R12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C15 | doub | 1.22Å | 1.21Å | |
| C15 | O3 | sing | 1.35Å | 1.32Å | |
| C15 | C14 | sing | 1.41Å | 1.45Å | |
| C14 | C13 | doub | 1.36Å | 1.42Å | |
| C13 | C18 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.37Å | 1.33Å | |
| C11 | C10 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | doub | 1.36Å | 1.34Å | |
| C9 | C19 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.41Å | 1.42Å | |
| C8 | C7 | doub | 1.36Å | 1.33Å | |
| C7 | C4 | sing | 1.47Å | 1.48Å | |
| C20 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| C2 | C16 | sing | 1.51Å | 28.72Å | |
| C16 | H1 | sing | 1.09Å | 0.00Å | |
| C16 | H23 | sing | 1.09Å | 0.00Å | |
| C16 | H24 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | O3 | 122.9° | 120.0° |
| O2 | C15 | C14 | 121.9° | 120.0° |
| O3 | C15 | C14 | 115.2° | 120.0° |
| C15 | O3 | H22 | 109.5° | 114.0° |
| C15 | C14 | C13 | 131.6° | 120.0° |
| C15 | C14 | H8 | 114.2° | 120.0° |
| C14 | C13 | C18 | 120.8° | 120.0° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C13 | C14 | H8 | 114.2° | 120.0° |
| C18 | C13 | C12 | 120.1° | 120.0° |
| C13 | C18 | H9 | 109.5° | 109.4° |
| C13 | C18 | H10 | 109.5° | 109.5° |
| C13 | C18 | H11 | 109.5° | 109.5° |
| C13 | C12 | C11 | 126.4° | 120.0° |
| C13 | C12 | H7 | 116.8° | 120.0° |
| C12 | C11 | C10 | 122.6° | 120.0° |
| C12 | C11 | H6 | 118.7° | 120.0° |
| C11 | C12 | H7 | 116.8° | 120.0° |
| C11 | C10 | C9 | 127.0° | 120.0° |
| C11 | C10 | H5 | 116.5° | 120.0° |
| C10 | C11 | H6 | 118.7° | 120.0° |
| C10 | C9 | C19 | 122.6° | 120.0° |
| C10 | C9 | C8 | 116.6° | 120.0° |
| C9 | C10 | H5 | 116.5° | 120.0° |
| C19 | C9 | C8 | 120.8° | 120.0° |
| C9 | C19 | H12 | 109.5° | 109.5° |
| C9 | C19 | H13 | 109.4° | 109.5° |
| C9 | C19 | H14 | 109.5° | 109.5° |
| C9 | C8 | C7 | 127.3° | 120.0° |
| C9 | C8 | H4 | 116.3° | 120.1° |
| C8 | C7 | C4 | 126.8° | 120.0° |
| C8 | C7 | H3 | 116.6° | 120.0° |
| C7 | C8 | H4 | 116.3° | 120.0° |
| C7 | C4 | C5 | 119.5° | 120.2° |
| C7 | C4 | C3 | 120.2° | 120.1° |
| C4 | C7 | H3 | 116.6° | 120.0° |
| C20 | C5 | C4 | 120.2° | 120.1° |
| C20 | C5 | C6 | 120.2° | 120.0° |
| C5 | C20 | H15 | 109.5° | 109.4° |
| C5 | C20 | H16 | 109.5° | 109.5° |
| C5 | C20 | H17 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.2° | 119.7° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C3 | C23 | 123.1° | 120.0° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C5 | C6 | C1 | 118.4° | 120.1° |
| C5 | C6 | H2 | 120.8° | 119.9° |
| C23 | C3 | C2 | 118.1° | 120.0° |
| C3 | C23 | H18 | 109.5° | 109.5° |
| C3 | C23 | H19 | 109.5° | 109.4° |
| C3 | C23 | H20 | 109.5° | 109.5° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C3 | C2 | C16 | 87.4° | 119.9° |
| C6 | C1 | C2 | 121.7° | 120.3° |
| C6 | C1 | O1 | 115.9° | 119.9° |
| C1 | C6 | H2 | 120.8° | 120.0° |
| C2 | C1 | O1 | 122.4° | 119.8° |
| C1 | C2 | C16 | 107.2° | 120.0° |
| C1 | O1 | H21 | 109.5° | 114.0° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
| H15 | C20 | H17 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| C2 | C16 | H1 | 90.0° | 109.5° |
| C2 | C16 | H23 | 90.0° | 109.5° |
| C2 | C16 | H24 | 90.0° | 109.4° |
| H1 | C16 | H23 | 90.0° | 109.5° |
| H1 | C16 | H24 | 90.0° | 109.4° |
| H23 | C16 | H24 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | O3 | C14 | 179.7° | 179.9° |
| O2 | C15 | C14 | C13 | 140.2° | 2.7° |
| O2 | C15 | C14 | H8 | 39.8° | 177.1° |
| O2 | C15 | O3 | H22 | 0.0° | 0.0° |
| O3 | C15 | C14 | C13 | 39.5° | 177.2° |
| O3 | C15 | C14 | H8 | 140.5° | 2.9° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.0° | 8.7° |
| C15 | C14 | C13 | C12 | 179.6° | 171.4° |
| C14 | C15 | O3 | H22 | 179.7° | 180.0° |
| C14 | C13 | C18 | C12 | 179.5° | 179.9° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | H7 | 0.2° | 0.1° |
| C14 | C13 | C18 | H9 | 180.0° | 84.3° |
| C14 | C13 | C18 | H10 | 60.0° | 35.7° |
| C14 | C13 | C18 | H11 | 60.0° | 155.7° |
| C18 | C13 | C12 | C11 | 0.3° | 0.1° |
| C18 | C13 | C12 | H7 | 179.7° | 180.0° |
| C18 | C13 | C14 | H8 | 179.9° | 171.4° |
| C13 | C18 | H9 | H10 | 120.0° | 120.0° |
| C13 | C18 | H9 | H11 | 120.0° | 120.0° |
| C13 | C18 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.4° | 180.0° |
| C13 | C12 | C11 | H6 | 0.6° | 0.1° |
| C12 | C13 | C14 | H8 | 0.4° | 8.5° |
| C12 | C13 | C18 | H9 | 0.5° | 95.8° |
| C12 | C13 | C18 | H10 | 119.5° | 144.2° |
| C12 | C13 | C18 | H11 | 120.5° | 24.2° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 0.0° | 0.1° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C19 | 7.1° | 0.0° |
| C11 | C10 | C9 | C8 | 172.7° | 179.9° |
| C10 | C11 | C12 | H7 | 0.6° | 0.1° |
| C10 | C9 | C19 | C8 | 179.8° | 179.9° |
| C10 | C9 | C8 | C7 | 170.7° | 180.0° |
| C10 | C9 | C8 | H4 | 9.3° | 0.1° |
| C9 | C10 | C11 | H6 | 0.0° | 0.0° |
| C10 | C9 | C19 | H12 | 180.0° | 90.0° |
| C10 | C9 | C19 | H13 | 60.0° | 30.0° |
| C10 | C9 | C19 | H14 | 60.0° | 150.0° |
| C19 | C9 | C8 | C7 | 9.5° | 0.0° |
| C19 | C9 | C8 | H4 | 170.4° | 180.0° |
| C19 | C9 | C10 | H5 | 172.9° | 179.9° |
| C9 | C19 | H12 | H13 | 120.0° | 120.0° |
| C9 | C19 | H12 | H14 | 120.0° | 120.0° |
| C9 | C19 | H13 | H14 | 120.0° | 120.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C4 | 177.8° | 179.9° |
| C9 | C8 | C7 | H3 | 2.2° | 0.1° |
| C8 | C9 | C10 | H5 | 7.3° | 0.0° |
| C8 | C9 | C19 | H12 | 0.3° | 90.0° |
| C8 | C9 | C19 | H13 | 119.7° | 150.0° |
| C8 | C9 | C19 | H14 | 120.2° | 30.0° |
| C8 | C7 | C4 | H3 | 180.0° | 180.0° |
| C8 | C7 | C4 | C5 | 123.6° | 50.0° |
| C8 | C7 | C4 | C3 | 56.1° | 130.3° |
| C7 | C4 | C5 | C20 | 0.1° | 0.2° |
| C7 | C4 | C5 | C3 | 179.8° | 179.8° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C7 | C4 | C3 | C23 | 0.2° | 0.2° |
| C7 | C4 | C3 | C2 | 179.8° | 179.7° |
| C4 | C7 | C8 | H4 | 2.2° | 0.0° |
| C20 | C5 | C4 | C6 | 179.8° | 179.8° |
| C20 | C5 | C4 | C3 | 179.8° | 180.0° |
| C20 | C5 | C6 | C1 | 179.9° | 179.7° |
| C20 | C5 | C6 | H2 | 0.0° | 0.2° |
| C5 | C20 | H15 | H16 | 120.0° | 120.0° |
| C5 | C20 | H15 | H17 | 120.0° | 120.0° |
| C5 | C20 | H16 | H17 | 120.0° | 120.0° |
| C5 | C4 | C3 | C23 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C7 | H3 | 56.4° | 130.0° |
| C4 | C5 | C20 | H15 | 89.9° | 90.0° |
| C4 | C5 | C20 | H16 | 150.1° | 150.0° |
| C4 | C5 | C20 | H17 | 30.0° | 30.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C4 | C3 | C23 | C2 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C7 | H3 | 123.8° | 49.7° |
| C4 | C3 | C23 | H18 | 90.2° | 90.0° |
| C4 | C3 | C23 | H19 | 149.8° | 30.0° |
| C4 | C3 | C23 | H20 | 29.8° | 150.0° |
| C4 | C3 | C2 | C16 | 109.0° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | O1 | 179.9° | 179.8° |
| C6 | C5 | C20 | H15 | 89.9° | 89.7° |
| C6 | C5 | C20 | H16 | 30.1° | 30.2° |
| C6 | C5 | C20 | H17 | 150.1° | 150.2° |
| C23 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C23 | H18 | H19 | 120.0° | 119.9° |
| C3 | C23 | H18 | H20 | 120.0° | 120.1° |
| C3 | C23 | H19 | H20 | 120.0° | 120.0° |
| C23 | C3 | C2 | C16 | 71.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C3 | C2 | C1 | C16 | 97.7° | 180.0° |
| C3 | C2 | C1 | O1 | 179.9° | 179.9° |
| C2 | C3 | C23 | H18 | 90.2° | 90.1° |
| C2 | C3 | C23 | H19 | 29.8° | 150.0° |
| C2 | C3 | C23 | H20 | 149.8° | 30.0° |
| C3 | C2 | C16 | H1 | 90.0° | 90.0° |
| C3 | C2 | C16 | H23 | 90.0° | 30.0° |
| C3 | C2 | C16 | H24 | 90.0° | 150.0° |
| C6 | C1 | C2 | O1 | 179.6° | 179.6° |
| C6 | C1 | O1 | H21 | 180.0° | 90.3° |
| C6 | C1 | C2 | C16 | 98.0° | 179.7° |
| C2 | C1 | C6 | H2 | 179.8° | 180.0° |
| C2 | C1 | O1 | H21 | 0.4° | 90.1° |
| C1 | C2 | C16 | H1 | 90.0° | 90.0° |
| C1 | C2 | C16 | H23 | 90.0° | 150.0° |
| C1 | C2 | C16 | H24 | 90.0° | 30.0° |
| O1 | C1 | C6 | H2 | 0.2° | 0.4° |
| O1 | C1 | C2 | C16 | 82.4° | 0.1° |
| H3 | C7 | C8 | H4 | 177.8° | 180.0° |
| H5 | C10 | C11 | H6 | 180.0° | 180.0° |
| H6 | C11 | C12 | H7 | 179.4° | 180.0° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| C2 | C16 | H1 | H23 | 90.0° | 120.0° |
| C2 | C16 | H1 | H24 | 90.0° | 119.9° |
| C2 | C16 | H23 | H24 | 90.0° | 120.0° |
| H1 | C16 | H23 | H24 | 90.0° | 120.0° |
