A1IFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| O05 | P04 | sing | 1.61Å | 1.54Å | |
| O06 | P04 | sing | 1.61Å | 1.51Å | |
| O07 | P04 | doub | 1.48Å | 1.51Å | |
| P04 | C03 | sing | 1.82Å | 1.85Å | |
| C08 | C03 | sing | 1.53Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.51Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C09 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| N12 | C02 | sing | 1.35Å | 1.43Å | |
| C13 | N12 | sing | 1.40Å | 1.45Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.40Å | 1.46Å | |
| S20 | N19 | sing | 1.66Å | 1.71Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| CL25 | C24 | sing | 1.74Å | 1.78Å | |
| C26 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| CL27 | C26 | sing | 1.74Å | 1.79Å | |
| C28 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.80Å | |
| O29 | S20 | doub | 1.42Å | 1.47Å | |
| O30 | S20 | doub | 1.42Å | 1.47Å | |
| C15 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| O06 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.5° | 120.0° |
| O01 | C02 | N12 | 124.7° | 120.0° |
| O05 | P04 | O06 | 113.9° | 109.5° |
| O05 | P04 | O07 | 109.2° | 109.5° |
| O05 | P04 | C03 | 105.0° | 109.5° |
| P04 | O05 | H1 | 109.5° | 114.0° |
| O06 | P04 | O07 | 107.3° | 109.5° |
| O06 | P04 | C03 | 112.8° | 109.4° |
| P04 | O06 | H2 | 109.5° | 114.0° |
| O07 | P04 | C03 | 108.6° | 109.5° |
| P04 | C03 | C08 | 113.5° | 109.5° |
| P04 | C03 | C02 | 107.5° | 109.4° |
| P04 | C03 | H031 | 106.3° | 109.5° |
| C03 | C08 | C09 | 116.4° | 109.4° |
| C08 | C03 | C02 | 109.4° | 109.5° |
| C08 | C03 | H031 | 110.1° | 109.5° |
| C03 | C08 | H082 | 107.7° | 109.5° |
| C03 | C08 | H081 | 107.7° | 109.5° |
| C08 | C09 | C10 | 108.1° | 109.5° |
| C08 | C09 | C11 | 112.0° | 109.5° |
| C09 | C08 | H082 | 107.7° | 109.5° |
| C09 | C08 | H081 | 107.7° | 109.5° |
| C08 | C09 | H091 | 108.8° | 109.5° |
| C10 | C09 | C11 | 110.5° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.4° |
| C09 | C10 | H102 | 109.4° | 109.5° |
| C09 | C10 | H103 | 109.4° | 109.5° |
| C10 | C09 | H091 | 108.7° | 109.5° |
| C11 | C09 | H091 | 108.8° | 109.5° |
| C09 | C11 | H112 | 109.5° | 109.5° |
| C09 | C11 | H111 | 109.5° | 109.5° |
| C09 | C11 | H113 | 109.5° | 109.5° |
| C03 | C02 | N12 | 112.7° | 120.0° |
| C02 | C03 | H031 | 109.9° | 109.4° |
| C02 | N12 | C13 | 124.2° | 120.0° |
| C02 | N12 | H121 | 117.9° | 120.0° |
| N12 | C13 | C14 | 117.4° | 120.0° |
| N12 | C13 | C16 | 121.9° | 120.0° |
| C13 | N12 | H121 | 117.9° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | C18 | 119.2° | 120.0° |
| C14 | C15 | H151 | 120.4° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C14 | C13 | C16 | 120.7° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C13 | C16 | C17 | 119.7° | 120.0° |
| C13 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C16 | H161 | 120.2° | 120.0° |
| C17 | C18 | N19 | 118.0° | 120.0° |
| C17 | C18 | C15 | 119.9° | 120.0° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C18 | N19 | S20 | 124.1° | 120.0° |
| N19 | C18 | C15 | 122.0° | 120.0° |
| C18 | N19 | H191 | 105.7° | 120.0° |
| N19 | S20 | C21 | 103.1° | 107.2° |
| N19 | S20 | O29 | 113.0° | 106.4° |
| N19 | S20 | O30 | 114.3° | 106.4° |
| S20 | N19 | H191 | 105.7° | 120.0° |
| C21 | C22 | C23 | 119.2° | 120.1° |
| C22 | C21 | S20 | 118.1° | 120.0° |
| C22 | C21 | C28 | 121.8° | 120.0° |
| C21 | C22 | H221 | 120.4° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C23 | C22 | H221 | 120.4° | 120.0° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | CL25 | 116.5° | 120.0° |
| C23 | C24 | C26 | 120.8° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| CL25 | C24 | C26 | 122.7° | 120.0° |
| C24 | C26 | CL27 | 123.1° | 120.0° |
| C24 | C26 | C28 | 119.1° | 119.9° |
| CL27 | C26 | C28 | 117.9° | 120.0° |
| C26 | C28 | C21 | 119.3° | 120.0° |
| C26 | C28 | H281 | 120.3° | 120.0° |
| C21 | S20 | O29 | 112.1° | 106.4° |
| C21 | S20 | O30 | 111.1° | 106.4° |
| S20 | C21 | C28 | 120.1° | 120.0° |
| O29 | S20 | O30 | 103.5° | 123.2° |
| C18 | C15 | H151 | 120.4° | 120.0° |
| C21 | C28 | H281 | 120.3° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | P04 | 81.0° | 30.0° |
| O01 | C02 | C03 | C08 | 42.8° | 90.0° |
| O01 | C02 | C03 | N12 | 176.5° | 179.9° |
| O01 | C02 | N12 | C13 | 2.7° | 5.1° |
| O01 | C02 | N12 | H121 | 177.3° | 175.0° |
| O01 | C02 | C03 | H031 | 163.7° | 150.0° |
| O05 | P04 | O06 | O07 | 121.0° | 120.0° |
| O05 | P04 | O06 | C03 | 119.5° | 120.0° |
| O05 | P04 | O07 | C03 | 113.9° | 120.0° |
| O05 | P04 | C03 | C08 | 175.1° | 178.6° |
| O05 | P04 | C03 | C02 | 63.7° | 58.6° |
| O05 | P04 | C03 | H031 | 54.0° | 61.3° |
| O05 | P04 | O06 | H2 | 120.9° | 162.3° |
| O06 | P04 | O07 | C03 | 122.2° | 120.0° |
| O06 | P04 | C03 | C08 | 60.3° | 61.4° |
| O06 | P04 | C03 | C02 | 60.9° | 178.6° |
| O06 | P04 | C03 | H031 | 178.5° | 58.7° |
| O06 | P04 | O05 | H1 | 120.0° | 180.0° |
| O07 | P04 | C03 | C08 | 58.5° | 58.6° |
| O07 | P04 | C03 | C02 | 179.7° | 61.4° |
| O07 | P04 | C03 | H031 | 62.7° | 178.6° |
| O07 | P04 | O05 | H1 | 0.0° | 60.0° |
| O07 | P04 | O06 | H2 | 0.0° | 42.3° |
| P04 | C03 | C08 | C02 | 120.1° | 120.0° |
| P04 | C03 | C08 | H031 | 119.0° | 120.1° |
| P04 | C03 | C08 | C09 | 175.9° | 68.8° |
| P04 | C03 | C02 | H031 | 115.3° | 120.0° |
| P04 | C03 | C02 | N12 | 102.5° | 150.0° |
| P04 | C03 | C08 | H082 | 54.9° | 171.2° |
| P04 | C03 | C08 | H081 | 63.1° | 51.2° |
| C03 | P04 | O05 | H1 | 116.2° | 60.0° |
| C03 | P04 | O06 | H2 | 119.6° | 77.7° |
| C03 | C08 | C09 | H082 | 121.0° | 120.0° |
| C03 | C08 | C09 | H081 | 121.0° | 120.0° |
| C03 | C08 | C09 | C10 | 59.2° | 174.2° |
| C03 | C08 | C09 | C11 | 178.9° | 65.8° |
| C08 | C03 | C02 | H031 | 121.0° | 120.0° |
| C08 | C03 | C02 | N12 | 133.7° | 89.9° |
| C03 | C08 | H082 | H081 | 116.9° | 120.0° |
| C03 | C08 | C09 | H091 | 58.6° | 54.2° |
| C08 | C09 | C10 | C11 | 122.8° | 120.0° |
| C08 | C09 | C10 | H091 | 118.0° | 120.0° |
| C08 | C09 | C11 | H091 | 120.3° | 120.0° |
| C09 | C08 | C03 | C02 | 55.7° | 171.2° |
| C08 | C09 | C10 | H101 | 180.0° | 60.0° |
| C08 | C09 | C10 | H102 | 60.0° | 180.0° |
| C08 | C09 | C10 | H103 | 60.0° | 60.0° |
| C09 | C08 | C03 | H031 | 65.1° | 51.3° |
| C09 | C08 | H082 | H081 | 116.9° | 120.0° |
| C08 | C09 | C11 | H112 | 180.0° | 60.0° |
| C08 | C09 | C11 | H111 | 60.0° | 180.0° |
| C08 | C09 | C11 | H113 | 60.0° | 60.0° |
| C10 | C09 | C11 | H091 | 119.2° | 120.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 119.9° | 120.0° |
| C10 | C09 | C08 | H082 | 179.8° | 65.8° |
| C10 | C09 | C08 | H081 | 61.8° | 54.2° |
| C10 | C09 | C11 | H112 | 59.5° | 60.0° |
| C10 | C09 | C11 | H111 | 179.5° | 60.0° |
| C10 | C09 | C11 | H113 | 60.5° | 180.0° |
| C11 | C09 | C10 | H101 | 57.2° | 180.0° |
| C11 | C09 | C10 | H102 | 62.8° | 60.0° |
| C11 | C09 | C10 | H103 | 177.2° | 60.0° |
| C11 | C09 | C08 | H082 | 57.9° | 54.2° |
| C11 | C09 | C08 | H081 | 60.1° | 174.2° |
| C09 | C11 | H112 | H111 | 120.0° | 120.0° |
| C09 | C11 | H112 | H113 | 120.0° | 120.0° |
| C09 | C11 | H111 | H113 | 120.0° | 120.1° |
| C03 | C02 | N12 | C13 | 179.1° | 175.0° |
| C03 | C02 | N12 | H121 | 0.8° | 5.0° |
| C02 | C03 | C08 | H082 | 65.2° | 51.2° |
| C02 | C03 | C08 | H081 | 176.7° | 68.8° |
| C02 | N12 | C13 | H121 | 180.0° | 179.9° |
| C02 | N12 | C13 | C14 | 155.9° | 35.4° |
| C02 | N12 | C13 | C16 | 26.7° | 145.0° |
| N12 | C02 | C03 | H031 | 12.8° | 30.1° |
| N12 | C13 | C14 | C15 | 178.6° | 180.0° |
| N12 | C13 | C14 | C16 | 177.5° | 179.6° |
| N12 | C13 | C16 | C17 | 178.4° | 180.0° |
| N12 | C13 | C14 | H141 | 1.4° | 0.1° |
| N12 | C13 | C16 | H161 | 1.6° | 0.1° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 1.1° | 0.3° |
| C14 | C15 | C18 | C17 | 0.6° | 0.3° |
| C14 | C15 | C18 | N19 | 179.4° | 180.0° |
| C14 | C15 | C18 | H151 | 180.0° | 180.0° |
| C14 | C13 | C16 | C17 | 1.1° | 0.3° |
| C13 | C14 | C15 | C18 | 0.3° | 0.0° |
| C14 | C13 | N12 | H121 | 24.1° | 144.7° |
| C13 | C14 | C15 | H151 | 179.7° | 179.9° |
| C14 | C13 | C16 | H161 | 178.9° | 179.7° |
| C13 | C16 | C17 | H161 | 180.0° | 180.0° |
| C13 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C13 | N12 | H121 | 153.3° | 35.0° |
| C13 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C13 | C14 | H141 | 178.9° | 179.7° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 179.5° | 180.0° |
| C16 | C17 | C18 | C15 | 0.6° | 0.3° |
| C17 | C18 | N19 | C15 | 178.8° | 179.8° |
| C17 | C18 | N19 | S20 | 166.1° | 46.0° |
| C17 | C18 | C15 | H151 | 179.4° | 179.8° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C18 | N19 | H191 | 72.0° | 134.0° |
| C18 | N19 | S20 | H191 | 122.0° | 180.0° |
| C18 | N19 | S20 | C21 | 83.6° | 62.0° |
| C18 | N19 | S20 | O29 | 155.2° | 175.5° |
| C18 | N19 | S20 | O30 | 37.2° | 51.6° |
| N19 | C18 | C15 | H151 | 0.6° | 0.0° |
| N19 | C18 | C17 | H171 | 0.5° | 0.0° |
| N19 | S20 | C21 | C22 | 53.7° | 84.5° |
| N19 | S20 | C21 | O29 | 121.8° | 113.5° |
| N19 | S20 | C21 | O30 | 122.9° | 113.5° |
| N19 | S20 | O29 | O30 | 124.2° | 122.9° |
| S20 | N19 | C18 | C15 | 15.1° | 133.7° |
| N19 | S20 | C21 | C28 | 124.6° | 95.2° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C22 | C21 | C28 | C26 | 0.8° | 0.2° |
| C22 | C21 | S20 | C28 | 178.3° | 179.8° |
| C22 | C21 | S20 | O29 | 68.1° | 29.0° |
| C22 | C21 | S20 | O30 | 176.6° | 161.9° |
| C22 | C21 | C28 | H281 | 179.2° | 179.7° |
| C21 | C22 | C23 | H231 | 179.3° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 179.7° |
| C22 | C23 | C24 | CL25 | 179.8° | 180.0° |
| C22 | C23 | C24 | C26 | 0.3° | 0.3° |
| C23 | C22 | C21 | S20 | 179.1° | 180.0° |
| C23 | C22 | C21 | C28 | 0.9° | 0.2° |
| C23 | C24 | CL25 | C26 | 179.8° | 179.7° |
| C23 | C24 | C26 | CL27 | 179.9° | 180.0° |
| C23 | C24 | C26 | C28 | 0.2° | 0.3° |
| C24 | C23 | C22 | H221 | 179.3° | 180.0° |
| CL25 | C24 | C26 | CL27 | 0.1° | 0.3° |
| CL25 | C24 | C26 | C28 | 180.0° | 180.0° |
| CL25 | C24 | C23 | H231 | 0.2° | 0.3° |
| C24 | C26 | CL27 | C28 | 179.9° | 179.7° |
| C24 | C26 | C28 | C21 | 0.4° | 0.1° |
| C24 | C26 | C28 | H281 | 179.6° | 180.0° |
| C26 | C24 | C23 | H231 | 179.7° | 179.9° |
| CL27 | C26 | C28 | C21 | 179.7° | 179.7° |
| CL27 | C26 | C28 | H281 | 0.3° | 0.3° |
| C26 | C28 | C21 | S20 | 178.9° | 180.0° |
| C26 | C28 | C21 | H281 | 180.0° | 179.9° |
| C21 | S20 | O29 | O30 | 119.9° | 123.0° |
| S20 | C21 | C22 | H221 | 0.9° | 0.0° |
| S20 | C21 | C28 | H281 | 1.1° | 0.0° |
| C21 | S20 | N19 | H191 | 154.4° | 118.0° |
| O29 | S20 | C21 | C28 | 113.6° | 151.3° |
| O29 | S20 | N19 | H191 | 33.2° | 4.5° |
| O30 | S20 | C21 | C28 | 1.7° | 18.3° |
| O30 | S20 | N19 | H191 | 84.8° | 128.4° |
| C15 | C18 | C17 | H171 | 179.4° | 179.7° |
| C18 | C15 | C14 | H141 | 179.7° | 180.0° |
| C15 | C18 | N19 | H191 | 106.9° | 46.3° |
| C28 | C21 | C22 | H221 | 179.1° | 179.8° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| H101 | C10 | C09 | H091 | 62.0° | 60.0° |
| H102 | C10 | C09 | H091 | 178.0° | 60.0° |
| H103 | C10 | C09 | H091 | 58.0° | 180.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H221 | C22 | C23 | H231 | 0.7° | 0.3° |
| H031 | C03 | C08 | H082 | 173.9° | 68.7° |
| H031 | C03 | C08 | H081 | 55.9° | 171.3° |
| H082 | C08 | C09 | H091 | 62.4° | 174.2° |
| H081 | C08 | C09 | H091 | 179.6° | 65.8° |
| H091 | C09 | C11 | H112 | 59.7° | 180.0° |
| H091 | C09 | C11 | H111 | 60.3° | 60.0° |
| H091 | C09 | C11 | H113 | 179.7° | 60.0° |
| H112 | C11 | H111 | H113 | 120.0° | 120.0° |






