A1I9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N11 | doub | 1.31Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.51Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| N11 | C12 | sing | 1.34Å | 1.36Å | Aromatic |
| C05 | N06 | sing | 1.47Å | 1.36Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| N09 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| N06 | C01 | sing | 1.47Å | 1.39Å | |
| N06 | C07 | sing | 1.47Å | 1.32Å | |
| C12 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | N18 | sing | 1.35Å | 1.48Å | |
| C13 | C14 | sing | 1.40Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| N18 | C17 | doub | 1.31Å | 1.45Å | |
| C14 | O15 | doub | 1.22Å | 1.18Å | |
| C14 | N16 | sing | 1.35Å | 1.42Å | |
| C04 | O03 | sing | 1.43Å | 1.41Å | |
| O03 | C02 | sing | 1.43Å | 1.37Å | |
| C17 | N16 | sing | 1.36Å | 1.44Å | |
| C17 | N19 | sing | 1.37Å | 1.44Å | |
| C20 | N19 | sing | 1.46Å | 1.50Å | |
| C20 | C21 | sing | 1.51Å | 1.59Å | |
| C21 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | CL28 | sing | 1.74Å | 1.76Å | |
| C24 | CL27 | sing | 1.74Å | 1.75Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | N09 | 107.7° | 110.0° |
| C10 | N11 | C12 | 107.8° | 109.8° |
| N11 | C10 | H101 | 126.1° | 125.0° |
| C10 | N09 | C08 | 124.8° | 126.4° |
| C10 | N09 | C13 | 109.2° | 107.1° |
| N09 | C10 | H101 | 126.2° | 125.0° |
| N09 | C08 | C07 | 113.4° | 109.4° |
| C08 | N09 | C13 | 126.0° | 126.4° |
| N09 | C08 | H082 | 108.5° | 109.5° |
| N09 | C08 | H081 | 108.5° | 109.5° |
| C08 | C07 | N06 | 105.7° | 109.5° |
| C08 | C07 | H071 | 110.4° | 109.5° |
| C08 | C07 | H072 | 110.4° | 109.5° |
| C07 | C08 | H082 | 108.5° | 109.5° |
| C07 | C08 | H081 | 108.5° | 109.5° |
| N11 | C12 | C13 | 108.2° | 106.9° |
| N11 | C12 | N18 | 131.6° | 133.8° |
| N06 | C05 | C04 | 111.3° | 109.3° |
| C05 | N06 | C01 | 112.8° | 110.7° |
| C05 | N06 | C07 | 114.4° | 111.0° |
| N06 | C05 | H051 | 109.0° | 109.5° |
| N06 | C05 | H052 | 109.0° | 109.5° |
| C05 | C04 | O03 | 106.8° | 109.3° |
| C05 | C04 | H041 | 110.1° | 109.5° |
| C05 | C04 | H042 | 110.1° | 109.5° |
| C04 | C05 | H051 | 109.0° | 109.5° |
| C04 | C05 | H052 | 109.0° | 109.5° |
| N09 | C13 | C12 | 107.1° | 106.2° |
| N09 | C13 | C14 | 132.8° | 134.8° |
| C01 | N06 | C07 | 112.1° | 111.0° |
| N06 | C01 | C02 | 113.4° | 109.2° |
| N06 | C01 | H011 | 108.5° | 109.5° |
| N06 | C01 | H012 | 108.5° | 109.6° |
| N06 | C07 | H071 | 110.4° | 109.5° |
| N06 | C07 | H072 | 110.4° | 109.4° |
| C13 | C12 | N18 | 120.2° | 119.3° |
| C12 | C13 | C14 | 120.0° | 119.0° |
| C12 | N18 | C17 | 120.0° | 121.0° |
| C13 | C14 | O15 | 120.5° | 120.8° |
| C13 | C14 | N16 | 119.8° | 118.5° |
| C01 | C02 | O03 | 111.8° | 109.3° |
| C02 | C01 | H011 | 108.5° | 109.5° |
| C02 | C01 | H012 | 108.5° | 109.5° |
| C01 | C02 | H021 | 108.9° | 109.5° |
| C01 | C02 | H022 | 108.9° | 109.5° |
| N18 | C17 | N16 | 120.0° | 122.0° |
| N18 | C17 | N19 | 120.6° | 119.0° |
| O15 | C14 | N16 | 119.8° | 120.7° |
| C14 | N16 | C17 | 120.0° | 120.3° |
| C14 | N16 | H161 | 120.0° | 119.9° |
| C04 | O03 | C02 | 105.9° | 113.7° |
| O03 | C04 | H041 | 110.1° | 109.5° |
| O03 | C04 | H042 | 110.1° | 109.5° |
| O03 | C02 | H021 | 108.9° | 109.5° |
| O03 | C02 | H022 | 108.9° | 109.5° |
| N16 | C17 | N19 | 119.4° | 119.0° |
| C17 | N16 | H161 | 120.0° | 119.8° |
| C17 | N19 | C20 | 119.9° | 120.0° |
| C17 | N19 | H191 | 120.1° | 120.0° |
| N19 | C20 | C21 | 115.6° | 109.5° |
| C20 | N19 | H191 | 120.0° | 120.0° |
| N19 | C20 | H201 | 107.9° | 109.5° |
| N19 | C20 | H202 | 107.9° | 109.5° |
| C20 | C21 | C26 | 116.2° | 120.0° |
| C20 | C21 | C22 | 123.1° | 120.0° |
| C21 | C20 | H201 | 107.9° | 109.5° |
| C21 | C20 | H202 | 107.9° | 109.5° |
| C26 | C21 | C22 | 120.7° | 120.1° |
| C21 | C26 | C25 | 120.2° | 120.0° |
| C21 | C26 | H261 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.0° |
| C21 | C22 | H221 | 120.5° | 120.0° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C26 | C25 | H251 | 120.1° | 120.0° |
| C25 | C26 | H261 | 119.9° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | CL28 | 121.6° | 120.0° |
| C23 | C22 | H221 | 120.5° | 120.0° |
| C25 | C24 | C23 | 120.7° | 120.0° |
| C25 | C24 | CL27 | 118.6° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| C24 | C23 | CL28 | 118.7° | 120.0° |
| C23 | C24 | CL27 | 120.7° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | N09 | H101 | 180.0° | 180.0° |
| N11 | C10 | N09 | C08 | 178.9° | 180.0° |
| N11 | C10 | N09 | C13 | 0.5° | 0.2° |
| C10 | N11 | C12 | C13 | 0.0° | 0.2° |
| C10 | N11 | C12 | N18 | 179.9° | 180.0° |
| C10 | N09 | C08 | C13 | 178.1° | 179.7° |
| C10 | N09 | C08 | C07 | 72.2° | 94.7° |
| N09 | C10 | N11 | C12 | 0.3° | 0.0° |
| C10 | N09 | C13 | C12 | 0.5° | 0.4° |
| C10 | N09 | C13 | C14 | 179.9° | 179.8° |
| C10 | N09 | C08 | H082 | 167.2° | 145.3° |
| C10 | N09 | C08 | H081 | 48.4° | 25.3° |
| N09 | C08 | C07 | H082 | 120.6° | 120.0° |
| N09 | C08 | C07 | H081 | 120.6° | 120.0° |
| N09 | C08 | C07 | N06 | 153.4° | 180.0° |
| C08 | N09 | C13 | C12 | 178.9° | 179.9° |
| C08 | N09 | C13 | C14 | 1.5° | 0.1° |
| N09 | C08 | C07 | H071 | 34.1° | 60.0° |
| N09 | C08 | C07 | H072 | 87.1° | 60.0° |
| N09 | C08 | H082 | H081 | 118.2° | 120.0° |
| C08 | N09 | C10 | H101 | 1.1° | 0.1° |
| C08 | C07 | N06 | C05 | 129.5° | 170.0° |
| C07 | C08 | N09 | C13 | 109.7° | 85.0° |
| C08 | C07 | N06 | C01 | 100.4° | 66.4° |
| C08 | C07 | N06 | H071 | 119.4° | 120.0° |
| C08 | C07 | N06 | H072 | 119.4° | 120.0° |
| C08 | C07 | H071 | H072 | 121.7° | 120.0° |
| C07 | C08 | H082 | H081 | 118.2° | 120.0° |
| N11 | C12 | C13 | N09 | 0.3° | 0.3° |
| N11 | C12 | C13 | N18 | 179.9° | 179.8° |
| N11 | C12 | C13 | C14 | 180.0° | 179.8° |
| N11 | C12 | N18 | C17 | 179.9° | 179.3° |
| C12 | N11 | C10 | H101 | 179.7° | 180.0° |
| N06 | C05 | C04 | H051 | 120.3° | 120.0° |
| N06 | C05 | C04 | H052 | 120.3° | 120.0° |
| C05 | N06 | C01 | C07 | 130.9° | 123.8° |
| C05 | N06 | C01 | C02 | 44.1° | 58.6° |
| N06 | C05 | C04 | O03 | 64.0° | 56.9° |
| C05 | N06 | C01 | H011 | 164.7° | 178.5° |
| C05 | N06 | C01 | H012 | 76.5° | 61.3° |
| N06 | C05 | C04 | H041 | 176.4° | 176.8° |
| N06 | C05 | C04 | H042 | 55.6° | 63.1° |
| N06 | C05 | H051 | H052 | 119.1° | 120.1° |
| C05 | N06 | C07 | H071 | 10.1° | 70.0° |
| C05 | N06 | C07 | H072 | 111.1° | 50.0° |
| C04 | C05 | N06 | C01 | 51.4° | 58.6° |
| C04 | C05 | N06 | C07 | 78.3° | 177.6° |
| C05 | C04 | O03 | H041 | 119.6° | 119.9° |
| C05 | C04 | O03 | H042 | 119.6° | 119.9° |
| C05 | C04 | O03 | C02 | 67.6° | 58.7° |
| C05 | C04 | H041 | H042 | 121.2° | 120.1° |
| C04 | C05 | H051 | H052 | 119.2° | 120.1° |
| N09 | C13 | C12 | C14 | 179.7° | 179.9° |
| N09 | C13 | C12 | N18 | 179.6° | 179.8° |
| N09 | C13 | C14 | O15 | 0.5° | 0.1° |
| N09 | C13 | C14 | N16 | 179.6° | 180.0° |
| C13 | N09 | C08 | H082 | 10.9° | 35.0° |
| C13 | N09 | C08 | H081 | 129.7° | 155.0° |
| C13 | N09 | C10 | H101 | 179.5° | 179.8° |
| N06 | C01 | C02 | H011 | 120.6° | 119.9° |
| N06 | C01 | C02 | H012 | 120.6° | 120.0° |
| N06 | C01 | C02 | O03 | 50.3° | 56.9° |
| N06 | C01 | H011 | H012 | 118.2° | 120.1° |
| N06 | C01 | C02 | H021 | 70.1° | 176.8° |
| N06 | C01 | C02 | H022 | 170.6° | 63.1° |
| C01 | N06 | C05 | H051 | 68.9° | 61.3° |
| C01 | N06 | C05 | H052 | 171.7° | 178.6° |
| C01 | N06 | C07 | H071 | 140.2° | 53.6° |
| C01 | N06 | C07 | H072 | 19.0° | 173.6° |
| C07 | N06 | C01 | C02 | 86.8° | 177.6° |
| C07 | N06 | C01 | H011 | 33.8° | 57.7° |
| C07 | N06 | C01 | H012 | 152.6° | 62.4° |
| C07 | N06 | C05 | H051 | 161.4° | 62.5° |
| C07 | N06 | C05 | H052 | 42.0° | 57.7° |
| N06 | C07 | H071 | H072 | 121.7° | 119.9° |
| N06 | C07 | C08 | H082 | 86.0° | 60.0° |
| N06 | C07 | C08 | H081 | 32.9° | 60.0° |
| C13 | C12 | N18 | C17 | 0.2° | 0.5° |
| C12 | C13 | C14 | O15 | 180.0° | 179.9° |
| C12 | C13 | C14 | N16 | 0.0° | 0.2° |
| N18 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | N18 | C17 | N16 | 0.2° | 0.7° |
| C12 | N18 | C17 | N19 | 179.5° | 179.7° |
| C13 | C14 | O15 | N16 | 180.0° | 180.0° |
| C13 | C14 | N16 | C17 | 0.0° | 0.0° |
| C13 | C14 | N16 | H161 | 180.0° | 180.0° |
| C01 | C02 | O03 | C04 | 61.9° | 58.7° |
| C01 | C02 | O03 | H021 | 120.4° | 120.0° |
| C01 | C02 | O03 | H022 | 120.3° | 120.0° |
| C02 | C01 | H011 | H012 | 118.2° | 120.1° |
| C01 | C02 | H021 | H022 | 118.9° | 120.1° |
| N18 | C17 | N16 | C14 | 0.1° | 0.4° |
| N18 | C17 | N16 | N19 | 179.4° | 179.6° |
| N18 | C17 | N19 | C20 | 1.6° | 0.4° |
| N18 | C17 | N16 | H161 | 179.9° | 179.6° |
| N18 | C17 | N19 | H191 | 178.4° | 179.6° |
| O15 | C14 | N16 | C17 | 180.0° | 180.0° |
| O15 | C14 | N16 | H161 | 0.0° | 0.0° |
| C14 | N16 | C17 | H161 | 180.0° | 180.0° |
| C14 | N16 | C17 | N19 | 179.4° | 180.0° |
| C04 | O03 | C02 | H021 | 58.5° | 178.7° |
| C04 | O03 | C02 | H022 | 177.8° | 61.3° |
| O03 | C04 | H041 | H042 | 121.2° | 120.1° |
| O03 | C04 | C05 | H051 | 56.3° | 63.1° |
| O03 | C04 | C05 | H052 | 175.7° | 176.8° |
| O03 | C02 | C01 | H011 | 170.9° | 176.7° |
| O03 | C02 | C01 | H012 | 70.3° | 63.1° |
| O03 | C02 | H021 | H022 | 118.9° | 120.1° |
| C02 | O03 | C04 | H041 | 172.8° | 178.6° |
| C02 | O03 | C04 | H042 | 52.0° | 61.3° |
| N16 | C17 | N19 | C20 | 179.1° | 180.0° |
| N16 | C17 | N19 | H191 | 0.9° | 0.0° |
| C17 | N19 | C20 | H191 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 103.9° | 180.0° |
| N19 | C17 | N16 | H161 | 0.6° | 0.0° |
| C17 | N19 | C20 | H201 | 17.0° | 60.0° |
| C17 | N19 | C20 | H202 | 135.3° | 60.0° |
| N19 | C20 | C21 | H201 | 120.9° | 120.0° |
| N19 | C20 | C21 | H202 | 120.9° | 120.0° |
| N19 | C20 | C21 | C26 | 140.4° | 90.0° |
| N19 | C20 | C21 | C22 | 41.0° | 89.7° |
| N19 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C21 | C26 | C22 | 178.6° | 179.7° |
| C20 | C21 | C26 | C25 | 179.4° | 179.8° |
| C20 | C21 | C22 | C23 | 179.3° | 180.0° |
| C21 | C20 | N19 | H191 | 76.1° | 0.0° |
| C21 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C21 | C22 | H221 | 0.7° | 0.1° |
| C20 | C21 | C26 | H261 | 0.6° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 179.8° |
| C26 | C21 | C22 | C23 | 0.8° | 0.3° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C26 | C21 | C20 | H201 | 98.7° | 30.0° |
| C26 | C21 | C20 | H202 | 19.6° | 150.0° |
| C26 | C21 | C22 | H221 | 179.2° | 179.8° |
| C21 | C26 | C25 | H251 | 179.7° | 179.7° |
| C22 | C21 | C26 | C25 | 0.7° | 0.5° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C21 | C22 | C23 | CL28 | 179.5° | 180.0° |
| C22 | C21 | C20 | H201 | 80.0° | 150.3° |
| C22 | C21 | C20 | H202 | 161.8° | 30.3° |
| C22 | C21 | C26 | H261 | 179.2° | 179.7° |
| C26 | C25 | C24 | H251 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 0.2° | 0.3° |
| C26 | C25 | C24 | CL27 | 180.0° | 179.8° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | CL28 | 179.8° | 179.9° |
| C22 | C23 | C24 | CL27 | 179.9° | 180.0° |
| C25 | C24 | C23 | CL27 | 179.8° | 179.9° |
| C25 | C24 | C23 | CL28 | 180.0° | 180.0° |
| C24 | C25 | C26 | H261 | 179.7° | 179.7° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| C23 | C24 | C25 | H251 | 179.9° | 179.9° |
| CL28 | C23 | C24 | CL27 | 0.2° | 0.1° |
| CL28 | C23 | C22 | H221 | 0.5° | 0.1° |
| CL27 | C24 | C25 | H251 | 0.1° | 0.1° |
| H011 | C01 | C02 | H021 | 50.5° | 63.3° |
| H011 | C01 | C02 | H022 | 68.8° | 56.7° |
| H012 | C01 | C02 | H021 | 169.3° | 56.8° |
| H012 | C01 | C02 | H022 | 50.0° | 176.9° |
| H041 | C04 | C05 | H051 | 63.3° | 56.8° |
| H041 | C04 | C05 | H052 | 56.1° | 63.2° |
| H042 | C04 | C05 | H051 | 175.9° | 176.9° |
| H042 | C04 | C05 | H052 | 64.7° | 56.9° |
| H071 | C07 | C08 | H082 | 154.6° | 180.0° |
| H071 | C07 | C08 | H081 | 86.5° | 60.0° |
| H072 | C07 | C08 | H082 | 33.5° | 60.0° |
| H072 | C07 | C08 | H081 | 152.3° | 180.0° |
| H191 | N19 | C20 | H201 | 163.0° | 120.0° |
| H191 | N19 | C20 | H202 | 44.7° | 120.0° |
| H251 | C25 | C26 | H261 | 0.3° | 0.1° |
