RPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.41Å | 1.37Å | Aromatic |
| C23 | N22 | sing | 1.38Å | 1.34Å | Aromatic |
| C28 | C20 | sing | 1.47Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.32Å | Aromatic |
| O03 | C02 | doub | 1.22Å | 1.27Å | |
| C20 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C17 | O16 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | sing | 1.35Å | 1.26Å | |
| O16 | C15 | sing | 1.35Å | 1.40Å | |
| C02 | C04 | sing | 1.47Å | 1.54Å | |
| C15 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N07 | sing | 1.35Å | 1.33Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.40Å | 1.32Å | |
| N07 | N06 | sing | 1.40Å | 1.36Å | Aromatic |
| C05 | N06 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 120.2° | 120.7° |
| C25 | C26 | C27 | 118.9° | 120.5° |
| C25 | C26 | H7 | 120.6° | 119.8° |
| C26 | C25 | H17 | 119.9° | 119.6° |
| C25 | C24 | C23 | 121.1° | 119.8° |
| C25 | C24 | H6 | 119.4° | 120.1° |
| C24 | C25 | H17 | 119.9° | 119.7° |
| C26 | C27 | C28 | 121.0° | 119.7° |
| C27 | C26 | H7 | 120.5° | 119.7° |
| C26 | C27 | H18 | 119.5° | 120.1° |
| C24 | C23 | C28 | 118.8° | 119.3° |
| C24 | C23 | N22 | 132.3° | 133.5° |
| C23 | C24 | H6 | 119.5° | 120.1° |
| C27 | C28 | C23 | 120.0° | 120.0° |
| C27 | C28 | C20 | 134.3° | 134.0° |
| C28 | C27 | H18 | 119.5° | 120.1° |
| C28 | C23 | N22 | 108.9° | 107.2° |
| C23 | C28 | C20 | 105.6° | 106.0° |
| C23 | N22 | C21 | 110.7° | 109.9° |
| C23 | N22 | H16 | 124.6° | 125.1° |
| C28 | C20 | C21 | 107.5° | 107.0° |
| C28 | C20 | C19 | 125.8° | 126.5° |
| N22 | C21 | C20 | 107.3° | 109.9° |
| N22 | C21 | H5 | 126.4° | 125.1° |
| C21 | N22 | H16 | 124.6° | 125.0° |
| O03 | C02 | O01 | 118.9° | 120.0° |
| O03 | C02 | C04 | 121.6° | 120.0° |
| C21 | C20 | C19 | 126.8° | 126.5° |
| C20 | C21 | H5 | 126.3° | 125.0° |
| C20 | C19 | C18 | 110.6° | 109.4° |
| C20 | C19 | H14 | 109.2° | 109.4° |
| C20 | C19 | H15 | 109.2° | 109.5° |
| O16 | C17 | C18 | 109.5° | 109.4° |
| C17 | O16 | C15 | 112.4° | 116.9° |
| O16 | C17 | H3 | 109.5° | 109.5° |
| O16 | C17 | H4 | 109.5° | 109.5° |
| C17 | C18 | C19 | 111.9° | 109.5° |
| C18 | C17 | H3 | 109.5° | 109.4° |
| C18 | C17 | H4 | 109.5° | 109.4° |
| C17 | C18 | H12 | 108.9° | 109.4° |
| C17 | C18 | H13 | 108.9° | 109.4° |
| C19 | C18 | H12 | 108.9° | 109.5° |
| C19 | C18 | H13 | 108.9° | 109.5° |
| C18 | C19 | H14 | 109.2° | 109.5° |
| C18 | C19 | H15 | 109.2° | 109.5° |
| O01 | C02 | C04 | 119.5° | 120.0° |
| C02 | O01 | H8 | 109.5° | 116.9° |
| O16 | C15 | C04 | 127.4° | 126.5° |
| O16 | C15 | N07 | 124.7° | 126.4° |
| C02 | C04 | C15 | 129.0° | 126.5° |
| C02 | C04 | C05 | 125.4° | 126.5° |
| C04 | C15 | N07 | 107.9° | 107.2° |
| C15 | C04 | C05 | 105.5° | 107.0° |
| C15 | N07 | C08 | 124.6° | 125.8° |
| C15 | N07 | N06 | 109.4° | 108.5° |
| C04 | C05 | N06 | 108.9° | 108.2° |
| C04 | C05 | H9 | 125.6° | 125.9° |
| C08 | N07 | N06 | 126.0° | 125.7° |
| N07 | C08 | C14 | 119.5° | 120.0° |
| N07 | C08 | C09 | 120.8° | 120.1° |
| N07 | N06 | C05 | 108.3° | 109.2° |
| N06 | C05 | H9 | 125.6° | 125.9° |
| C08 | C14 | C13 | 120.1° | 119.9° |
| C14 | C08 | C09 | 119.7° | 119.9° |
| C08 | C14 | H11 | 120.0° | 120.0° |
| C14 | C13 | C11 | 120.5° | 120.1° |
| C14 | C13 | H2 | 119.8° | 119.9° |
| C13 | C14 | H11 | 119.9° | 120.1° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C08 | C09 | H10 | 120.0° | 120.0° |
| C13 | C11 | C10 | 120.0° | 120.0° |
| C13 | C11 | F12 | 118.8° | 120.0° |
| C11 | C13 | H2 | 119.7° | 120.0° |
| C09 | C10 | C11 | 119.7° | 120.1° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H10 | 120.0° | 120.0° |
| C10 | C11 | F12 | 121.2° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H17 | 180.0° | 179.9° |
| C25 | C26 | C27 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.6° | 0.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C26 | C25 | C24 | H6 | 179.4° | 180.0° |
| C25 | C26 | C27 | H18 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C24 | C23 | H6 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.7° | 0.0° |
| C25 | C24 | C23 | N22 | 179.4° | 179.6° |
| C24 | C25 | C26 | H7 | 179.6° | 180.0° |
| C26 | C27 | C28 | H18 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.3° | 0.0° |
| C26 | C27 | C28 | C20 | 179.6° | 180.0° |
| C27 | C26 | C25 | H17 | 179.7° | 180.0° |
| C24 | C23 | C28 | C27 | 0.5° | 0.0° |
| C24 | C23 | C28 | N22 | 179.9° | 179.7° |
| C24 | C23 | C28 | C20 | 180.0° | 180.0° |
| C24 | C23 | N22 | C21 | 179.7° | 179.9° |
| C24 | C23 | N22 | H16 | 0.3° | 0.3° |
| C23 | C24 | C25 | H17 | 179.4° | 180.0° |
| C27 | C28 | C23 | C20 | 179.5° | 180.0° |
| C27 | C28 | C23 | N22 | 179.6° | 179.7° |
| C27 | C28 | C20 | C21 | 179.7° | 180.0° |
| C27 | C28 | C20 | C19 | 0.8° | 0.2° |
| C28 | C27 | C26 | H7 | 179.8° | 180.0° |
| C28 | C23 | N22 | C21 | 0.2° | 0.4° |
| C23 | C28 | C20 | C21 | 0.3° | 0.0° |
| C23 | C28 | C20 | C19 | 179.9° | 179.8° |
| C28 | C23 | C24 | H6 | 179.3° | 180.0° |
| C28 | C23 | N22 | H16 | 179.8° | 180.0° |
| C23 | C28 | C27 | H18 | 179.7° | 180.0° |
| N22 | C23 | C28 | C20 | 0.1° | 0.3° |
| C23 | N22 | C21 | H16 | 180.0° | 179.6° |
| C23 | N22 | C21 | C20 | 0.3° | 0.4° |
| C23 | N22 | C21 | H5 | 179.6° | 179.5° |
| N22 | C23 | C24 | H6 | 0.6° | 0.4° |
| C28 | C20 | C21 | N22 | 0.4° | 0.2° |
| C28 | C20 | C21 | C19 | 179.6° | 179.8° |
| C28 | C20 | C19 | C18 | 57.1° | 84.7° |
| C28 | C20 | C21 | H5 | 179.6° | 179.7° |
| C28 | C20 | C19 | H14 | 177.3° | 155.3° |
| C28 | C20 | C19 | H15 | 63.0° | 35.3° |
| C20 | C28 | C27 | H18 | 0.4° | 0.0° |
| N22 | C21 | C20 | H5 | 180.0° | 180.0° |
| N22 | C21 | C20 | C19 | 179.9° | 180.0° |
| O03 | C02 | O01 | C04 | 179.3° | 179.9° |
| O03 | C02 | C04 | C15 | 31.6° | 0.1° |
| O03 | C02 | C04 | C05 | 148.0° | 180.0° |
| O03 | C02 | O01 | H8 | 0.0° | 0.0° |
| C21 | C20 | C19 | C18 | 122.4° | 95.0° |
| C21 | C20 | C19 | H14 | 2.2° | 25.0° |
| C21 | C20 | C19 | H15 | 117.5° | 145.0° |
| C20 | C21 | N22 | H16 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 106.0° | 180.0° |
| C20 | C19 | C18 | H14 | 120.2° | 120.0° |
| C20 | C19 | C18 | H15 | 120.2° | 120.0° |
| C19 | C20 | C21 | H5 | 0.0° | 0.1° |
| C20 | C19 | C18 | H12 | 133.6° | 60.0° |
| C20 | C19 | C18 | H13 | 14.3° | 60.0° |
| C20 | C19 | H14 | H15 | 119.5° | 120.0° |
| O16 | C17 | C18 | H3 | 120.0° | 120.0° |
| O16 | C17 | C18 | H4 | 120.0° | 120.0° |
| O16 | C17 | C18 | C19 | 163.4° | 180.0° |
| C17 | O16 | C15 | C04 | 68.6° | 93.9° |
| C17 | O16 | C15 | N07 | 110.8° | 86.5° |
| O16 | C17 | H3 | H4 | 120.0° | 120.1° |
| O16 | C17 | C18 | H12 | 76.2° | 60.0° |
| O16 | C17 | C18 | H13 | 43.1° | 60.0° |
| C17 | C18 | C19 | H12 | 120.4° | 120.0° |
| C17 | C18 | C19 | H13 | 120.4° | 120.0° |
| C18 | C17 | O16 | C15 | 87.5° | 175.3° |
| C18 | C17 | H3 | H4 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 118.9° | 119.9° |
| C17 | C18 | C19 | H14 | 133.8° | 60.0° |
| C17 | C18 | C19 | H15 | 14.2° | 60.0° |
| C19 | C18 | C17 | H3 | 43.5° | 60.0° |
| C19 | C18 | C17 | H4 | 76.6° | 60.0° |
| C19 | C18 | H12 | H13 | 118.9° | 120.1° |
| C18 | C19 | H14 | H15 | 119.5° | 120.0° |
| O01 | C02 | C04 | C15 | 149.2° | 180.0° |
| O01 | C02 | C04 | C05 | 31.3° | 0.1° |
| O16 | C15 | C04 | C02 | 0.0° | 0.2° |
| O16 | C15 | C04 | N07 | 179.4° | 179.7° |
| O16 | C15 | C04 | C05 | 179.6° | 179.7° |
| O16 | C15 | N07 | C08 | 1.0° | 0.3° |
| O16 | C15 | N07 | N06 | 179.7° | 179.7° |
| C15 | O16 | C17 | H3 | 152.5° | 55.3° |
| C15 | O16 | C17 | H4 | 32.5° | 64.8° |
| C02 | C04 | C15 | C05 | 179.6° | 179.9° |
| C02 | C04 | C15 | N07 | 179.4° | 179.9° |
| C02 | C04 | C05 | N06 | 179.6° | 179.9° |
| C04 | C02 | O01 | H8 | 179.3° | 179.9° |
| C02 | C04 | C05 | H9 | 0.4° | 0.1° |
| C04 | C15 | N07 | C08 | 179.6° | 180.0° |
| C04 | C15 | N07 | N06 | 0.3° | 0.0° |
| C15 | C04 | C05 | N06 | 0.0° | 0.0° |
| C15 | C04 | C05 | H9 | 179.9° | 180.0° |
| N07 | C15 | C04 | C05 | 0.2° | 0.0° |
| C15 | N07 | C08 | N06 | 179.2° | 180.0° |
| C15 | N07 | N06 | C05 | 0.3° | 0.0° |
| C15 | N07 | C08 | C14 | 88.4° | 41.3° |
| C15 | N07 | C08 | C09 | 91.1° | 138.7° |
| C04 | C05 | N06 | N07 | 0.1° | 0.0° |
| C04 | C05 | N06 | H9 | 180.0° | 180.0° |
| C08 | N07 | N06 | C05 | 179.6° | 180.0° |
| N07 | C08 | C14 | C09 | 179.6° | 179.9° |
| N07 | C08 | C14 | C13 | 179.7° | 179.7° |
| N07 | C08 | C09 | C10 | 179.3° | 180.0° |
| N07 | C08 | C09 | H10 | 0.7° | 0.0° |
| N07 | C08 | C14 | H11 | 0.3° | 0.1° |
| N06 | N07 | C08 | C14 | 90.8° | 138.7° |
| N06 | N07 | C08 | C09 | 89.7° | 41.2° |
| N07 | N06 | C05 | H9 | 179.9° | 180.0° |
| C08 | C14 | C13 | H11 | 180.0° | 179.6° |
| C08 | C14 | C13 | C11 | 0.4° | 0.3° |
| C14 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C14 | C13 | H2 | 179.6° | 179.7° |
| C14 | C08 | C09 | H10 | 179.7° | 179.9° |
| C13 | C14 | C08 | C09 | 0.2° | 0.3° |
| C14 | C13 | C11 | H2 | 180.0° | 179.9° |
| C14 | C13 | C11 | C10 | 0.2° | 0.0° |
| C14 | C13 | C11 | F12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.2° |
| C08 | C09 | C10 | H1 | 179.6° | 180.0° |
| C09 | C08 | C14 | H11 | 179.8° | 180.0° |
| C13 | C11 | C10 | C09 | 0.2° | 0.3° |
| C13 | C11 | C10 | F12 | 179.8° | 180.0° |
| C13 | C11 | C10 | H1 | 179.8° | 180.0° |
| C11 | C13 | C14 | H11 | 179.6° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | F12 | 179.6° | 179.8° |
| C10 | C11 | C13 | H2 | 179.8° | 180.0° |
| C11 | C10 | C09 | H10 | 179.5° | 179.8° |
| F12 | C11 | C10 | H1 | 0.4° | 0.0° |
| F12 | C11 | C13 | H2 | 0.0° | 0.1° |
| H1 | C10 | C09 | H10 | 0.5° | 0.0° |
| H2 | C13 | C14 | H11 | 0.4° | 0.0° |
| H3 | C17 | C18 | H12 | 163.8° | 180.0° |
| H3 | C17 | C18 | H13 | 76.9° | 60.1° |
| H4 | C17 | C18 | H12 | 43.8° | 60.0° |
| H4 | C17 | C18 | H13 | 163.1° | 180.0° |
| H5 | C21 | N22 | H16 | 0.4° | 0.0° |
| H6 | C24 | C25 | H17 | 0.6° | 0.1° |
| H7 | C26 | C25 | H17 | 0.3° | 0.0° |
| H7 | C26 | C27 | H18 | 0.2° | 0.0° |
| H12 | C18 | C19 | H14 | 13.4° | 59.9° |
| H12 | C18 | C19 | H15 | 106.2° | 180.0° |
| H13 | C18 | C19 | H14 | 105.8° | 180.0° |
| H13 | C18 | C19 | H15 | 134.5° | 60.0° |
