Z5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S02 | doub | 1.42Å | 1.44Å | |
| S02 | N03 | sing | 1.66Å | 1.70Å | |
| S02 | C11 | sing | 1.76Å | 1.75Å | |
| S02 | O21 | doub | 1.42Å | 1.44Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | N06 | sing | 1.47Å | 1.48Å | |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| N06 | C09 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | F15 | sing | 1.40Å | 1.34Å | |
| C14 | F16 | sing | 1.40Å | 1.33Å | |
| C14 | F17 | sing | 1.40Å | 1.33Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | N03 | 114.1° | 106.4° |
| O01 | S02 | C11 | 111.5° | 106.4° |
| O01 | S02 | O21 | 101.2° | 123.2° |
| N03 | S02 | C11 | 111.0° | 107.2° |
| N03 | S02 | O21 | 109.5° | 106.4° |
| S02 | N03 | C04 | 113.2° | 120.0° |
| S02 | N03 | H03 | 108.6° | 120.0° |
| C11 | S02 | O21 | 109.0° | 106.4° |
| S02 | C11 | C12 | 117.6° | 120.0° |
| S02 | C11 | C20 | 121.8° | 120.0° |
| N03 | C04 | C05 | 118.3° | 109.5° |
| C04 | N03 | H03 | 108.5° | 120.0° |
| N03 | C04 | H041 | 107.2° | 109.4° |
| N03 | C04 | H042 | 107.2° | 109.4° |
| C04 | C05 | N06 | 117.3° | 109.5° |
| C05 | C04 | H041 | 107.2° | 109.5° |
| C05 | C04 | H042 | 107.2° | 109.5° |
| C04 | C05 | H051 | 107.5° | 109.5° |
| C04 | C05 | H052 | 107.5° | 109.4° |
| C05 | N06 | C07 | 110.2° | 111.0° |
| C05 | N06 | C09 | 115.5° | 111.0° |
| N06 | C05 | H051 | 107.5° | 109.5° |
| N06 | C05 | H052 | 107.5° | 109.5° |
| C07 | N06 | C09 | 111.4° | 111.0° |
| N06 | C07 | C08 | 118.5° | 109.5° |
| N06 | C07 | H071 | 107.2° | 109.5° |
| N06 | C07 | H072 | 107.2° | 109.5° |
| N06 | C09 | C10 | 119.0° | 109.5° |
| N06 | C09 | H091 | 107.1° | 109.5° |
| N06 | C09 | H092 | 107.0° | 109.4° |
| C08 | C07 | H071 | 107.2° | 109.5° |
| C08 | C07 | H072 | 107.2° | 109.4° |
| C07 | C08 | H081 | 109.5° | 109.5° |
| C07 | C08 | H082 | 109.5° | 109.5° |
| C07 | C08 | H083 | 109.5° | 109.5° |
| C10 | C09 | H091 | 107.0° | 109.5° |
| C10 | C09 | H092 | 107.0° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.4° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C12 | C11 | C20 | 120.6° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C20 | C19 | 119.6° | 120.0° |
| C11 | C20 | H20 | 120.2° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C12 | C13 | C18 | 119.5° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C14 | C13 | C18 | 121.7° | 120.0° |
| C13 | C14 | F15 | 109.8° | 109.5° |
| C13 | C14 | F16 | 109.8° | 109.4° |
| C13 | C14 | F17 | 110.6° | 109.5° |
| C13 | C18 | C19 | 120.3° | 120.0° |
| C13 | C18 | H18 | 119.8° | 120.0° |
| F15 | C14 | F16 | 107.3° | 109.5° |
| F15 | C14 | F17 | 110.3° | 109.5° |
| F16 | C14 | F17 | 108.9° | 109.5° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | N03 | C11 | 127.1° | 113.5° |
| O01 | S02 | N03 | O21 | 112.5° | 132.9° |
| O01 | S02 | C11 | O21 | 110.9° | 132.9° |
| O01 | S02 | N03 | C04 | 2.6° | 178.5° |
| O01 | S02 | C11 | C12 | 166.1° | 23.6° |
| O01 | S02 | C11 | C20 | 13.4° | 156.2° |
| O01 | S02 | N03 | H03 | 123.1° | 1.4° |
| N03 | S02 | C11 | O21 | 120.7° | 113.6° |
| S02 | N03 | C04 | H03 | 120.6° | 180.0° |
| S02 | N03 | C04 | C05 | 106.8° | 165.0° |
| N03 | S02 | C11 | C12 | 65.4° | 90.0° |
| N03 | S02 | C11 | C20 | 115.1° | 90.3° |
| S02 | N03 | C04 | H041 | 14.4° | 74.9° |
| S02 | N03 | C04 | H042 | 131.9° | 45.0° |
| C11 | S02 | N03 | C04 | 124.5° | 65.0° |
| S02 | C11 | C12 | C20 | 179.5° | 179.7° |
| S02 | C11 | C12 | C13 | 179.5° | 180.0° |
| S02 | C11 | C20 | C19 | 179.6° | 179.8° |
| C11 | S02 | N03 | H03 | 3.9° | 115.0° |
| S02 | C11 | C12 | H12 | 0.5° | 0.0° |
| S02 | C11 | C20 | H20 | 0.5° | 0.1° |
| O21 | S02 | N03 | C04 | 115.1° | 48.5° |
| O21 | S02 | C11 | C12 | 55.2° | 156.4° |
| O21 | S02 | C11 | C20 | 124.3° | 23.3° |
| O21 | S02 | N03 | H03 | 124.3° | 131.5° |
| N03 | C04 | C05 | H041 | 121.3° | 120.0° |
| N03 | C04 | C05 | H042 | 121.2° | 119.9° |
| N03 | C04 | C05 | N06 | 39.7° | 180.0° |
| N03 | C04 | H041 | H042 | 116.0° | 119.9° |
| N03 | C04 | C05 | H051 | 81.4° | 59.9° |
| N03 | C04 | C05 | H052 | 160.8° | 60.0° |
| C04 | C05 | N06 | H051 | 121.2° | 120.0° |
| C04 | C05 | N06 | H052 | 121.1° | 120.0° |
| C04 | C05 | N06 | C07 | 158.3° | 66.1° |
| C04 | C05 | N06 | C09 | 74.4° | 170.0° |
| C05 | C04 | N03 | H03 | 132.6° | 15.1° |
| C05 | C04 | H041 | H042 | 116.0° | 120.0° |
| C04 | C05 | H051 | H052 | 116.4° | 120.0° |
| C05 | N06 | C07 | C09 | 129.5° | 123.9° |
| C05 | N06 | C07 | C08 | 55.8° | 164.0° |
| C05 | N06 | C09 | C10 | 34.6° | 75.7° |
| N06 | C05 | C04 | H041 | 161.0° | 60.0° |
| N06 | C05 | C04 | H042 | 81.5° | 60.0° |
| N06 | C05 | H051 | H052 | 116.4° | 120.0° |
| C05 | N06 | C07 | H071 | 177.1° | 44.0° |
| C05 | N06 | C07 | H072 | 65.5° | 76.0° |
| C05 | N06 | C09 | H091 | 86.8° | 164.3° |
| C05 | N06 | C09 | H092 | 155.9° | 44.3° |
| N06 | C07 | C08 | H071 | 121.3° | 120.0° |
| N06 | C07 | C08 | H072 | 121.3° | 119.9° |
| C07 | N06 | C09 | C10 | 92.1° | 160.3° |
| C07 | N06 | C05 | H051 | 37.1° | 53.9° |
| C07 | N06 | C05 | H052 | 80.6° | 174.0° |
| N06 | C07 | H071 | H072 | 115.9° | 120.0° |
| C07 | N06 | C09 | H091 | 146.5° | 40.3° |
| C07 | N06 | C09 | H092 | 29.2° | 79.7° |
| N06 | C07 | C08 | H081 | 180.0° | 59.1° |
| N06 | C07 | C08 | H082 | 60.0° | 60.8° |
| N06 | C07 | C08 | H083 | 60.0° | 179.2° |
| C09 | N06 | C07 | C08 | 73.7° | 72.0° |
| N06 | C09 | C10 | H091 | 121.4° | 120.0° |
| N06 | C09 | C10 | H092 | 121.3° | 120.0° |
| C09 | N06 | C05 | H051 | 164.5° | 70.0° |
| C09 | N06 | C05 | H052 | 46.7° | 50.0° |
| C09 | N06 | C07 | H071 | 47.6° | 168.0° |
| C09 | N06 | C07 | H072 | 165.0° | 47.9° |
| N06 | C09 | H091 | H092 | 115.7° | 119.9° |
| N06 | C09 | C10 | H101 | 180.0° | 54.5° |
| N06 | C09 | C10 | H102 | 60.0° | 174.5° |
| N06 | C09 | C10 | H103 | 60.0° | 65.5° |
| C08 | C07 | H071 | H072 | 115.9° | 120.0° |
| C07 | C08 | H081 | H082 | 120.0° | 120.0° |
| C07 | C08 | H081 | H083 | 120.0° | 120.0° |
| C07 | C08 | H082 | H083 | 120.0° | 120.0° |
| C10 | C09 | H091 | H092 | 115.7° | 120.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C18 | 0.2° | 0.0° |
| C12 | C11 | C20 | C19 | 0.1° | 0.5° |
| C12 | C11 | C20 | H20 | 180.0° | 179.7° |
| C20 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C20 | C19 | C18 | 0.1° | 0.4° |
| C11 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C20 | C19 | H19 | 179.9° | 179.8° |
| C12 | C13 | C14 | C18 | 179.6° | 180.0° |
| C12 | C13 | C14 | F15 | 72.4° | 90.0° |
| C12 | C13 | C14 | F16 | 45.4° | 150.0° |
| C12 | C13 | C14 | F17 | 165.6° | 30.0° |
| C12 | C13 | C18 | C19 | 0.3° | 0.0° |
| C12 | C13 | C18 | H18 | 179.6° | 180.0° |
| C13 | C14 | F15 | F16 | 119.3° | 119.9° |
| C13 | C14 | F15 | F17 | 122.2° | 120.0° |
| C13 | C14 | F16 | F17 | 121.2° | 120.0° |
| C14 | C13 | C18 | C19 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 0.2° | 0.0° |
| C14 | C13 | C18 | H18 | 0.0° | 0.0° |
| C18 | C13 | C14 | F15 | 107.3° | 89.9° |
| C18 | C13 | C14 | F16 | 135.0° | 30.0° |
| C18 | C13 | C14 | F17 | 14.7° | 150.0° |
| C13 | C18 | C19 | H18 | 180.0° | 180.0° |
| C13 | C18 | C19 | C20 | 0.3° | 0.2° |
| C18 | C13 | C12 | H12 | 179.8° | 179.9° |
| C13 | C18 | C19 | H19 | 179.7° | 180.0° |
| F15 | C14 | F16 | F17 | 119.4° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C20 | C19 | C18 | H18 | 179.7° | 179.8° |
| H03 | N03 | C04 | H041 | 106.2° | 105.0° |
| H03 | N03 | C04 | H042 | 11.3° | 135.1° |
| H041 | C04 | C05 | H051 | 39.8° | 180.0° |
| H041 | C04 | C05 | H052 | 77.9° | 60.0° |
| H042 | C04 | C05 | H051 | 157.3° | 60.0° |
| H042 | C04 | C05 | H052 | 39.6° | 180.0° |
| H071 | C07 | C08 | H081 | 58.7° | 179.2° |
| H071 | C07 | C08 | H082 | 178.7° | 59.2° |
| H071 | C07 | C08 | H083 | 61.3° | 60.8° |
| H072 | C07 | C08 | H081 | 58.7° | 60.8° |
| H072 | C07 | C08 | H082 | 61.3° | 179.2° |
| H072 | C07 | C08 | H083 | 178.7° | 59.2° |
| H091 | C09 | C10 | H101 | 58.7° | 65.5° |
| H091 | C09 | C10 | H102 | 178.6° | 54.5° |
| H091 | C09 | C10 | H103 | 61.3° | 174.5° |
| H092 | C09 | C10 | H101 | 58.7° | 174.5° |
| H092 | C09 | C10 | H102 | 61.3° | 65.5° |
| H092 | C09 | C10 | H103 | 178.7° | 54.5° |
| H081 | C08 | H082 | H083 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
