A1ABN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| N06 | C07 | sing | 1.45Å | 1.47Å | |
| N06 | C05 | sing | 1.48Å | 1.51Å | |
| N06 | C15 | sing | 1.48Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.55Å | 1.55Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C04 | sing | 1.54Å | 1.56Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C08 | N09 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N09 | C14 | sing | 1.47Å | 1.47Å | |
| N09 | C10 | sing | 1.47Å | 1.50Å | |
| C02 | O03 | doub | 1.21Å | 1.21Å | |
| C02 | N01 | sing | 1.35Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C21 | C20 | C19 | 118.7° | 120.0° |
| C21 | C20 | H201 | 120.6° | 120.0° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | C17 | 122.4° | 120.0° |
| C22 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | H221 | 118.8° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | H201 | 120.6° | 120.0° |
| C20 | C19 | H191 | 119.8° | 120.0° |
| C22 | C17 | C18 | 115.6° | 120.0° |
| C22 | C17 | C16 | 123.0° | 120.0° |
| C17 | C22 | H221 | 118.8° | 120.0° |
| C19 | C18 | C17 | 122.2° | 120.0° |
| C19 | C18 | H181 | 118.9° | 120.0° |
| C18 | C19 | H191 | 119.8° | 120.0° |
| C18 | C17 | C16 | 121.3° | 120.0° |
| C17 | C18 | H181 | 118.9° | 120.0° |
| C17 | C16 | C15 | 112.6° | 110.4° |
| C17 | C16 | C04 | 118.6° | 110.3° |
| C17 | C16 | H161 | 108.0° | 110.3° |
| C07 | N06 | C05 | 118.2° | 113.3° |
| C07 | N06 | C15 | 116.8° | 114.0° |
| N06 | C07 | C08 | 113.6° | 110.9° |
| N06 | C07 | H072 | 108.4° | 109.2° |
| N06 | C07 | H071 | 108.5° | 109.2° |
| C05 | N06 | C15 | 107.4° | 105.0° |
| N06 | C05 | C04 | 106.3° | 104.0° |
| N06 | C05 | H051 | 110.2° | 110.5° |
| N06 | C05 | H052 | 110.2° | 110.7° |
| N06 | C15 | C16 | 105.1° | 103.7° |
| N06 | C15 | C14 | 115.7° | 110.3° |
| N06 | C15 | H151 | 107.4° | 112.3° |
| C07 | C08 | N09 | 103.9° | 108.4° |
| C08 | C07 | H072 | 108.4° | 109.2° |
| C08 | C07 | H071 | 108.4° | 109.2° |
| C07 | C08 | H081 | 110.9° | 109.6° |
| C07 | C08 | H082 | 110.9° | 109.6° |
| C05 | C04 | C16 | 105.1° | 105.0° |
| C05 | C04 | C02 | 109.8° | 110.3° |
| C05 | C04 | H041 | 109.6° | 110.4° |
| C04 | C05 | H051 | 110.3° | 110.5° |
| C04 | C05 | H052 | 110.3° | 110.5° |
| C16 | C15 | C14 | 113.5° | 107.3° |
| C15 | C16 | C04 | 101.6° | 104.9° |
| C16 | C15 | H151 | 107.4° | 111.6° |
| C15 | C16 | H161 | 107.9° | 110.4° |
| C15 | C14 | N09 | 103.1° | 110.4° |
| C14 | C15 | H151 | 107.4° | 111.4° |
| C15 | C14 | H142 | 111.0° | 109.3° |
| C15 | C14 | H141 | 111.1° | 109.3° |
| C16 | C04 | C02 | 112.8° | 110.3° |
| C16 | C04 | H041 | 109.4° | 110.4° |
| C04 | C16 | H161 | 107.6° | 110.4° |
| C04 | C02 | O03 | 123.2° | 120.0° |
| C04 | C02 | N01 | 116.1° | 120.0° |
| C02 | C04 | H041 | 110.0° | 110.3° |
| C08 | N09 | C14 | 111.5° | 110.2° |
| C08 | N09 | C10 | 103.8° | 111.0° |
| N09 | C08 | H081 | 110.8° | 109.6° |
| N09 | C08 | H082 | 110.9° | 109.7° |
| C11 | C12 | C13 | 60.1° | 60.0° |
| C12 | C11 | C10 | 115.6° | 117.5° |
| C12 | C11 | C13 | 60.4° | 60.0° |
| C12 | C11 | H111 | 118.3° | 117.5° |
| C11 | C12 | H122 | 120.0° | 117.4° |
| C11 | C12 | H121 | 120.0° | 117.5° |
| C12 | C13 | C11 | 59.6° | 60.1° |
| C12 | C13 | H132 | 120.1° | 117.5° |
| C12 | C13 | H131 | 120.1° | 117.5° |
| C13 | C12 | H122 | 120.0° | 117.5° |
| C13 | C12 | H121 | 120.0° | 117.5° |
| C14 | N09 | C10 | 102.0° | 111.0° |
| N09 | C14 | H142 | 111.0° | 109.3° |
| N09 | C14 | H141 | 111.0° | 109.1° |
| N09 | C10 | C11 | 107.1° | 109.5° |
| N09 | C10 | H101 | 110.1° | 109.5° |
| N09 | C10 | H102 | 110.1° | 109.5° |
| O03 | C02 | N01 | 120.8° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C10 | C11 | C13 | 114.2° | 117.5° |
| C11 | C10 | H101 | 110.0° | 109.5° |
| C11 | C10 | H102 | 110.1° | 109.5° |
| C10 | C11 | H111 | 117.7° | 115.6° |
| C11 | C13 | H132 | 120.1° | 117.5° |
| C11 | C13 | H131 | 120.1° | 117.5° |
| C13 | C11 | H111 | 118.1° | 117.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.4° | 115.5° |
| H051 | C05 | H052 | 109.5° | 110.5° |
| H072 | C07 | H071 | 109.5° | 109.2° |
| H081 | C08 | H082 | 109.4° | 109.8° |
| H122 | C12 | H121 | 109.5° | 115.6° |
| H142 | C14 | H141 | 109.5° | 109.3° |
| H011 | N01 | H012 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H211 | 180.0° | 179.1° |
| C21 | C20 | C19 | H201 | 180.0° | 179.4° |
| C20 | C21 | C22 | C17 | 0.3° | 0.6° |
| C21 | C20 | C19 | C18 | 0.2° | 0.6° |
| C20 | C21 | C22 | H221 | 179.7° | 179.5° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.9° |
| C21 | C22 | C17 | H221 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.1° | 0.0° |
| C21 | C22 | C17 | C16 | 179.5° | 179.7° |
| C22 | C21 | C20 | H201 | 179.9° | 179.7° |
| C20 | C19 | C18 | H191 | 180.0° | 179.4° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C19 | C18 | H181 | 179.6° | 179.9° |
| C22 | C17 | C18 | C19 | 0.2° | 0.3° |
| C22 | C17 | C18 | C16 | 179.6° | 179.6° |
| C22 | C17 | C16 | C15 | 24.4° | 59.6° |
| C22 | C17 | C16 | C04 | 94.0° | 55.8° |
| C17 | C22 | C21 | H211 | 179.7° | 179.7° |
| C22 | C17 | C16 | H161 | 143.3° | 178.1° |
| C22 | C17 | C18 | H181 | 179.8° | 179.7° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.9° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 155.2° | 120.0° |
| C18 | C17 | C16 | C04 | 86.4° | 124.6° |
| C18 | C17 | C22 | H221 | 179.9° | 179.9° |
| C18 | C17 | C16 | H161 | 36.3° | 2.3° |
| C17 | C18 | C19 | H191 | 179.6° | 179.4° |
| C17 | C16 | C15 | N06 | 91.3° | 93.6° |
| C17 | C16 | C04 | C05 | 87.8° | 117.7° |
| C17 | C16 | C15 | C04 | 127.9° | 118.8° |
| C17 | C16 | C15 | H161 | 119.0° | 122.3° |
| C17 | C16 | C15 | C14 | 141.4° | 149.7° |
| C17 | C16 | C04 | H161 | 122.8° | 122.2° |
| C17 | C16 | C04 | C02 | 152.6° | 123.4° |
| C17 | C16 | C15 | H151 | 22.8° | 27.4° |
| C16 | C17 | C22 | H221 | 0.5° | 0.3° |
| C17 | C16 | C04 | H041 | 29.8° | 1.2° |
| C16 | C17 | C18 | H181 | 0.1° | 0.1° |
| C07 | N06 | C05 | C15 | 134.7° | 125.1° |
| N06 | C07 | C08 | H072 | 120.6° | 120.3° |
| N06 | C07 | C08 | H071 | 120.6° | 120.3° |
| C07 | N06 | C05 | C04 | 135.7° | 165.4° |
| C07 | N06 | C15 | C16 | 159.5° | 165.6° |
| C07 | N06 | C15 | C14 | 33.6° | 51.1° |
| N06 | C07 | C08 | N09 | 53.6° | 57.7° |
| C07 | N06 | C15 | H151 | 86.4° | 73.8° |
| C07 | N06 | C05 | H051 | 104.8° | 46.8° |
| C07 | N06 | C05 | H052 | 16.2° | 75.9° |
| N06 | C07 | H072 | H071 | 118.2° | 119.3° |
| N06 | C07 | C08 | H081 | 65.5° | 62.0° |
| N06 | C07 | C08 | H082 | 172.8° | 177.4° |
| C05 | N06 | C07 | C08 | 93.9° | 66.5° |
| N06 | C05 | C04 | H051 | 119.5° | 118.6° |
| N06 | C05 | C04 | H052 | 119.5° | 118.8° |
| C05 | N06 | C15 | C16 | 24.0° | 41.0° |
| C05 | N06 | C15 | C14 | 101.9° | 73.6° |
| N06 | C05 | C04 | C16 | 22.1° | 23.3° |
| N06 | C05 | C04 | C02 | 99.5° | 142.2° |
| C05 | N06 | C15 | H151 | 138.1° | 161.6° |
| N06 | C05 | C04 | H041 | 139.6° | 95.6° |
| N06 | C05 | H051 | H052 | 121.5° | 122.8° |
| C05 | N06 | C07 | H072 | 26.7° | 173.2° |
| C05 | N06 | C07 | H071 | 145.5° | 53.9° |
| C15 | N06 | C07 | C08 | 36.7° | 53.6° |
| C15 | N06 | C05 | C04 | 1.0° | 40.4° |
| N06 | C15 | C16 | C14 | 127.3° | 116.7° |
| N06 | C15 | C16 | H151 | 114.1° | 121.0° |
| N06 | C15 | C14 | H151 | 119.9° | 125.3° |
| N06 | C15 | C16 | C04 | 36.7° | 25.2° |
| N06 | C15 | C14 | N09 | 46.7° | 53.8° |
| C15 | N06 | C05 | H051 | 120.5° | 78.3° |
| C15 | N06 | C05 | H052 | 118.5° | 159.0° |
| C15 | N06 | C07 | H072 | 157.3° | 66.8° |
| C15 | N06 | C07 | H071 | 83.9° | 173.9° |
| N06 | C15 | C14 | H142 | 165.7° | 174.1° |
| N06 | C15 | C14 | H141 | 72.2° | 66.3° |
| N06 | C15 | C16 | H161 | 149.7° | 144.1° |
| C07 | C08 | N09 | H081 | 119.1° | 119.6° |
| C07 | C08 | N09 | H082 | 119.1° | 119.7° |
| C07 | C08 | N09 | C14 | 75.5° | 62.1° |
| C07 | C08 | N09 | C10 | 175.4° | 174.5° |
| C08 | C07 | H072 | H071 | 118.1° | 119.3° |
| C07 | C08 | H081 | H082 | 122.6° | 120.5° |
| C05 | C04 | C16 | C15 | 36.1° | 1.1° |
| C05 | C04 | C16 | C02 | 119.6° | 118.9° |
| C05 | C04 | C16 | H041 | 117.6° | 119.0° |
| C05 | C04 | C02 | H041 | 120.7° | 122.2° |
| C05 | C04 | C02 | O03 | 1.0° | 117.1° |
| C05 | C04 | C02 | N01 | 178.6° | 62.9° |
| C04 | C05 | H051 | H052 | 121.5° | 122.6° |
| C05 | C04 | C16 | H161 | 149.3° | 120.0° |
| C16 | C15 | C14 | H151 | 118.6° | 122.3° |
| C15 | C16 | C04 | H161 | 113.2° | 118.9° |
| C15 | C16 | C04 | C02 | 83.5° | 117.8° |
| C16 | C15 | C14 | N09 | 168.3° | 166.1° |
| C15 | C16 | C04 | H041 | 153.8° | 120.1° |
| C16 | C15 | C14 | H142 | 72.8° | 73.6° |
| C16 | C15 | C14 | H141 | 49.3° | 46.0° |
| C14 | C15 | C16 | C04 | 90.6° | 91.6° |
| C15 | C14 | N09 | C08 | 70.7° | 61.0° |
| C15 | C14 | N09 | H142 | 118.9° | 120.3° |
| C15 | C14 | N09 | H141 | 119.0° | 120.1° |
| C15 | C14 | N09 | C10 | 179.1° | 175.7° |
| C15 | C14 | H142 | H141 | 123.0° | 119.6° |
| C14 | C15 | C16 | H161 | 22.4° | 27.4° |
| C16 | C04 | C02 | H041 | 122.5° | 122.2° |
| C16 | C04 | C02 | O03 | 117.9° | 1.5° |
| C16 | C04 | C02 | N01 | 61.8° | 178.5° |
| C04 | C16 | C15 | H151 | 150.8° | 146.2° |
| C16 | C04 | C05 | H051 | 97.4° | 95.3° |
| C16 | C04 | C05 | H052 | 141.6° | 142.1° |
| C04 | C02 | O03 | N01 | 179.7° | 180.0° |
| C02 | C04 | C05 | H051 | 141.0° | 23.6° |
| C02 | C04 | C05 | H052 | 20.0° | 99.0° |
| C02 | C04 | C16 | H161 | 29.7° | 1.2° |
| C04 | C02 | N01 | H011 | 179.7° | 180.0° |
| C04 | C02 | N01 | H012 | 0.3° | 0.1° |
| C08 | N09 | C14 | C10 | 110.2° | 123.3° |
| C08 | N09 | C10 | C11 | 99.1° | 66.0° |
| C08 | N09 | C10 | H101 | 141.2° | 54.0° |
| C08 | N09 | C10 | H102 | 20.5° | 174.0° |
| N09 | C08 | C07 | H072 | 174.2° | 62.7° |
| N09 | C08 | C07 | H071 | 67.0° | 178.0° |
| N09 | C08 | H081 | H082 | 122.6° | 120.6° |
| C08 | N09 | C14 | H142 | 170.3° | 178.7° |
| C08 | N09 | C14 | H141 | 48.3° | 59.1° |
| C11 | C12 | C13 | H122 | 109.5° | 107.4° |
| C11 | C12 | C13 | H121 | 109.5° | 107.5° |
| C12 | C11 | C10 | N09 | 43.2° | 116.4° |
| C12 | C11 | C10 | C13 | 67.3° | 68.6° |
| C12 | C11 | C10 | H111 | 147.6° | 145.7° |
| C12 | C11 | C13 | H111 | 108.3° | 107.5° |
| C12 | C11 | C10 | H101 | 76.5° | 123.6° |
| C12 | C11 | C10 | H102 | 162.8° | 3.6° |
| C11 | C12 | C13 | H132 | 109.3° | 107.5° |
| C11 | C12 | C13 | H131 | 109.4° | 107.6° |
| C11 | C12 | H122 | H121 | 144.7° | 145.7° |
| C12 | C13 | H132 | H131 | 145.0° | 145.6° |
| C13 | C12 | H122 | H121 | 144.7° | 145.8° |
| C14 | N09 | C10 | C11 | 144.9° | 171.1° |
| C14 | N09 | C10 | H101 | 25.2° | 68.9° |
| C14 | N09 | C10 | H102 | 95.5° | 51.1° |
| N09 | C14 | C15 | H151 | 73.2° | 71.6° |
| C14 | N09 | C08 | H081 | 43.6° | 57.6° |
| C14 | N09 | C08 | H082 | 165.4° | 178.2° |
| N09 | C14 | H142 | H141 | 123.0° | 119.4° |
| N09 | C10 | C11 | H101 | 119.6° | 120.0° |
| N09 | C10 | C11 | H102 | 119.6° | 120.0° |
| N09 | C10 | C11 | C13 | 110.5° | 175.0° |
| N09 | C10 | H101 | H102 | 121.1° | 120.0° |
| C10 | N09 | C08 | H081 | 65.5° | 65.8° |
| C10 | N09 | C08 | H082 | 56.2° | 54.8° |
| N09 | C10 | C11 | H111 | 104.4° | 29.3° |
| C10 | N09 | C14 | H142 | 60.1° | 55.3° |
| C10 | N09 | C14 | H141 | 62.0° | 64.2° |
| O03 | C02 | C04 | H041 | 119.6° | 120.6° |
| O03 | C02 | N01 | H011 | 0.0° | 0.0° |
| O03 | C02 | N01 | H012 | 180.0° | 180.0° |
| N01 | C02 | C04 | H041 | 60.7° | 59.4° |
| C02 | N01 | H011 | H012 | 180.0° | 179.9° |
| C10 | C11 | C13 | H111 | 145.0° | 145.0° |
| C11 | C10 | H101 | H102 | 121.1° | 120.0° |
| C10 | C11 | C13 | H132 | 143.9° | 0.0° |
| C10 | C11 | C13 | H131 | 2.6° | 145.0° |
| C10 | C11 | C12 | H122 | 146.0° | 0.0° |
| C10 | C11 | C12 | H121 | 4.9° | 145.0° |
| C13 | C11 | C10 | H101 | 9.2° | 55.0° |
| C13 | C11 | C10 | H102 | 129.9° | 65.0° |
| C11 | C13 | H132 | H131 | 145.0° | 145.7° |
| H101 | C10 | C11 | H111 | 136.0° | 90.7° |
| H102 | C10 | C11 | H111 | 15.2° | 149.3° |
| H132 | C13 | C11 | H111 | 1.1° | 145.0° |
| H132 | C13 | C12 | H122 | 0.1° | 0.1° |
| H132 | C13 | C12 | H121 | 141.2° | 145.0° |
| H131 | C13 | C11 | H111 | 142.3° | 0.0° |
| H131 | C13 | C12 | H122 | 141.2° | 145.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.1° |
| H151 | C15 | C14 | H142 | 45.8° | 48.8° |
| H151 | C15 | C14 | H141 | 167.9° | 168.4° |
| H151 | C15 | C16 | H161 | 96.2° | 94.8° |
| H201 | C20 | C21 | H211 | 0.1° | 0.6° |
| H201 | C20 | C19 | H191 | 0.2° | 0.6° |
| H211 | C21 | C22 | H221 | 0.4° | 0.4° |
| H041 | C04 | C05 | H051 | 20.1° | 145.8° |
| H041 | C04 | C05 | H052 | 100.9° | 23.2° |
| H041 | C04 | C16 | H161 | 93.0° | 121.0° |
| H072 | C07 | C08 | H081 | 55.1° | 177.7° |
| H072 | C07 | C08 | H082 | 66.7° | 57.1° |
| H071 | C07 | C08 | H081 | 173.9° | 58.4° |
| H071 | C07 | C08 | H082 | 52.1° | 62.2° |
| H111 | C11 | C12 | H122 | 1.4° | 145.0° |
| H111 | C11 | C12 | H121 | 142.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.4° | 0.5° |
