A1IEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| O07 | C06 | doub | 1.21Å | 1.20Å | |
| N08 | C06 | sing | 1.35Å | 1.44Å | |
| C09 | N08 | sing | 1.46Å | 1.43Å | |
| O11 | C10 | doub | 1.21Å | 1.18Å | |
| N12 | C10 | sing | 1.35Å | 1.44Å | |
| C13 | N12 | sing | 1.40Å | 1.44Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| CL17 | C16 | sing | 1.74Å | 1.78Å | |
| C18 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| CL19 | C18 | sing | 1.74Å | 1.78Å | |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.49Å | |
| C21 | C09 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| P24 | C05 | sing | 1.82Å | 1.83Å | |
| O25 | P24 | doub | 1.48Å | 1.51Å | |
| O26 | P24 | sing | 1.61Å | 1.49Å | |
| O27 | P24 | sing | 1.61Å | 1.50Å | |
| C13 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å | |
| O27 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.4° | 109.5° |
| C01 | C02 | C04 | 108.7° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.9° | 109.4° |
| C03 | C02 | C04 | 113.0° | 109.5° |
| C03 | C02 | H021 | 107.9° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C04 | C05 | 113.9° | 109.4° |
| C04 | C02 | H021 | 107.8° | 109.5° |
| C02 | C04 | H042 | 108.3° | 109.5° |
| C02 | C04 | H041 | 108.3° | 109.5° |
| C04 | C05 | C06 | 109.2° | 109.4° |
| C04 | C05 | P24 | 115.7° | 109.5° |
| C05 | C04 | H042 | 108.4° | 109.5° |
| C05 | C04 | H041 | 108.4° | 109.5° |
| C04 | C05 | H051 | 108.5° | 109.5° |
| O07 | C06 | N08 | 124.4° | 120.0° |
| O07 | C06 | C05 | 122.5° | 120.0° |
| C06 | N08 | C09 | 120.5° | 120.0° |
| N08 | C06 | C05 | 113.1° | 120.0° |
| C06 | N08 | H081 | 119.7° | 119.9° |
| N08 | C09 | C10 | 116.9° | 109.5° |
| N08 | C09 | C21 | 111.4° | 109.5° |
| N08 | C09 | H091 | 106.9° | 109.5° |
| C09 | N08 | H081 | 119.8° | 120.1° |
| O11 | C10 | N12 | 127.3° | 120.0° |
| O11 | C10 | C09 | 118.6° | 120.0° |
| C10 | N12 | C13 | 124.3° | 120.0° |
| N12 | C10 | C09 | 113.9° | 120.0° |
| C10 | N12 | H121 | 117.9° | 120.0° |
| N12 | C13 | C14 | 116.1° | 120.0° |
| N12 | C13 | C20 | 122.8° | 120.0° |
| C13 | N12 | H121 | 117.8° | 120.0° |
| C13 | C14 | C15 | 120.7° | 119.9° |
| C14 | C13 | C20 | 121.0° | 120.0° |
| C13 | C14 | H141 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.1° |
| C14 | C15 | H151 | 120.5° | 120.0° |
| C15 | C14 | H141 | 119.6° | 120.0° |
| C15 | C16 | CL17 | 115.4° | 119.9° |
| C15 | C16 | C18 | 120.7° | 120.1° |
| C16 | C15 | H151 | 120.4° | 120.0° |
| CL17 | C16 | C18 | 124.0° | 119.9° |
| C16 | C18 | CL19 | 121.2° | 120.0° |
| C16 | C18 | C20 | 120.2° | 120.0° |
| CL19 | C18 | C20 | 118.5° | 120.0° |
| C18 | C20 | C13 | 118.2° | 119.9° |
| C18 | C20 | H201 | 120.9° | 120.0° |
| C10 | C09 | C21 | 109.2° | 109.5° |
| C10 | C09 | H091 | 106.1° | 109.4° |
| C09 | C21 | C22 | 116.8° | 109.5° |
| C09 | C21 | C23 | 114.5° | 109.5° |
| C09 | C21 | H211 | 104.9° | 109.5° |
| C21 | C09 | H091 | 105.6° | 109.5° |
| C22 | C21 | C23 | 109.5° | 109.5° |
| C22 | C21 | H211 | 105.0° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C23 | C21 | H211 | 105.0° | 109.5° |
| C21 | C23 | H232 | 109.5° | 109.4° |
| C21 | C23 | H233 | 109.5° | 109.5° |
| C21 | C23 | H231 | 109.5° | 109.5° |
| C06 | C05 | P24 | 109.1° | 109.5° |
| C06 | C05 | H051 | 108.6° | 109.4° |
| C05 | P24 | O25 | 106.7° | 109.5° |
| C05 | P24 | O26 | 107.8° | 109.5° |
| C05 | P24 | O27 | 109.0° | 109.5° |
| P24 | C05 | H051 | 105.4° | 109.5° |
| O25 | P24 | O26 | 105.2° | 109.4° |
| O25 | P24 | O27 | 112.5° | 109.5° |
| O26 | P24 | O27 | 115.1° | 109.5° |
| P24 | O26 | H1 | 109.5° | 114.1° |
| P24 | O27 | H2 | 109.5° | 114.0° |
| C13 | C20 | H201 | 120.9° | 120.1° |
| H223 | C22 | H221 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 122.7° | 120.0° |
| C01 | C02 | C03 | H021 | 118.3° | 120.0° |
| C01 | C02 | C04 | H021 | 116.7° | 119.9° |
| C01 | C02 | C04 | C05 | 174.4° | 174.2° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 174.3° |
| C01 | C02 | C03 | H032 | 60.0° | 54.3° |
| C01 | C02 | C03 | H031 | 60.0° | 65.7° |
| C01 | C02 | C04 | H042 | 64.9° | 65.9° |
| C01 | C02 | C04 | H041 | 53.7° | 54.1° |
| C03 | C02 | C04 | H021 | 119.1° | 120.1° |
| C03 | C02 | C04 | C05 | 61.4° | 65.8° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H042 | 59.2° | 54.1° |
| C03 | C02 | C04 | H041 | 177.9° | 174.1° |
| C02 | C04 | C05 | H042 | 120.7° | 120.0° |
| C02 | C04 | C05 | H041 | 120.7° | 120.0° |
| C02 | C04 | C05 | C06 | 59.6° | 65.9° |
| C02 | C04 | C05 | P24 | 176.8° | 174.1° |
| C04 | C02 | C01 | H013 | 54.8° | 180.0° |
| C04 | C02 | C01 | H011 | 65.1° | 60.0° |
| C04 | C02 | C01 | H012 | 174.9° | 60.1° |
| C04 | C02 | C03 | H033 | 57.3° | 65.7° |
| C04 | C02 | C03 | H032 | 177.3° | 174.3° |
| C04 | C02 | C03 | H031 | 62.7° | 54.3° |
| C02 | C04 | H042 | H041 | 117.9° | 120.0° |
| C02 | C04 | C05 | H051 | 58.7° | 54.1° |
| C04 | C05 | C06 | O07 | 36.6° | 90.0° |
| C04 | C05 | C06 | N08 | 143.7° | 90.0° |
| C04 | C05 | C06 | P24 | 127.4° | 120.0° |
| C04 | C05 | C06 | H051 | 118.2° | 120.0° |
| C04 | C05 | P24 | H051 | 119.9° | 120.0° |
| C04 | C05 | P24 | O25 | 178.3° | 62.8° |
| C04 | C05 | P24 | O26 | 69.1° | 177.2° |
| C04 | C05 | P24 | O27 | 56.5° | 57.2° |
| C05 | C04 | C02 | H021 | 57.7° | 54.3° |
| C05 | C04 | H042 | H041 | 118.0° | 120.0° |
| O07 | C06 | N08 | C05 | 179.7° | 180.0° |
| O07 | C06 | N08 | C09 | 4.7° | 0.0° |
| O07 | C06 | C05 | P24 | 90.8° | 30.0° |
| O07 | C06 | C05 | H051 | 154.8° | 150.0° |
| O07 | C06 | N08 | H081 | 175.3° | 180.0° |
| C06 | N08 | C09 | H081 | 180.0° | 180.0° |
| C06 | N08 | C09 | C10 | 109.2° | 155.0° |
| C06 | N08 | C09 | C21 | 124.3° | 85.0° |
| N08 | C06 | C05 | P24 | 88.9° | 150.0° |
| N08 | C06 | C05 | H051 | 25.5° | 30.0° |
| C06 | N08 | C09 | H091 | 9.5° | 35.0° |
| N08 | C09 | C10 | O11 | 53.6° | 30.7° |
| N08 | C09 | C10 | N12 | 129.9° | 149.1° |
| N08 | C09 | C10 | C21 | 127.6° | 120.0° |
| N08 | C09 | C10 | H091 | 119.0° | 120.0° |
| N08 | C09 | C21 | H091 | 115.6° | 120.0° |
| N08 | C09 | C21 | C22 | 53.8° | 65.2° |
| N08 | C09 | C21 | C23 | 176.4° | 174.7° |
| C09 | N08 | C06 | C05 | 175.6° | 180.0° |
| N08 | C09 | C21 | H211 | 61.9° | 54.7° |
| O11 | C10 | N12 | C09 | 176.0° | 179.8° |
| O11 | C10 | N12 | C13 | 2.1° | 4.9° |
| O11 | C10 | C09 | C21 | 74.0° | 89.4° |
| O11 | C10 | N12 | H121 | 177.9° | 175.1° |
| O11 | C10 | C09 | H091 | 172.7° | 150.6° |
| C10 | N12 | C13 | H121 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 180.0° | 33.9° |
| N12 | C10 | C09 | C21 | 102.4° | 90.9° |
| C10 | N12 | C13 | C20 | 2.3° | 145.8° |
| N12 | C10 | C09 | H091 | 10.9° | 29.1° |
| N12 | C13 | C14 | C20 | 177.7° | 179.7° |
| N12 | C13 | C14 | C15 | 179.2° | 180.0° |
| N12 | C13 | C20 | C18 | 179.4° | 180.0° |
| C13 | N12 | C10 | C09 | 178.1° | 174.9° |
| N12 | C13 | C20 | H201 | 0.6° | 0.1° |
| N12 | C13 | C14 | H141 | 0.8° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C20 | C18 | 1.8° | 0.3° |
| C14 | C13 | N12 | H121 | 0.1° | 146.1° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C14 | C13 | C20 | H201 | 178.2° | 179.8° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | CL17 | 179.9° | 179.9° |
| C14 | C15 | C16 | C18 | 0.5° | 0.3° |
| C15 | C14 | C13 | C20 | 1.5° | 0.3° |
| C15 | C16 | CL17 | C18 | 179.6° | 179.8° |
| C15 | C16 | C18 | CL19 | 180.0° | 179.8° |
| C15 | C16 | C18 | C20 | 0.1° | 0.3° |
| C16 | C15 | C14 | H141 | 179.7° | 179.9° |
| CL17 | C16 | C18 | CL19 | 0.4° | 0.0° |
| CL17 | C16 | C18 | C20 | 179.7° | 179.9° |
| CL17 | C16 | C15 | H151 | 0.1° | 0.1° |
| C16 | C18 | CL19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C20 | C13 | 1.0° | 0.0° |
| C18 | C16 | C15 | H151 | 179.5° | 179.7° |
| C16 | C18 | C20 | H201 | 179.0° | 180.0° |
| CL19 | C18 | C20 | C13 | 178.9° | 179.9° |
| CL19 | C18 | C20 | H201 | 1.1° | 0.0° |
| C18 | C20 | C13 | H201 | 180.0° | 179.9° |
| C10 | C09 | C21 | H091 | 113.7° | 119.9° |
| C10 | C09 | C21 | C22 | 175.5° | 174.7° |
| C10 | C09 | C21 | C23 | 45.7° | 54.7° |
| C09 | C10 | N12 | H121 | 1.9° | 5.1° |
| C10 | C09 | C21 | H211 | 68.8° | 65.3° |
| C10 | C09 | N08 | H081 | 70.8° | 25.0° |
| C09 | C21 | C22 | C23 | 132.1° | 120.0° |
| C09 | C21 | C22 | H211 | 115.6° | 120.0° |
| C09 | C21 | C23 | H211 | 114.5° | 120.0° |
| C09 | C21 | C22 | H223 | 180.0° | 60.0° |
| C09 | C21 | C22 | H221 | 60.0° | 180.0° |
| C09 | C21 | C22 | H222 | 60.0° | 60.0° |
| C09 | C21 | C23 | H232 | 180.0° | 53.4° |
| C09 | C21 | C23 | H233 | 60.0° | 173.4° |
| C09 | C21 | C23 | H231 | 60.0° | 66.6° |
| C21 | C09 | N08 | H081 | 55.7° | 95.0° |
| C22 | C21 | C23 | H211 | 112.2° | 120.0° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C21 | C09 | H091 | 61.8° | 54.8° |
| C22 | C21 | C23 | H232 | 46.7° | 66.6° |
| C22 | C21 | C23 | H233 | 166.7° | 53.4° |
| C22 | C21 | C23 | H231 | 73.3° | 173.4° |
| C23 | C21 | C22 | H223 | 47.9° | 180.0° |
| C23 | C21 | C22 | H221 | 72.1° | 60.0° |
| C23 | C21 | C22 | H222 | 167.9° | 60.0° |
| C23 | C21 | C09 | H091 | 68.0° | 65.2° |
| C21 | C23 | H232 | H233 | 120.0° | 120.0° |
| C21 | C23 | H232 | H231 | 120.0° | 120.0° |
| C21 | C23 | H233 | H231 | 120.0° | 120.0° |
| C06 | C05 | P24 | H051 | 116.5° | 120.0° |
| C06 | C05 | P24 | O25 | 58.1° | 57.1° |
| C06 | C05 | P24 | O26 | 54.5° | 62.8° |
| C06 | C05 | P24 | O27 | 179.9° | 177.1° |
| C06 | C05 | C04 | H042 | 179.7° | 174.2° |
| C06 | C05 | C04 | H041 | 61.1° | 54.2° |
| C05 | C06 | N08 | H081 | 4.4° | 0.0° |
| C05 | P24 | O25 | O26 | 114.4° | 120.0° |
| C05 | P24 | O25 | O27 | 119.5° | 120.0° |
| C05 | P24 | O26 | O27 | 121.9° | 120.0° |
| P24 | C05 | C04 | H042 | 56.2° | 54.2° |
| P24 | C05 | C04 | H041 | 62.5° | 65.8° |
| C05 | P24 | O26 | H1 | 113.7° | 60.0° |
| C05 | P24 | O27 | H2 | 118.2° | 65.2° |
| O25 | P24 | O26 | O27 | 124.5° | 120.0° |
| O25 | P24 | C05 | H051 | 58.4° | 177.1° |
| O25 | P24 | O26 | H1 | 0.0° | 60.0° |
| O25 | P24 | O27 | H2 | 0.0° | 54.8° |
| O26 | P24 | C05 | H051 | 171.0° | 57.2° |
| O26 | P24 | O27 | H2 | 120.6° | 174.8° |
| O27 | P24 | C05 | H051 | 63.4° | 62.9° |
| O27 | P24 | O26 | H1 | 124.5° | 180.0° |
| C20 | C13 | N12 | H121 | 177.7° | 34.2° |
| C20 | C13 | C14 | H141 | 178.5° | 179.7° |
| H151 | C15 | C14 | H141 | 0.3° | 0.0° |
| H211 | C21 | C22 | H223 | 64.4° | 60.0° |
| H211 | C21 | C22 | H221 | 175.7° | 60.0° |
| H211 | C21 | C22 | H222 | 55.6° | 180.0° |
| H211 | C21 | C09 | H091 | 177.5° | 174.8° |
| H211 | C21 | C23 | H232 | 65.5° | 173.4° |
| H211 | C21 | C23 | H233 | 54.5° | 66.6° |
| H211 | C21 | C23 | H231 | 174.5° | 53.4° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H013 | C01 | C02 | H021 | 61.8° | 60.0° |
| H011 | C01 | C02 | H021 | 178.3° | 60.0° |
| H012 | C01 | C02 | H021 | 58.3° | 180.0° |
| H021 | C02 | C03 | H033 | 61.8° | 54.4° |
| H021 | C02 | C03 | H032 | 58.3° | 65.6° |
| H021 | C02 | C03 | H031 | 178.3° | 174.3° |
| H021 | C02 | C04 | H042 | 178.4° | 174.2° |
| H021 | C02 | C04 | H041 | 63.0° | 65.8° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H042 | C04 | C05 | H051 | 62.0° | 65.9° |
| H041 | C04 | C05 | H051 | 179.3° | 174.1° |
| H091 | C09 | N08 | H081 | 170.5° | 145.0° |
| H232 | C23 | H233 | H231 | 120.0° | 120.0° |
