6PT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C20 | doub | 1.22Å | 1.25Å | |
| O3 | C20 | sing | 1.35Å | 1.26Å | |
| C20 | C17 | sing | 1.47Å | 1.50Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.25Å | |
| C14 | N2 | sing | 1.39Å | 1.40Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C2 | sing | 1.47Å | 1.52Å | |
| N2 | C3 | sing | 1.38Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | |
| C2 | C1 | sing | 1.47Å | 1.40Å | |
| C3 | C21 | sing | 1.47Å | 1.40Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.36Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | O4 | doub | 1.22Å | 1.25Å | |
| C21 | N3 | sing | 1.35Å | 1.32Å | |
| N1 | N3 | sing | 1.40Å | 1.40Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C20 | O3 | 121.9° | 120.0° |
| O2 | C20 | C17 | 117.3° | 120.0° |
| O3 | C20 | C17 | 120.8° | 120.0° |
| C20 | O3 | H14 | 109.5° | 117.0° |
| C20 | C17 | C18 | 121.0° | 120.1° |
| C20 | C17 | C16 | 119.0° | 120.0° |
| C18 | C17 | C16 | 120.0° | 119.9° |
| C17 | C18 | C19 | 120.5° | 119.9° |
| C17 | C18 | H1 | 119.7° | 120.0° |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C17 | C16 | H5 | 120.2° | 120.1° |
| C18 | C19 | C14 | 119.4° | 120.1° |
| C19 | C18 | H1 | 119.8° | 120.0° |
| C18 | C19 | H15 | 120.3° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.1° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| C16 | C15 | H13 | 119.4° | 120.0° |
| C19 | C14 | C15 | 119.1° | 120.1° |
| C19 | C14 | N2 | 125.9° | 120.0° |
| C14 | C19 | H15 | 120.3° | 120.0° |
| C15 | C14 | N2 | 114.6° | 119.9° |
| C14 | C15 | H13 | 119.4° | 119.9° |
| O1 | C12 | C13 | 120.3° | 120.0° |
| O1 | C12 | C2 | 117.9° | 120.0° |
| C14 | N2 | C3 | 131.5° | 120.0° |
| C14 | N2 | H12 | 114.3° | 120.0° |
| C13 | C12 | C2 | 121.7° | 120.0° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.4° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C2 | C3 | 124.5° | 120.7° |
| C12 | C2 | C1 | 117.2° | 120.7° |
| N2 | C3 | C2 | 127.1° | 120.9° |
| N2 | C3 | C21 | 114.5° | 120.9° |
| C3 | N2 | H12 | 114.2° | 120.0° |
| C3 | C2 | C1 | 118.2° | 118.5° |
| C2 | C3 | C21 | 118.4° | 118.2° |
| C2 | C1 | C6 | 122.0° | 119.8° |
| C2 | C1 | N1 | 121.0° | 120.4° |
| C3 | C21 | O4 | 121.9° | 120.3° |
| C3 | C21 | N3 | 122.4° | 119.5° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C10 | C11 | C6 | 119.5° | 119.9° |
| C11 | C10 | H3 | 119.8° | 119.9° |
| C10 | C11 | H4 | 120.3° | 120.1° |
| C10 | C9 | C8 | 120.3° | 120.3° |
| C10 | C9 | H2 | 119.8° | 119.8° |
| C9 | C10 | H3 | 119.7° | 120.0° |
| C11 | C6 | C1 | 124.7° | 120.2° |
| C11 | C6 | C7 | 119.9° | 119.8° |
| C6 | C11 | H4 | 120.3° | 120.0° |
| C9 | C8 | C7 | 118.4° | 120.1° |
| C8 | C9 | H2 | 119.9° | 119.9° |
| C9 | C8 | H18 | 120.8° | 120.0° |
| C1 | C6 | C7 | 115.5° | 120.1° |
| C6 | C1 | N1 | 116.9° | 119.8° |
| C6 | C7 | C8 | 121.4° | 119.8° |
| C6 | C7 | H19 | 119.3° | 120.1° |
| C1 | N1 | N3 | 120.1° | 121.9° |
| C7 | C8 | H18 | 120.8° | 119.9° |
| C8 | C7 | H19 | 119.3° | 120.1° |
| O4 | C21 | N3 | 115.7° | 120.2° |
| C21 | N3 | N1 | 119.9° | 121.4° |
| C21 | N3 | C4 | 117.4° | 119.3° |
| N1 | N3 | C4 | 122.6° | 119.4° |
| N3 | C4 | C5 | 111.9° | 109.5° |
| N3 | C4 | H16 | 108.9° | 109.5° |
| N3 | C4 | H17 | 108.9° | 109.4° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C5 | C4 | H16 | 108.9° | 109.5° |
| C5 | C4 | H17 | 108.9° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C20 | O3 | C17 | 177.8° | 180.0° |
| O2 | C20 | C17 | C18 | 4.2° | 0.0° |
| O2 | C20 | C17 | C16 | 174.6° | 180.0° |
| O2 | C20 | O3 | H14 | 0.0° | 0.0° |
| O3 | C20 | C17 | C18 | 177.9° | 180.0° |
| O3 | C20 | C17 | C16 | 3.3° | 0.0° |
| C20 | C17 | C18 | C16 | 178.8° | 180.0° |
| C20 | C17 | C18 | C19 | 178.9° | 179.9° |
| C20 | C17 | C16 | C15 | 178.2° | 180.0° |
| C20 | C17 | C18 | H1 | 1.1° | 0.3° |
| C20 | C17 | C16 | H5 | 1.8° | 0.3° |
| C17 | C20 | O3 | H14 | 177.8° | 180.0° |
| C17 | C18 | C19 | H1 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C17 | C18 | C19 | C14 | 2.0° | 0.1° |
| C18 | C17 | C16 | H5 | 179.4° | 179.7° |
| C17 | C18 | C19 | H15 | 178.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C15 | H5 | 180.0° | 179.6° |
| C17 | C16 | C15 | C14 | 3.4° | 0.3° |
| C16 | C17 | C18 | H1 | 179.9° | 179.7° |
| C17 | C16 | C15 | H13 | 176.6° | 179.8° |
| C18 | C19 | C14 | H15 | 180.0° | 179.9° |
| C18 | C19 | C14 | C15 | 4.7° | 0.4° |
| C18 | C19 | C14 | N2 | 176.6° | 180.0° |
| C16 | C15 | C14 | C19 | 5.4° | 0.5° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | N2 | 178.2° | 180.0° |
| C19 | C14 | C15 | N2 | 172.8° | 179.5° |
| C19 | C14 | N2 | C3 | 138.9° | 8.0° |
| C14 | C19 | C18 | H1 | 178.0° | 179.9° |
| C19 | C14 | N2 | H12 | 41.2° | 172.1° |
| C19 | C14 | C15 | H13 | 174.6° | 179.6° |
| C15 | C14 | N2 | C3 | 49.0° | 172.5° |
| C14 | C15 | C16 | H5 | 176.6° | 179.9° |
| C15 | C14 | N2 | H12 | 131.0° | 7.5° |
| C15 | C14 | C19 | H15 | 175.3° | 179.5° |
| O1 | C12 | C13 | C2 | 175.1° | 180.0° |
| O1 | C12 | C2 | C3 | 61.9° | 66.7° |
| O1 | C12 | C2 | C1 | 113.7° | 113.4° |
| O1 | C12 | C13 | H9 | 0.0° | 88.0° |
| O1 | C12 | C13 | H10 | 120.0° | 32.1° |
| O1 | C12 | C13 | H11 | 120.0° | 152.0° |
| C14 | N2 | C3 | H12 | 180.0° | 180.0° |
| C14 | N2 | C3 | C2 | 7.1° | 120.6° |
| C14 | N2 | C3 | C21 | 174.3° | 59.7° |
| N2 | C14 | C15 | H13 | 1.8° | 0.1° |
| N2 | C14 | C19 | H15 | 3.4° | 0.1° |
| C13 | C12 | C2 | C3 | 122.9° | 113.3° |
| C13 | C12 | C2 | C1 | 61.4° | 66.6° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C12 | C2 | C3 | N2 | 1.8° | 0.3° |
| C12 | C2 | C3 | C1 | 175.6° | 180.0° |
| C12 | C2 | C3 | C21 | 176.8° | 180.0° |
| C12 | C2 | C1 | C6 | 5.2° | 0.0° |
| C12 | C2 | C1 | N1 | 177.9° | 180.0° |
| C2 | C12 | C13 | H9 | 175.0° | 92.1° |
| C2 | C12 | C13 | H10 | 55.1° | 147.9° |
| C2 | C12 | C13 | H11 | 64.9° | 28.0° |
| N2 | C3 | C2 | C21 | 178.6° | 179.7° |
| N2 | C3 | C2 | C1 | 177.4° | 179.7° |
| N2 | C3 | C21 | O4 | 2.5° | 0.0° |
| N2 | C3 | C21 | N3 | 178.5° | 180.0° |
| C3 | C2 | C1 | C6 | 178.9° | 179.9° |
| C3 | C2 | C1 | N1 | 2.0° | 0.0° |
| C2 | C3 | C21 | O4 | 178.7° | 179.7° |
| C2 | C3 | C21 | N3 | 0.3° | 0.2° |
| C2 | C3 | N2 | H12 | 172.9° | 59.4° |
| C1 | C2 | C3 | C21 | 1.2° | 0.0° |
| C2 | C1 | C6 | C11 | 76.9° | 143.1° |
| C2 | C1 | C6 | N1 | 177.0° | 179.9° |
| C2 | C1 | C6 | C7 | 103.6° | 37.0° |
| C2 | C1 | N1 | N3 | 1.8° | 0.2° |
| C3 | C21 | O4 | N3 | 179.0° | 180.0° |
| C3 | C21 | N3 | N1 | 0.0° | 0.5° |
| C3 | C21 | N3 | C4 | 179.5° | 180.0° |
| C21 | C3 | N2 | H12 | 5.7° | 120.3° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C10 | C11 | C6 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C6 | C1 | 178.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.5° | 0.0° |
| C11 | C10 | C9 | H2 | 179.5° | 179.7° |
| C9 | C10 | C11 | C6 | 0.5° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | H4 | 179.5° | 180.0° |
| C10 | C9 | C8 | H18 | 179.5° | 179.8° |
| C11 | C6 | C1 | C7 | 179.4° | 179.9° |
| C11 | C6 | C1 | N1 | 106.1° | 36.8° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C11 | C10 | H3 | 179.5° | 180.0° |
| C11 | C6 | C7 | H19 | 179.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H18 | 180.0° | 179.8° |
| C8 | C9 | C10 | H3 | 179.5° | 180.0° |
| C9 | C8 | C7 | H19 | 179.5° | 180.0° |
| C1 | C6 | C7 | C8 | 179.0° | 179.9° |
| C6 | C1 | N1 | N3 | 178.8° | 179.8° |
| C1 | C6 | C11 | H4 | 1.1° | 0.1° |
| C1 | C6 | C7 | H19 | 1.0° | 0.1° |
| C7 | C6 | C1 | N1 | 73.4° | 143.1° |
| C6 | C7 | C8 | H19 | 180.0° | 180.0° |
| C7 | C6 | C11 | H4 | 179.5° | 180.0° |
| C6 | C7 | C8 | H18 | 179.5° | 179.8° |
| C1 | N1 | N3 | C21 | 0.8° | 0.5° |
| C1 | N1 | N3 | C4 | 179.7° | 180.0° |
| C7 | C8 | C9 | H2 | 179.5° | 179.8° |
| O4 | C21 | N3 | N1 | 178.9° | 179.5° |
| O4 | C21 | N3 | C4 | 0.5° | 0.0° |
| C21 | N3 | N1 | C4 | 179.4° | 179.5° |
| C21 | N3 | C4 | C5 | 92.5° | 90.1° |
| C21 | N3 | C4 | H16 | 147.2° | 30.0° |
| C21 | N3 | C4 | H17 | 27.9° | 150.0° |
| N1 | N3 | C4 | C5 | 87.0° | 89.5° |
| N1 | N3 | C4 | H16 | 33.4° | 150.5° |
| N1 | N3 | C4 | H17 | 152.6° | 30.4° |
| N3 | C4 | C5 | H16 | 120.4° | 120.0° |
| N3 | C4 | C5 | H17 | 120.4° | 119.9° |
| N3 | C4 | C5 | H6 | 180.0° | 60.0° |
| N3 | C4 | C5 | H7 | 60.0° | 179.9° |
| N3 | C4 | C5 | H8 | 60.0° | 60.1° |
| N3 | C4 | H16 | H17 | 118.9° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C4 | H16 | H17 | 118.9° | 120.0° |
| H1 | C18 | C19 | H15 | 2.0° | 0.0° |
| H2 | C9 | C10 | H3 | 0.5° | 0.2° |
| H2 | C9 | C8 | H18 | 0.5° | 0.0° |
| H3 | C10 | C11 | H4 | 0.5° | 0.1° |
| H5 | C16 | C15 | H13 | 3.4° | 0.1° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H6 | C5 | C4 | H16 | 59.6° | 180.0° |
| H6 | C5 | C4 | H17 | 59.6° | 59.9° |
| H7 | C5 | C4 | H16 | 179.6° | 60.0° |
| H7 | C5 | C4 | H17 | 60.4° | 60.0° |
| H8 | C5 | C4 | H16 | 60.4° | 60.0° |
| H8 | C5 | C4 | H17 | 179.6° | 180.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H18 | C8 | C7 | H19 | 0.5° | 0.2° |
