RPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.33Å | |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.37Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| N07 | C14 | sing | 1.35Å | 1.33Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.46Å | |
| C16 | N15 | sing | 1.35Å | 1.45Å | |
| C16 | C18 | sing | 1.51Å | 1.52Å | |
| C04 | C02 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | doub | 1.22Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | doub | 1.34Å | 1.40Å | Aromatic |
| C21 | N22 | sing | 1.37Å | 1.33Å | Aromatic |
| C20 | C28 | sing | 1.47Å | 1.40Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| C28 | C23 | doub | 1.41Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| 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) |
| C09 | C10 | C11 | 119.9° | 120.1° |
| C10 | C09 | C08 | 120.0° | 119.9° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C10 | C09 | H8 | 120.0° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C09 | C08 | N07 | 119.8° | 120.0° |
| C09 | C08 | C13 | 120.0° | 119.9° |
| C08 | C09 | H8 | 120.0° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H9 | 119.8° | 119.9° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| N07 | C08 | C13 | 120.2° | 120.1° |
| C08 | N07 | N06 | 125.0° | 125.7° |
| C08 | N07 | C14 | 126.7° | 125.8° |
| C08 | C13 | C12 | 119.8° | 119.9° |
| C08 | C13 | H2 | 120.1° | 120.1° |
| N07 | N06 | C05 | 109.4° | 109.2° |
| N06 | N07 | C14 | 108.4° | 108.4° |
| N06 | C05 | C04 | 107.5° | 108.3° |
| N06 | C05 | H7 | 126.3° | 125.9° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| O17 | C16 | N15 | 121.1° | 120.0° |
| O17 | C16 | C18 | 118.7° | 120.0° |
| N07 | C14 | C04 | 107.6° | 107.2° |
| N07 | C14 | N15 | 129.0° | 126.4° |
| C05 | C04 | C14 | 107.1° | 106.9° |
| C05 | C04 | C02 | 126.0° | 126.6° |
| C04 | C05 | H7 | 126.3° | 125.8° |
| C04 | C14 | N15 | 123.4° | 126.4° |
| C14 | C04 | C02 | 126.9° | 126.5° |
| C14 | N15 | C16 | 121.1° | 120.0° |
| C14 | N15 | H11 | 119.4° | 120.0° |
| N15 | C16 | C18 | 120.2° | 120.1° |
| C16 | N15 | H11 | 119.5° | 120.0° |
| C16 | C18 | C19 | 116.8° | 109.5° |
| C16 | C18 | H12 | 107.6° | 109.5° |
| C16 | C18 | H13 | 107.6° | 109.5° |
| C04 | C02 | O03 | 119.0° | 120.0° |
| C04 | C02 | O01 | 121.4° | 120.0° |
| C18 | C19 | C20 | 104.7° | 109.5° |
| C19 | C18 | H12 | 107.6° | 109.5° |
| C19 | C18 | H13 | 107.6° | 109.5° |
| C18 | C19 | H14 | 110.7° | 109.5° |
| C18 | C19 | H15 | 110.7° | 109.5° |
| O03 | C02 | O01 | 119.6° | 120.0° |
| C02 | O01 | H6 | 109.5° | 117.0° |
| C19 | C20 | C21 | 127.1° | 126.5° |
| C19 | C20 | C28 | 126.1° | 126.5° |
| C20 | C19 | H14 | 110.7° | 109.5° |
| C20 | C19 | H15 | 110.6° | 109.5° |
| C20 | C21 | N22 | 108.6° | 109.9° |
| C21 | C20 | C28 | 106.8° | 107.0° |
| C20 | C21 | H3 | 125.7° | 125.0° |
| C21 | N22 | C23 | 109.5° | 109.9° |
| N22 | C21 | H3 | 125.7° | 125.1° |
| C21 | N22 | H16 | 125.2° | 125.0° |
| C20 | C28 | C23 | 105.8° | 106.0° |
| C20 | C28 | C27 | 132.0° | 134.0° |
| N22 | C23 | C28 | 109.3° | 107.2° |
| N22 | C23 | C24 | 131.0° | 133.5° |
| C23 | N22 | H16 | 125.3° | 125.1° |
| C23 | C28 | C27 | 122.2° | 120.0° |
| C28 | C23 | C24 | 119.7° | 119.3° |
| C28 | C27 | C26 | 118.0° | 119.7° |
| C28 | C27 | H18 | 121.0° | 120.1° |
| C23 | C24 | C25 | 117.9° | 119.8° |
| C23 | C24 | H4 | 121.0° | 120.1° |
| C27 | C26 | C25 | 119.8° | 120.6° |
| C27 | C26 | H5 | 120.1° | 119.7° |
| C26 | C27 | H18 | 121.0° | 120.1° |
| C24 | C25 | C26 | 122.3° | 120.7° |
| C25 | C24 | H4 | 121.0° | 120.1° |
| C24 | C25 | H17 | 118.8° | 119.7° |
| C25 | C26 | H5 | 120.1° | 119.7° |
| C26 | C25 | H17 | 118.8° | 119.7° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C08 | N07 | 179.8° | 180.0° |
| C10 | C09 | C08 | C13 | 0.4° | 0.0° |
| C09 | C10 | C11 | H9 | 179.7° | 180.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| C09 | C08 | N07 | C13 | 179.4° | 180.0° |
| C09 | C08 | N07 | N06 | 59.1° | 144.8° |
| C09 | C08 | C13 | C12 | 0.6° | 0.0° |
| C09 | C08 | N07 | C14 | 121.8° | 34.9° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C13 | H2 | 179.4° | 180.0° |
| C11 | C12 | C13 | C08 | 0.4° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C13 | H2 | 179.6° | 180.0° |
| C08 | N07 | N06 | C14 | 179.2° | 179.8° |
| C08 | N07 | N06 | C05 | 179.8° | 179.9° |
| N07 | C08 | C13 | C12 | 180.0° | 180.0° |
| C08 | N07 | C14 | C04 | 179.6° | 179.8° |
| C08 | N07 | C14 | N15 | 1.8° | 0.2° |
| N07 | C08 | C13 | H2 | 0.0° | 0.0° |
| N07 | C08 | C09 | H8 | 0.2° | 0.0° |
| C13 | C08 | N07 | N06 | 121.5° | 35.2° |
| C08 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C08 | N07 | C14 | 57.6° | 145.1° |
| C13 | C08 | C09 | H8 | 179.6° | 180.0° |
| C08 | C13 | C12 | H10 | 179.6° | 180.0° |
| N07 | N06 | C05 | C04 | 0.2° | 0.1° |
| N06 | N07 | C14 | C04 | 1.2° | 0.4° |
| N06 | N07 | C14 | N15 | 179.0° | 180.0° |
| N07 | N06 | C05 | H7 | 179.8° | 180.0° |
| C05 | N06 | N07 | C14 | 0.6° | 0.3° |
| N06 | C05 | C04 | H7 | 180.0° | 179.9° |
| N06 | C05 | C04 | C14 | 1.0° | 0.2° |
| N06 | C05 | C04 | C02 | 179.5° | 180.0° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| O17 | C16 | N15 | C14 | 1.3° | 6.5° |
| O17 | C16 | N15 | C18 | 178.9° | 180.0° |
| O17 | C16 | C18 | C19 | 111.4° | 0.0° |
| O17 | C16 | N15 | H11 | 178.8° | 173.4° |
| O17 | C16 | C18 | H12 | 127.5° | 120.0° |
| O17 | C16 | C18 | H13 | 9.6° | 120.1° |
| N07 | C14 | C04 | C05 | 1.3° | 0.3° |
| N07 | C14 | C04 | N15 | 177.9° | 179.6° |
| N07 | C14 | N15 | C16 | 46.9° | 53.5° |
| N07 | C14 | C04 | C02 | 179.8° | 179.8° |
| N07 | C14 | N15 | H11 | 133.1° | 126.4° |
| C05 | C04 | C14 | C02 | 178.5° | 179.8° |
| C05 | C04 | C14 | N15 | 179.3° | 180.0° |
| C05 | C04 | C02 | O03 | 5.8° | 179.9° |
| C05 | C04 | C02 | O01 | 175.2° | 0.0° |
| C04 | C14 | N15 | C16 | 130.6° | 126.1° |
| C14 | C04 | C02 | O03 | 172.4° | 0.3° |
| C14 | C04 | C02 | O01 | 6.5° | 179.8° |
| C14 | C04 | C05 | H7 | 179.1° | 179.8° |
| C04 | C14 | N15 | H11 | 49.4° | 54.0° |
| C14 | N15 | C16 | H11 | 180.0° | 179.9° |
| C14 | N15 | C16 | C18 | 177.7° | 173.5° |
| N15 | C14 | C04 | C02 | 2.2° | 0.2° |
| N15 | C16 | C18 | C19 | 69.6° | 180.0° |
| N15 | C16 | C18 | H12 | 51.4° | 60.0° |
| N15 | C16 | C18 | H13 | 169.3° | 59.9° |
| C16 | C18 | C19 | H12 | 121.1° | 120.0° |
| C16 | C18 | C19 | H13 | 121.0° | 120.0° |
| C16 | C18 | C19 | C20 | 162.1° | 180.0° |
| C18 | C16 | N15 | H11 | 2.3° | 6.6° |
| C16 | C18 | H12 | H13 | 116.7° | 119.9° |
| C16 | C18 | C19 | H14 | 78.6° | 60.0° |
| C16 | C18 | C19 | H15 | 42.9° | 60.0° |
| C04 | C02 | O03 | O01 | 179.0° | 180.0° |
| C04 | C02 | O01 | H6 | 179.0° | 180.0° |
| C02 | C04 | C05 | H7 | 0.5° | 0.0° |
| C18 | C19 | C20 | H14 | 119.2° | 120.0° |
| C18 | C19 | C20 | H15 | 119.2° | 120.0° |
| C18 | C19 | C20 | C21 | 37.1° | 94.7° |
| C18 | C19 | C20 | C28 | 142.0° | 85.0° |
| C19 | C18 | H12 | H13 | 116.7° | 120.0° |
| C18 | C19 | H14 | H15 | 122.2° | 120.0° |
| O03 | C02 | O01 | H6 | 0.0° | 0.0° |
| C19 | C20 | C21 | C28 | 179.2° | 179.8° |
| C19 | C20 | C21 | N22 | 179.5° | 179.7° |
| C19 | C20 | C28 | C23 | 179.5° | 179.8° |
| C19 | C20 | C28 | C27 | 0.6° | 0.2° |
| C19 | C20 | C21 | H3 | 0.5° | 0.3° |
| C20 | C19 | C18 | H12 | 41.0° | 60.0° |
| C20 | C19 | C18 | H13 | 76.9° | 60.0° |
| C20 | C19 | H14 | H15 | 122.2° | 120.0° |
| C20 | C21 | N22 | H3 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.2° | 0.1° |
| C21 | C20 | C28 | C23 | 0.3° | 0.0° |
| C21 | C20 | C28 | C27 | 179.9° | 180.0° |
| C21 | C20 | C19 | H14 | 82.2° | 25.3° |
| C21 | C20 | C19 | H15 | 156.3° | 145.3° |
| C20 | C21 | N22 | H16 | 179.8° | 179.9° |
| N22 | C21 | C20 | C28 | 0.3° | 0.0° |
| C21 | N22 | C23 | H16 | 180.0° | 179.9° |
| C21 | N22 | C23 | C28 | 0.0° | 0.1° |
| C21 | N22 | C23 | C24 | 179.7° | 179.9° |
| C20 | C28 | C23 | N22 | 0.2° | 0.0° |
| C20 | C28 | C23 | C27 | 179.8° | 180.0° |
| C20 | C28 | C23 | C24 | 179.9° | 179.9° |
| C20 | C28 | C27 | C26 | 179.8° | 180.0° |
| C28 | C20 | C21 | H3 | 179.7° | 180.0° |
| C28 | C20 | C19 | H14 | 98.7° | 155.0° |
| C28 | C20 | C19 | H15 | 22.8° | 35.0° |
| C20 | C28 | C27 | H18 | 0.2° | 0.0° |
| N22 | C23 | C28 | C24 | 179.7° | 179.9° |
| N22 | C23 | C28 | C27 | 180.0° | 180.0° |
| N22 | C23 | C24 | C25 | 179.2° | 179.9° |
| C23 | N22 | C21 | H3 | 179.8° | 179.9° |
| N22 | C23 | C24 | H4 | 0.8° | 0.1° |
| C23 | C28 | C27 | C26 | 0.0° | 0.0° |
| C28 | C23 | C24 | C25 | 0.5° | 0.0° |
| C28 | C23 | C24 | H4 | 179.5° | 179.9° |
| C28 | C23 | N22 | H16 | 180.0° | 179.9° |
| C23 | C28 | C27 | H18 | 180.0° | 179.9° |
| C27 | C28 | C23 | C24 | 0.2° | 0.1° |
| C28 | C27 | C26 | H18 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.9° | 0.1° |
| C28 | C27 | C26 | H5 | 179.2° | 179.9° |
| C23 | C24 | C25 | H4 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.4° | 0.1° |
| C24 | C23 | N22 | H16 | 0.3° | 0.2° |
| C23 | C24 | C25 | H17 | 178.6° | 180.0° |
| C27 | C26 | C25 | C24 | 1.6° | 0.1° |
| C27 | C26 | C25 | H5 | 180.0° | 179.9° |
| C27 | C26 | C25 | H17 | 178.3° | 180.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C24 | C25 | C26 | H5 | 178.4° | 180.0° |
| C26 | C25 | C24 | H4 | 178.6° | 180.0° |
| C25 | C26 | C27 | H18 | 179.1° | 180.0° |
| H1 | C10 | C09 | H8 | 0.0° | 0.3° |
| H1 | C10 | C11 | H9 | 0.3° | 0.3° |
| H2 | C13 | C12 | H10 | 0.3° | 0.0° |
| H3 | C21 | N22 | H16 | 0.2° | 0.1° |
| H4 | C24 | C25 | H17 | 1.4° | 0.1° |
| H5 | C26 | C25 | H17 | 1.6° | 0.1° |
| H5 | C26 | C27 | H18 | 0.8° | 0.1° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
| H12 | C18 | C19 | H14 | 160.3° | 60.0° |
| H12 | C18 | C19 | H15 | 78.2° | NaN° |
| H13 | C18 | C19 | H14 | 42.4° | 179.9° |
| H13 | C18 | C19 | H15 | 163.9° | 60.0° |
