P98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.41Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | N8 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| O5 | C2 | sing | 1.36Å | 1.39Å | |
| O5 | C6 | sing | 1.43Å | 1.42Å | |
| C4 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N21 | sing | 1.36Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N21 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | N19 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C28 | sing | 1.51Å | 1.48Å | |
| N19 | C22 | sing | 1.40Å | 1.40Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C11 | 117.7° | 119.6° |
| C16 | C15 | C14 | 121.5° | 120.9° |
| C16 | C15 | H2 | 119.2° | 119.6° |
| C15 | C16 | H6 | 121.1° | 120.2° |
| C16 | C11 | C9 | 118.0° | 121.4° |
| C16 | C11 | C12 | 122.6° | 119.6° |
| C11 | C16 | H6 | 121.1° | 120.2° |
| C15 | C14 | C13 | 119.0° | 121.0° |
| C14 | C15 | H2 | 119.2° | 119.5° |
| C15 | C14 | H3 | 120.5° | 119.5° |
| C11 | C9 | C10 | 117.6° | 118.2° |
| C9 | C11 | C12 | 119.4° | 119.0° |
| C11 | C9 | H7 | 121.2° | 120.9° |
| C9 | C10 | C7 | 120.1° | 119.9° |
| C10 | C9 | H7 | 121.2° | 120.9° |
| C9 | C10 | H13 | 119.9° | 120.1° |
| C11 | C12 | C13 | 117.6° | 119.1° |
| C11 | C12 | N8 | 122.9° | 119.8° |
| C14 | C13 | C12 | 121.5° | 119.8° |
| C13 | C14 | H3 | 120.5° | 119.5° |
| C14 | C13 | H8 | 119.2° | 120.1° |
| C10 | C7 | N8 | 123.0° | 121.8° |
| C10 | C7 | C6 | 118.7° | 119.1° |
| C7 | C10 | H13 | 120.0° | 120.0° |
| C13 | C12 | N8 | 119.5° | 121.1° |
| C12 | C13 | H8 | 119.3° | 120.1° |
| C12 | N8 | C7 | 116.9° | 121.3° |
| C4 | C1 | C2 | 123.2° | 120.6° |
| C1 | C4 | C17 | 115.5° | 119.9° |
| C1 | C4 | H9 | 122.3° | 120.0° |
| C4 | C1 | H12 | 118.4° | 119.7° |
| C1 | C2 | O5 | 116.5° | 119.8° |
| C1 | C2 | C3 | 122.1° | 120.3° |
| C2 | C1 | H12 | 118.4° | 119.7° |
| N8 | C7 | C6 | 118.2° | 119.1° |
| C7 | C6 | O5 | 104.3° | 109.4° |
| C7 | C6 | H21 | 110.8° | 109.5° |
| C7 | C6 | H22 | 110.8° | 109.5° |
| C2 | O5 | C6 | 111.0° | 117.0° |
| O5 | C2 | C3 | 121.4° | 119.9° |
| O5 | C6 | H21 | 110.7° | 109.4° |
| O5 | C6 | H22 | 110.7° | 109.5° |
| C4 | C17 | N21 | 128.9° | 133.4° |
| C4 | C17 | C18 | 120.1° | 119.6° |
| C17 | C4 | H9 | 122.3° | 120.1° |
| C2 | C3 | C18 | 113.5° | 119.7° |
| C2 | C3 | H14 | 123.2° | 120.1° |
| N21 | C17 | C18 | 111.0° | 107.0° |
| C17 | N21 | C20 | 104.8° | 109.6° |
| C17 | C18 | C3 | 125.6° | 119.9° |
| C17 | C18 | N19 | 104.8° | 106.0° |
| C3 | C18 | N19 | 129.6° | 134.1° |
| C18 | C3 | H14 | 123.3° | 120.2° |
| N21 | C20 | N19 | 111.4° | 110.1° |
| N21 | C20 | C28 | 125.3° | 124.9° |
| C18 | N19 | C20 | 108.0° | 107.2° |
| C18 | N19 | C22 | 123.0° | 126.4° |
| N19 | C20 | C28 | 123.2° | 124.9° |
| C20 | N19 | C22 | 126.6° | 126.4° |
| C20 | C28 | C29 | 105.3° | 109.5° |
| C20 | C28 | C30 | 115.9° | 109.5° |
| C20 | C28 | H23 | 108.9° | 109.5° |
| N19 | C22 | C23 | 120.0° | 120.1° |
| N19 | C22 | C27 | 119.5° | 120.0° |
| C29 | C28 | C30 | 109.6° | 109.5° |
| C28 | C29 | H15 | 109.5° | 109.5° |
| C28 | C29 | H16 | 109.5° | 109.5° |
| C28 | C29 | H17 | 109.4° | 109.5° |
| C29 | C28 | H23 | 108.3° | 109.5° |
| C28 | C30 | H18 | 109.5° | 109.5° |
| C28 | C30 | H19 | 109.5° | 109.5° |
| C28 | C30 | H20 | 109.5° | 109.5° |
| C30 | C28 | H23 | 108.5° | 109.5° |
| C23 | C22 | C27 | 120.5° | 119.9° |
| C22 | C23 | C24 | 119.3° | 119.9° |
| C22 | C23 | H10 | 120.3° | 120.0° |
| C22 | C27 | C26 | 119.5° | 119.9° |
| C22 | C27 | H11 | 120.3° | 120.1° |
| C23 | C24 | C25 | 120.5° | 120.1° |
| C23 | C24 | H4 | 119.8° | 120.0° |
| C24 | C23 | H10 | 120.4° | 120.0° |
| C27 | C26 | C25 | 120.8° | 120.1° |
| C27 | C26 | H5 | 119.6° | 120.0° |
| C26 | C27 | H11 | 120.3° | 120.0° |
| C24 | C25 | C26 | 119.4° | 120.1° |
| C24 | C25 | H1 | 120.3° | 120.0° |
| C25 | C24 | H4 | 119.7° | 119.9° |
| C26 | C25 | H1 | 120.3° | 119.9° |
| C25 | C26 | H5 | 119.6° | 120.0° |
| H15 | C29 | H16 | 109.4° | 109.5° |
| H15 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.4° | 109.5° |
| H18 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C11 | H6 | 180.0° | 179.9° |
| C16 | C15 | C14 | H2 | 180.0° | 179.8° |
| C15 | C16 | C11 | C9 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.2° |
| C16 | C15 | C14 | H3 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C16 | C11 | C9 | C12 | 180.0° | 179.4° |
| C16 | C11 | C9 | C10 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.8° |
| C16 | C11 | C12 | N8 | 179.5° | 180.0° |
| C11 | C16 | C15 | H2 | 179.9° | 179.7° |
| C16 | C11 | C9 | H7 | 0.1° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C16 | H6 | 179.9° | 180.0° |
| C15 | C14 | C13 | H8 | 179.6° | 180.0° |
| C11 | C9 | C10 | H7 | 180.0° | 180.0° |
| C11 | C9 | C10 | C7 | 0.2° | 0.0° |
| C9 | C11 | C12 | C13 | 179.7° | 179.7° |
| C9 | C11 | C12 | N8 | 0.5° | 0.5° |
| C9 | C11 | C16 | H6 | 0.4° | 0.1° |
| C11 | C9 | C10 | H13 | 179.8° | 180.0° |
| C10 | C9 | C11 | C12 | 0.1° | 0.5° |
| C9 | C10 | C7 | H13 | 180.0° | 180.0° |
| C9 | C10 | C7 | N8 | 0.1° | 0.5° |
| C9 | C10 | C7 | C6 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C11 | C12 | C13 | N8 | 179.8° | 179.2° |
| C11 | C12 | N8 | C7 | 0.6° | 0.0° |
| C12 | C11 | C16 | H6 | 179.6° | 179.5° |
| C12 | C11 | C9 | H7 | 179.9° | 179.5° |
| C11 | C12 | C13 | H8 | 179.9° | 179.5° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | N8 | 179.9° | 179.7° |
| C13 | C14 | C15 | H2 | 179.7° | 180.0° |
| C10 | C7 | N8 | C12 | 0.3° | 0.5° |
| C10 | C7 | N8 | C6 | 179.7° | 179.5° |
| C10 | C7 | C6 | O5 | 26.5° | 0.0° |
| C7 | C10 | C9 | H7 | 179.8° | 180.0° |
| C10 | C7 | C6 | H21 | 145.7° | 119.9° |
| C10 | C7 | C6 | H22 | 92.6° | 120.0° |
| C13 | C12 | N8 | C7 | 179.6° | 179.2° |
| C12 | C13 | C14 | H3 | 179.7° | 180.0° |
| C12 | N8 | C7 | C6 | 179.4° | 180.0° |
| N8 | C12 | C13 | H8 | 0.1° | 0.4° |
| C4 | C1 | C2 | H12 | 180.0° | 179.9° |
| C4 | C1 | C2 | O5 | 179.8° | 180.0° |
| C1 | C4 | C17 | H9 | 180.0° | 179.8° |
| C4 | C1 | C2 | C3 | 0.7° | 0.4° |
| C1 | C4 | C17 | N21 | 179.9° | 179.7° |
| C1 | C4 | C17 | C18 | 0.9° | 0.2° |
| C1 | C2 | O5 | C3 | 179.2° | 179.6° |
| C1 | C2 | O5 | C6 | 165.3° | 0.1° |
| C2 | C1 | C4 | C17 | 1.0° | 0.0° |
| C1 | C2 | C3 | C18 | 0.2° | 0.6° |
| C2 | C1 | C4 | H9 | 179.0° | 179.8° |
| C1 | C2 | C3 | H14 | 179.8° | 179.8° |
| N8 | C7 | C6 | O5 | 153.2° | 179.5° |
| N8 | C7 | C10 | H13 | 179.9° | 179.5° |
| N8 | C7 | C6 | H21 | 34.0° | 59.6° |
| N8 | C7 | C6 | H22 | 87.6° | 60.5° |
| C7 | C6 | O5 | C2 | 142.4° | 180.0° |
| C7 | C6 | O5 | H21 | 119.2° | 120.0° |
| C7 | C6 | O5 | H22 | 119.2° | 120.0° |
| C6 | C7 | C10 | H13 | 0.2° | 0.0° |
| C7 | C6 | H21 | H22 | 122.4° | 120.0° |
| O5 | C2 | C3 | C18 | 179.3° | 179.8° |
| O5 | C2 | C1 | H12 | 0.2° | 0.1° |
| O5 | C2 | C3 | H14 | 0.7° | 0.1° |
| C2 | O5 | C6 | H21 | 23.3° | 60.1° |
| C2 | O5 | C6 | H22 | 98.4° | 60.0° |
| C6 | O5 | C2 | C3 | 15.6° | 179.5° |
| O5 | C6 | H21 | H22 | 122.4° | 120.0° |
| C4 | C17 | N21 | C18 | 179.1° | 180.0° |
| C4 | C17 | C18 | C3 | 0.6° | 0.0° |
| C4 | C17 | N21 | C20 | 179.8° | 180.0° |
| C4 | C17 | C18 | N19 | 179.6° | 179.7° |
| C17 | C4 | C1 | H12 | 179.0° | 179.9° |
| C2 | C3 | C18 | C17 | 0.2° | 0.4° |
| C2 | C3 | C18 | H14 | 180.0° | 179.6° |
| C2 | C3 | C18 | N19 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 179.3° | 179.5° |
| N21 | C17 | C18 | C3 | 179.8° | 179.9° |
| N21 | C17 | C18 | N19 | 0.4° | 0.3° |
| C17 | N21 | C20 | N19 | 0.7° | 0.3° |
| C17 | N21 | C20 | C28 | 178.3° | 179.8° |
| N21 | C17 | C4 | H9 | 0.1° | 0.1° |
| C17 | C18 | C3 | N19 | 179.8° | 179.7° |
| C18 | C17 | N21 | C20 | 0.7° | 0.0° |
| C17 | C18 | N19 | C20 | 0.1° | 0.5° |
| C17 | C18 | N19 | C22 | 163.6° | 179.6° |
| C18 | C17 | C4 | H9 | 179.1° | 180.0° |
| C17 | C18 | C3 | H14 | 179.8° | 180.0° |
| C3 | C18 | N19 | C20 | 179.8° | 179.8° |
| C3 | C18 | N19 | C22 | 16.2° | 0.1° |
| N21 | C20 | N19 | C18 | 0.5° | 0.5° |
| N21 | C20 | N19 | C28 | 177.6° | 179.5° |
| N21 | C20 | N19 | C22 | 163.3° | 179.6° |
| N21 | C20 | C28 | C29 | 57.5° | 60.6° |
| N21 | C20 | C28 | C30 | 63.8° | 59.4° |
| N21 | C20 | C28 | H23 | 173.6° | 179.4° |
| C18 | N19 | C20 | C22 | 162.7° | 179.9° |
| C18 | N19 | C20 | C28 | 178.1° | 180.0° |
| C18 | N19 | C22 | C23 | 80.1° | 65.0° |
| C18 | N19 | C22 | C27 | 102.0° | 114.8° |
| N19 | C18 | C3 | H14 | 0.0° | 0.3° |
| N19 | C20 | C28 | C29 | 119.7° | 120.0° |
| N19 | C20 | C28 | C30 | 118.9° | 120.0° |
| C20 | N19 | C22 | C23 | 119.5° | 114.9° |
| C20 | N19 | C22 | C27 | 58.3° | 65.4° |
| N19 | C20 | C28 | H23 | 3.7° | 0.0° |
| C28 | C20 | N19 | C22 | 19.1° | 0.1° |
| C20 | C28 | C29 | C30 | 125.3° | 120.0° |
| C20 | C28 | C29 | H23 | 116.4° | 120.0° |
| C20 | C28 | C30 | H23 | 122.9° | 120.0° |
| C20 | C28 | C29 | H15 | 180.0° | 60.0° |
| C20 | C28 | C29 | H16 | 60.0° | 180.0° |
| C20 | C28 | C29 | H17 | 60.0° | 60.0° |
| C20 | C28 | C30 | H18 | 180.0° | 60.0° |
| C20 | C28 | C30 | H19 | 60.0° | 180.0° |
| C20 | C28 | C30 | H20 | 60.0° | 60.0° |
| N19 | C22 | C23 | C27 | 177.8° | 179.8° |
| N19 | C22 | C23 | C24 | 176.6° | 180.0° |
| N19 | C22 | C27 | C26 | 177.5° | 180.0° |
| N19 | C22 | C23 | H10 | 3.4° | 0.1° |
| N19 | C22 | C27 | H11 | 2.5° | 0.1° |
| C29 | C28 | C30 | H23 | 118.2° | 120.0° |
| C28 | C29 | H15 | H16 | 120.0° | 120.0° |
| C28 | C29 | H15 | H17 | 120.0° | 120.0° |
| C28 | C29 | H16 | H17 | 120.0° | 120.0° |
| C29 | C28 | C30 | H18 | 61.1° | 180.0° |
| C29 | C28 | C30 | H19 | 179.0° | 60.0° |
| C29 | C28 | C30 | H20 | 59.0° | 60.0° |
| C30 | C28 | C29 | H15 | 54.7° | 60.0° |
| C30 | C28 | C29 | H16 | 65.3° | 60.0° |
| C30 | C28 | C29 | H17 | 174.7° | 180.0° |
| C28 | C30 | H18 | H19 | 120.0° | 120.0° |
| C28 | C30 | H18 | H20 | 120.0° | 120.0° |
| C28 | C30 | H19 | H20 | 120.0° | 120.0° |
| C22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C23 | C22 | C27 | C26 | 0.3° | 0.2° |
| C22 | C23 | C24 | C25 | 0.8° | 0.1° |
| C22 | C23 | C24 | H4 | 179.2° | 180.0° |
| C23 | C22 | C27 | H11 | 179.7° | 179.7° |
| C27 | C22 | C23 | C24 | 1.2° | 0.2° |
| C22 | C27 | C26 | H11 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 1.0° | 0.0° |
| C22 | C27 | C26 | H5 | 179.0° | 180.0° |
| C27 | C22 | C23 | H10 | 178.8° | 179.7° |
| C23 | C24 | C25 | H4 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.5° | 0.3° |
| C23 | C24 | C25 | H1 | 179.5° | 180.0° |
| C27 | C26 | C25 | C24 | 1.4° | 0.3° |
| C27 | C26 | C25 | H5 | 180.0° | 180.0° |
| C27 | C26 | C25 | H1 | 178.6° | 180.0° |
| C24 | C25 | C26 | H1 | 180.0° | 179.7° |
| C24 | C25 | C26 | H5 | 178.6° | 179.7° |
| C25 | C24 | C23 | H10 | 179.2° | 180.0° |
| C26 | C25 | C24 | H4 | 179.5° | 179.8° |
| C25 | C26 | C27 | H11 | 179.0° | 180.0° |
| H1 | C25 | C24 | H4 | 0.5° | 0.1° |
| H1 | C25 | C26 | H5 | 1.4° | 0.0° |
| H2 | C15 | C14 | H3 | 0.3° | 0.0° |
| H2 | C15 | C16 | H6 | 0.1° | 0.2° |
| H3 | C14 | C13 | H8 | 0.4° | 0.1° |
| H4 | C24 | C23 | H10 | 0.8° | 0.1° |
| H5 | C26 | C27 | H11 | 1.0° | 0.0° |
| H7 | C9 | C10 | H13 | 0.2° | 0.0° |
| H9 | C4 | C1 | H12 | 1.0° | 0.3° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H15 | C29 | C28 | H23 | 63.6° | 180.0° |
| H16 | C29 | C28 | H23 | 176.4° | 60.0° |
| H17 | C29 | C28 | H23 | 56.4° | 60.0° |
| H18 | C30 | H19 | H20 | 120.0° | 120.0° |
| H18 | C30 | C28 | H23 | 57.1° | 60.0° |
| H19 | C30 | C28 | H23 | 62.9° | 60.0° |
| H20 | C30 | C28 | H23 | 177.1° | 180.0° |
