A1AA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | O03 | doub | 1.22Å | 1.22Å | |
| C02 | C04 | sing | 1.47Å | 1.50Å | |
| C02 | N01 | sing | 1.35Å | 1.39Å | |
| C04 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.44Å | |
| C15 | N10 | sing | 1.47Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | 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 | |
| C11 | H112 | 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 | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 119.6° | 120.4° |
| C06 | C05 | C04 | 120.9° | 119.9° |
| C06 | C05 | H051 | 119.5° | 120.1° |
| C05 | C06 | H061 | 120.2° | 119.8° |
| C06 | C07 | C08 | 120.5° | 120.4° |
| C07 | C06 | H061 | 120.2° | 119.8° |
| C06 | C07 | H071 | 119.7° | 119.8° |
| C05 | C04 | C02 | 117.2° | 120.2° |
| C05 | C04 | C09 | 119.4° | 119.6° |
| C04 | C05 | H051 | 119.5° | 120.0° |
| C07 | C08 | C09 | 120.4° | 120.0° |
| C08 | C07 | H071 | 119.7° | 119.8° |
| C07 | C08 | H081 | 119.8° | 120.0° |
| O03 | C02 | C04 | 122.5° | 120.0° |
| O03 | C02 | N01 | 117.9° | 120.0° |
| C04 | C02 | N01 | 119.6° | 119.9° |
| C02 | C04 | C09 | 123.5° | 120.2° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.1° |
| C04 | C09 | C08 | 119.2° | 119.7° |
| C04 | C09 | N10 | 118.3° | 120.2° |
| C08 | C09 | N10 | 122.5° | 120.1° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C09 | N10 | C15 | 115.1° | 111.0° |
| C09 | N10 | C11 | 119.0° | 111.0° |
| N10 | C15 | C14 | 116.8° | 109.5° |
| C15 | N10 | C11 | 111.3° | 111.2° |
| N10 | C15 | H151 | 107.6° | 109.4° |
| N10 | C15 | H152 | 107.6° | 109.4° |
| C15 | C14 | C13 | 111.8° | 109.3° |
| C14 | C15 | H151 | 107.6° | 109.5° |
| C14 | C15 | H152 | 107.6° | 109.5° |
| C15 | C14 | H142 | 108.9° | 109.5° |
| C15 | C14 | H141 | 108.9° | 109.5° |
| N10 | C11 | C12 | 115.9° | 109.5° |
| N10 | C11 | H112 | 107.8° | 109.5° |
| N10 | C11 | H111 | 107.8° | 109.5° |
| C14 | C13 | C12 | 111.2° | 109.1° |
| C14 | C13 | H132 | 109.0° | 109.5° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C13 | C14 | H142 | 108.9° | 109.5° |
| C13 | C14 | H141 | 108.9° | 109.5° |
| C13 | C12 | C11 | 110.9° | 109.3° |
| C12 | C13 | H132 | 109.1° | 109.6° |
| C12 | C13 | H131 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.1° | 109.5° |
| C13 | C12 | H121 | 109.1° | 109.5° |
| C12 | C11 | H112 | 107.9° | 109.4° |
| C12 | C11 | H111 | 107.8° | 109.4° |
| C11 | C12 | H122 | 109.1° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.6° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.0° | 0.0° |
| C06 | C05 | C04 | C02 | 179.3° | 180.0° |
| C06 | C05 | C04 | C09 | 0.2° | 0.2° |
| C05 | C06 | C07 | H071 | 179.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.3° | 0.3° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C07 | C08 | H081 | 178.7° | 180.0° |
| C05 | C04 | C02 | O03 | 139.6° | 179.7° |
| C05 | C04 | C02 | C09 | 179.0° | 179.7° |
| C05 | C04 | C02 | N01 | 41.3° | 0.2° |
| C05 | C04 | C09 | C08 | 0.1° | 0.6° |
| C05 | C04 | C09 | N10 | 179.5° | 179.8° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C07 | C08 | C09 | C04 | 0.8° | 0.6° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | N10 | 179.8° | 179.7° |
| C08 | C07 | C06 | H061 | 179.0° | 180.0° |
| O03 | C02 | C04 | N01 | 179.0° | 180.0° |
| O03 | C02 | C04 | C09 | 41.4° | 0.0° |
| O03 | C02 | N01 | H012 | 0.0° | 0.0° |
| O03 | C02 | N01 | H011 | 180.0° | 179.9° |
| C02 | C04 | C09 | C08 | 178.9° | 179.7° |
| C02 | C04 | C09 | N10 | 0.5° | 0.0° |
| C02 | C04 | C05 | H051 | 0.7° | 0.0° |
| C04 | C02 | N01 | H012 | 179.1° | 180.0° |
| C04 | C02 | N01 | H011 | 0.9° | 0.1° |
| N01 | C02 | C04 | C09 | 137.7° | 180.0° |
| C02 | N01 | H012 | H011 | 180.0° | 179.9° |
| C04 | C09 | C08 | N10 | 179.4° | 179.7° |
| C04 | C09 | N10 | C15 | 134.4° | 120.0° |
| C04 | C09 | N10 | C11 | 89.6° | 115.8° |
| C09 | C04 | C05 | H051 | 179.8° | 179.7° |
| C04 | C09 | C08 | H081 | 179.2° | 179.7° |
| C08 | C09 | N10 | C15 | 46.2° | 60.3° |
| C08 | C09 | N10 | C11 | 89.8° | 63.9° |
| C09 | C08 | C07 | H071 | 178.7° | 179.7° |
| C09 | N10 | C15 | C11 | 139.3° | 124.1° |
| C09 | N10 | C15 | C14 | 169.0° | 174.2° |
| C09 | N10 | C11 | C12 | 178.4° | 174.2° |
| C09 | N10 | C15 | H151 | 69.9° | 54.2° |
| C09 | N10 | C15 | H152 | 48.0° | 65.8° |
| N10 | C09 | C08 | H081 | 0.2° | 0.1° |
| C09 | N10 | C11 | H112 | 57.5° | 65.8° |
| C09 | N10 | C11 | H111 | 60.6° | 54.2° |
| N10 | C15 | C14 | H151 | 121.1° | 120.0° |
| N10 | C15 | C14 | H152 | 121.1° | 120.0° |
| N10 | C15 | C14 | C13 | 4.9° | 59.2° |
| C15 | N10 | C11 | C12 | 44.1° | 61.8° |
| N10 | C15 | H151 | H152 | 116.7° | 120.0° |
| C15 | N10 | C11 | H112 | 165.0° | 58.3° |
| C15 | N10 | C11 | H111 | 76.9° | 178.2° |
| N10 | C15 | C14 | H142 | 125.3° | 60.8° |
| N10 | C15 | C14 | H141 | 115.4° | 179.1° |
| C14 | C15 | N10 | C11 | 51.7° | 61.8° |
| C15 | C14 | C13 | H142 | 120.4° | 120.0° |
| C15 | C14 | C13 | H141 | 120.4° | 119.9° |
| C15 | C14 | C13 | C12 | 47.7° | 57.7° |
| C15 | C14 | C13 | H132 | 168.0° | 177.6° |
| C15 | C14 | C13 | H131 | 72.5° | 62.2° |
| C14 | C15 | H151 | H152 | 116.7° | 120.0° |
| C15 | C14 | H142 | H141 | 119.0° | 120.0° |
| N10 | C11 | C12 | C13 | 7.4° | 59.2° |
| N10 | C11 | C12 | H112 | 121.0° | 120.0° |
| N10 | C11 | C12 | H111 | 120.9° | 120.0° |
| C11 | N10 | C15 | H151 | 69.3° | 178.2° |
| C11 | N10 | C15 | H152 | 172.8° | 58.3° |
| N10 | C11 | H112 | H111 | 117.1° | 120.0° |
| N10 | C11 | C12 | H122 | 112.8° | 179.1° |
| N10 | C11 | C12 | H121 | 127.6° | 60.7° |
| C14 | C13 | C12 | H132 | 120.3° | 119.9° |
| C14 | C13 | C12 | H131 | 120.3° | 119.9° |
| C14 | C13 | C12 | C11 | 54.1° | 57.6° |
| C14 | C13 | H132 | H131 | 119.2° | 120.1° |
| C13 | C14 | C15 | H151 | 116.1° | 179.2° |
| C13 | C14 | C15 | H152 | 126.0° | 60.8° |
| C14 | C13 | C12 | H122 | 66.1° | 177.5° |
| C14 | C13 | C12 | H121 | 174.3° | 62.3° |
| C13 | C14 | H142 | H141 | 118.9° | 120.1° |
| C13 | C12 | C11 | H122 | 120.2° | 119.9° |
| C13 | C12 | C11 | H121 | 120.2° | 119.9° |
| C12 | C13 | H132 | H131 | 119.2° | 120.2° |
| C13 | C12 | C11 | H112 | 113.6° | 60.9° |
| C13 | C12 | C11 | H111 | 128.3° | 179.2° |
| C13 | C12 | H122 | H121 | 119.4° | 120.1° |
| C12 | C13 | C14 | H142 | 72.6° | 62.3° |
| C12 | C13 | C14 | H141 | 168.1° | 177.6° |
| C11 | C12 | C13 | H132 | 174.3° | 177.6° |
| C11 | C12 | C13 | H131 | 66.2° | 62.3° |
| C12 | C11 | H112 | H111 | 117.0° | 119.9° |
| C11 | C12 | H122 | H121 | 119.3° | 120.1° |
| H132 | C13 | C12 | H122 | 54.1° | 62.5° |
| H132 | C13 | C12 | H121 | 65.5° | 57.6° |
| H132 | C13 | C14 | H142 | 47.7° | 57.6° |
| H132 | C13 | C14 | H141 | 71.6° | 62.5° |
| H131 | C13 | C12 | H122 | 173.6° | 57.6° |
| H131 | C13 | C12 | H121 | 54.0° | 177.8° |
| H131 | C13 | C14 | H142 | 167.1° | 177.8° |
| H131 | C13 | C14 | H141 | 47.8° | 57.7° |
| H151 | C15 | C14 | H142 | 4.2° | 59.2° |
| H151 | C15 | C14 | H141 | 123.5° | 60.9° |
| H152 | C15 | C14 | H142 | 113.7° | 179.2° |
| H152 | C15 | C14 | H141 | 5.7° | 59.1° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H061 | C06 | C07 | H071 | 1.0° | 0.0° |
| H071 | C07 | C08 | H081 | 1.3° | 0.1° |
| H112 | C11 | C12 | H122 | 126.2° | 59.0° |
| H112 | C11 | C12 | H121 | 6.6° | 179.2° |
| H111 | C11 | C12 | H122 | 8.1° | 60.9° |
| H111 | C11 | C12 | H121 | 111.5° | 59.3° |
