A1CFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.53Å | |
| O11 | C10 | doub | 1.22Å | 1.18Å | |
| C10 | N09 | sing | 1.35Å | 1.46Å | |
| N09 | C08 | sing | 1.40Å | 1.46Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| O23 | S21 | doub | 1.42Å | 1.51Å | |
| C08 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C06 | C20 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| S21 | O24 | doub | 1.42Å | 1.51Å | |
| S21 | C04 | sing | 1.76Å | 1.82Å | |
| S21 | O22 | sing | 1.52Å | 1.51Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C02 | doub | 1.41Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.41Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.4° | 120.2° |
| C16 | C15 | C14 | 120.2° | 120.3° |
| C16 | C15 | H6 | 119.9° | 119.9° |
| C15 | C16 | H7 | 120.3° | 119.9° |
| C16 | C17 | C12 | 120.6° | 119.8° |
| C17 | C16 | H7 | 120.3° | 119.9° |
| C16 | C17 | H8 | 119.7° | 120.1° |
| C15 | C14 | C13 | 120.4° | 120.2° |
| C15 | C14 | H5 | 119.8° | 119.9° |
| C14 | C15 | H6 | 119.9° | 119.8° |
| C17 | C12 | C13 | 120.0° | 119.7° |
| C17 | C12 | C10 | 119.5° | 120.1° |
| C12 | C17 | H8 | 119.7° | 120.1° |
| C14 | C13 | C12 | 119.5° | 119.8° |
| C14 | C13 | H4 | 120.2° | 120.1° |
| C13 | C14 | H5 | 119.8° | 119.9° |
| C13 | C12 | C10 | 120.6° | 120.1° |
| C12 | C13 | H4 | 120.3° | 120.1° |
| C12 | C10 | O11 | 117.8° | 120.0° |
| C12 | C10 | N09 | 120.6° | 120.0° |
| O11 | C10 | N09 | 121.5° | 119.9° |
| C10 | N09 | C08 | 123.5° | 120.1° |
| C10 | N09 | H11 | 118.3° | 120.0° |
| N09 | C08 | C07 | 121.2° | 119.7° |
| N09 | C08 | C18 | 119.8° | 119.6° |
| C08 | N09 | H11 | 118.2° | 120.0° |
| C08 | C07 | C06 | 120.7° | 119.6° |
| C07 | C08 | C18 | 119.0° | 120.7° |
| C08 | C07 | H3 | 119.6° | 120.2° |
| C07 | C06 | C05 | 119.4° | 121.2° |
| C07 | C06 | C20 | 120.2° | 119.3° |
| C06 | C07 | H3 | 119.7° | 120.2° |
| O23 | S21 | O24 | 100.5° | 123.1° |
| O23 | S21 | C04 | 112.6° | 106.4° |
| O23 | S21 | O22 | 111.7° | 106.4° |
| C08 | C18 | C19 | 120.6° | 120.9° |
| C08 | C18 | H9 | 119.7° | 119.6° |
| C06 | C05 | C04 | 119.7° | 120.0° |
| C05 | C06 | C20 | 120.3° | 119.5° |
| C06 | C05 | H2 | 120.1° | 120.0° |
| C05 | C04 | S21 | 120.6° | 119.5° |
| C05 | C04 | C03 | 119.8° | 121.0° |
| C04 | C05 | H2 | 120.1° | 120.0° |
| C06 | C20 | C19 | 119.3° | 119.6° |
| C06 | C20 | C02 | 119.7° | 119.3° |
| C18 | C19 | C20 | 120.1° | 119.9° |
| C19 | C18 | H9 | 119.7° | 119.6° |
| C18 | C19 | H10 | 119.9° | 120.0° |
| O24 | S21 | C04 | 112.4° | 106.4° |
| O24 | S21 | O22 | 110.2° | 106.4° |
| C04 | S21 | O22 | 109.3° | 107.3° |
| S21 | C04 | C03 | 119.6° | 119.5° |
| S21 | O22 | H13 | 109.5° | 114.0° |
| C04 | C03 | C02 | 120.8° | 120.8° |
| C04 | C03 | H1 | 119.6° | 119.6° |
| C19 | C20 | C02 | 121.0° | 121.1° |
| C20 | C19 | H10 | 119.9° | 120.1° |
| C20 | C02 | C03 | 119.6° | 119.5° |
| C20 | C02 | O01 | 121.8° | 120.2° |
| C03 | C02 | O01 | 118.6° | 120.3° |
| C02 | C03 | H1 | 119.6° | 119.6° |
| C02 | O01 | H12 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H7 | 180.0° | 179.8° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H5 | 179.9° | 180.0° |
| C15 | C16 | C17 | H8 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C12 | H8 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C16 | C17 | C12 | C10 | 179.5° | 179.7° |
| C17 | C16 | C15 | H6 | 179.8° | 179.8° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H4 | 179.8° | 180.0° |
| C14 | C15 | C16 | H7 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C17 | C12 | C13 | C10 | 179.2° | 179.8° |
| C17 | C12 | C10 | O11 | 10.0° | 179.8° |
| C17 | C12 | C10 | N09 | 170.5° | 0.2° |
| C17 | C12 | C13 | H4 | 179.6° | 179.8° |
| C12 | C17 | C16 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 179.6° | 180.0° |
| C13 | C14 | C15 | H6 | 179.9° | 180.0° |
| C13 | C12 | C10 | O11 | 169.2° | 0.0° |
| C13 | C12 | C10 | N09 | 10.2° | 180.0° |
| C12 | C13 | C14 | H5 | 179.8° | 180.0° |
| C13 | C12 | C17 | H8 | 179.8° | 180.0° |
| C12 | C10 | O11 | N09 | 179.5° | 180.0° |
| C12 | C10 | N09 | C08 | 180.0° | 175.4° |
| C10 | C12 | C13 | H4 | 0.4° | 0.0° |
| C10 | C12 | C17 | H8 | 0.5° | 0.2° |
| C12 | C10 | N09 | H11 | 0.0° | 4.5° |
| O11 | C10 | N09 | C08 | 0.5° | 4.6° |
| O11 | C10 | N09 | H11 | 179.5° | 175.5° |
| C10 | N09 | C08 | H11 | 180.0° | 179.9° |
| C10 | N09 | C08 | C07 | 35.7° | 144.8° |
| C10 | N09 | C08 | C18 | 144.8° | 35.3° |
| N09 | C08 | C07 | C18 | 179.5° | 179.9° |
| N09 | C08 | C07 | C06 | 179.9° | 180.0° |
| N09 | C08 | C18 | C19 | 180.0° | 180.0° |
| N09 | C08 | C07 | H3 | 0.2° | 0.0° |
| N09 | C08 | C18 | H9 | 0.0° | 0.1° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 180.0° | 180.0° |
| C08 | C07 | C06 | C20 | 0.4° | 0.2° |
| C07 | C08 | C18 | C19 | 0.5° | 0.1° |
| C07 | C08 | C18 | H9 | 179.5° | 180.0° |
| C07 | C08 | N09 | H11 | 144.3° | 35.1° |
| C06 | C07 | C08 | C18 | 0.7° | 0.1° |
| C07 | C06 | C05 | C20 | 179.6° | 179.7° |
| C07 | C06 | C05 | C04 | 179.7° | 180.0° |
| C07 | C06 | C20 | C19 | 0.0° | 0.6° |
| C07 | C06 | C20 | C02 | 179.8° | 179.7° |
| C07 | C06 | C05 | H2 | 0.3° | 0.2° |
| O23 | S21 | C04 | C05 | 22.4° | 23.5° |
| O23 | S21 | O24 | C04 | 119.9° | 122.9° |
| O23 | S21 | O24 | O22 | 117.9° | 122.9° |
| O23 | S21 | C04 | O22 | 124.7° | 113.6° |
| O23 | S21 | C04 | C03 | 157.6° | 156.4° |
| O23 | S21 | O22 | H13 | 110.7° | 66.5° |
| C08 | C18 | C19 | H9 | 180.0° | 180.0° |
| C08 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C08 | C07 | H3 | 179.3° | 179.9° |
| C08 | C18 | C19 | H10 | 179.9° | 180.0° |
| C18 | C08 | N09 | H11 | 35.2° | 144.8° |
| C06 | C05 | C04 | H2 | 180.0° | 179.8° |
| C06 | C05 | C04 | S21 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C05 | C06 | C20 | C19 | 179.6° | 179.7° |
| C05 | C06 | C20 | C02 | 0.2° | 0.5° |
| C05 | C06 | C07 | H3 | 0.0° | 0.0° |
| C04 | C05 | C06 | C20 | 0.2° | 0.2° |
| C05 | C04 | S21 | O24 | 135.0° | 156.4° |
| C05 | C04 | S21 | C03 | 180.0° | 180.0° |
| C05 | C04 | S21 | O22 | 102.4° | 90.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C06 | C20 | C19 | C18 | 0.1° | 0.6° |
| C06 | C20 | C19 | C02 | 179.8° | 179.2° |
| C06 | C20 | C02 | C03 | 0.2° | 0.6° |
| C06 | C20 | C02 | O01 | 179.8° | 179.7° |
| C20 | C06 | C05 | H2 | 179.9° | 179.9° |
| C20 | C06 | C07 | H3 | 179.5° | 179.8° |
| C06 | C20 | C19 | H10 | 179.9° | 179.7° |
| C18 | C19 | C20 | H10 | 180.0° | 179.8° |
| C18 | C19 | C20 | C02 | 179.9° | 179.7° |
| O24 | S21 | C04 | O22 | 122.7° | 113.6° |
| O24 | S21 | C04 | C03 | 45.0° | 23.6° |
| O24 | S21 | O22 | H13 | 0.0° | 66.4° |
| S21 | C04 | C03 | C02 | 180.0° | 180.0° |
| S21 | C04 | C03 | H1 | 0.0° | 0.0° |
| S21 | C04 | C05 | H2 | 0.0° | 0.2° |
| C04 | S21 | O22 | H13 | 124.0° | 180.0° |
| O22 | S21 | C04 | C03 | 77.7° | 90.0° |
| C04 | C03 | C02 | C20 | 0.0° | 0.3° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.7° | 179.9° |
| C03 | C04 | C05 | H2 | 180.0° | 179.8° |
| C19 | C20 | C02 | C03 | 179.6° | 179.7° |
| C19 | C20 | C02 | O01 | 0.0° | 0.5° |
| C20 | C19 | C18 | H9 | 179.9° | 179.7° |
| C20 | C02 | C03 | O01 | 179.7° | 179.8° |
| C20 | C02 | C03 | H1 | 180.0° | 179.7° |
| C02 | C20 | C19 | H10 | 0.1° | 0.5° |
| C20 | C02 | O01 | H12 | 180.0° | 90.3° |
| C03 | C02 | O01 | H12 | 0.3° | 89.9° |
| O01 | C02 | C03 | H1 | 0.3° | 0.0° |
| H4 | C13 | C14 | H5 | 0.2° | 0.0° |
| H5 | C14 | C15 | H6 | 0.1° | 0.0° |
| H6 | C15 | C16 | H7 | 0.2° | 0.0° |
| H7 | C16 | C17 | H8 | 0.0° | 0.2° |
| H9 | C18 | C19 | H10 | 0.1° | 0.1° |
