A1IFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.79Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.52Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.42Å | |
| O16 | P15 | sing | 1.61Å | 1.47Å | |
| O17 | P15 | sing | 1.61Å | 1.50Å | |
| O18 | P15 | doub | 1.48Å | 1.50Å | |
| P15 | C14 | sing | 1.82Å | 1.80Å | |
| C19 | C14 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| O23 | C13 | doub | 1.21Å | 1.21Å | |
| N12 | C11 | sing | 1.40Å | 1.45Å | |
| C24 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| O17 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 118.8° | 119.9° |
| CL01 | C02 | C05 | 119.7° | 119.9° |
| C04 | C03 | C02 | 118.6° | 120.1° |
| C03 | C04 | C07 | 120.2° | 119.9° |
| C04 | C03 | H031 | 120.7° | 120.0° |
| C03 | C04 | H041 | 119.9° | 120.1° |
| C03 | C02 | C05 | 121.5° | 120.2° |
| C02 | C03 | H031 | 120.7° | 120.0° |
| C02 | C05 | C06 | 119.4° | 120.1° |
| C02 | C05 | H051 | 120.3° | 119.9° |
| C05 | C06 | C07 | 120.1° | 119.9° |
| C06 | C05 | H051 | 120.3° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.1° |
| C06 | C07 | C08 | 120.8° | 120.1° |
| C06 | C07 | C04 | 120.1° | 119.8° |
| C07 | C06 | H061 | 120.0° | 120.1° |
| C07 | C08 | C09 | 119.7° | 120.1° |
| C08 | C07 | C04 | 119.0° | 120.1° |
| C07 | C08 | C25 | 121.2° | 120.0° |
| C08 | C09 | C10 | 120.3° | 120.0° |
| C09 | C08 | C25 | 119.1° | 119.9° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.8° | 120.1° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C10 | C09 | H091 | 119.8° | 120.1° |
| C10 | C11 | N12 | 116.0° | 120.0° |
| C10 | C11 | C24 | 120.7° | 120.1° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| N12 | C13 | C14 | 114.3° | 120.0° |
| N12 | C13 | O23 | 121.7° | 119.9° |
| C13 | N12 | C11 | 123.3° | 120.0° |
| C13 | N12 | H121 | 118.4° | 120.0° |
| O16 | P15 | O17 | 105.0° | 109.5° |
| O16 | P15 | O18 | 115.1° | 109.5° |
| O16 | P15 | C14 | 102.1° | 109.5° |
| P15 | O16 | H1 | 109.5° | 114.0° |
| O17 | P15 | O18 | 114.8° | 109.5° |
| O17 | P15 | C14 | 109.9° | 109.4° |
| P15 | O17 | H2 | 109.5° | 114.1° |
| O18 | P15 | C14 | 109.3° | 109.5° |
| P15 | C14 | C19 | 116.6° | 109.5° |
| P15 | C14 | C13 | 114.4° | 109.5° |
| P15 | C14 | H141 | 103.8° | 109.4° |
| C14 | C19 | C20 | 114.3° | 109.5° |
| C19 | C14 | C13 | 108.6° | 109.5° |
| C19 | C14 | H141 | 106.2° | 109.5° |
| C14 | C19 | H192 | 108.3° | 109.4° |
| C14 | C19 | H191 | 108.3° | 109.4° |
| C19 | C20 | C21 | 107.8° | 109.4° |
| C19 | C20 | C22 | 114.5° | 109.5° |
| C19 | C20 | H201 | 107.7° | 109.5° |
| C20 | C19 | H192 | 108.2° | 109.5° |
| C20 | C19 | H191 | 108.2° | 109.6° |
| C21 | C20 | C22 | 111.4° | 109.5° |
| C21 | C20 | H201 | 107.6° | 109.4° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H213 | 109.4° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.5° |
| C22 | C20 | H201 | 107.7° | 109.5° |
| C20 | C22 | H221 | 109.5° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| C20 | C22 | H222 | 109.5° | 109.5° |
| C14 | C13 | O23 | 124.0° | 120.0° |
| C13 | C14 | H141 | 106.4° | 109.5° |
| N12 | C11 | C24 | 123.1° | 120.0° |
| C11 | N12 | H121 | 118.4° | 120.0° |
| C11 | C24 | C25 | 118.4° | 120.0° |
| C11 | C24 | H241 | 120.8° | 120.0° |
| C24 | C25 | C08 | 121.4° | 120.0° |
| C25 | C24 | H241 | 120.8° | 120.0° |
| C24 | C25 | H251 | 119.3° | 120.0° |
| C07 | C04 | H041 | 119.9° | 120.0° |
| C08 | C25 | H251 | 119.3° | 120.1° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C04 | 179.2° | 179.9° |
| CL01 | C02 | C03 | C05 | 179.7° | 179.7° |
| CL01 | C02 | C05 | C06 | 179.4° | 180.0° |
| CL01 | C02 | C03 | H031 | 0.8° | 0.0° |
| CL01 | C02 | C05 | H051 | 0.6° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C05 | 1.1° | 0.3° |
| C03 | C04 | C07 | C06 | 1.9° | 0.2° |
| C03 | C04 | C07 | C08 | 178.8° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 179.9° |
| C03 | C02 | C05 | C06 | 0.9° | 0.3° |
| C02 | C03 | C04 | C07 | 1.5° | 0.1° |
| C02 | C03 | C04 | H041 | 178.5° | 180.0° |
| C03 | C02 | C05 | H051 | 179.1° | 179.7° |
| C02 | C05 | C06 | H051 | 180.0° | 179.9° |
| C02 | C05 | C06 | C07 | 1.2° | 0.1° |
| C05 | C02 | C03 | H031 | 178.9° | 179.7° |
| C02 | C05 | C06 | H061 | 178.8° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 178.6° | 180.0° |
| C05 | C06 | C07 | C04 | 1.7° | 0.2° |
| C06 | C07 | C08 | C04 | 176.9° | 179.8° |
| C06 | C07 | C08 | C09 | 32.0° | 179.7° |
| C06 | C07 | C08 | C25 | 147.9° | 0.2° |
| C06 | C07 | C04 | H041 | 178.1° | 179.8° |
| C07 | C06 | C05 | H051 | 178.8° | 180.0° |
| C07 | C08 | C09 | C25 | 179.9° | 179.5° |
| C07 | C08 | C09 | C10 | 177.8° | 179.9° |
| C07 | C08 | C25 | C24 | 179.7° | 180.0° |
| C08 | C07 | C04 | H041 | 1.2° | 0.1° |
| C08 | C07 | C06 | H061 | 1.5° | 0.1° |
| C07 | C08 | C09 | H091 | 2.3° | 0.1° |
| C07 | C08 | C25 | H251 | 0.3° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 4.9° | 0.3° |
| C09 | C08 | C25 | C24 | 0.3° | 0.5° |
| C09 | C08 | C07 | C04 | 144.9° | 0.5° |
| C08 | C09 | C10 | H101 | 175.1° | 180.0° |
| C09 | C08 | C25 | H251 | 179.7° | 179.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C09 | C10 | C11 | N12 | 179.0° | 180.0° |
| C09 | C10 | C11 | C24 | 5.5° | 0.0° |
| C10 | C09 | C08 | C25 | 2.3° | 0.6° |
| C10 | C11 | N12 | C13 | 143.8° | 33.7° |
| C10 | C11 | N12 | C24 | 175.4° | 180.0° |
| C10 | C11 | C24 | C25 | 3.5° | 0.0° |
| C10 | C11 | N12 | H121 | 36.2° | 146.3° |
| C10 | C11 | C24 | H241 | 176.5° | 180.0° |
| C11 | C10 | C09 | H091 | 175.1° | 179.8° |
| N12 | C13 | C14 | P15 | 92.2° | 150.0° |
| N12 | C13 | C14 | C19 | 135.7° | 90.0° |
| N12 | C13 | C14 | O23 | 179.2° | 180.0° |
| C13 | N12 | C11 | H121 | 180.0° | 180.0° |
| C13 | N12 | C11 | C24 | 31.5° | 146.3° |
| N12 | C13 | C14 | H141 | 21.8° | 30.0° |
| O16 | P15 | O17 | O18 | 127.3° | 120.0° |
| O16 | P15 | O17 | C14 | 109.1° | 120.0° |
| O16 | P15 | O18 | C14 | 114.0° | 120.0° |
| O16 | P15 | C14 | C19 | 66.4° | 177.5° |
| O16 | P15 | C14 | C13 | 61.9° | 62.5° |
| O16 | P15 | C14 | H141 | 177.3° | 57.5° |
| O16 | P15 | O17 | H2 | 127.3° | 174.8° |
| O17 | P15 | O18 | C14 | 123.9° | 120.0° |
| O17 | P15 | C14 | C19 | 177.4° | 57.5° |
| O17 | P15 | C14 | C13 | 49.2° | 177.5° |
| O17 | P15 | C14 | H141 | 66.3° | 62.5° |
| O17 | P15 | O16 | H1 | 127.1° | 180.0° |
| O18 | P15 | C14 | C19 | 55.9° | 62.5° |
| O18 | P15 | C14 | C13 | 175.9° | 57.5° |
| O18 | P15 | C14 | H141 | 60.4° | 177.5° |
| O18 | P15 | O16 | H1 | 0.0° | 60.0° |
| O18 | P15 | O17 | H2 | 0.0° | 54.8° |
| P15 | C14 | C19 | C13 | 131.0° | 120.0° |
| P15 | C14 | C19 | H141 | 115.0° | 120.0° |
| P15 | C14 | C19 | C20 | 175.9° | 174.6° |
| P15 | C14 | C13 | H141 | 114.0° | 120.0° |
| P15 | C14 | C13 | O23 | 88.7° | 30.0° |
| P15 | C14 | C19 | H192 | 63.4° | 54.7° |
| P15 | C14 | C19 | H191 | 55.2° | 65.3° |
| C14 | P15 | O16 | H1 | 118.2° | 60.0° |
| C14 | P15 | O17 | H2 | 123.6° | 65.2° |
| C14 | C19 | C20 | H192 | 120.7° | 119.9° |
| C14 | C19 | C20 | H191 | 120.7° | 120.0° |
| C14 | C19 | C20 | C21 | 174.0° | 175.0° |
| C14 | C19 | C20 | C22 | 61.6° | 65.0° |
| C19 | C14 | C13 | H141 | 113.9° | 120.0° |
| C19 | C14 | C13 | O23 | 43.5° | 90.0° |
| C14 | C19 | C20 | H201 | 58.2° | 55.1° |
| C14 | C19 | H192 | H191 | 117.8° | 119.9° |
| C19 | C20 | C21 | C22 | 126.3° | 120.0° |
| C19 | C20 | C21 | H201 | 115.8° | 120.0° |
| C19 | C20 | C22 | H201 | 119.7° | 120.1° |
| C20 | C19 | C14 | C13 | 53.1° | 65.4° |
| C19 | C20 | C21 | H211 | 180.0° | 60.1° |
| C19 | C20 | C21 | H213 | 60.0° | 180.0° |
| C19 | C20 | C21 | H212 | 60.0° | 60.0° |
| C19 | C20 | C22 | H221 | 180.0° | 63.0° |
| C19 | C20 | C22 | H223 | 60.0° | 56.9° |
| C19 | C20 | C22 | H222 | 60.0° | 177.0° |
| C20 | C19 | C14 | H141 | 60.9° | 54.7° |
| C20 | C19 | H192 | H191 | 117.8° | 120.1° |
| C21 | C20 | C22 | H201 | 117.8° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 119.9° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H213 | H212 | 120.0° | 120.0° |
| C21 | C20 | C22 | H221 | 57.4° | 57.0° |
| C21 | C20 | C22 | H223 | 62.6° | 176.9° |
| C21 | C20 | C22 | H222 | 177.5° | 63.0° |
| C21 | C20 | C19 | H192 | 53.2° | 65.0° |
| C21 | C20 | C19 | H191 | 65.3° | 55.0° |
| C22 | C20 | C21 | H211 | 53.7° | 60.0° |
| C22 | C20 | C21 | H213 | 173.7° | 60.0° |
| C22 | C20 | C21 | H212 | 66.3° | 180.0° |
| C20 | C22 | H221 | H223 | 120.0° | 120.0° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C20 | C22 | H223 | H222 | 120.0° | 120.1° |
| C22 | C20 | C19 | H192 | 177.7° | 55.0° |
| C22 | C20 | C19 | H191 | 59.2° | 175.0° |
| C14 | C13 | N12 | C11 | 174.3° | 175.2° |
| C14 | C13 | N12 | H121 | 5.7° | 4.8° |
| C13 | C14 | C19 | H192 | 67.6° | 174.7° |
| C13 | C14 | C19 | H191 | 173.8° | 54.7° |
| O23 | C13 | N12 | C11 | 4.9° | 4.7° |
| O23 | C13 | N12 | H121 | 175.1° | 175.2° |
| O23 | C13 | C14 | H141 | 157.4° | 150.0° |
| N12 | C11 | C24 | C25 | 178.6° | 180.0° |
| N12 | C11 | C10 | H101 | 1.0° | 0.3° |
| N12 | C11 | C24 | H241 | 1.3° | 0.0° |
| C11 | C24 | C25 | H241 | 180.0° | 180.0° |
| C11 | C24 | C25 | C08 | 0.9° | 0.2° |
| C24 | C11 | C10 | H101 | 174.5° | 179.7° |
| C24 | C11 | N12 | H121 | 148.4° | 33.7° |
| C11 | C24 | C25 | H251 | 179.1° | 179.7° |
| C24 | C25 | C08 | H251 | 180.0° | 180.0° |
| C04 | C07 | C08 | C25 | 35.2° | 180.0° |
| C07 | C04 | C03 | H031 | 178.5° | 180.0° |
| C04 | C07 | C06 | H061 | 178.3° | 179.7° |
| C08 | C25 | C24 | H241 | 179.1° | 179.7° |
| C25 | C08 | C09 | H091 | 177.7° | 179.5° |
| H101 | C10 | C09 | H091 | 4.9° | 0.2° |
| H201 | C20 | C21 | H211 | 64.1° | 180.0° |
| H201 | C20 | C21 | H213 | 55.9° | 60.0° |
| H201 | C20 | C21 | H212 | 175.9° | 60.0° |
| H201 | C20 | C22 | H221 | 60.3° | 176.9° |
| H201 | C20 | C22 | H223 | 179.7° | 63.2° |
| H201 | C20 | C22 | H222 | 59.7° | 56.9° |
| H201 | C20 | C19 | H192 | 62.6° | 175.0° |
| H201 | C20 | C19 | H191 | 178.9° | 64.9° |
| H211 | C21 | H213 | H212 | 120.0° | 120.0° |
| H221 | C22 | H223 | H222 | 120.0° | 120.0° |
| H241 | C24 | C25 | H251 | 0.9° | 0.3° |
| H031 | C03 | C04 | H041 | 1.5° | 0.0° |
| H051 | C05 | C06 | H061 | 1.2° | 0.1° |
| H141 | C14 | C19 | H192 | 178.4° | 65.3° |
| H141 | C14 | C19 | H191 | 59.8° | 174.7° |
