A1C8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S11 | doub | 1.42Å | 1.46Å | |
| C13 | S11 | sing | 1.81Å | 1.81Å | |
| S11 | N10 | sing | 1.66Å | 1.71Å | |
| S11 | O12 | doub | 1.42Å | 1.46Å | |
| N10 | C09 | sing | 1.40Å | 1.46Å | |
| F08 | C07 | sing | 1.35Å | 1.36Å | |
| C09 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| F16 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C04 | C18 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| C02 | C19 | sing | 1.46Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.35Å | 1.33Å | |
| C20 | C21 | sing | 1.47Å | 1.54Å | |
| C30 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | N29 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| N29 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| F26 | C25 | sing | 1.40Å | 1.36Å | |
| C25 | F28 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| N03 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S11 | C13 | 110.1° | 110.5° |
| O14 | S11 | N10 | 111.9° | 104.3° |
| O14 | S11 | O12 | 102.1° | 121.1° |
| C13 | S11 | N10 | 109.3° | 104.4° |
| C13 | S11 | O12 | 111.8° | 110.5° |
| S11 | C13 | H3 | 109.5° | 109.4° |
| S11 | C13 | H4 | 109.5° | 109.5° |
| S11 | C13 | H5 | 109.4° | 109.5° |
| N10 | S11 | O12 | 111.5° | 104.3° |
| S11 | N10 | C09 | 121.4° | 120.0° |
| S11 | N10 | H22 | 106.4° | 120.0° |
| N10 | C09 | C07 | 120.0° | 120.1° |
| N10 | C09 | C15 | 120.3° | 120.1° |
| C09 | N10 | H22 | 106.4° | 120.0° |
| F08 | C07 | C09 | 119.8° | 120.1° |
| F08 | C07 | C06 | 119.8° | 120.0° |
| C07 | C09 | C15 | 119.6° | 119.8° |
| C09 | C07 | C06 | 120.4° | 119.9° |
| C09 | C15 | F16 | 119.6° | 120.0° |
| C09 | C15 | C17 | 120.2° | 119.9° |
| C07 | C06 | C05 | 119.8° | 120.1° |
| C07 | C06 | H2 | 120.1° | 120.0° |
| F16 | C15 | C17 | 120.2° | 120.1° |
| C15 | C17 | C05 | 120.0° | 120.1° |
| C15 | C17 | H6 | 120.0° | 119.9° |
| C06 | C05 | C17 | 120.0° | 120.2° |
| C06 | C05 | C04 | 119.7° | 119.9° |
| C05 | C06 | H2 | 120.1° | 120.0° |
| C17 | C05 | C04 | 120.3° | 120.0° |
| C05 | C17 | H6 | 120.0° | 119.9° |
| C05 | C04 | C18 | 109.4° | 109.5° |
| C05 | C04 | N03 | 109.5° | 109.5° |
| C05 | C04 | H1 | 109.2° | 109.5° |
| C33 | C32 | C31 | 112.5° | 109.5° |
| C33 | C32 | H16 | 108.7° | 109.5° |
| C33 | C32 | H17 | 108.7° | 109.5° |
| C32 | C33 | H18 | 109.5° | 109.5° |
| C32 | C33 | H19 | 109.5° | 109.5° |
| C32 | C33 | H20 | 109.5° | 109.4° |
| O01 | C02 | N03 | 120.3° | 120.0° |
| O01 | C02 | C19 | 120.1° | 120.0° |
| C18 | C04 | N03 | 109.1° | 109.4° |
| C18 | C04 | H1 | 109.4° | 109.5° |
| C04 | C18 | H7 | 109.5° | 109.5° |
| C04 | C18 | H8 | 109.4° | 109.4° |
| C04 | C18 | H9 | 109.5° | 109.5° |
| C04 | N03 | C02 | 120.7° | 120.0° |
| N03 | C04 | H1 | 110.2° | 109.5° |
| C04 | N03 | H21 | 119.6° | 120.0° |
| N03 | C02 | C19 | 119.6° | 120.0° |
| C02 | N03 | H21 | 119.6° | 120.0° |
| C02 | C19 | C20 | 119.3° | 120.0° |
| C02 | C19 | H10 | 120.3° | 120.0° |
| C32 | C31 | C30 | 112.3° | 109.5° |
| C32 | C31 | H14 | 108.7° | 109.4° |
| C32 | C31 | H15 | 108.7° | 109.5° |
| C31 | C32 | H16 | 108.7° | 109.5° |
| C31 | C32 | H17 | 108.7° | 109.5° |
| C31 | C30 | C21 | 120.0° | 119.7° |
| C31 | C30 | N29 | 120.0° | 119.7° |
| C30 | C31 | H14 | 108.8° | 109.5° |
| C30 | C31 | H15 | 108.8° | 109.5° |
| C19 | C20 | C21 | 121.2° | 120.0° |
| C20 | C19 | H10 | 120.4° | 120.0° |
| C19 | C20 | H11 | 119.4° | 120.0° |
| C20 | C21 | C30 | 119.6° | 120.6° |
| C20 | C21 | C22 | 120.4° | 120.6° |
| C21 | C20 | H11 | 119.4° | 120.0° |
| C21 | C30 | N29 | 120.0° | 120.5° |
| C30 | C21 | C22 | 120.0° | 118.8° |
| C30 | N29 | C24 | 122.3° | 121.9° |
| C21 | C22 | C23 | 117.6° | 118.3° |
| C21 | C22 | H12 | 121.2° | 120.8° |
| N29 | C24 | C23 | 120.4° | 121.1° |
| N29 | C24 | C25 | 119.3° | 119.5° |
| C22 | C23 | C24 | 119.7° | 119.3° |
| C23 | C22 | H12 | 121.2° | 120.9° |
| C22 | C23 | H13 | 120.2° | 120.3° |
| C23 | C24 | C25 | 120.3° | 119.4° |
| C24 | C23 | H13 | 120.1° | 120.4° |
| C24 | C25 | F26 | 109.5° | 109.5° |
| C24 | C25 | F28 | 109.0° | 109.5° |
| C24 | C25 | F27 | 110.2° | 109.5° |
| F26 | C25 | F28 | 109.4° | 109.5° |
| F26 | C25 | F27 | 109.7° | 109.4° |
| F28 | C25 | F27 | 109.1° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H14 | C31 | H15 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.5° |
| H18 | C33 | H19 | 109.4° | 109.5° |
| H18 | C33 | H20 | 109.4° | 109.4° |
| H19 | C33 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S11 | C13 | N10 | 123.3° | 111.6° |
| O14 | S11 | C13 | O12 | 112.7° | 136.8° |
| O14 | S11 | N10 | O12 | 113.6° | 127.9° |
| O14 | S11 | N10 | C09 | 161.0° | 178.5° |
| O14 | S11 | C13 | H3 | 180.0° | 61.2° |
| O14 | S11 | C13 | H4 | 60.0° | 178.8° |
| O14 | S11 | C13 | H5 | 60.0° | 58.7° |
| O14 | S11 | N10 | H22 | 39.3° | 1.5° |
| C13 | S11 | N10 | O12 | 124.1° | 116.1° |
| C13 | S11 | N10 | C09 | 76.8° | 62.5° |
| S11 | C13 | H3 | H4 | 120.0° | 120.0° |
| S11 | C13 | H3 | H5 | 120.0° | 120.0° |
| S11 | C13 | H4 | H5 | 120.0° | 120.1° |
| C13 | S11 | N10 | H22 | 161.5° | 117.5° |
| S11 | N10 | C09 | H22 | 121.6° | 180.0° |
| S11 | N10 | C09 | C07 | 96.8° | 120.0° |
| S11 | N10 | C09 | C15 | 83.9° | 60.0° |
| N10 | S11 | C13 | H3 | 56.7° | 172.9° |
| N10 | S11 | C13 | H4 | 63.3° | 67.2° |
| N10 | S11 | C13 | H5 | 176.7° | 52.9° |
| O12 | S11 | N10 | C09 | 47.3° | 53.6° |
| O12 | S11 | C13 | H3 | 67.3° | 75.6° |
| O12 | S11 | C13 | H4 | 172.7° | 44.4° |
| O12 | S11 | C13 | H5 | 52.7° | 164.5° |
| O12 | S11 | N10 | H22 | 74.3° | 126.4° |
| N10 | C09 | C07 | F08 | 0.8° | 0.0° |
| N10 | C09 | C07 | C15 | 179.3° | 180.0° |
| N10 | C09 | C07 | C06 | 179.6° | 180.0° |
| N10 | C09 | C15 | F16 | 0.3° | 0.1° |
| N10 | C09 | C15 | C17 | 179.8° | 179.8° |
| F08 | C07 | C09 | C06 | 179.6° | 180.0° |
| F08 | C07 | C09 | C15 | 179.9° | 180.0° |
| F08 | C07 | C06 | C05 | 179.8° | 180.0° |
| F08 | C07 | C06 | H2 | 0.2° | 0.1° |
| C07 | C09 | C15 | F16 | 179.7° | 179.9° |
| C07 | C09 | C15 | C17 | 0.4° | 0.2° |
| C09 | C07 | C06 | C05 | 0.1° | 0.0° |
| C09 | C07 | C06 | H2 | 179.9° | 180.0° |
| C07 | C09 | N10 | H22 | 141.6° | 59.9° |
| C15 | C09 | C07 | C06 | 0.2° | 0.0° |
| C09 | C15 | F16 | C17 | 179.9° | 179.9° |
| C09 | C15 | C17 | C05 | 0.5° | 0.5° |
| C09 | C15 | C17 | H6 | 179.5° | 180.0° |
| C15 | C09 | N10 | H22 | 37.7° | 120.0° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | C17 | 0.2° | 0.3° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| F16 | C15 | C17 | C05 | 179.6° | 179.7° |
| F16 | C15 | C17 | H6 | 0.4° | 0.1° |
| C15 | C17 | C05 | C06 | 0.4° | 0.5° |
| C15 | C17 | C05 | H6 | 180.0° | 179.5° |
| C15 | C17 | C05 | C04 | 179.7° | 179.7° |
| C06 | C05 | C17 | C04 | 179.9° | 179.8° |
| C06 | C05 | C04 | C18 | 111.0° | 100.0° |
| C06 | C05 | C04 | N03 | 129.5° | 140.0° |
| C06 | C05 | C04 | H1 | 8.7° | 20.0° |
| C06 | C05 | C17 | H6 | 179.6° | 180.0° |
| C17 | C05 | C04 | C18 | 68.9° | 80.3° |
| C17 | C05 | C04 | N03 | 50.6° | 39.7° |
| C17 | C05 | C04 | H1 | 171.4° | 159.7° |
| C17 | C05 | C06 | H2 | 179.8° | 179.7° |
| C05 | C04 | C18 | N03 | 119.7° | 120.0° |
| C05 | C04 | C18 | H1 | 119.6° | 120.0° |
| C05 | C04 | N03 | H1 | 120.1° | 120.0° |
| C05 | C04 | N03 | C02 | 75.9° | 155.0° |
| C04 | C05 | C06 | H2 | 0.1° | 0.0° |
| C04 | C05 | C17 | H6 | 0.3° | 0.2° |
| C05 | C04 | C18 | H7 | 180.0° | 60.0° |
| C05 | C04 | C18 | H8 | 60.0° | 180.0° |
| C05 | C04 | C18 | H9 | 60.0° | 60.0° |
| C05 | C04 | N03 | H21 | 104.1° | 25.0° |
| C33 | C32 | C31 | H16 | 120.5° | 120.0° |
| C33 | C32 | C31 | H17 | 120.5° | 120.0° |
| C33 | C32 | C31 | C30 | 170.3° | 180.0° |
| C33 | C32 | C31 | H14 | 49.9° | 60.0° |
| C33 | C32 | C31 | H15 | 69.2° | 60.0° |
| C33 | C32 | H16 | H17 | 118.7° | 120.0° |
| C32 | C33 | H18 | H19 | 120.0° | 120.1° |
| C32 | C33 | H18 | H20 | 120.0° | 119.9° |
| C32 | C33 | H19 | H20 | 120.0° | 120.0° |
| O01 | C02 | N03 | C04 | 0.3° | 0.3° |
| O01 | C02 | N03 | C19 | 180.0° | 179.7° |
| O01 | C02 | C19 | C20 | 12.5° | 0.3° |
| O01 | C02 | C19 | H10 | 167.5° | 179.7° |
| O01 | C02 | N03 | H21 | 179.7° | 179.7° |
| C18 | C04 | N03 | H1 | 120.1° | 120.0° |
| C18 | C04 | N03 | C02 | 164.3° | 85.0° |
| C04 | C18 | H7 | H8 | 120.0° | 120.0° |
| C04 | C18 | H7 | H9 | 120.0° | 120.0° |
| C04 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | C04 | N03 | H21 | 15.7° | 95.0° |
| C04 | N03 | C02 | H21 | 180.0° | 180.0° |
| C04 | N03 | C02 | C19 | 179.7° | 180.0° |
| N03 | C04 | C18 | H7 | 60.3° | 60.0° |
| N03 | C04 | C18 | H8 | 179.8° | 60.0° |
| N03 | C04 | C18 | H9 | 59.7° | 180.0° |
| N03 | C02 | C19 | C20 | 167.5° | 180.0° |
| C02 | N03 | C04 | H1 | 44.2° | 34.9° |
| N03 | C02 | C19 | H10 | 12.5° | 0.0° |
| C02 | C19 | C20 | H10 | 180.0° | 180.0° |
| C02 | C19 | C20 | C21 | 179.8° | 180.0° |
| C02 | C19 | C20 | H11 | 0.2° | 0.0° |
| C19 | C02 | N03 | H21 | 0.3° | 0.0° |
| C32 | C31 | C30 | H14 | 120.4° | 120.0° |
| C32 | C31 | C30 | H15 | 120.4° | 120.0° |
| C32 | C31 | C30 | C21 | 89.5° | 90.0° |
| C32 | C31 | C30 | N29 | 90.7° | 89.6° |
| C32 | C31 | H14 | H15 | 118.7° | 120.0° |
| C31 | C32 | H16 | H17 | 118.6° | 120.0° |
| C31 | C32 | C33 | H18 | 180.0° | 60.1° |
| C31 | C32 | C33 | H19 | 60.0° | 60.0° |
| C31 | C32 | C33 | H20 | 60.0° | 180.0° |
| C31 | C30 | C21 | C20 | 0.5° | 0.1° |
| C31 | C30 | C21 | N29 | 179.8° | 179.6° |
| C31 | C30 | C21 | C22 | 179.7° | 179.7° |
| C31 | C30 | N29 | C24 | 180.0° | 179.7° |
| C30 | C31 | H14 | H15 | 118.7° | 120.0° |
| C30 | C31 | C32 | H16 | 69.2° | 60.0° |
| C30 | C31 | C32 | H17 | 49.9° | 60.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C30 | 150.7° | 179.7° |
| C19 | C20 | C21 | C22 | 30.0° | 0.1° |
| C20 | C21 | C30 | C22 | 179.2° | 179.6° |
| C20 | C21 | C30 | N29 | 179.7° | 179.7° |
| C20 | C21 | C22 | C23 | 179.7° | 180.0° |
| C21 | C20 | C19 | H10 | 0.2° | 0.0° |
| C20 | C21 | C22 | H12 | 0.3° | 0.1° |
| C21 | C30 | N29 | C24 | 0.2° | 0.7° |
| C30 | C21 | C22 | C23 | 0.5° | 0.4° |
| C30 | C21 | C20 | H11 | 29.3° | 0.3° |
| C30 | C21 | C22 | H12 | 179.5° | 179.7° |
| C21 | C30 | C31 | H14 | 30.9° | 150.0° |
| C21 | C30 | C31 | H15 | 150.1° | 30.0° |
| N29 | C30 | C21 | C22 | 0.4° | 0.7° |
| C30 | N29 | C24 | C23 | 0.0° | 0.4° |
| C30 | N29 | C24 | C25 | 179.8° | 179.7° |
| N29 | C30 | C31 | H14 | 148.9° | 30.3° |
| N29 | C30 | C31 | H15 | 29.7° | 150.3° |
| C21 | C22 | C23 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C20 | H11 | 150.0° | 179.9° |
| C21 | C22 | C23 | H13 | 179.7° | 179.9° |
| N29 | C24 | C23 | C22 | 0.1° | 0.1° |
| N29 | C24 | C23 | C25 | 179.8° | 179.9° |
| N29 | C24 | C25 | F26 | 54.9° | 30.0° |
| N29 | C24 | C25 | F28 | 64.8° | 90.0° |
| N29 | C24 | C25 | F27 | 175.6° | 150.0° |
| N29 | C24 | C23 | H13 | 179.9° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 179.8° | 179.9° |
| C23 | C24 | C25 | F26 | 125.3° | 149.9° |
| C23 | C24 | C25 | F28 | 115.1° | 90.1° |
| C23 | C24 | C25 | F27 | 4.6° | 30.0° |
| C24 | C23 | C22 | H12 | 179.7° | 180.0° |
| C24 | C25 | F26 | F28 | 119.4° | 120.0° |
| C24 | C25 | F26 | F27 | 121.0° | 120.0° |
| C24 | C25 | F28 | F27 | 120.3° | 120.0° |
| C25 | C24 | C23 | H13 | 0.2° | 0.0° |
| F26 | C25 | F28 | F27 | 119.9° | 120.0° |
| H1 | C04 | C18 | H7 | 60.4° | 179.9° |
| H1 | C04 | C18 | H8 | 59.6° | 59.9° |
| H1 | C04 | C18 | H9 | 179.6° | 60.0° |
| H1 | C04 | N03 | H21 | 135.8° | 145.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H7 | C18 | H8 | H9 | 120.0° | 120.1° |
| H10 | C19 | C20 | H11 | 179.8° | 180.0° |
| H12 | C22 | C23 | H13 | 0.3° | 0.1° |
| H14 | C31 | C32 | H16 | 170.4° | 180.0° |
| H14 | C31 | C32 | H17 | 70.5° | 60.0° |
| H15 | C31 | C32 | H16 | 51.3° | 60.0° |
| H15 | C31 | C32 | H17 | 170.3° | 180.0° |
| H16 | C32 | C33 | H18 | 59.6° | 179.9° |
| H16 | C32 | C33 | H19 | 60.4° | 60.0° |
| H16 | C32 | C33 | H20 | 179.6° | 60.0° |
| H17 | C32 | C33 | H18 | 59.6° | 59.9° |
| H17 | C32 | C33 | H19 | 179.6° | 179.9° |
| H17 | C32 | C33 | H20 | 60.4° | 60.0° |
| H18 | C33 | H19 | H20 | 119.9° | 120.0° |






