 | 116.4° | 114.3° |
| C22 | C23 | N24 | H13 | 116.4° | 114.3° |
| C23 | C22 | N21 | C19 | 83.6° | 155.0° |
| C23 | C22 | C25 | N24 | 6.8° | 23.6° |
| C22 | C23 | N24 | C26 | 158.9° | 155.3° |
| C23 | C22 | N21 | H10 | 96.4° | 25.0° |
| C22 | C23 | H12 | H13 | 129.6° | 131.8° |
| C23 | C22 | C25 | H14 | 123.0° | 90.6° |
| C23 | C22 | C25 | H15 | 109.4° | 137.9° |
| C25 | C22 | N21 | H11 | 130.2° | 131.6° |
| C25 | C22 | N21 | C19 | 178.6° | 108.3° |
| C22 | C25 | N24 | H14 | 116.2° | 114.3° |
| C22 | C25 | N24 | H15 | 116.2° | 114.2° |
| C22 | C25 | N24 | C26 | 156.7° | 155.3° |
| C25 | C22 | N21 | H10 | 1.4° | 71.6° |
| C25 | C22 | C23 | H12 | 109.6° | 137.9° |
| C25 | C22 | C23 | H13 | 123.2° | 90.7° |
| C22 | C25 | H14 | H15 | 130.0° | 131.7° |
| N21 | C22 | C23 | N24 | 107.2° | 137.9° |
| C22 | N21 | C19 | H10 | 180.0° | 179.9° |
| C22 | N21 | C19 | C12 | 172.0° | 180.0° |
| N21 | C22 | C25 | N24 | 108.4° | 137.9° |
| N21 | C22 | C23 | H12 | 136.4° | 107.8° |
| N21 | C22 | C23 | H13 | 9.2° | 23.6° |
| N21 | C22 | C25 | H14 | 7.9° | 23.7° |
| N21 | C22 | C25 | H15 | 135.4° | 107.8° |
| C23 | N24 | C25 | C26 | 163.9° | 180.0° |
| C23 | N24 | C26 | O27 | 7.3° | 0.0° |
| C23 | N24 | C26 | C28 | 171.9° | 180.0° |
| N24 | C23 | C22 | H11 | 120.0° | 90.7° |
| N24 | C23 | H12 | H13 | 129.6° | 131.7° |
| C23 | N24 | C25 | H14 | 123.4° | 89.6° |
| C23 | N24 | C25 | H15 | 109.1° | 138.9° |
| C8 | N17 | C16 | C11 | 1.8° | 0.0° |
| C8 | N17 | C16 | C15 | 176.9° | 179.9° |
| N17 | C8 | C9 | H3 | 177.7° | 179.8° |
| N21 | C19 | C12 | C11 | 175.1° | 180.0° |
| N21 | C19 | C12 | C13 | 5.4° | 0.1° |
| C19 | N21 | C22 | H11 | 48.4° | 23.3° |
| C19 | C12 | C11 | C13 | 179.6° | 179.9° |
| C19 | C12 | C11 | C16 | 178.1° | 180.0° |
| C19 | C12 | C13 | N14 | 179.9° | 180.0° |
| C19 | C12 | C13 | H5 | 0.0° | 0.1° |
| C12 | C19 | N21 | H10 | 8.0° | 0.1° |
| C25 | N24 | C26 | O27 | 152.3° | 180.0° |
| C25 | N24 | C26 | C28 | 28.6° | 0.0° |
| N24 | C25 | C22 | H11 | 120.4° | 90.8° |
| C25 | N24 | C23 | H12 | 109.2° | 138.9° |
| C25 | N24 | C23 | H13 | 123.6° | 89.7° |
| N24 | C25 | H14 | H15 | 130.0° | 131.8° |
| C12 | C11 | C16 | N17 | 178.5° | 180.0° |
| C12 | C11 | C16 | C15 | 2.8° | 0.0° |
| C11 | C12 | C13 | N14 | 0.4° | 0.1° |
| C12 | C11 | C10 | H4 | 0.1° | 0.0° |
| C11 | C12 | C13 | H5 | 179.6° | 180.0° |
| C16 | C11 | C12 | C13 | 1.5° | 0.0° |
| C11 | C16 | N17 | C15 | 178.7° | 179.9° |
| C11 | C16 | C15 | N14 | 2.4° | 0.0° |
| C11 | C16 | C15 | N18 | 174.6° | 180.0° |
| C16 | C11 | C10 | H4 | 178.9° | 179.7° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| F7 | C5 | C4 | H1 | 0.0° | 0.0° |
| F7 | C5 | C6 | H2 | 0.7° | 0.1° |
| N24 | C26 | O27 | C28 | 179.1° | 180.0° |
| N24 | C26 | C28 | C29 | 176.2° | 180.0° |
| N24 | C26 | C28 | C30 | 116.7° | 111.4° |
| C26 | N24 | C23 | H12 | 84.8° | 41.0° |
| C26 | N24 | C23 | H13 | 42.5° | 90.3° |
| C26 | N24 | C25 | H14 | 40.5° | 90.4° |
| C26 | N24 | C25 | H15 | 87.0° | 41.1° |
| N24 | C26 | C28 | H16 | 25.8° | 34.3° |
| C12 | C13 | N14 | H5 | 180.0° | 179.9° |
| C12 | C13 | N14 | C15 | 0.8° | 0.1° |
| N17 | C16 | C15 | N14 | 178.9° | 180.0° |
| N17 | C16 | C15 | N18 | 4.2° | 0.1° |
| C16 | C15 | N14 | C13 | 0.6° | 0.0° |
| C16 | C15 | N14 | N18 | 177.0° | 180.0° |
| C16 | C15 | N18 | H8 | 177.0° | 180.0° |
| C16 | C15 | N18 | H9 | 63.0° | 0.1° |
| O27 | C26 | C28 | C29 | 3.0° | 0.0° |
| O27 | C26 | C28 | C30 | 64.1° | 68.6° |
| O27 | C26 | C28 | H16 | 153.4° | 145.7° |
| C26 | C28 | C29 | C30 | 103.2° | 107.5° |
| C26 | C28 | C29 | H16 | 150.3° | 145.0° |
| C26 | C28 | C30 | H16 | 142.4° | 145.0° |
| C26 | C28 | C29 | H17 | 147.1° | 145.1° |
| C26 | C28 | C29 | H18 | 6.4° | 0.0° |
| C26 | C28 | C30 | H19 | 1.5° | 0.0° |
| C26 | C28 | C30 | H20 | 139.3° | 145.0° |
| C13 | N14 | C15 | N18 | 176.4° | 179.9° |
| C29 | C28 | C30 | H16 | 106.5° | 107.5° |
| C28 | C29 | C30 | H17 | 109.7° | 107.5° |
| C28 | C29 | C30 | H18 | 109.7° | 107.5° |
| C28 | C29 | H17 | H18 | 144.4° | 145.7° |
| C29 | C28 | C30 | H19 | 109.6° | 107.5° |
| C29 | C28 | C30 | H20 | 109.6° | 107.5° |
| C28 | C30 | H19 | H20 | 144.4° | 145.7° |
| C15 | N14 | C13 | H5 | 179.2° | 180.0° |
| N14 | C15 | N18 | H8 | 0.0° | 0.0° |
| N14 | C15 | N18 | H9 | 120.0° | 179.9° |
| C15 | N18 | H8 | H9 | 120.0° | 179.9° |
| C30 | C29 | H17 | H18 | 144.4° | 145.7° |
| C29 | C30 | H19 | H20 | 144.3° | 145.7° |
| H2 | C6 | C1 | H6 | 0.6° | 0.0° |
| H3 | C9 | C10 | H4 | 1.2° | 0.1° |
| H6 | C1 | C2 | H7 | 0.1° | 0.4° |
| H10 | N21 | C22 | H11 | 131.6° | 156.7° |
| H11 | C22 | C23 | H12 | 3.6° | 23.6° |
| H11 | C22 | C23 | H13 | 123.6° | 155.0° |
| H11 | C22 | C25 | H14 | 123.4° | 155.0° |
| H11 | C22 | C25 | H15 | 4.2° | 23.5° |
| H16 | C28 | C29 | H17 | 3.2° | 0.1° |
| H16 | C28 | C29 | H18 | 143.9° | 145.0° |
| H16 | C28 | C30 | H19 | 143.9° | 145.0° |
| H16 | C28 | C30 | H20 | 3.2° | 0.0° |
| H17 | C29 | C30 | H19 | 140.7° | 145.0° |
| H17 | C29 | C30 | H20 | 0.0° | 0.0° |
| H18 | C29 | C30 | H19 | 0.0° | 0.0° |
| H18 | C29 | C30 | H20 | 140.7° | 145.0° |
