86K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | N12 | sing | 1.47Å | 1.48Å | |
| C19 | N20 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.50Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| N20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| N12 | C2 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C15 | C18 | sing | 1.48Å | 1.49Å | |
| C15 | C14 | doub | 1.31Å | 1.32Å | |
| C18 | C27 | sing | 1.47Å | 1.47Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | doub | 1.41Å | 1.41Å | Aromatic |
| C22 | N23 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.50Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.47Å | 1.48Å | |
| C6 | N4 | sing | 1.40Å | 1.41Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| N23 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | N12 | 108.6° | 108.0° |
| C17 | C16 | C15 | 109.1° | 110.4° |
| C17 | C16 | H9 | 109.6° | 109.3° |
| C17 | C16 | H10 | 109.5° | 109.2° |
| C16 | C17 | H11 | 109.7° | 109.7° |
| C16 | C17 | H12 | 109.7° | 109.8° |
| C17 | N12 | C2 | 122.4° | 121.4° |
| C17 | N12 | C13 | 115.4° | 117.3° |
| N12 | C17 | H11 | 109.7° | 109.7° |
| N12 | C17 | H12 | 109.7° | 109.8° |
| N20 | C19 | C18 | 110.3° | 109.7° |
| C19 | N20 | C22 | 110.2° | 110.4° |
| N20 | C19 | H13 | 124.9° | 125.1° |
| C19 | N20 | H20 | 124.9° | 124.9° |
| C19 | C18 | C15 | 127.6° | 126.7° |
| C19 | C18 | C27 | 105.7° | 106.5° |
| C18 | C19 | H13 | 124.8° | 125.1° |
| C16 | C15 | C18 | 120.2° | 117.8° |
| C16 | C15 | C14 | 120.6° | 124.4° |
| C15 | C16 | H9 | 109.6° | 109.3° |
| C15 | C16 | H10 | 109.5° | 109.3° |
| O1 | C2 | N12 | 119.8° | 120.0° |
| O1 | C2 | C3 | 119.4° | 120.0° |
| N20 | C22 | C27 | 107.3° | 107.2° |
| N20 | C22 | N23 | 132.9° | 133.0° |
| C22 | N20 | H20 | 124.9° | 124.8° |
| C2 | N12 | C13 | 122.2° | 121.4° |
| N12 | C2 | C3 | 120.8° | 120.0° |
| N12 | C13 | C14 | 113.2° | 109.1° |
| N12 | C13 | H17 | 108.5° | 109.5° |
| N12 | C13 | H18 | 108.5° | 109.6° |
| C2 | C3 | N4 | 114.4° | 109.5° |
| C2 | C3 | H1 | 108.2° | 109.5° |
| C2 | C3 | H2 | 108.2° | 109.4° |
| C18 | C15 | C14 | 119.2° | 117.8° |
| C15 | C18 | C27 | 126.7° | 126.8° |
| C15 | C14 | C13 | 124.3° | 123.4° |
| C15 | C14 | H19 | 117.8° | 118.3° |
| C18 | C27 | C22 | 106.5° | 106.2° |
| C18 | C27 | C26 | 134.4° | 134.2° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H6 | 119.7° | 120.1° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C9 | C8 | H7 | 120.0° | 120.0° |
| C8 | C9 | H15 | 120.1° | 119.9° |
| C7 | C6 | N4 | 118.5° | 120.0° |
| C7 | C6 | C11 | 118.7° | 119.9° |
| C6 | C7 | H6 | 119.7° | 120.1° |
| C27 | C22 | N23 | 119.8° | 119.8° |
| C22 | C27 | C26 | 119.0° | 119.6° |
| C22 | N23 | C24 | 121.7° | 121.7° |
| C14 | C13 | H17 | 108.5° | 109.3° |
| C14 | C13 | H18 | 108.6° | 109.8° |
| C13 | C14 | H19 | 117.9° | 118.3° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | H15 | 120.1° | 120.0° |
| C9 | C10 | H16 | 119.8° | 120.0° |
| C27 | C26 | C25 | 118.7° | 118.0° |
| C27 | C26 | H22 | 120.7° | 121.0° |
| C3 | N4 | C6 | 119.7° | 120.0° |
| C3 | N4 | C5 | 115.1° | 120.0° |
| N4 | C3 | H1 | 108.2° | 109.5° |
| N4 | C3 | H2 | 108.2° | 109.4° |
| N4 | C6 | C11 | 122.9° | 120.1° |
| C6 | N4 | C5 | 113.9° | 120.0° |
| C6 | C11 | C10 | 120.4° | 119.9° |
| C6 | C11 | H8 | 119.8° | 120.0° |
| N4 | C5 | H3 | 109.5° | 109.5° |
| N4 | C5 | H4 | 109.4° | 109.5° |
| N4 | C5 | H5 | 109.5° | 109.4° |
| N23 | C24 | C25 | 121.6° | 121.5° |
| N23 | C24 | H14 | 119.2° | 119.3° |
| C10 | C11 | H8 | 119.8° | 120.1° |
| C11 | C10 | H16 | 119.8° | 119.9° |
| C26 | C25 | C24 | 119.2° | 119.4° |
| C26 | C25 | H21 | 120.4° | 120.3° |
| C25 | C26 | H22 | 120.6° | 120.9° |
| C25 | C24 | H14 | 119.2° | 119.2° |
| C24 | C25 | H21 | 120.4° | 120.3° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.8° |
| H17 | C13 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | N12 | H11 | 119.9° | 119.6° |
| C16 | C17 | N12 | H12 | 119.9° | 119.7° |
| C17 | C16 | C15 | H9 | 120.0° | 120.3° |
| C17 | C16 | C15 | H10 | 119.9° | 120.1° |
| C16 | C17 | N12 | C2 | 124.6° | 117.6° |
| C16 | C17 | N12 | C13 | 56.3° | 62.3° |
| C17 | C16 | C15 | C18 | 147.0° | 161.0° |
| C17 | C16 | C15 | C14 | 30.3° | 19.3° |
| C17 | C16 | H9 | H10 | 120.1° | 119.5° |
| C16 | C17 | H11 | H12 | 120.4° | 120.8° |
| N12 | C17 | C16 | C15 | 57.8° | 45.8° |
| C17 | N12 | C2 | O1 | 0.1° | 0.3° |
| C17 | N12 | C2 | C13 | 179.1° | 180.0° |
| C17 | N12 | C2 | C3 | 179.1° | 180.0° |
| C17 | N12 | C13 | C14 | 23.9° | 43.5° |
| N12 | C17 | C16 | H9 | 62.2° | 74.5° |
| N12 | C17 | C16 | H10 | 177.7° | 165.9° |
| N12 | C17 | H11 | H12 | 120.4° | 120.7° |
| C17 | N12 | C13 | H17 | 96.7° | 163.2° |
| C17 | N12 | C13 | H18 | 144.4° | 76.8° |
| N20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | N20 | C22 | H20 | 180.0° | 179.9° |
| N20 | C19 | C18 | C15 | 179.2° | 180.0° |
| N20 | C19 | C18 | C27 | 0.0° | 0.3° |
| C19 | N20 | C22 | C27 | 0.4° | 0.1° |
| C19 | N20 | C22 | N23 | 179.6° | 179.9° |
| C19 | C18 | C15 | C16 | 34.5° | 74.9° |
| C18 | C19 | N20 | C22 | 0.3° | 0.2° |
| C19 | C18 | C15 | C27 | 179.0° | 179.6° |
| C19 | C18 | C15 | C14 | 142.7° | 105.4° |
| C19 | C18 | C27 | C22 | 0.2° | 0.4° |
| C19 | C18 | C27 | C26 | 179.5° | 179.8° |
| C18 | C19 | N20 | H20 | 179.7° | 179.9° |
| C16 | C15 | C18 | C14 | 177.3° | 179.7° |
| C16 | C15 | C18 | C27 | 146.5° | 104.7° |
| C16 | C15 | C14 | C13 | 2.7° | 1.4° |
| C15 | C16 | H9 | H10 | 120.1° | 119.6° |
| C15 | C16 | C17 | H11 | 62.1° | 165.3° |
| C15 | C16 | C17 | H12 | 177.6° | 73.9° |
| C16 | C15 | C14 | H19 | 177.3° | 178.9° |
| O1 | C2 | N12 | C3 | 179.2° | 179.7° |
| O1 | C2 | N12 | C13 | 179.2° | 179.7° |
| O1 | C2 | C3 | N4 | 6.3° | 0.0° |
| O1 | C2 | C3 | H1 | 127.1° | 120.0° |
| O1 | C2 | C3 | H2 | 114.4° | 119.9° |
| N20 | C22 | C27 | C18 | 0.3° | 0.3° |
| N20 | C22 | C27 | N23 | 180.0° | 179.9° |
| N20 | C22 | C27 | C26 | 179.8° | 179.8° |
| N20 | C22 | N23 | C24 | 179.1° | 180.0° |
| C22 | N20 | C19 | H13 | 179.8° | 179.9° |
| C2 | N12 | C13 | C14 | 157.0° | 136.5° |
| N12 | C2 | C3 | N4 | 174.5° | 179.7° |
| N12 | C2 | C3 | H1 | 53.7° | 60.2° |
| N12 | C2 | C3 | H2 | 64.8° | 59.8° |
| C2 | N12 | C17 | H11 | 115.5° | 1.9° |
| C2 | N12 | C17 | H12 | 4.7° | 122.7° |
| C2 | N12 | C13 | H17 | 82.5° | 16.8° |
| C2 | N12 | C13 | H18 | 36.4° | 103.3° |
| C13 | N12 | C2 | C3 | 0.0° | 0.0° |
| N12 | C13 | C14 | C15 | 7.1° | 11.6° |
| N12 | C13 | C14 | H17 | 120.5° | 119.8° |
| N12 | C13 | C14 | H18 | 120.5° | 120.1° |
| C13 | N12 | C17 | H11 | 63.6° | 178.1° |
| C13 | N12 | C17 | H12 | 176.1° | 57.4° |
| N12 | C13 | H17 | H18 | 118.3° | 120.1° |
| N12 | C13 | C14 | H19 | 172.9° | 168.8° |
| C2 | C3 | N4 | H1 | 120.7° | 120.1° |
| C2 | C3 | N4 | H2 | 120.7° | 119.9° |
| C2 | C3 | N4 | C6 | 65.4° | 90.0° |
| C2 | C3 | N4 | C5 | 153.2° | 89.9° |
| C2 | C3 | H1 | H2 | 117.7° | 120.0° |
| C15 | C18 | C27 | C22 | 179.0° | 180.0° |
| C18 | C15 | C14 | C13 | 179.9° | 178.9° |
| C15 | C18 | C27 | C26 | 0.4° | 0.1° |
| C18 | C15 | C16 | H9 | 93.1° | 78.7° |
| C18 | C15 | C16 | H10 | 27.0° | 41.0° |
| C15 | C18 | C19 | H13 | 0.8° | 0.1° |
| C18 | C15 | C14 | H19 | 0.0° | 0.7° |
| C14 | C15 | C18 | C27 | 36.2° | 75.0° |
| C15 | C14 | C13 | H19 | 180.0° | 179.6° |
| C14 | C15 | C16 | H9 | 89.7° | 101.0° |
| C14 | C15 | C16 | H10 | 150.2° | 139.4° |
| C15 | C14 | C13 | H17 | 127.6° | 131.4° |
| C15 | C14 | C13 | H18 | 113.5° | 108.5° |
| C18 | C27 | C22 | C26 | 179.5° | 179.9° |
| C18 | C27 | C22 | N23 | 179.6° | 179.8° |
| C18 | C27 | C26 | C25 | 178.9° | 179.9° |
| C27 | C18 | C19 | H13 | 180.0° | 179.8° |
| C18 | C27 | C26 | H22 | 1.0° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C7 | C6 | N4 | 179.7° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.2° |
| C7 | C8 | C9 | H15 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | H6 | 179.7° | 180.0° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C7 | C6 | N4 | C3 | 146.1° | 0.3° |
| C7 | C6 | N4 | C11 | 179.7° | 179.8° |
| C7 | C6 | N4 | C5 | 72.0° | 179.8° |
| C7 | C6 | C11 | C10 | 0.3° | 0.2° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C7 | C6 | C11 | H8 | 179.8° | 179.7° |
| C27 | C22 | N23 | C24 | 0.8° | 0.1° |
| C22 | C27 | C26 | C25 | 0.4° | 0.0° |
| C27 | C22 | N20 | H20 | 179.6° | 179.9° |
| C22 | C27 | C26 | H22 | 179.7° | 180.0° |
| N23 | C22 | C27 | C26 | 0.2° | 0.0° |
| C22 | N23 | C24 | C25 | 0.9° | 0.3° |
| C22 | N23 | C24 | H14 | 179.1° | 179.9° |
| N23 | C22 | N20 | H20 | 0.4° | 0.0° |
| C14 | C13 | H17 | H18 | 118.3° | 120.3° |
| C9 | C10 | C11 | C6 | 0.3° | 0.0° |
| C9 | C10 | C11 | H16 | 180.0° | 179.8° |
| C10 | C9 | C8 | H7 | 179.8° | 179.7° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| C27 | C26 | C25 | H22 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.3° |
| C27 | C26 | C25 | H21 | 179.7° | 179.8° |
| C3 | N4 | C6 | C5 | 141.9° | 180.0° |
| C3 | N4 | C6 | C11 | 34.2° | 179.9° |
| N4 | C3 | H1 | H2 | 117.7° | 119.9° |
| C3 | N4 | C5 | H3 | 180.0° | 89.9° |
| C3 | N4 | C5 | H4 | 60.0° | 150.0° |
| C3 | N4 | C5 | H5 | 60.0° | 30.0° |
| N4 | C6 | C11 | C10 | 180.0° | 180.0° |
| C6 | N4 | C3 | H1 | 55.4° | 30.1° |
| C6 | N4 | C3 | H2 | 173.9° | 150.1° |
| C6 | N4 | C5 | H3 | 36.3° | 90.0° |
| C6 | N4 | C5 | H4 | 83.7° | 30.1° |
| C6 | N4 | C5 | H5 | 156.3° | 150.0° |
| N4 | C6 | C7 | H6 | 0.3° | 0.0° |
| N4 | C6 | C11 | H8 | 0.0° | 0.1° |
| C11 | C6 | N4 | C5 | 107.7° | 0.0° |
| C6 | C11 | C10 | H8 | 180.0° | 179.9° |
| C11 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C11 | C10 | H16 | 179.7° | 179.8° |
| C5 | N4 | C3 | H1 | 86.1° | 150.0° |
| C5 | N4 | C3 | H2 | 32.5° | 30.0° |
| N4 | C5 | H3 | H4 | 120.0° | 120.1° |
| N4 | C5 | H3 | H5 | 120.0° | 119.9° |
| N4 | C5 | H4 | H5 | 120.0° | 120.0° |
| N23 | C24 | C25 | C26 | 0.4° | 0.4° |
| N23 | C24 | C25 | H14 | 180.0° | 179.6° |
| N23 | C24 | C25 | H21 | 179.6° | 179.6° |
| C11 | C10 | C9 | H15 | 179.9° | 180.0° |
| C26 | C25 | C24 | H21 | 180.0° | 179.9° |
| C26 | C25 | C24 | H14 | 179.6° | 180.0° |
| C24 | C25 | C26 | H22 | 179.8° | 179.8° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.0° |
| H7 | C8 | C9 | H15 | 0.2° | 0.0° |
| H8 | C11 | C10 | H16 | 0.3° | 0.3° |
| H9 | C16 | C17 | H11 | 177.9° | 45.0° |
| H9 | C16 | C17 | H12 | 57.6° | 165.8° |
| H10 | C16 | C17 | H11 | 57.8° | 74.6° |
| H10 | C16 | C17 | H12 | 62.5° | 46.2° |
| H13 | C19 | N20 | H20 | 0.3° | 0.0° |
| H14 | C24 | C25 | H21 | 0.4° | 0.1° |
| H15 | C9 | C10 | H16 | 0.0° | 0.2° |
| H17 | C13 | C14 | H19 | 52.4° | 49.0° |
| H18 | C13 | C14 | H19 | 66.5° | 71.1° |
| H21 | C25 | C26 | H22 | 0.2° | 0.2° |
