A1CI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | trip | 1.17Å | 1.19Å | |
| C03 | C02 | sing | 1.43Å | 1.52Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| N09 | C05 | sing | 1.40Å | 1.46Å | |
| C10 | N09 | sing | 1.38Å | 1.47Å | |
| N11 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.36Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| O20 | C17 | sing | 1.36Å | 1.39Å | |
| C21 | O20 | sing | 1.43Å | 1.39Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | sing | 1.43Å | 1.40Å | |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| C25 | C24 | sing | 1.54Å | 1.53Å | |
| O26 | C25 | sing | 1.43Å | 1.41Å | |
| C27 | O26 | sing | 1.43Å | 1.41Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| O29 | C28 | sing | 1.43Å | 1.41Å | |
| C03 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.36Å | Aromatic |
| C16 | O29 | sing | 1.36Å | 1.41Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.05Å | 1.06Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 178.5° | 179.9° |
| C02 | C01 | H011 | 180.0° | 179.9° |
| C02 | C03 | C04 | 119.1° | 120.1° |
| C02 | C03 | C08 | 120.4° | 120.1° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C04 | C03 | C08 | 120.5° | 119.8° |
| C03 | C04 | H041 | 120.0° | 120.1° |
| C04 | C05 | C06 | 119.5° | 119.9° |
| C04 | C05 | N09 | 120.9° | 120.0° |
| C05 | C04 | H041 | 120.0° | 120.1° |
| C06 | C07 | C08 | 120.0° | 120.3° |
| C07 | C06 | C05 | 120.4° | 120.2° |
| C07 | C06 | H061 | 119.8° | 119.9° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C07 | C08 | C03 | 119.6° | 120.0° |
| C08 | C07 | H071 | 120.0° | 119.8° |
| C07 | C08 | H081 | 120.2° | 120.1° |
| C06 | C05 | N09 | 119.7° | 120.0° |
| C05 | C06 | H061 | 119.8° | 119.9° |
| C05 | N09 | C10 | 123.3° | 120.0° |
| C05 | N09 | H091 | 118.4° | 120.0° |
| N09 | C10 | N11 | 122.7° | 120.9° |
| N09 | C10 | C19 | 118.4° | 120.9° |
| C10 | N09 | H091 | 118.4° | 120.0° |
| C10 | N11 | C12 | 119.6° | 121.5° |
| N11 | C10 | C19 | 118.9° | 118.2° |
| N11 | C12 | N13 | 121.9° | 122.9° |
| N11 | C12 | H121 | 119.1° | 118.5° |
| C12 | N13 | C14 | 119.9° | 120.5° |
| N13 | C12 | H121 | 119.1° | 118.6° |
| N13 | C14 | C15 | 120.4° | 121.9° |
| N13 | C14 | C19 | 119.2° | 118.7° |
| C14 | C15 | C16 | 119.7° | 119.6° |
| C15 | C14 | C19 | 120.4° | 119.4° |
| C14 | C15 | H151 | 120.2° | 120.2° |
| C15 | C16 | C17 | 119.4° | 120.7° |
| C15 | C16 | O29 | 122.5° | 119.6° |
| C16 | C15 | H151 | 120.2° | 120.2° |
| C16 | C17 | C18 | 120.5° | 120.7° |
| C16 | C17 | O20 | 122.4° | 119.7° |
| C17 | C16 | O29 | 118.2° | 119.7° |
| C19 | C18 | C17 | 120.2° | 119.7° |
| C18 | C19 | C10 | 119.6° | 121.9° |
| C18 | C19 | C14 | 119.9° | 119.9° |
| C19 | C18 | H181 | 119.9° | 120.1° |
| C18 | C17 | O20 | 117.1° | 119.6° |
| C17 | C18 | H181 | 119.9° | 120.2° |
| C17 | O20 | C21 | 116.7° | 117.0° |
| O20 | C21 | C22 | 105.8° | 109.5° |
| O20 | C21 | H211 | 110.4° | 109.5° |
| O20 | C21 | H212 | 110.4° | 109.5° |
| C21 | C22 | O23 | 109.2° | 109.5° |
| C22 | C21 | H211 | 110.4° | 109.5° |
| C22 | C21 | H212 | 110.4° | 109.5° |
| C21 | C22 | H221 | 109.6° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C22 | O23 | C24 | 115.8° | 114.0° |
| O23 | C22 | H221 | 109.5° | 109.5° |
| O23 | C22 | H222 | 109.5° | 109.5° |
| O23 | C24 | C25 | 108.5° | 108.5° |
| O23 | C24 | H241 | 109.7° | 109.5° |
| O23 | C24 | H242 | 109.7° | 109.5° |
| C24 | C25 | O26 | 105.5° | 108.5° |
| C25 | C24 | H241 | 109.7° | 110.1° |
| C25 | C24 | H242 | 109.7° | 109.8° |
| C24 | C25 | H252 | 110.4° | 109.5° |
| C24 | C25 | H251 | 110.4° | 109.5° |
| C25 | O26 | C27 | 115.1° | 113.9° |
| O26 | C25 | H252 | 110.5° | 110.3° |
| O26 | C25 | H251 | 110.4° | 109.6° |
| O26 | C27 | C28 | 110.0° | 109.5° |
| O26 | C27 | H272 | 109.3° | 109.4° |
| O26 | C27 | H271 | 109.3° | 109.5° |
| C27 | C28 | O29 | 112.4° | 109.4° |
| C27 | C28 | H281 | 108.7° | 109.5° |
| C27 | C28 | H282 | 108.7° | 109.5° |
| C28 | C27 | H272 | 109.3° | 109.5° |
| C28 | C27 | H271 | 109.3° | 109.5° |
| C28 | O29 | C16 | 116.7° | 117.1° |
| O29 | C28 | H281 | 108.7° | 109.5° |
| O29 | C28 | H282 | 108.7° | 109.4° |
| C03 | C08 | H081 | 120.2° | 119.9° |
| C10 | C19 | C14 | 120.5° | 118.2° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 23.5° | 51.6° |
| C01 | C02 | C03 | C08 | 157.1° | 128.7° |
| C02 | C03 | C04 | C08 | 179.4° | 179.6° |
| C02 | C03 | C04 | C05 | 179.9° | 179.9° |
| C02 | C03 | C08 | C07 | 180.0° | 179.8° |
| C03 | C02 | C01 | H011 | 45.2° | 127.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.1° |
| C02 | C03 | C08 | H081 | 0.1° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C08 | C07 | 0.6° | 0.6° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | N09 | 179.9° | 179.9° |
| C04 | C03 | C08 | H081 | 179.4° | 179.7° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | N09 | 179.5° | 180.0° |
| C04 | C05 | N09 | C10 | 38.0° | 35.1° |
| C05 | C04 | C03 | C08 | 0.7° | 0.3° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C04 | C05 | N09 | H091 | 142.0° | 144.8° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | N09 | 179.5° | 179.9° |
| C06 | C07 | C08 | C03 | 0.2° | 0.5° |
| C06 | C07 | C08 | H081 | 179.9° | 179.7° |
| C08 | C07 | C06 | C05 | 0.2° | 0.3° |
| C07 | C08 | C03 | H081 | 180.0° | 179.7° |
| C08 | C07 | C06 | H061 | 179.8° | 179.8° |
| C06 | C05 | N09 | C10 | 142.5° | 144.9° |
| C06 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C06 | C05 | N09 | H091 | 37.5° | 35.1° |
| C05 | N09 | C10 | H091 | 180.0° | 180.0° |
| C05 | N09 | C10 | N11 | 17.3° | 6.1° |
| C05 | N09 | C10 | C19 | 163.3° | 174.3° |
| N09 | C05 | C04 | H041 | 0.1° | 0.0° |
| N09 | C05 | C06 | H061 | 0.6° | 0.0° |
| N09 | C10 | N11 | C19 | 179.4° | 179.7° |
| N09 | C10 | N11 | C12 | 179.1° | 180.0° |
| N09 | C10 | C19 | C18 | 0.7° | 0.3° |
| N09 | C10 | C19 | C14 | 179.8° | 179.8° |
| C10 | N11 | C12 | N13 | 1.1° | 0.1° |
| N11 | C10 | C19 | C18 | 179.9° | 180.0° |
| N11 | C10 | C19 | C14 | 0.4° | 0.1° |
| C10 | N11 | C12 | H121 | 178.9° | 179.9° |
| N11 | C10 | N09 | H091 | 162.7° | 173.9° |
| N11 | C12 | N13 | H121 | 180.0° | 180.0° |
| N11 | C12 | N13 | C14 | 1.0° | 0.3° |
| C12 | N11 | C10 | C19 | 0.4° | 0.3° |
| C12 | N13 | C14 | C15 | 179.5° | 179.8° |
| C12 | N13 | C14 | C19 | 0.2° | 0.5° |
| N13 | C14 | C15 | C19 | 179.7° | 179.7° |
| N13 | C14 | C15 | C16 | 179.9° | 179.8° |
| N13 | C14 | C19 | C18 | 180.0° | 179.6° |
| N13 | C14 | C19 | C10 | 0.5° | 0.3° |
| N13 | C14 | C15 | H151 | 0.1° | 0.2° |
| C14 | N13 | C12 | H121 | 179.0° | 179.6° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C14 | C19 | C18 | 0.3° | 0.1° |
| C15 | C14 | C19 | C10 | 179.8° | 180.0° |
| C14 | C15 | C16 | O29 | 179.9° | 179.4° |
| C15 | C16 | C17 | O29 | 180.0° | 179.5° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | O20 | 178.9° | 179.7° |
| C15 | C16 | O29 | C28 | 10.7° | 92.8° |
| C16 | C15 | C14 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | O20 | 178.9° | 179.7° |
| C16 | C17 | O20 | C21 | 89.7° | 43.1° |
| C17 | C16 | O29 | C28 | 169.4° | 87.7° |
| C17 | C16 | C15 | H151 | 179.9° | 179.8° |
| C16 | C17 | C18 | H181 | 179.8° | 179.7° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | O20 | 179.1° | 179.9° |
| C18 | C19 | C10 | C14 | 179.5° | 179.9° |
| C18 | C17 | O20 | C21 | 91.4° | 137.2° |
| C17 | C18 | C19 | C10 | 179.8° | 179.9° |
| C17 | C18 | C19 | C14 | 0.3° | 0.3° |
| C18 | C17 | C16 | O29 | 179.9° | 179.5° |
| C17 | O20 | C21 | C22 | 157.7° | 173.6° |
| O20 | C17 | C16 | O29 | 1.0° | 0.8° |
| C17 | O20 | C21 | H211 | 38.3° | 53.5° |
| C17 | O20 | C21 | H212 | 82.8° | 66.4° |
| O20 | C17 | C18 | H181 | 0.9° | 0.1° |
| O20 | C21 | C22 | H211 | 119.4° | 120.0° |
| O20 | C21 | C22 | H212 | 119.4° | 120.0° |
| O20 | C21 | C22 | O23 | 105.4° | 139.5° |
| O20 | C21 | H211 | H212 | 121.7° | 120.0° |
| O20 | C21 | C22 | H221 | 134.6° | 100.5° |
| O20 | C21 | C22 | H222 | 14.5° | 19.5° |
| C21 | C22 | O23 | H221 | 120.0° | 120.0° |
| C21 | C22 | O23 | H222 | 120.0° | 120.0° |
| C21 | C22 | O23 | C24 | 79.6° | 62.2° |
| C22 | C21 | H211 | H212 | 121.7° | 120.0° |
| C21 | C22 | H221 | H222 | 120.1° | 120.0° |
| C22 | O23 | C24 | C25 | 137.2° | 102.5° |
| O23 | C22 | C21 | H211 | 14.0° | 100.5° |
| O23 | C22 | C21 | H212 | 135.1° | 19.5° |
| O23 | C22 | H221 | H222 | 120.1° | 120.0° |
| C22 | O23 | C24 | H241 | 102.9° | 17.8° |
| C22 | O23 | C24 | H242 | 17.4° | 137.7° |
| O23 | C24 | C25 | H241 | 119.9° | 119.8° |
| O23 | C24 | C25 | H242 | 119.8° | 119.6° |
| O23 | C24 | C25 | O26 | 165.3° | 160.1° |
| C24 | O23 | C22 | H221 | 160.4° | 177.8° |
| C24 | O23 | C22 | H222 | 40.3° | 57.8° |
| O23 | C24 | H241 | H242 | 120.4° | 120.0° |
| O23 | C24 | C25 | H252 | 45.9° | 39.7° |
| O23 | C24 | C25 | H251 | 75.3° | 80.3° |
| C24 | C25 | O26 | H252 | 119.4° | 119.9° |
| C24 | C25 | O26 | H251 | 119.4° | 119.5° |
| C24 | C25 | O26 | C27 | 131.8° | 127.5° |
| C25 | C24 | H241 | H242 | 120.5° | 120.7° |
| C24 | C25 | H252 | H251 | 121.8° | 120.0° |
| C25 | O26 | C27 | C28 | 94.1° | 76.1° |
| O26 | C25 | C24 | H241 | 74.8° | 40.3° |
| O26 | C25 | C24 | H242 | 45.5° | 80.3° |
| O26 | C25 | H252 | H251 | 121.8° | 120.7° |
| C25 | O26 | C27 | H272 | 26.0° | 163.9° |
| C25 | O26 | C27 | H271 | 145.8° | 43.9° |
| O26 | C27 | C28 | H272 | 120.1° | 119.9° |
| O26 | C27 | C28 | H271 | 120.1° | 120.0° |
| O26 | C27 | C28 | O29 | 29.0° | 102.3° |
| O26 | C27 | C28 | H281 | 149.4° | 137.7° |
| O26 | C27 | C28 | H282 | 91.5° | 17.7° |
| C27 | O26 | C25 | H252 | 12.4° | 7.6° |
| C27 | O26 | C25 | H251 | 108.8° | 113.0° |
| O26 | C27 | H272 | H271 | 119.7° | 119.9° |
| C27 | C28 | O29 | H281 | 120.5° | 120.0° |
| C27 | C28 | O29 | H282 | 120.4° | 120.0° |
| C27 | C28 | O29 | C16 | 150.9° | 169.5° |
| C27 | C28 | H281 | H282 | 118.7° | 120.1° |
| C28 | C27 | H272 | H271 | 119.8° | 120.0° |
| O29 | C28 | H281 | H282 | 118.7° | 120.0° |
| O29 | C28 | C27 | H272 | 91.1° | 137.8° |
| O29 | C28 | C27 | H271 | 149.0° | 17.8° |
| C08 | C03 | C04 | H041 | 179.3° | 179.8° |
| C03 | C08 | C07 | H071 | 179.8° | 179.7° |
| C10 | C19 | C18 | H181 | 0.2° | 0.2° |
| C19 | C10 | N09 | H091 | 16.7° | 5.7° |
| C19 | C14 | C15 | H151 | 179.8° | 179.9° |
| C14 | C19 | C18 | H181 | 179.7° | 179.7° |
| O29 | C16 | C15 | H151 | 0.1° | 0.7° |
| C16 | O29 | C28 | H281 | 30.5° | 49.5° |
| C16 | O29 | C28 | H282 | 88.6° | 70.5° |
| H211 | C21 | C22 | H221 | 106.0° | 19.5° |
| H211 | C21 | C22 | H222 | 133.9° | 139.5° |
| H212 | C21 | C22 | H221 | 15.1° | 139.5° |
| H212 | C21 | C22 | H222 | 104.9° | 100.5° |
| H241 | C24 | C25 | H252 | 165.8° | 80.1° |
| H241 | C24 | C25 | H251 | 44.5° | 159.9° |
| H242 | C24 | C25 | H252 | 73.9° | 159.3° |
| H242 | C24 | C25 | H251 | 164.9° | 39.3° |
| H281 | C28 | C27 | H272 | 29.4° | 17.8° |
| H281 | C28 | C27 | H271 | 90.5° | 102.2° |
| H282 | C28 | C27 | H272 | 148.5° | 102.3° |
| H282 | C28 | C27 | H271 | 28.6° | 137.7° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
