421
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.47Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.57Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.51Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C11 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.41Å | 1.49Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.44Å | Aromatic |
| C7 | N14 | sing | 1.39Å | 1.47Å | |
| C8 | C9 | sing | 1.40Å | 1.50Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C25 | sing | 1.48Å | 1.47Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N12 | sing | 1.38Å | 1.40Å | |
| C11 | N13 | doub | 1.30Å | 1.30Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N14 | C15 | sing | 1.35Å | 1.36Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.48Å | 1.54Å | |
| C15 | O17 | doub | 1.22Å | 1.25Å | |
| C16 | C18 | doub | 1.40Å | 1.51Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.51Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.47Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.48Å | Aromatic |
| C21 | O24 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | sing | 1.51Å | 1.61Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C25 | O26 | doub | 1.21Å | 1.22Å | |
| C25 | O27 | sing | 1.35Å | 1.36Å | |
| O27 | C28 | sing | 1.45Å | 1.44Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 119.7° |
| C2 | C1 | C10 | 122.3° | 120.8° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | C10 | 118.7° | 119.5° |
| C1 | C6 | C5 | 117.3° | 119.5° |
| C1 | C6 | C7 | 119.4° | 119.6° |
| C1 | C10 | C9 | 120.4° | 119.7° |
| C1 | C10 | H10 | 119.8° | 120.2° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 122.7° | 120.9° |
| C2 | C3 | H3 | 118.7° | 119.5° |
| C4 | C3 | H3 | 118.7° | 119.6° |
| C3 | C4 | C5 | 120.2° | 120.5° |
| C3 | C4 | C11 | 120.2° | 119.7° |
| C5 | C4 | C11 | 119.6° | 119.8° |
| C4 | C5 | C6 | 120.9° | 119.6° |
| C4 | C5 | H5 | 119.6° | 120.2° |
| C4 | C11 | N12 | 121.5° | 120.0° |
| C4 | C11 | N13 | 120.2° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.2° |
| C5 | C6 | C7 | 123.3° | 120.9° |
| C6 | C7 | C8 | 116.9° | 119.9° |
| C6 | C7 | N14 | 116.3° | 120.1° |
| C8 | C7 | N14 | 126.8° | 120.1° |
| C7 | C8 | C9 | 123.1° | 120.7° |
| C7 | C8 | H8 | 118.5° | 119.6° |
| C7 | N14 | C15 | 128.3° | 120.0° |
| C7 | N14 | H14 | 115.8° | 120.0° |
| C9 | C8 | H8 | 118.4° | 119.6° |
| C8 | C9 | C10 | 121.5° | 120.6° |
| C8 | C9 | C25 | 116.9° | 119.7° |
| C10 | C9 | C25 | 121.6° | 119.7° |
| C9 | C10 | H10 | 119.8° | 120.2° |
| C9 | C25 | O26 | 123.4° | 120.0° |
| C9 | C25 | O27 | 110.1° | 120.0° |
| N12 | C11 | N13 | 118.3° | 120.0° |
| C11 | N12 | H121 | 126.0° | 120.0° |
| C11 | N12 | H122 | 108.0° | 120.0° |
| C11 | N13 | H13 | 108.0° | 120.0° |
| H121 | N12 | H122 | 126.0° | 120.0° |
| C15 | N14 | H14 | 115.9° | 120.0° |
| N14 | C15 | C16 | 122.1° | 120.0° |
| N14 | C15 | O17 | 117.8° | 120.0° |
| C16 | C15 | O17 | 120.0° | 120.0° |
| C15 | C16 | C18 | 120.7° | 120.1° |
| C15 | C16 | C22 | 119.9° | 120.1° |
| C18 | C16 | C22 | 119.4° | 119.7° |
| C16 | C18 | C19 | 119.9° | 120.0° |
| C16 | C18 | H18 | 120.1° | 120.0° |
| C16 | C22 | C21 | 118.1° | 119.8° |
| C16 | C22 | C23 | 122.8° | 120.1° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.2° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C20 | C19 | H19 | 120.0° | 119.9° |
| C19 | C20 | C21 | 122.2° | 120.2° |
| C19 | C20 | H20 | 118.9° | 119.9° |
| C21 | C20 | H20 | 118.9° | 119.8° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C20 | C21 | O24 | 118.1° | 120.0° |
| C22 | C21 | O24 | 121.5° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.1° |
| C21 | O24 | H24 | 109.5° | 106.8° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| O26 | C25 | O27 | 126.4° | 120.0° |
| C25 | O27 | C28 | 119.0° | 120.0° |
| O27 | C28 | H281 | 109.5° | 109.5° |
| O27 | C28 | H282 | 109.4° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C10 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C7 | 179.1° | 180.0° |
| C2 | C1 | C10 | C9 | 179.7° | 179.7° |
| C2 | C1 | C10 | H10 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C7 | 179.6° | 179.9° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | C7 | C8 | 1.2° | 0.0° |
| C1 | C6 | C7 | N14 | 179.4° | 180.0° |
| C6 | C1 | C10 | C9 | 0.4° | 0.5° |
| C6 | C1 | C10 | H10 | 179.6° | 179.7° |
| C10 | C1 | C2 | C3 | 179.5° | 179.7° |
| C10 | C1 | C2 | H2 | 0.5° | 0.3° |
| C10 | C1 | C6 | C5 | 179.4° | 179.8° |
| C10 | C1 | C6 | C7 | 1.0° | 0.3° |
| C1 | C10 | C9 | C8 | 0.1° | 0.5° |
| C1 | C10 | C9 | H10 | 180.0° | 179.7° |
| C1 | C10 | C9 | C25 | 179.9° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C11 | 179.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | C11 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C11 | N12 | 22.8° | 0.0° |
| C3 | C4 | C11 | N13 | 157.3° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C11 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C5 | C4 | C11 | N12 | 157.7° | 180.0° |
| C5 | C4 | C11 | N13 | 22.3° | 0.0° |
| C11 | C4 | C5 | C6 | 179.7° | 180.0° |
| C11 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C11 | N12 | N13 | 179.9° | 180.0° |
| C4 | C11 | N12 | H121 | 0.0° | 0.0° |
| C4 | C11 | N12 | H122 | 180.0° | 179.9° |
| C4 | C11 | N13 | H13 | 0.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C5 | C6 | C7 | N14 | 0.2° | 0.1° |
| H5 | C5 | C6 | C7 | 0.8° | 0.0° |
| C6 | C7 | C8 | N14 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | H8 | 179.1° | 179.9° |
| C6 | C7 | N14 | C15 | 134.4° | 159.2° |
| C6 | C7 | N14 | H14 | 45.6° | 20.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | C25 | 179.7° | 180.0° |
| C8 | C7 | N14 | C15 | 44.9° | 20.7° |
| C8 | C7 | N14 | H14 | 135.0° | 159.2° |
| N14 | C7 | C8 | C9 | 179.7° | 180.0° |
| N14 | C7 | C8 | H8 | 0.3° | 0.0° |
| C7 | N14 | C15 | H14 | 180.0° | 179.9° |
| C7 | N14 | C15 | C16 | 19.3° | 175.0° |
| C7 | N14 | C15 | O17 | 160.3° | 5.0° |
| C8 | C9 | C10 | C25 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C8 | C9 | C25 | O26 | 1.3° | 0.0° |
| C8 | C9 | C25 | O27 | 178.2° | 180.0° |
| H8 | C8 | C9 | C10 | 179.7° | 179.7° |
| H8 | C8 | C9 | C25 | 0.3° | 0.0° |
| C10 | C9 | C25 | O26 | 178.7° | 179.7° |
| C10 | C9 | C25 | O27 | 1.8° | 0.3° |
| C25 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C25 | O26 | O27 | 179.5° | 180.0° |
| C9 | C25 | O27 | C28 | 151.7° | 180.0° |
| C11 | N12 | H121 | H122 | 180.0° | 180.0° |
| N12 | C11 | N13 | H13 | 180.0° | 0.0° |
| N13 | C11 | N12 | H121 | 179.9° | 180.0° |
| N13 | C11 | N12 | H122 | 0.1° | 0.0° |
| N14 | C15 | C16 | O17 | 179.5° | 180.0° |
| N14 | C15 | C16 | C18 | 69.3° | 7.4° |
| N14 | C15 | C16 | C22 | 111.3° | 173.0° |
| H14 | N14 | C15 | C16 | 160.8° | 4.9° |
| H14 | N14 | C15 | O17 | 19.7° | 175.1° |
| C15 | C16 | C18 | C22 | 179.3° | 179.7° |
| C15 | C16 | C18 | C19 | 179.8° | 180.0° |
| C15 | C16 | C18 | H18 | 0.2° | 0.0° |
| C15 | C16 | C22 | C21 | 179.7° | 179.7° |
| C15 | C16 | C22 | C23 | 1.0° | 0.3° |
| O17 | C15 | C16 | C18 | 111.2° | 172.7° |
| O17 | C15 | C16 | C22 | 68.2° | 7.0° |
| C16 | C18 | C19 | H18 | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 0.9° | 0.0° |
| C16 | C18 | C19 | H19 | 179.1° | 180.0° |
| C18 | C16 | C22 | C21 | 1.0° | 0.6° |
| C18 | C16 | C22 | C23 | 179.6° | 180.0° |
| C22 | C16 | C18 | C19 | 0.8° | 0.3° |
| C22 | C16 | C18 | H18 | 179.2° | 179.7° |
| C16 | C22 | C21 | C20 | 1.2° | 0.6° |
| C16 | C22 | C21 | C23 | 178.7° | 179.4° |
| C16 | C22 | C21 | O24 | 179.8° | 179.7° |
| C16 | C22 | C23 | H231 | 125.9° | 83.3° |
| C16 | C22 | C23 | H232 | 5.9° | 36.9° |
| C16 | C22 | C23 | H233 | 114.1° | 156.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.0° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.1° | 180.0° |
| H18 | C18 | C19 | H19 | 0.9° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.3° | 0.3° |
| C19 | C20 | C21 | O24 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 178.9° | 180.0° |
| H19 | C19 | C20 | H20 | 1.1° | 0.0° |
| C20 | C21 | C22 | O24 | 178.7° | 179.7° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C20 | C21 | O24 | H24 | 80.9° | 90.0° |
| H20 | C20 | C21 | C22 | 178.7° | 179.7° |
| H20 | C20 | C21 | O24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H231 | 55.4° | 97.3° |
| C21 | C22 | C23 | H232 | 175.4° | 142.5° |
| C21 | C22 | C23 | H233 | 64.6° | 22.6° |
| C22 | C21 | O24 | H24 | 100.4° | 89.7° |
| O24 | C21 | C22 | C23 | 1.4° | 0.3° |
| C22 | C23 | H231 | H232 | 120.0° | 120.1° |
| C22 | C23 | H231 | H233 | 120.0° | 119.9° |
| C22 | C23 | H232 | H233 | 120.0° | 119.9° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| O26 | C25 | O27 | C28 | 28.8° | 0.0° |
| C25 | O27 | C28 | H281 | 60.4° | 180.0° |
| C25 | O27 | C28 | H282 | 59.7° | 60.0° |
| C25 | O27 | C28 | H283 | 179.7° | 60.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
