511
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O03 | sing | 1.43Å | 1.41Å | |
| O03 | C05 | sing | 1.36Å | 1.38Å | |
| C05 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C07 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| O02 | C11 | doub | 1.21Å | 1.21Å | |
| O01 | C11 | sing | 1.34Å | 1.34Å | |
| C08 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.47Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C09 | N01 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C10 | sing | 1.51Å | 1.50Å | |
| C03 | C02 | doub | 1.34Å | 1.36Å | Aromatic |
| O04 | C13 | doub | 1.22Å | 1.23Å | |
| N01 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
| N01 | C13 | sing | 1.35Å | 1.40Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.72Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O03 | C05 | 118.6° | 117.0° |
| O03 | C12 | H8 | 109.5° | 109.5° |
| O03 | C12 | H9 | 109.5° | 109.4° |
| O03 | C12 | H10 | 109.5° | 109.5° |
| O03 | C05 | C06 | 119.0° | 119.9° |
| O03 | C05 | C04 | 124.1° | 119.9° |
| C06 | C05 | C04 | 116.9° | 120.2° |
| C05 | C06 | C07 | 123.7° | 120.6° |
| C05 | C06 | H4 | 118.2° | 119.7° |
| C05 | C04 | C08 | 120.3° | 119.7° |
| C05 | C04 | H3 | 119.8° | 120.2° |
| C06 | C07 | C09 | 118.3° | 120.0° |
| C07 | C06 | H4 | 118.1° | 119.7° |
| C06 | C07 | H5 | 120.8° | 120.0° |
| C04 | C08 | C09 | 122.0° | 119.9° |
| C04 | C08 | C03 | 130.1° | 133.9° |
| C08 | C04 | H3 | 119.8° | 120.2° |
| C07 | C09 | C08 | 118.8° | 119.6° |
| C07 | C09 | N01 | 133.0° | 133.3° |
| C09 | C07 | H5 | 120.8° | 120.0° |
| O02 | C11 | O01 | 122.3° | 120.0° |
| O02 | C11 | C10 | 126.6° | 120.0° |
| O01 | C11 | C10 | 110.5° | 120.0° |
| C11 | O01 | H2 | 109.5° | 117.0° |
| C09 | C08 | C03 | 107.9° | 106.2° |
| C08 | C09 | N01 | 108.2° | 107.0° |
| C08 | C03 | C10 | 125.8° | 126.4° |
| C08 | C03 | C02 | 106.9° | 107.2° |
| C11 | C10 | C03 | 112.9° | 109.5° |
| C11 | C10 | H6 | 108.6° | 109.4° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C09 | N01 | C02 | 106.7° | 109.7° |
| C09 | N01 | C13 | 127.7° | 125.1° |
| C10 | C03 | C02 | 127.3° | 126.4° |
| C03 | C10 | H6 | 108.6° | 109.5° |
| C03 | C10 | H7 | 108.6° | 109.5° |
| C03 | C02 | N01 | 110.3° | 109.9° |
| C03 | C02 | H1 | 124.9° | 125.1° |
| O04 | C13 | N01 | 117.8° | 120.1° |
| O04 | C13 | C14 | 115.5° | 120.0° |
| C02 | N01 | C13 | 125.6° | 125.2° |
| N01 | C02 | H1 | 124.8° | 125.0° |
| N01 | C13 | C14 | 126.6° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.1° |
| C13 | C14 | C19 | 120.8° | 120.1° |
| C15 | C14 | C19 | 120.0° | 119.7° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H11 | 120.0° | 120.1° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C14 | C19 | H14 | 119.9° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C16 | C15 | H11 | 120.0° | 120.1° |
| C15 | C16 | H12 | 120.2° | 120.0° |
| C19 | C18 | C17 | 119.5° | 120.1° |
| C19 | C18 | H13 | 120.2° | 119.9° |
| C18 | C19 | H14 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.3° |
| C16 | C17 | CL1 | 119.6° | 119.9° |
| C17 | C16 | H12 | 120.2° | 119.9° |
| C18 | C17 | CL1 | 119.7° | 119.9° |
| C17 | C18 | H13 | 120.2° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O03 | C05 | C06 | 3.4° | 0.1° |
| C12 | O03 | C05 | C04 | 178.5° | 180.0° |
| O03 | C12 | H8 | H9 | 120.0° | 119.9° |
| O03 | C12 | H8 | H10 | 120.0° | 120.0° |
| O03 | C12 | H9 | H10 | 120.0° | 120.0° |
| O03 | C05 | C06 | C04 | 178.3° | 179.9° |
| O03 | C05 | C06 | C07 | 178.1° | 180.0° |
| O03 | C05 | C04 | C08 | 177.7° | 179.9° |
| O03 | C05 | C04 | H3 | 2.4° | 0.1° |
| O03 | C05 | C06 | H4 | 2.0° | 0.1° |
| C05 | O03 | C12 | H8 | 180.0° | 180.0° |
| C05 | O03 | C12 | H9 | 60.0° | 60.1° |
| C05 | O03 | C12 | H10 | 60.0° | 60.0° |
| C05 | C06 | C07 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | C08 | 0.5° | 0.1° |
| C05 | C06 | C07 | C09 | 0.2° | 0.1° |
| C06 | C05 | C04 | H3 | 179.5° | 180.0° |
| C05 | C06 | C07 | H5 | 179.8° | 179.9° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C05 | C04 | C08 | H3 | 180.0° | 179.9° |
| C05 | C04 | C08 | C09 | 0.8° | 0.0° |
| C05 | C04 | C08 | C03 | 179.9° | 179.5° |
| C04 | C05 | C06 | H4 | 179.8° | 180.0° |
| C06 | C07 | C09 | H5 | 180.0° | 180.0° |
| C06 | C07 | C09 | C08 | 0.5° | 0.1° |
| C06 | C07 | C09 | N01 | 179.9° | 180.0° |
| C04 | C08 | C09 | C07 | 0.8° | 0.0° |
| C04 | C08 | C09 | C03 | 179.2° | 179.6° |
| C04 | C08 | C09 | N01 | 179.7° | 180.0° |
| C04 | C08 | C03 | C10 | 0.5° | 0.3° |
| C04 | C08 | C03 | C02 | 179.5° | 179.7° |
| C07 | C09 | C08 | N01 | 179.6° | 180.0° |
| C07 | C09 | C08 | C03 | 180.0° | 179.6° |
| C07 | C09 | N01 | C02 | 179.8° | 179.6° |
| C07 | C09 | N01 | C13 | 0.6° | 0.0° |
| C09 | C07 | C06 | H4 | 179.8° | 180.0° |
| O02 | C11 | O01 | C10 | 171.7° | 180.0° |
| O02 | C11 | C10 | C03 | 18.1° | 0.0° |
| O02 | C11 | O01 | H2 | 0.0° | 0.0° |
| O02 | C11 | C10 | H6 | 102.4° | 120.0° |
| O02 | C11 | C10 | H7 | 138.7° | 120.0° |
| O01 | C11 | C10 | C03 | 170.6° | 180.0° |
| O01 | C11 | C10 | H6 | 68.9° | 60.0° |
| O01 | C11 | C10 | H7 | 50.1° | 59.9° |
| C09 | C08 | C03 | C10 | 178.7° | 179.8° |
| C09 | C08 | C03 | C02 | 0.3° | 0.2° |
| C08 | C09 | N01 | C02 | 0.3° | 0.5° |
| C08 | C09 | N01 | C13 | 178.9° | 179.9° |
| C09 | C08 | C04 | H3 | 179.2° | 180.0° |
| C08 | C09 | C07 | H5 | 179.5° | 180.0° |
| C08 | C03 | C10 | C11 | 104.3° | 85.0° |
| C03 | C08 | C09 | N01 | 0.4° | 0.4° |
| C08 | C03 | C10 | C02 | 178.8° | 180.0° |
| C08 | C03 | C02 | N01 | 0.1° | 0.0° |
| C08 | C03 | C02 | H1 | 179.9° | 179.9° |
| C03 | C08 | C04 | H3 | 0.1° | 0.6° |
| C08 | C03 | C10 | H6 | 135.2° | 155.0° |
| C08 | C03 | C10 | H7 | 16.2° | 35.0° |
| C11 | C10 | C03 | H6 | 120.5° | 120.0° |
| C11 | C10 | C03 | H7 | 120.5° | 120.0° |
| C11 | C10 | C03 | C02 | 76.9° | 95.0° |
| C10 | C11 | O01 | H2 | 171.7° | 180.0° |
| C11 | C10 | H6 | H7 | 118.4° | 120.0° |
| C09 | N01 | C02 | C03 | 0.1° | 0.3° |
| C09 | N01 | C13 | O04 | 22.4° | 101.4° |
| C09 | N01 | C02 | C13 | 179.2° | 179.6° |
| C09 | N01 | C13 | C14 | 156.4° | 78.7° |
| C09 | N01 | C02 | H1 | 179.9° | 179.8° |
| N01 | C09 | C07 | H5 | 0.1° | 0.0° |
| C10 | C03 | C02 | N01 | 178.9° | 179.9° |
| C10 | C03 | C02 | H1 | 1.1° | 0.0° |
| C03 | C10 | H6 | H7 | 118.4° | 120.0° |
| C03 | C02 | N01 | H1 | 180.0° | 179.9° |
| C03 | C02 | N01 | C13 | 179.1° | 179.9° |
| C02 | C03 | C10 | H6 | 43.6° | 25.0° |
| C02 | C03 | C10 | H7 | 162.6° | 145.0° |
| O04 | C13 | N01 | C02 | 156.7° | 78.2° |
| O04 | C13 | N01 | C14 | 178.9° | 179.9° |
| O04 | C13 | C14 | C15 | 28.5° | 5.5° |
| O04 | C13 | C14 | C19 | 147.0° | 174.3° |
| C02 | N01 | C13 | C14 | 24.5° | 101.7° |
| N01 | C13 | C14 | C15 | 152.6° | 174.6° |
| N01 | C13 | C14 | C19 | 31.9° | 5.6° |
| C13 | N01 | C02 | H1 | 0.9° | 0.2° |
| C13 | C14 | C15 | C19 | 175.6° | 179.8° |
| C13 | C14 | C15 | C16 | 176.5° | 180.0° |
| C13 | C14 | C19 | C18 | 176.6° | 179.7° |
| C13 | C14 | C15 | H11 | 3.5° | 0.0° |
| C13 | C14 | C19 | H14 | 3.4° | 0.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.5° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C14 | C15 | C16 | H12 | 179.4° | 180.0° |
| C15 | C14 | C19 | H14 | 178.9° | 179.8° |
| C19 | C14 | C15 | C16 | 0.9° | 0.2° |
| C14 | C19 | C18 | H14 | 180.0° | 179.7° |
| C14 | C19 | C18 | C17 | 1.0° | 0.5° |
| C19 | C14 | C15 | H11 | 179.1° | 179.8° |
| C14 | C19 | C18 | H13 | 179.1° | 179.7° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | CL1 | 178.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.2° |
| C19 | C18 | C17 | H13 | 180.0° | 179.7° |
| C19 | C18 | C17 | CL1 | 178.3° | 179.7° |
| C16 | C17 | C18 | CL1 | 178.9° | 179.9° |
| C17 | C16 | C15 | H11 | 179.4° | 179.9° |
| C16 | C17 | C18 | H13 | 179.4° | 180.0° |
| C18 | C17 | C16 | H12 | 179.6° | 180.0° |
| C17 | C18 | C19 | H14 | 179.0° | 179.7° |
| CL1 | C17 | C16 | H12 | 1.5° | 0.1° |
| CL1 | C17 | C18 | H13 | 1.7° | 0.0° |
| H4 | C06 | C07 | H5 | 0.2° | 0.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H11 | C15 | C16 | H12 | 0.6° | 0.0° |
| H13 | C18 | C19 | H14 | 1.0° | 0.0° |
