A1CDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| O03 | C04 | sing | 1.36Å | 1.41Å | |
| O08 | C07 | doub | 1.22Å | 1.20Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.53Å | |
| C07 | N09 | sing | 1.35Å | 1.45Å | |
| C06 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.42Å | |
| N10 | S11 | sing | 1.66Å | 1.71Å | |
| O13 | S11 | doub | 1.42Å | 1.45Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| S11 | O12 | doub | 1.42Å | 1.49Å | |
| S11 | C14 | sing | 1.76Å | 1.81Å | |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | O17 | sing | 1.36Å | 1.40Å | |
| C16 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.43Å | 1.41Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| N09 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| O20 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 107.1° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.4° |
| C01 | C02 | H8 | 110.1° | 109.4° |
| C01 | C02 | H9 | 110.1° | 109.5° |
| C02 | O03 | C04 | 116.9° | 117.0° |
| O03 | C02 | H8 | 110.1° | 109.4° |
| O03 | C02 | H9 | 110.1° | 109.5° |
| O03 | C04 | C05 | 120.6° | 119.9° |
| O03 | C04 | C27 | 119.6° | 120.0° |
| O08 | C07 | C06 | 120.6° | 120.0° |
| O08 | C07 | N09 | 119.6° | 120.0° |
| C04 | C05 | C06 | 120.9° | 119.8° |
| C05 | C04 | C27 | 119.8° | 120.1° |
| C04 | C05 | H10 | 119.6° | 120.1° |
| C05 | C06 | C07 | 119.8° | 120.1° |
| C05 | C06 | C24 | 118.9° | 119.7° |
| C06 | C05 | H10 | 119.6° | 120.1° |
| C04 | C27 | C26 | 120.1° | 120.3° |
| C04 | C27 | H16 | 120.0° | 119.8° |
| C06 | C07 | N09 | 119.8° | 120.0° |
| C07 | C06 | C24 | 121.3° | 120.2° |
| C07 | N09 | N10 | 120.3° | 120.0° |
| C07 | N09 | H17 | 119.8° | 120.0° |
| C06 | C24 | C26 | 120.5° | 119.9° |
| C06 | C24 | F25 | 120.6° | 120.0° |
| N09 | N10 | S11 | 119.7° | 120.0° |
| N10 | N09 | H17 | 119.8° | 119.9° |
| N09 | N10 | H18 | 106.9° | 120.0° |
| N10 | S11 | O13 | 111.7° | 106.4° |
| N10 | S11 | O12 | 107.8° | 106.4° |
| N10 | S11 | C14 | 112.6° | 107.2° |
| S11 | N10 | H18 | 106.9° | 120.0° |
| O13 | S11 | O12 | 101.8° | 123.2° |
| O13 | S11 | C14 | 114.7° | 106.4° |
| C27 | C26 | C24 | 119.8° | 120.1° |
| C27 | C26 | H4 | 120.1° | 119.9° |
| C26 | C27 | H16 | 119.9° | 119.8° |
| O12 | S11 | C14 | 107.4° | 106.4° |
| S11 | C14 | C15 | 120.1° | 120.0° |
| S11 | C14 | C23 | 118.7° | 119.9° |
| C26 | C24 | F25 | 118.9° | 120.1° |
| C24 | C26 | H4 | 120.1° | 119.9° |
| C15 | C14 | C23 | 121.2° | 120.1° |
| C14 | C15 | C16 | 119.6° | 119.9° |
| C14 | C15 | H1 | 120.2° | 120.0° |
| C14 | C23 | C22 | 119.5° | 120.1° |
| C14 | C23 | H15 | 120.2° | 120.0° |
| C15 | C16 | O17 | 120.3° | 120.0° |
| C15 | C16 | C21 | 119.3° | 119.9° |
| C16 | C15 | H1 | 120.2° | 120.0° |
| C23 | C22 | C21 | 119.3° | 120.0° |
| C23 | C22 | H3 | 120.3° | 120.0° |
| C22 | C23 | H15 | 120.2° | 119.9° |
| C19 | C18 | O17 | 106.4° | 109.4° |
| C18 | C19 | O20 | 107.5° | 109.5° |
| C19 | C18 | H11 | 110.2° | 109.4° |
| C19 | C18 | H12 | 110.2° | 109.4° |
| C18 | C19 | H13 | 110.0° | 109.5° |
| C18 | C19 | H14 | 109.9° | 109.5° |
| C18 | O17 | C16 | 114.5° | 117.0° |
| O17 | C18 | H11 | 110.3° | 109.5° |
| O17 | C18 | H12 | 110.2° | 109.5° |
| O17 | C16 | C21 | 120.3° | 120.1° |
| C16 | C21 | C22 | 121.0° | 120.0° |
| C16 | C21 | H2 | 119.5° | 120.1° |
| O20 | C19 | H13 | 109.9° | 109.5° |
| O20 | C19 | H14 | 110.0° | 109.5° |
| C19 | O20 | H19 | 109.5° | 114.0° |
| C22 | C21 | H2 | 119.5° | 120.0° |
| C21 | C22 | H3 | 120.3° | 120.0° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H8 | 119.6° | 119.9° |
| C01 | C02 | O03 | H9 | 119.6° | 120.0° |
| C01 | C02 | O03 | C04 | 169.4° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C02 | C01 | H5 | H7 | 120.0° | 119.9° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C01 | C02 | H8 | H9 | 121.1° | 120.0° |
| C02 | O03 | C04 | C05 | 74.6° | 179.4° |
| C02 | O03 | C04 | C27 | 107.4° | 0.0° |
| O03 | C02 | C01 | H5 | 180.0° | 180.0° |
| O03 | C02 | C01 | H6 | 60.0° | 60.0° |
| O03 | C02 | C01 | H7 | 60.0° | 60.0° |
| O03 | C02 | H8 | H9 | 121.1° | 120.0° |
| O03 | C04 | C05 | C27 | 177.9° | 179.4° |
| O03 | C04 | C05 | C06 | 178.3° | 179.7° |
| O03 | C04 | C27 | C26 | 179.0° | 180.0° |
| C04 | O03 | C02 | H8 | 49.7° | 60.0° |
| C04 | O03 | C02 | H9 | 71.0° | 60.0° |
| O03 | C04 | C05 | H10 | 1.7° | 0.6° |
| O03 | C04 | C27 | H16 | 1.0° | 0.6° |
| O08 | C07 | C06 | C05 | 39.8° | 180.0° |
| O08 | C07 | C06 | N09 | 179.5° | 179.9° |
| O08 | C07 | C06 | C24 | 141.1° | 0.1° |
| O08 | C07 | N09 | N10 | 0.1° | 0.0° |
| O08 | C07 | N09 | H17 | 179.9° | 179.9° |
| C04 | C05 | C06 | H10 | 180.0° | 179.1° |
| C04 | C05 | C06 | C07 | 179.5° | 179.5° |
| C04 | C05 | C06 | C24 | 0.4° | 0.6° |
| C05 | C04 | C27 | C26 | 1.1° | 0.6° |
| C05 | C04 | C27 | H16 | 178.9° | 180.0° |
| C06 | C05 | C04 | C27 | 0.4° | 0.9° |
| C05 | C06 | C07 | C24 | 179.1° | 179.9° |
| C05 | C06 | C07 | N09 | 139.7° | 0.1° |
| C05 | C06 | C24 | C26 | 0.5° | 0.1° |
| C05 | C06 | C24 | F25 | 179.8° | 179.7° |
| C04 | C27 | C26 | H16 | 180.0° | 179.4° |
| C04 | C27 | C26 | C24 | 1.0° | 0.1° |
| C04 | C27 | C26 | H4 | 179.0° | 180.0° |
| C27 | C04 | C05 | H10 | 179.6° | 180.0° |
| C06 | C07 | N09 | N10 | 179.5° | 179.9° |
| C07 | C06 | C24 | C26 | 179.6° | 180.0° |
| C07 | C06 | C24 | F25 | 1.1° | 0.2° |
| C07 | C06 | C05 | H10 | 0.5° | 0.4° |
| C06 | C07 | N09 | H17 | 0.6° | 0.0° |
| N09 | C07 | C06 | C24 | 39.4° | 179.9° |
| C07 | N09 | N10 | H17 | 180.0° | 179.9° |
| C07 | N09 | N10 | S11 | 98.4° | 125.0° |
| C07 | N09 | N10 | H18 | 140.1° | 55.0° |
| C06 | C24 | C26 | C27 | 0.2° | 0.2° |
| C06 | C24 | C26 | F25 | 179.3° | 179.8° |
| C06 | C24 | C26 | H4 | 179.8° | 179.7° |
| C24 | C06 | C05 | H10 | 179.6° | 179.8° |
| N09 | N10 | S11 | H18 | 121.4° | 179.9° |
| N09 | N10 | S11 | O13 | 158.9° | 173.5° |
| N09 | N10 | S11 | O12 | 47.8° | 53.6° |
| N09 | N10 | S11 | C14 | 70.5° | 60.0° |
| N10 | S11 | O13 | O12 | 114.8° | 122.9° |
| N10 | S11 | O13 | C14 | 129.6° | 114.1° |
| N10 | S11 | O12 | C14 | 121.5° | 114.1° |
| N10 | S11 | C14 | C15 | 121.6° | 90.0° |
| N10 | S11 | C14 | C23 | 58.5° | 90.0° |
| S11 | N10 | N09 | H17 | 81.6° | 54.9° |
| O13 | S11 | O12 | C14 | 120.8° | 123.0° |
| O13 | S11 | C14 | C15 | 7.6° | 23.6° |
| O13 | S11 | C14 | C23 | 172.3° | 156.4° |
| O13 | S11 | N10 | H18 | 79.7° | 6.4° |
| C27 | C26 | C24 | H4 | 180.0° | 179.9° |
| C27 | C26 | C24 | F25 | 179.1° | 180.0° |
| O12 | S11 | C14 | C15 | 119.9° | 156.5° |
| O12 | S11 | C14 | C23 | 60.0° | 23.5° |
| O12 | S11 | N10 | H18 | 169.3° | 126.5° |
| S11 | C14 | C15 | C23 | 179.9° | 180.0° |
| S11 | C14 | C15 | C16 | 179.9° | 180.0° |
| S11 | C14 | C23 | C22 | 179.7° | 180.0° |
| S11 | C14 | C15 | H1 | 0.1° | 0.2° |
| S11 | C14 | C23 | H15 | 0.3° | 0.0° |
| C14 | S11 | N10 | H18 | 51.0° | 119.9° |
| C24 | C26 | C27 | H16 | 179.0° | 179.4° |
| F25 | C24 | C26 | H4 | 0.9° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C15 | C14 | C23 | C22 | 0.3° | 0.1° |
| C14 | C15 | C16 | O17 | 179.2° | 179.7° |
| C14 | C15 | C16 | C21 | 0.3° | 0.2° |
| C15 | C14 | C23 | H15 | 179.7° | 180.0° |
| C23 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C23 | C22 | H15 | 180.0° | 179.9° |
| C14 | C23 | C22 | C21 | 0.4° | 0.4° |
| C23 | C14 | C15 | H1 | 180.0° | 179.8° |
| C14 | C23 | C22 | H3 | 179.6° | 179.6° |
| C15 | C16 | O17 | C18 | 11.1° | 180.0° |
| C15 | C16 | O17 | C21 | 179.4° | 179.9° |
| C15 | C16 | C21 | C22 | 0.2° | 0.5° |
| C15 | C16 | C21 | H2 | 179.8° | 180.0° |
| C23 | C22 | C21 | C16 | 0.1° | 0.6° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 179.9° | 180.0° |
| C19 | C18 | O17 | H11 | 119.5° | 119.9° |
| C19 | C18 | O17 | H12 | 119.5° | 120.0° |
| C19 | C18 | O17 | C16 | 160.4° | 180.0° |
| C18 | C19 | O20 | H13 | 119.7° | 120.0° |
| C18 | C19 | O20 | H14 | 119.7° | 120.0° |
| C19 | C18 | H11 | H12 | 121.4° | 120.0° |
| C18 | C19 | H13 | H14 | 120.9° | 120.0° |
| C18 | C19 | O20 | H19 | 180.0° | 180.0° |
| C18 | O17 | C16 | C21 | 169.5° | 0.1° |
| O17 | C18 | C19 | O20 | 79.3° | 65.0° |
| O17 | C18 | H11 | H12 | 121.4° | 120.1° |
| O17 | C18 | C19 | H13 | 40.4° | 174.9° |
| O17 | C18 | C19 | H14 | 161.1° | 55.0° |
| O17 | C16 | C21 | C22 | 179.2° | 179.4° |
| O17 | C16 | C15 | H1 | 0.9° | 0.1° |
| O17 | C16 | C21 | H2 | 0.8° | 0.1° |
| C16 | O17 | C18 | H11 | 80.1° | 60.1° |
| C16 | O17 | C18 | H12 | 40.9° | 60.0° |
| C16 | C21 | C22 | H2 | 180.0° | 179.5° |
| C21 | C16 | C15 | H1 | 179.7° | 180.0° |
| C16 | C21 | C22 | H3 | 179.9° | 179.4° |
| O20 | C19 | C18 | H11 | 40.3° | 175.0° |
| O20 | C19 | C18 | H12 | 161.2° | 55.0° |
| O20 | C19 | H13 | H14 | 120.9° | 120.0° |
| C21 | C22 | C23 | H15 | 179.6° | 179.7° |
| H2 | C21 | C22 | H3 | 0.1° | 0.0° |
| H3 | C22 | C23 | H15 | 0.4° | 0.3° |
| H4 | C26 | C27 | H16 | 1.0° | 0.6° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 60.4° | 60.1° |
| H5 | C01 | C02 | H9 | 60.4° | 59.9° |
| H6 | C01 | C02 | H8 | 59.7° | 60.0° |
| H6 | C01 | C02 | H9 | 179.6° | 180.0° |
| H7 | C01 | C02 | H8 | 179.7° | 179.9° |
| H7 | C01 | C02 | H9 | 59.6° | 60.0° |
| H11 | C18 | C19 | H13 | 159.9° | 55.0° |
| H11 | C18 | C19 | H14 | 79.4° | 65.0° |
| H12 | C18 | C19 | H13 | 79.1° | 65.1° |
| H12 | C18 | C19 | H14 | 41.5° | 175.0° |
| H13 | C19 | O20 | H19 | 60.3° | 60.0° |
| H14 | C19 | O20 | H19 | 60.3° | 60.0° |
| H17 | N09 | N10 | H18 | 39.9° | 125.0° |






