A1CIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.73Å | |
| O01 | C02 | sing | 1.36Å | 1.34Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.47Å | |
| C11 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N10 | sing | 1.35Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C08 | sing | 1.40Å | 1.43Å | Aromatic |
| N09 | C08 | doub | 1.31Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| C07 | N06 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| N06 | C05 | sing | 1.47Å | 1.50Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C12 | 120.1° | 120.0° |
| CL1 | C13 | C15 | 116.5° | 120.0° |
| O01 | C02 | C22 | 116.0° | 120.1° |
| O01 | C02 | C03 | 123.6° | 120.1° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C12 | C13 | C15 | 123.3° | 120.1° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C13 | C12 | H121 | 119.9° | 120.1° |
| C13 | C15 | C16 | 116.8° | 120.1° |
| C13 | C15 | H151 | 121.6° | 120.0° |
| C12 | C11 | N10 | 119.8° | 120.1° |
| C12 | C11 | C17 | 117.1° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C22 | C02 | C03 | 120.4° | 119.9° |
| C02 | C22 | C21 | 118.3° | 120.0° |
| C02 | C22 | H221 | 120.8° | 120.0° |
| C02 | C03 | C04 | 120.5° | 120.0° |
| C02 | C03 | H031 | 119.8° | 120.0° |
| C22 | C21 | C20 | 121.8° | 120.0° |
| C22 | C21 | H211 | 119.1° | 120.0° |
| C21 | C22 | H221 | 120.9° | 120.0° |
| C15 | C16 | C17 | 121.7° | 120.1° |
| C16 | C15 | H151 | 121.6° | 119.9° |
| C15 | C16 | H161 | 119.1° | 120.0° |
| N10 | C11 | C17 | 123.1° | 120.0° |
| C11 | N10 | C18 | 123.0° | 126.0° |
| C11 | N10 | N09 | 126.3° | 126.1° |
| C11 | C17 | C16 | 120.9° | 120.0° |
| C11 | C17 | H171 | 119.6° | 120.0° |
| N10 | C18 | C19 | 105.4° | 107.7° |
| C18 | N10 | N09 | 110.7° | 107.9° |
| N10 | C18 | H181 | 127.3° | 126.2° |
| C18 | C19 | C08 | 107.9° | 108.0° |
| C19 | C18 | H181 | 127.3° | 126.1° |
| C18 | C19 | H191 | 126.1° | 126.0° |
| C03 | C04 | C20 | 118.7° | 120.0° |
| C03 | C04 | C05 | 119.5° | 120.0° |
| C04 | C03 | H031 | 119.7° | 120.0° |
| N10 | N09 | C08 | 107.2° | 108.2° |
| C21 | C20 | C04 | 120.4° | 120.2° |
| C21 | C20 | H201 | 119.8° | 119.9° |
| C20 | C21 | H211 | 119.1° | 120.0° |
| C19 | C08 | N09 | 108.8° | 108.2° |
| C19 | C08 | C07 | 125.1° | 125.9° |
| C08 | C19 | H191 | 126.0° | 126.1° |
| N09 | C08 | C07 | 126.1° | 125.9° |
| C08 | C07 | N06 | 113.0° | 109.5° |
| C08 | C07 | H072 | 108.6° | 109.5° |
| C08 | C07 | H071 | 108.6° | 109.5° |
| C07 | N06 | C05 | 115.8° | 111.0° |
| N06 | C07 | H072 | 108.6° | 109.5° |
| N06 | C07 | H071 | 108.6° | 109.5° |
| C07 | N06 | H061 | 107.8° | 111.0° |
| C16 | C17 | H171 | 119.6° | 120.0° |
| C17 | C16 | H161 | 119.1° | 120.0° |
| C20 | C04 | C05 | 121.8° | 120.0° |
| C04 | C20 | H201 | 119.8° | 119.9° |
| C04 | C05 | N06 | 113.2° | 109.4° |
| C04 | C05 | H051 | 108.6° | 109.4° |
| C04 | C05 | H052 | 108.6° | 109.5° |
| N06 | C05 | H051 | 108.6° | 109.5° |
| N06 | C05 | H052 | 108.5° | 109.5° |
| C05 | N06 | H061 | 107.9° | 111.0° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C12 | C15 | 180.0° | 179.8° |
| CL1 | C13 | C12 | C11 | 180.0° | 179.7° |
| CL1 | C13 | C15 | C16 | 180.0° | 179.8° |
| CL1 | C13 | C15 | H151 | 0.0° | 0.2° |
| CL1 | C13 | C12 | H121 | 0.0° | 0.2° |
| O01 | C02 | C22 | C03 | 180.0° | 180.0° |
| O01 | C02 | C22 | C21 | 180.0° | 180.0° |
| O01 | C02 | C03 | C04 | 179.9° | 179.7° |
| O01 | C02 | C22 | H221 | 0.1° | 0.0° |
| O01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C12 | C13 | C15 | C16 | 0.0° | 0.0° |
| C13 | C12 | C11 | N10 | 179.7° | 180.0° |
| C13 | C12 | C11 | C17 | 0.1° | 0.0° |
| C12 | C13 | C15 | H151 | 180.0° | 180.0° |
| C15 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C15 | C16 | H151 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C15 | C16 | H161 | 180.0° | 180.0° |
| C12 | C11 | N10 | C17 | 179.6° | 180.0° |
| C12 | C11 | N10 | C18 | 81.2° | 0.0° |
| C12 | C11 | N10 | N09 | 97.3° | 180.0° |
| C12 | C11 | C17 | C16 | 0.1° | 0.0° |
| C12 | C11 | C17 | H171 | 179.9° | 180.0° |
| C02 | C22 | C21 | H221 | 180.0° | 179.9° |
| C22 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C22 | C21 | C20 | 0.1° | 0.1° |
| C02 | C22 | C21 | H211 | 180.0° | 180.0° |
| C22 | C02 | C03 | H031 | 179.9° | 180.0° |
| C22 | C02 | O01 | H011 | 180.0° | 90.0° |
| C03 | C02 | C22 | C21 | 0.0° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.8° |
| C02 | C03 | C04 | C20 | 0.3° | 0.5° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C03 | C02 | C22 | H221 | 179.9° | 180.0° |
| C03 | C02 | O01 | H011 | 0.0° | 90.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | C04 | 0.1° | 0.3° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| C15 | C16 | C17 | C11 | 0.1° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C11 | N10 | C18 | N09 | 178.7° | 179.9° |
| C11 | N10 | C18 | C19 | 179.2° | 180.0° |
| C11 | N10 | N09 | C08 | 179.1° | 179.8° |
| N10 | C11 | C17 | C16 | 179.7° | 179.9° |
| N10 | C11 | C17 | H171 | 0.3° | 0.0° |
| N10 | C11 | C12 | H121 | 0.3° | 0.1° |
| C11 | N10 | C18 | H181 | 0.8° | 0.1° |
| C17 | C11 | N10 | C18 | 98.4° | 180.0° |
| C17 | C11 | N10 | N09 | 83.2° | 0.0° |
| C11 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C11 | C12 | H121 | 179.9° | 179.9° |
| C11 | C17 | C16 | H161 | 179.9° | 180.0° |
| N10 | C18 | C19 | H181 | 180.0° | 179.9° |
| N10 | C18 | C19 | C08 | 0.4° | 0.2° |
| C18 | N10 | N09 | C08 | 0.4° | 0.2° |
| N10 | C18 | C19 | H191 | 179.6° | 179.8° |
| C19 | C18 | N10 | N09 | 0.5° | 0.0° |
| C18 | C19 | C08 | H191 | 180.0° | 180.0° |
| C18 | C19 | C08 | N09 | 0.2° | 0.3° |
| C18 | C19 | C08 | C07 | 179.9° | 180.0° |
| C03 | C04 | C20 | C21 | 0.2° | 0.5° |
| C03 | C04 | C20 | C05 | 179.6° | 179.4° |
| C03 | C04 | C05 | N06 | 79.5° | 90.0° |
| C03 | C04 | C20 | H201 | 179.7° | 179.7° |
| C03 | C04 | C05 | H051 | 159.9° | 150.0° |
| C03 | C04 | C05 | H052 | 41.0° | 30.0° |
| N10 | N09 | C08 | C19 | 0.1° | 0.3° |
| N10 | N09 | C08 | C07 | 179.5° | 180.0° |
| N09 | N10 | C18 | H181 | 179.5° | 179.9° |
| C21 | C20 | C04 | H201 | 180.0° | 179.8° |
| C21 | C20 | C04 | C05 | 179.8° | 180.0° |
| C20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C19 | C08 | N09 | C07 | 179.7° | 179.7° |
| C19 | C08 | C07 | N06 | 30.4° | 95.0° |
| C19 | C08 | C07 | H072 | 90.1° | 145.0° |
| C19 | C08 | C07 | H071 | 150.9° | 25.0° |
| C08 | C19 | C18 | H181 | 179.6° | 179.9° |
| N09 | C08 | C07 | N06 | 149.2° | 85.3° |
| N09 | C08 | C07 | H072 | 90.3° | 34.7° |
| N09 | C08 | C07 | H071 | 28.7° | 154.6° |
| N09 | C08 | C19 | H191 | 179.8° | 179.7° |
| C08 | C07 | N06 | H072 | 120.5° | 120.0° |
| C08 | C07 | N06 | H071 | 120.5° | 120.1° |
| C08 | C07 | N06 | C05 | 167.0° | 180.0° |
| C08 | C07 | H072 | H071 | 118.4° | 120.0° |
| C07 | C08 | C19 | H191 | 0.2° | 0.0° |
| C08 | C07 | N06 | H061 | 46.1° | 56.1° |
| C07 | N06 | C05 | C04 | 89.9° | 180.0° |
| C07 | N06 | C05 | H061 | 120.9° | 123.9° |
| C07 | N06 | C05 | H051 | 149.6° | 60.0° |
| C07 | N06 | C05 | H052 | 30.7° | 60.1° |
| N06 | C07 | H072 | H071 | 118.4° | 120.0° |
| C17 | C16 | C15 | H151 | 180.0° | 179.9° |
| C20 | C04 | C05 | N06 | 100.1° | 90.6° |
| C04 | C20 | C21 | H211 | 179.9° | 179.8° |
| C20 | C04 | C03 | H031 | 179.7° | 179.7° |
| C20 | C04 | C05 | H051 | 20.5° | 29.4° |
| C20 | C04 | C05 | H052 | 139.4° | 149.4° |
| C04 | C05 | N06 | H051 | 120.6° | 120.0° |
| C04 | C05 | N06 | H052 | 120.6° | 120.0° |
| C05 | C04 | C20 | H201 | 0.2° | 0.3° |
| C05 | C04 | C03 | H031 | 0.1° | 0.3° |
| C04 | C05 | H051 | H052 | 118.3° | 120.0° |
| C04 | C05 | N06 | H061 | 149.2° | 56.1° |
| N06 | C05 | H051 | H052 | 118.3° | 120.1° |
| C05 | N06 | C07 | H072 | 72.5° | 60.0° |
| C05 | N06 | C07 | H071 | 46.5° | 59.9° |
| H151 | C15 | C16 | H161 | 0.0° | 0.0° |
| H171 | C17 | C16 | H161 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H051 | C05 | N06 | H061 | 28.7° | 63.9° |
| H052 | C05 | N06 | H061 | 90.2° | 176.0° |
| H072 | C07 | N06 | H061 | 166.6° | 176.1° |
| H071 | C07 | N06 | H061 | 74.5° | 63.9° |
| H181 | C18 | C19 | H191 | 0.4° | 0.1° |
