A1ITG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | BR01 | sing | 1.89Å | 1.96Å | |
| C03 | C02 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.46Å | |
| C05 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| O07 | C06 | doub | 1.21Å | 1.15Å | |
| C08 | C06 | sing | 1.49Å | 1.49Å | |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| BR10 | C09 | sing | 1.89Å | 1.92Å | |
| C11 | C09 | sing | 1.39Å | 1.34Å | Aromatic |
| BR12 | C11 | sing | 1.89Å | 1.87Å | |
| C13 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| BR14 | C13 | sing | 1.89Å | 1.84Å | |
| C06 | C05 | sing | 1.48Å | 1.46Å | |
| C15 | C05 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.49Å | |
| O17 | C16 | doub | 1.21Å | 1.20Å | |
| C18 | C16 | sing | 1.52Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C21 | C20 | sing | 1.51Å | 1.60Å | |
| N22 | C21 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | N22 | sing | 1.46Å | 1.45Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C02 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | N22 | sing | 1.37Å | 1.42Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR01 | C02 | C03 | 120.0° | 120.0° |
| BR01 | C02 | C13 | 119.7° | 120.1° |
| C02 | C03 | C04 | 131.4° | 131.9° |
| C03 | C02 | C13 | 120.2° | 119.9° |
| C02 | C03 | C08 | 120.4° | 119.5° |
| C03 | C04 | C05 | 107.7° | 108.8° |
| C04 | C03 | C08 | 108.1° | 108.6° |
| C03 | C04 | N22 | 145.2° | 142.9° |
| C04 | C05 | C06 | 111.6° | 108.4° |
| C04 | C05 | C15 | 107.7° | 105.6° |
| C05 | C04 | N22 | 106.9° | 108.3° |
| O07 | C06 | C08 | 122.1° | 126.5° |
| O07 | C06 | C05 | 134.1° | 126.6° |
| C06 | C08 | C09 | 132.6° | 132.7° |
| C08 | C06 | C05 | 103.8° | 107.0° |
| C06 | C08 | C03 | 108.8° | 107.3° |
| C08 | C09 | BR10 | 120.1° | 120.0° |
| C08 | C09 | C11 | 120.1° | 119.9° |
| C09 | C08 | C03 | 118.6° | 120.0° |
| BR10 | C09 | C11 | 119.9° | 120.1° |
| C09 | C11 | BR12 | 119.9° | 119.9° |
| C09 | C11 | C13 | 120.1° | 120.2° |
| BR12 | C11 | C13 | 120.0° | 119.9° |
| C11 | C13 | BR14 | 119.6° | 119.8° |
| C11 | C13 | C02 | 120.5° | 120.4° |
| BR14 | C13 | C02 | 119.8° | 119.8° |
| C06 | C05 | C15 | 140.7° | 146.0° |
| C05 | C15 | C16 | 131.3° | 131.1° |
| C05 | C15 | C21 | 107.2° | 106.8° |
| C15 | C16 | O17 | 119.1° | 122.5° |
| C15 | C16 | C18 | 120.2° | 115.1° |
| C16 | C15 | C21 | 121.4° | 122.1° |
| O17 | C16 | C18 | 120.7° | 122.5° |
| C16 | C18 | C19 | 117.9° | 108.3° |
| C16 | C18 | H182 | 107.3° | 109.6° |
| C16 | C18 | H181 | 107.4° | 109.7° |
| C18 | C19 | C20 | 114.8° | 110.7° |
| C19 | C18 | H182 | 107.3° | 109.7° |
| C19 | C18 | H181 | 107.3° | 109.7° |
| C18 | C19 | H192 | 108.1° | 109.2° |
| C18 | C19 | H191 | 108.1° | 109.2° |
| C19 | C20 | C21 | 114.5° | 109.3° |
| C20 | C19 | H192 | 108.1° | 109.2° |
| C20 | C19 | H191 | 108.1° | 109.2° |
| C19 | C20 | H202 | 108.2° | 109.5° |
| C19 | C20 | H201 | 108.2° | 109.5° |
| C20 | C21 | N22 | 131.2° | 129.0° |
| C20 | C21 | C15 | 120.5° | 122.6° |
| C21 | C20 | H202 | 108.2° | 109.5° |
| C21 | C20 | H201 | 108.2° | 109.5° |
| C21 | N22 | C23 | 122.2° | 124.6° |
| C21 | N22 | C04 | 109.8° | 110.9° |
| N22 | C21 | C15 | 108.3° | 108.4° |
| N22 | C23 | C24 | 119.8° | 109.4° |
| N22 | C23 | C25 | 105.5° | 109.5° |
| C23 | N22 | C04 | 128.0° | 124.5° |
| N22 | C23 | H231 | 105.6° | 109.5° |
| C24 | C23 | C25 | 115.0° | 109.5° |
| C24 | C23 | H231 | 104.9° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.4° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C23 | C25 | H251 | 109.5° | 109.4° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| C23 | C25 | H252 | 109.4° | 109.5° |
| C25 | C23 | H231 | 104.7° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.7° |
| H192 | C19 | H191 | 109.4° | 109.2° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR01 | C02 | C03 | C13 | 175.9° | 180.0° |
| BR01 | C02 | C03 | C04 | 3.8° | 0.1° |
| BR01 | C02 | C13 | C11 | 176.4° | 180.0° |
| BR01 | C02 | C13 | BR14 | 1.5° | 0.2° |
| BR01 | C02 | C03 | C08 | 179.5° | 180.0° |
| C02 | C03 | C04 | C08 | 177.1° | 179.9° |
| C02 | C03 | C04 | C05 | 178.2° | 179.8° |
| C02 | C03 | C08 | C06 | 176.8° | 179.9° |
| C02 | C03 | C08 | C09 | 3.3° | 0.1° |
| C03 | C02 | C13 | C11 | 0.5° | 0.0° |
| C03 | C02 | C13 | BR14 | 177.4° | 179.7° |
| C02 | C03 | C04 | N22 | 7.3° | 0.2° |
| C03 | C04 | C05 | N22 | 176.8° | 180.0° |
| C04 | C03 | C08 | C06 | 0.7° | 0.1° |
| C04 | C03 | C08 | C09 | 179.3° | 179.9° |
| C03 | C04 | C05 | C06 | 2.5° | 0.2° |
| C03 | C04 | C05 | C15 | 179.1° | 179.8° |
| C03 | C04 | N22 | C21 | 177.3° | 179.8° |
| C03 | C04 | N22 | C23 | 5.0° | 0.1° |
| C04 | C03 | C02 | C13 | 179.7° | 179.9° |
| C04 | C05 | C06 | O07 | 175.5° | 179.8° |
| C04 | C05 | C06 | C08 | 2.8° | 0.2° |
| C04 | C05 | C06 | C15 | 177.5° | 179.8° |
| C04 | C05 | C15 | C16 | 176.5° | 179.6° |
| C05 | C04 | N22 | C21 | 2.7° | 0.2° |
| C05 | C04 | N22 | C23 | 179.6° | 179.8° |
| C05 | C04 | C03 | C08 | 1.1° | 0.1° |
| C04 | C05 | C15 | C21 | 1.3° | 0.2° |
| O07 | C06 | C08 | C05 | 178.6° | 179.9° |
| O07 | C06 | C08 | C09 | 3.5° | 0.2° |
| O07 | C06 | C05 | C15 | 2.0° | 0.4° |
| O07 | C06 | C08 | C03 | 176.6° | 179.8° |
| C06 | C08 | C09 | C03 | 180.0° | 180.0° |
| C06 | C08 | C09 | BR10 | 1.6° | 0.0° |
| C06 | C08 | C09 | C11 | 179.8° | 179.9° |
| C08 | C06 | C05 | C15 | 179.6° | 179.7° |
| C08 | C09 | BR10 | C11 | 178.6° | 180.0° |
| C08 | C09 | C11 | BR12 | 179.4° | 179.9° |
| C08 | C09 | C11 | C13 | 3.2° | 0.0° |
| C09 | C08 | C06 | C05 | 177.9° | 179.8° |
| BR10 | C09 | C11 | BR12 | 2.0° | 0.0° |
| BR10 | C09 | C11 | C13 | 175.4° | 180.0° |
| BR10 | C09 | C08 | C03 | 178.4° | 180.0° |
| C09 | C11 | BR12 | C13 | 177.4° | 180.0° |
| C09 | C11 | C13 | BR14 | 179.2° | 179.7° |
| C09 | C11 | C13 | C02 | 2.9° | 0.0° |
| C11 | C09 | C08 | C03 | 0.2° | 0.1° |
| BR12 | C11 | C13 | BR14 | 1.8° | 0.3° |
| BR12 | C11 | C13 | C02 | 179.7° | 179.9° |
| C11 | C13 | BR14 | C02 | 177.9° | 179.8° |
| C06 | C05 | C15 | C16 | 1.1° | 0.3° |
| C05 | C06 | C08 | C03 | 2.1° | 0.2° |
| C06 | C05 | C04 | N22 | 179.3° | 179.8° |
| C06 | C05 | C15 | C21 | 178.9° | 179.9° |
| C05 | C15 | C16 | C21 | 177.5° | 179.8° |
| C05 | C15 | C16 | O17 | 1.4° | 11.6° |
| C05 | C15 | C16 | C18 | 179.2° | 168.4° |
| C05 | C15 | C21 | C20 | 177.9° | 179.8° |
| C05 | C15 | C21 | N22 | 0.4° | 0.1° |
| C15 | C05 | C04 | N22 | 2.4° | 0.3° |
| C15 | C16 | O17 | C18 | 177.8° | 180.0° |
| C15 | C16 | C18 | C19 | 21.2° | 42.5° |
| C16 | C15 | C21 | C20 | 0.1° | 0.3° |
| C16 | C15 | C21 | N22 | 178.4° | 179.7° |
| C15 | C16 | C18 | H182 | 100.0° | 162.2° |
| C15 | C16 | C18 | H181 | 142.5° | 77.2° |
| O17 | C16 | C18 | C19 | 156.6° | 137.5° |
| O17 | C16 | C15 | C21 | 176.1° | 168.7° |
| O17 | C16 | C18 | H182 | 82.2° | 17.8° |
| O17 | C16 | C18 | H181 | 35.4° | 102.8° |
| C16 | C18 | C19 | H182 | 121.2° | 119.7° |
| C16 | C18 | C19 | H181 | 121.2° | 119.8° |
| C16 | C18 | C19 | C20 | 37.7° | 64.7° |
| C18 | C16 | C15 | C21 | 1.7° | 11.3° |
| C16 | C18 | H182 | H181 | 116.2° | 120.6° |
| C16 | C18 | C19 | H192 | 158.5° | 55.6° |
| C16 | C18 | C19 | H191 | 83.1° | 174.9° |
| C18 | C19 | C20 | H192 | 120.8° | 120.3° |
| C18 | C19 | C20 | H191 | 120.8° | 120.3° |
| C18 | C19 | C20 | C21 | 34.5° | 52.7° |
| C19 | C18 | H182 | H181 | 116.2° | 120.6° |
| C18 | C19 | H192 | H191 | 117.6° | 119.4° |
| C18 | C19 | C20 | H202 | 86.2° | 172.6° |
| C18 | C19 | C20 | H201 | 155.3° | 67.3° |
| C19 | C20 | C21 | H202 | 120.8° | 120.0° |
| C19 | C20 | C21 | H201 | 120.7° | 119.9° |
| C19 | C20 | C21 | N22 | 161.2° | 159.5° |
| C19 | C20 | C21 | C15 | 16.6° | 20.4° |
| C20 | C19 | C18 | H182 | 83.6° | 175.6° |
| C20 | C19 | C18 | H181 | 158.9° | 55.1° |
| C20 | C19 | H192 | H191 | 117.6° | 119.4° |
| C19 | C20 | H202 | H201 | 117.7° | 120.0° |
| C20 | C21 | N22 | C15 | 178.0° | 179.9° |
| C20 | C21 | N22 | C23 | 1.7° | 0.1° |
| C20 | C21 | N22 | C04 | 176.2° | 180.0° |
| C21 | C20 | C19 | H192 | 155.4° | 67.6° |
| C21 | C20 | C19 | H191 | 86.2° | 173.0° |
| C21 | C20 | H202 | H201 | 117.7° | 120.1° |
| C21 | N22 | C23 | C04 | 177.4° | 179.9° |
| C21 | N22 | C23 | C24 | 57.0° | 41.6° |
| C21 | N22 | C23 | C25 | 74.7° | 78.4° |
| N22 | C21 | C20 | H202 | 78.1° | 39.5° |
| N22 | C21 | C20 | H201 | 40.5° | 80.6° |
| C21 | N22 | C23 | H231 | 174.8° | 161.6° |
| N22 | C23 | C24 | C25 | 127.4° | 120.0° |
| N22 | C23 | C24 | H231 | 118.2° | 120.0° |
| N22 | C23 | C25 | H231 | 111.2° | 120.0° |
| C23 | N22 | C21 | C15 | 179.7° | 180.0° |
| N22 | C23 | C25 | H251 | 180.0° | 65.2° |
| N22 | C23 | C25 | H253 | 60.0° | 174.8° |
| N22 | C23 | C25 | H252 | 60.0° | 54.8° |
| N22 | C23 | C24 | H241 | 180.0° | 68.0° |
| N22 | C23 | C24 | H242 | 60.0° | 52.0° |
| N22 | C23 | C24 | H243 | 60.0° | 172.0° |
| C24 | C23 | C25 | H231 | 114.5° | 120.0° |
| C24 | C23 | N22 | C04 | 120.5° | 138.3° |
| C24 | C23 | C25 | H251 | 45.7° | 54.8° |
| C24 | C23 | C25 | H253 | 165.7° | 65.2° |
| C24 | C23 | C25 | H252 | 74.3° | 174.8° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C25 | C23 | N22 | C04 | 107.9° | 101.7° |
| C23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C23 | C25 | H251 | H252 | 120.0° | 120.0° |
| C23 | C25 | H253 | H252 | 120.0° | 120.0° |
| C25 | C23 | C24 | H241 | 52.6° | 52.0° |
| C25 | C23 | C24 | H242 | 67.4° | 172.0° |
| C25 | C23 | C24 | H243 | 172.6° | 68.0° |
| C13 | C02 | C03 | C08 | 3.6° | 0.1° |
| C08 | C03 | C04 | N22 | 175.7° | 179.9° |
| C04 | N22 | C21 | C15 | 1.9° | 0.1° |
| C04 | N22 | C23 | H231 | 2.7° | 18.3° |
| C15 | C21 | C20 | H202 | 104.1° | 140.4° |
| C15 | C21 | C20 | H201 | 137.4° | 99.5° |
| H251 | C25 | H253 | H252 | 120.0° | 120.0° |
| H251 | C25 | C23 | H231 | 68.9° | 174.8° |
| H253 | C25 | C23 | H231 | 51.1° | 54.8° |
| H252 | C25 | C23 | H231 | 171.2° | 65.2° |
| H182 | C18 | C19 | H192 | 37.2° | 64.1° |
| H182 | C18 | C19 | H191 | 155.6° | 55.3° |
| H181 | C18 | C19 | H192 | 80.3° | 175.3° |
| H181 | C18 | C19 | H191 | 38.1° | 65.3° |
| H192 | C19 | C20 | H202 | 34.6° | 52.4° |
| H192 | C19 | C20 | H201 | 83.9° | 172.4° |
| H191 | C19 | C20 | H202 | 153.0° | 67.0° |
| H191 | C19 | C20 | H201 | 34.5° | 53.0° |
| H231 | C23 | C24 | H241 | 61.8° | 172.0° |
| H231 | C23 | C24 | H242 | 178.2° | 68.0° |
| H231 | C23 | C24 | H243 | 58.2° | 52.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
