A1I4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.17Å | |
| N03 | C02 | sing | 1.34Å | 1.44Å | |
| O05 | C04 | doub | 1.22Å | 1.16Å | |
| C06 | C04 | sing | 1.46Å | 1.52Å | |
| N07 | C06 | sing | 1.35Å | 1.35Å | Aromatic |
| C08 | N07 | doub | 1.30Å | 1.37Å | Aromatic |
| N09 | C08 | sing | 1.36Å | 1.36Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C10 | N09 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | N09 | sing | 1.47Å | 1.42Å | |
| C14 | C13 | sing | 1.55Å | 1.57Å | |
| O15 | C14 | sing | 1.43Å | 1.47Å | |
| C16 | C14 | sing | 1.55Å | 1.33Å | |
| N17 | C16 | sing | 1.47Å | 1.60Å | |
| O19 | C18 | doub | 1.21Å | 1.17Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| N22 | C21 | sing | 1.47Å | 1.48Å | |
| C18 | N17 | sing | 1.35Å | 1.48Å | |
| C23 | N17 | sing | 1.47Å | 1.34Å | |
| C04 | N03 | sing | 1.35Å | 1.42Å | |
| C24 | N03 | sing | 1.47Å | 1.44Å | |
| C02 | N11 | sing | 1.34Å | 1.46Å | |
| C06 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C23 | sing | 1.54Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N22 | H222 | sing | 1.01Å | 1.00Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 118.6° | 118.9° |
| O01 | C02 | N11 | 120.1° | 118.9° |
| C02 | N03 | C04 | 120.9° | 121.0° |
| C02 | N03 | C24 | 117.1° | 119.5° |
| N03 | C02 | N11 | 121.3° | 122.3° |
| O05 | C04 | C06 | 119.2° | 120.7° |
| O05 | C04 | N03 | 123.4° | 120.8° |
| C04 | C06 | N07 | 127.5° | 134.3° |
| C06 | C04 | N03 | 117.4° | 118.5° |
| C04 | C06 | C10 | 122.9° | 118.3° |
| C06 | N07 | C08 | 107.3° | 109.1° |
| N07 | C06 | C10 | 109.6° | 107.3° |
| N07 | C08 | N09 | 109.1° | 109.5° |
| N07 | C08 | H081 | 125.5° | 125.3° |
| C08 | N09 | C10 | 107.9° | 107.6° |
| C08 | N09 | C13 | 126.1° | 126.2° |
| N09 | C08 | H081 | 125.4° | 125.2° |
| C10 | N11 | C12 | 124.5° | 119.6° |
| N11 | C10 | N09 | 135.1° | 134.4° |
| C10 | N11 | C02 | 118.7° | 120.8° |
| N11 | C10 | C06 | 118.9° | 119.2° |
| C12 | N11 | C02 | 116.8° | 119.6° |
| N11 | C12 | H121 | 109.5° | 109.4° |
| N11 | C12 | H123 | 109.5° | 109.5° |
| N11 | C12 | H122 | 109.5° | 109.5° |
| C10 | N09 | C13 | 126.0° | 126.2° |
| N09 | C10 | C06 | 106.1° | 106.4° |
| N09 | C13 | C14 | 110.4° | 110.7° |
| N09 | C13 | C23 | 116.1° | 110.7° |
| N09 | C13 | H131 | 109.7° | 110.7° |
| C13 | C14 | O15 | 109.9° | 111.0° |
| C13 | C14 | C16 | 104.2° | 101.6° |
| C14 | C13 | C23 | 104.2° | 102.9° |
| C14 | C13 | H131 | 107.9° | 110.9° |
| C13 | C14 | H141 | 108.9° | 111.0° |
| O15 | C14 | C16 | 111.0° | 111.0° |
| O15 | C14 | H141 | 110.2° | 110.9° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C14 | C16 | N17 | 103.8° | 104.8° |
| C16 | C14 | H141 | 112.5° | 111.0° |
| C14 | C16 | H162 | 110.9° | 110.4° |
| C14 | C16 | H161 | 110.9° | 110.4° |
| C16 | N17 | C18 | 123.5° | 125.7° |
| C16 | N17 | C23 | 107.6° | 108.7° |
| N17 | C16 | H162 | 110.8° | 110.4° |
| N17 | C16 | H161 | 110.9° | 110.4° |
| O19 | C18 | C20 | 121.6° | 120.0° |
| O19 | C18 | N17 | 121.3° | 120.0° |
| C18 | C20 | C21 | 116.2° | 109.5° |
| C20 | C18 | N17 | 117.1° | 120.0° |
| C18 | C20 | H202 | 107.8° | 109.5° |
| C18 | C20 | H201 | 107.8° | 109.4° |
| C20 | C21 | N22 | 108.6° | 109.4° |
| C21 | C20 | H202 | 107.8° | 109.6° |
| C21 | C20 | H201 | 107.8° | 109.5° |
| C20 | C21 | H212 | 109.7° | 109.5° |
| C20 | C21 | H211 | 109.7° | 109.5° |
| N22 | C21 | H212 | 109.7° | 109.5° |
| N22 | C21 | H211 | 109.7° | 109.5° |
| C21 | N22 | H222 | 109.5° | 111.0° |
| C21 | N22 | H221 | 109.4° | 111.0° |
| C18 | N17 | C23 | 129.0° | 125.6° |
| N17 | C23 | C13 | 105.9° | 107.3° |
| N17 | C23 | H231 | 110.4° | 109.9° |
| N17 | C23 | H232 | 110.4° | 109.9° |
| C04 | N03 | C24 | 122.0° | 119.5° |
| N03 | C24 | H242 | 109.5° | 109.5° |
| N03 | C24 | H243 | 109.5° | 109.4° |
| N03 | C24 | H241 | 109.5° | 109.4° |
| C23 | C13 | H131 | 108.1° | 110.7° |
| C13 | C23 | H231 | 110.4° | 109.9° |
| C13 | C23 | H232 | 110.4° | 109.9° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 110.4° |
| H202 | C20 | H201 | 109.4° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.4° | 110.0° |
| H222 | N22 | H221 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | N11 | 179.9° | 180.0° |
| O01 | C02 | N11 | C10 | 179.8° | 179.9° |
| O01 | C02 | N11 | C12 | 0.4° | 0.3° |
| O01 | C02 | N03 | C04 | 179.7° | 179.9° |
| O01 | C02 | N03 | C24 | 1.6° | 0.0° |
| C02 | N03 | C04 | O05 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 0.2° | 0.2° |
| N03 | C02 | N11 | C10 | 0.1° | 0.1° |
| N03 | C02 | N11 | C12 | 179.7° | 179.7° |
| C02 | N03 | C04 | C24 | 178.0° | 179.9° |
| C02 | N03 | C24 | H242 | 180.0° | 179.9° |
| C02 | N03 | C24 | H243 | 60.0° | 59.9° |
| C02 | N03 | C24 | H241 | 60.0° | 60.0° |
| O05 | C04 | C06 | N03 | 179.8° | 179.8° |
| O05 | C04 | C06 | N07 | 0.2° | 0.3° |
| O05 | C04 | N03 | C24 | 2.0° | 0.1° |
| O05 | C04 | C06 | C10 | 180.0° | 179.7° |
| C04 | C06 | N07 | C10 | 179.8° | 179.5° |
| C04 | C06 | N07 | C08 | 179.9° | 179.3° |
| C04 | C06 | C10 | N11 | 0.1° | 0.5° |
| C04 | C06 | C10 | N09 | 179.6° | 179.5° |
| C06 | C04 | N03 | C24 | 178.2° | 179.7° |
| C06 | N07 | C08 | N09 | 0.1° | 0.2° |
| N07 | C06 | C10 | N11 | 179.7° | 179.9° |
| N07 | C06 | C10 | N09 | 0.6° | 0.1° |
| N07 | C06 | C04 | N03 | 179.6° | 179.9° |
| C06 | N07 | C08 | H081 | 179.9° | 180.0° |
| N07 | C08 | N09 | H081 | 180.0° | 179.8° |
| N07 | C08 | N09 | C10 | 0.5° | 0.1° |
| N07 | C08 | N09 | C13 | 177.8° | 179.9° |
| C08 | N07 | C06 | C10 | 0.3° | 0.2° |
| C08 | N09 | C10 | N11 | 179.7° | 180.0° |
| C08 | N09 | C10 | C13 | 177.3° | 180.0° |
| C08 | N09 | C13 | C14 | 123.4° | 48.1° |
| C08 | N09 | C10 | C06 | 0.7° | 0.0° |
| C08 | N09 | C13 | C23 | 5.1° | 65.4° |
| C08 | N09 | C13 | H131 | 117.8° | 171.4° |
| C10 | N11 | C12 | C02 | 179.8° | 179.8° |
| N11 | C10 | N09 | C06 | 179.6° | 180.0° |
| N11 | C10 | N09 | C13 | 2.4° | 0.0° |
| C10 | N11 | C12 | H121 | 180.0° | 56.2° |
| C10 | N11 | C12 | H123 | 60.0° | 176.1° |
| C10 | N11 | C12 | H122 | 60.0° | 63.8° |
| C12 | N11 | C10 | N09 | 0.7° | 0.0° |
| C12 | N11 | C10 | C06 | 179.7° | 180.0° |
| N11 | C12 | H121 | H123 | 120.0° | 120.0° |
| N11 | C12 | H121 | H122 | 120.0° | 120.0° |
| N11 | C12 | H123 | H122 | 120.0° | 120.1° |
| C10 | N09 | C13 | C14 | 59.8° | 131.9° |
| N09 | C10 | N11 | C02 | 179.5° | 179.8° |
| C10 | N09 | C13 | C23 | 178.0° | 114.6° |
| C10 | N09 | C13 | H131 | 59.0° | 8.6° |
| C10 | N09 | C08 | H081 | 179.5° | 179.9° |
| N09 | C13 | C14 | C23 | 125.3° | 118.4° |
| N09 | C13 | C14 | H131 | 119.9° | 123.2° |
| N09 | C13 | C14 | O15 | 144.0° | 88.0° |
| N09 | C13 | C14 | C16 | 97.0° | 153.9° |
| N09 | C13 | C23 | N17 | 116.7° | 140.5° |
| C13 | N09 | C10 | C06 | 178.0° | 180.0° |
| N09 | C13 | C23 | H131 | 123.8° | 123.1° |
| N09 | C13 | C14 | H141 | 23.2° | 35.8° |
| C13 | N09 | C08 | H081 | 2.2° | 0.1° |
| N09 | C13 | C23 | H231 | 123.9° | 21.1° |
| N09 | C13 | C23 | H232 | 2.8° | 100.0° |
| C13 | C14 | O15 | C16 | 114.7° | 112.2° |
| C13 | C14 | O15 | H141 | 120.0° | 123.9° |
| C13 | C14 | C16 | H141 | 117.8° | 118.1° |
| C13 | C14 | C16 | N17 | 36.7° | 37.0° |
| C14 | C13 | C23 | N17 | 4.9° | 22.2° |
| C14 | C13 | C23 | H131 | 114.6° | 118.5° |
| C13 | C14 | C16 | H162 | 155.8° | 81.8° |
| C13 | C14 | C16 | H161 | 82.4° | 155.9° |
| C14 | C13 | C23 | H231 | 114.5° | 97.2° |
| C14 | C13 | C23 | H232 | 124.4° | 141.7° |
| C13 | C14 | O15 | H151 | 180.0° | 180.0° |
| O15 | C14 | C16 | H141 | 124.0° | 123.8° |
| O15 | C14 | C16 | N17 | 81.4° | 155.1° |
| O15 | C14 | C13 | C23 | 90.6° | 153.6° |
| O15 | C14 | C13 | H131 | 24.1° | 35.2° |
| O15 | C14 | C16 | H162 | 37.6° | 36.3° |
| O15 | C14 | C16 | H161 | 159.5° | 86.0° |
| C14 | C16 | N17 | H162 | 119.1° | 118.8° |
| C14 | C16 | N17 | H161 | 119.1° | 118.9° |
| C14 | C16 | N17 | C18 | 144.6° | 155.8° |
| C14 | C16 | N17 | C23 | 36.1° | 24.2° |
| C16 | C14 | C13 | C23 | 28.3° | 35.5° |
| C16 | C14 | C13 | H131 | 143.1° | 82.9° |
| C14 | C16 | H162 | H161 | 122.6° | 122.3° |
| C16 | C14 | O15 | H151 | 65.3° | 67.8° |
| C16 | N17 | C18 | O19 | 179.2° | 180.0° |
| C16 | N17 | C18 | C20 | 1.0° | 0.0° |
| C16 | N17 | C18 | C23 | 179.1° | 180.0° |
| C16 | N17 | C23 | C13 | 16.2° | 1.1° |
| N17 | C16 | C14 | H141 | 154.5° | 81.1° |
| N17 | C16 | H162 | H161 | 122.6° | 122.3° |
| C16 | N17 | C23 | H231 | 135.6° | 120.5° |
| C16 | N17 | C23 | H232 | 103.3° | 118.3° |
| O19 | C18 | C20 | N17 | 179.7° | 180.0° |
| O19 | C18 | C20 | C21 | 10.2° | 0.1° |
| O19 | C18 | N17 | C23 | 0.1° | 0.0° |
| O19 | C18 | C20 | H202 | 131.2° | 120.1° |
| O19 | C18 | C20 | H201 | 110.8° | 120.0° |
| C18 | C20 | C21 | H202 | 121.0° | 120.1° |
| C18 | C20 | C21 | H201 | 121.0° | 119.9° |
| C18 | C20 | C21 | N22 | 173.8° | 180.0° |
| C20 | C18 | N17 | C23 | 179.8° | 179.9° |
| C18 | C20 | H202 | H201 | 117.0° | 119.9° |
| C18 | C20 | C21 | H212 | 66.3° | 60.0° |
| C18 | C20 | C21 | H211 | 53.9° | 60.1° |
| C20 | C21 | N22 | H212 | 119.9° | 120.0° |
| C20 | C21 | N22 | H211 | 119.9° | 119.9° |
| C21 | C20 | C18 | N17 | 169.5° | 180.0° |
| C21 | C20 | H202 | H201 | 116.9° | 120.0° |
| C20 | C21 | H212 | H211 | 120.4° | 120.0° |
| C20 | C21 | N22 | H222 | 180.0° | 180.0° |
| C20 | C21 | N22 | H221 | 60.0° | 56.0° |
| N22 | C21 | C20 | H202 | 52.9° | 59.9° |
| N22 | C21 | C20 | H201 | 65.2° | 60.0° |
| N22 | C21 | H212 | H211 | 120.4° | 120.0° |
| C21 | N22 | H222 | H221 | 120.0° | 124.0° |
| C18 | N17 | C23 | C13 | 164.6° | 178.9° |
| C18 | N17 | C16 | H162 | 25.6° | 85.3° |
| C18 | N17 | C16 | H161 | 96.3° | 37.0° |
| N17 | C18 | C20 | H202 | 48.5° | 59.9° |
| N17 | C18 | C20 | H201 | 69.5° | 60.0° |
| C18 | N17 | C23 | H231 | 45.1° | 59.5° |
| C18 | N17 | C23 | H232 | 76.0° | 61.7° |
| N17 | C23 | C13 | H231 | 119.5° | 119.4° |
| N17 | C23 | C13 | H232 | 119.4° | 119.5° |
| N17 | C23 | C13 | H131 | 119.5° | 96.4° |
| C23 | N17 | C16 | H162 | 155.1° | 94.7° |
| C23 | N17 | C16 | H161 | 83.0° | 143.0° |
| N17 | C23 | H231 | H232 | 121.6° | 121.1° |
| C04 | N03 | C02 | N11 | 0.2° | 0.1° |
| N03 | C04 | C06 | C10 | 0.2° | 0.5° |
| C04 | N03 | C24 | H242 | 2.0° | 0.0° |
| C04 | N03 | C24 | H243 | 118.0° | 120.0° |
| C04 | N03 | C24 | H241 | 122.0° | 120.1° |
| C24 | N03 | C02 | N11 | 178.2° | 180.0° |
| N03 | C24 | H242 | H243 | 120.0° | 120.0° |
| N03 | C24 | H242 | H241 | 120.0° | 120.0° |
| N03 | C24 | H243 | H241 | 120.0° | 119.9° |
| C02 | N11 | C10 | C06 | 0.1° | 0.2° |
| C02 | N11 | C12 | H121 | 0.2° | 123.6° |
| C02 | N11 | C12 | H123 | 120.2° | 3.7° |
| C02 | N11 | C12 | H122 | 119.8° | 116.4° |
| C23 | C13 | C14 | H141 | 148.6° | 82.5° |
| C13 | C23 | H231 | H232 | 121.7° | 121.0° |
| H121 | C12 | H123 | H122 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 96.7° | 159.0° |
| H131 | C13 | C23 | H231 | 0.1° | 144.2° |
| H131 | C13 | C23 | H232 | 121.0° | 23.1° |
| H141 | C14 | C16 | H162 | 86.4° | 160.1° |
| H141 | C14 | C16 | H161 | 35.4° | 37.8° |
| H141 | C14 | O15 | H151 | 60.0° | 56.1° |
| H202 | C20 | C21 | H212 | 172.7° | 179.9° |
| H202 | C20 | C21 | H211 | 67.0° | 60.0° |
| H201 | C20 | C21 | H212 | 54.7° | 59.9° |
| H201 | C20 | C21 | H211 | 174.9° | 180.0° |
| H242 | C24 | H243 | H241 | 120.0° | 120.1° |
| H212 | C21 | N22 | H222 | 60.2° | 60.0° |
| H212 | C21 | N22 | H221 | 179.9° | 176.0° |
| H211 | C21 | N22 | H222 | 60.1° | 60.0° |
| H211 | C21 | N22 | H221 | 59.9° | 63.9° |
