A1MES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.47Å | |
| C13 | N11 | sing | 1.46Å | 1.48Å | |
| N11 | C07 | sing | 1.35Å | 1.43Å | |
| C07 | C02 | sing | 1.48Å | 1.52Å | |
| C07 | O12 | doub | 1.22Å | 1.22Å | |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| O10 | C08 | doub | 1.21Å | 1.24Å | |
| C02 | C03 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C08 | sing | 1.48Å | 1.53Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | O09 | sing | 1.35Å | 1.28Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 119.6° | 109.4° |
| C23 | C22 | H222 | 106.9° | 109.5° |
| C23 | C22 | H221 | 106.9° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.4° |
| C22 | C21 | C20 | 118.8° | 109.5° |
| C22 | C21 | H212 | 107.1° | 109.5° |
| C22 | C21 | H211 | 107.1° | 109.4° |
| C21 | C22 | H222 | 106.9° | 109.5° |
| C21 | C22 | H221 | 106.9° | 109.5° |
| C21 | C20 | C19 | 109.1° | 109.5° |
| C21 | C20 | H202 | 109.6° | 109.5° |
| C21 | C20 | H201 | 109.6° | 109.5° |
| C20 | C21 | H212 | 107.1° | 109.5° |
| C20 | C21 | H211 | 107.1° | 109.5° |
| C20 | C19 | C18 | 116.8° | 109.5° |
| C20 | C19 | H192 | 107.6° | 109.5° |
| C20 | C19 | H191 | 107.6° | 109.5° |
| C19 | C20 | H202 | 109.6° | 109.5° |
| C19 | C20 | H201 | 109.6° | 109.4° |
| C19 | C18 | C17 | 115.0° | 109.5° |
| C19 | C18 | H182 | 108.1° | 109.5° |
| C19 | C18 | H181 | 108.0° | 109.5° |
| C18 | C19 | H192 | 107.6° | 109.5° |
| C18 | C19 | H191 | 107.6° | 109.4° |
| C18 | C17 | C16 | 112.7° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.4° |
| C18 | C17 | H171 | 108.7° | 109.4° |
| C17 | C18 | H182 | 108.1° | 109.4° |
| C17 | C18 | H181 | 108.1° | 109.4° |
| C17 | C16 | C15 | 103.4° | 109.4° |
| C17 | C16 | H162 | 111.0° | 109.4° |
| C17 | C16 | H161 | 111.0° | 109.5° |
| C16 | C17 | H172 | 108.6° | 109.5° |
| C16 | C17 | H171 | 108.7° | 109.5° |
| C16 | C15 | C14 | 113.8° | 109.5° |
| C16 | C15 | H152 | 108.4° | 109.4° |
| C16 | C15 | H151 | 108.4° | 109.5° |
| C15 | C16 | H162 | 111.0° | 109.5° |
| C15 | C16 | H161 | 111.0° | 109.5° |
| C15 | C14 | C13 | 104.5° | 109.5° |
| C15 | C14 | H142 | 110.7° | 109.4° |
| C15 | C14 | H141 | 110.7° | 109.5° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| C14 | C15 | H151 | 108.4° | 109.5° |
| C14 | C13 | N11 | 114.1° | 109.5° |
| C14 | C13 | H132 | 108.3° | 109.5° |
| C14 | C13 | H131 | 108.3° | 109.4° |
| C13 | C14 | H142 | 110.7° | 109.5° |
| C13 | C14 | H141 | 110.7° | 109.5° |
| C13 | N11 | C07 | 121.9° | 120.1° |
| C13 | N11 | H111 | 119.0° | 120.0° |
| N11 | C13 | H132 | 108.3° | 109.5° |
| N11 | C13 | H131 | 108.3° | 109.5° |
| N11 | C07 | C02 | 113.5° | 120.0° |
| N11 | C07 | O12 | 125.4° | 120.0° |
| C07 | N11 | H111 | 119.0° | 120.0° |
| C02 | C07 | O12 | 121.0° | 120.0° |
| C07 | C02 | C01 | 115.6° | 120.2° |
| C07 | C02 | C03 | 123.8° | 120.2° |
| C02 | C01 | C06 | 118.9° | 120.0° |
| C01 | C02 | C03 | 120.6° | 119.6° |
| C02 | C01 | H011 | 120.5° | 120.0° |
| C01 | C06 | C05 | 120.5° | 120.4° |
| C06 | C01 | H011 | 120.6° | 120.0° |
| C01 | C06 | H061 | 119.8° | 119.8° |
| O10 | C08 | C03 | 116.6° | 120.0° |
| O10 | C08 | O09 | 117.9° | 120.0° |
| C02 | C03 | C08 | 125.5° | 120.2° |
| C02 | C03 | C04 | 120.1° | 119.6° |
| C06 | C05 | C04 | 120.3° | 120.4° |
| C06 | C05 | H051 | 119.8° | 119.8° |
| C05 | C06 | H061 | 119.7° | 119.8° |
| C08 | C03 | C04 | 114.3° | 120.2° |
| C03 | C08 | O09 | 125.4° | 120.0° |
| C03 | C04 | C05 | 119.5° | 120.0° |
| C03 | C04 | H041 | 120.3° | 120.0° |
| C05 | C04 | H041 | 120.2° | 120.0° |
| C04 | C05 | H051 | 119.9° | 119.8° |
| C08 | O09 | H1 | 109.5° | 117.0° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.4° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.4° | 109.5° |
| H233 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H222 | 121.4° | 120.0° |
| C23 | C22 | C21 | H221 | 121.4° | 120.0° |
| C23 | C22 | C21 | C20 | 41.9° | 180.0° |
| C23 | C22 | C21 | H212 | 163.2° | 60.0° |
| C23 | C22 | C21 | H211 | 79.4° | 60.0° |
| C23 | C22 | H222 | H221 | 115.4° | 120.0° |
| C22 | C23 | H233 | H231 | 120.0° | 120.1° |
| C22 | C23 | H233 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C21 | C20 | H212 | 121.3° | 120.0° |
| C22 | C21 | C20 | H211 | 121.3° | 119.9° |
| C22 | C21 | C20 | C19 | 104.7° | 180.0° |
| C22 | C21 | C20 | H202 | 135.4° | 60.0° |
| C22 | C21 | C20 | H201 | 15.3° | 60.1° |
| C22 | C21 | H212 | H211 | 115.7° | 120.0° |
| C21 | C22 | H222 | H221 | 115.4° | 120.0° |
| C21 | C22 | C23 | H233 | 180.0° | 60.0° |
| C21 | C22 | C23 | H231 | 60.0° | 60.0° |
| C21 | C22 | C23 | H232 | 60.0° | 180.0° |
| C21 | C20 | C19 | H202 | 119.9° | 120.0° |
| C21 | C20 | C19 | H201 | 119.9° | 120.0° |
| C21 | C20 | C19 | C18 | 157.1° | 180.0° |
| C21 | C20 | C19 | H192 | 81.8° | 60.0° |
| C21 | C20 | C19 | H191 | 36.1° | 60.0° |
| C21 | C20 | H202 | H201 | 120.2° | 120.0° |
| C20 | C21 | H212 | H211 | 115.8° | 120.0° |
| C20 | C21 | C22 | H222 | 79.5° | 60.0° |
| C20 | C21 | C22 | H221 | 163.3° | 60.0° |
| C20 | C19 | C18 | H192 | 121.0° | 120.0° |
| C20 | C19 | C18 | H191 | 121.1° | 120.0° |
| C20 | C19 | C18 | C17 | 79.3° | 180.0° |
| C20 | C19 | C18 | H182 | 159.9° | 60.0° |
| C20 | C19 | C18 | H181 | 41.5° | 60.1° |
| C20 | C19 | H192 | H191 | 116.7° | 120.0° |
| C19 | C20 | H202 | H201 | 120.2° | 119.9° |
| C19 | C20 | C21 | H212 | 16.7° | 60.0° |
| C19 | C20 | C21 | H211 | 134.0° | 60.1° |
| C19 | C18 | C17 | H182 | 120.8° | 120.1° |
| C19 | C18 | C17 | H181 | 120.8° | 120.0° |
| C19 | C18 | C17 | C16 | 154.5° | 180.0° |
| C19 | C18 | C17 | H172 | 85.0° | 59.9° |
| C19 | C18 | C17 | H171 | 34.0° | 60.0° |
| C19 | C18 | H182 | H181 | 117.5° | 120.0° |
| C18 | C19 | H192 | H191 | 116.7° | 119.9° |
| C18 | C19 | C20 | H202 | 37.2° | 60.0° |
| C18 | C19 | C20 | H201 | 82.9° | 60.0° |
| C18 | C17 | C16 | H172 | 120.5° | 120.0° |
| C18 | C17 | C16 | H171 | 120.5° | 120.0° |
| C18 | C17 | C16 | C15 | 168.8° | 180.0° |
| C18 | C17 | C16 | H162 | 49.8° | 60.0° |
| C18 | C17 | C16 | H161 | 72.1° | 60.0° |
| C18 | C17 | H172 | H171 | 118.5° | 119.9° |
| C17 | C18 | H182 | H181 | 117.5° | 119.9° |
| C17 | C18 | C19 | H192 | 41.7° | 60.0° |
| C17 | C18 | C19 | H191 | 159.6° | 60.0° |
| C17 | C16 | C15 | H162 | 119.0° | 119.9° |
| C17 | C16 | C15 | H161 | 119.0° | 120.0° |
| C17 | C16 | C15 | C14 | 175.7° | 180.0° |
| C17 | C16 | C15 | H152 | 55.1° | 60.0° |
| C17 | C16 | C15 | H151 | 63.6° | 59.9° |
| C17 | C16 | H162 | H161 | 122.8° | 120.0° |
| C16 | C17 | H172 | H171 | 118.5° | 120.1° |
| C16 | C17 | C18 | H182 | 33.7° | 60.0° |
| C16 | C17 | C18 | H181 | 84.7° | 60.0° |
| C16 | C15 | C14 | H152 | 120.6° | 119.9° |
| C16 | C15 | C14 | H151 | 120.6° | 120.0° |
| C16 | C15 | C14 | C13 | 171.0° | 180.0° |
| C16 | C15 | C14 | H142 | 69.7° | 60.0° |
| C16 | C15 | C14 | H141 | 51.8° | 59.9° |
| C16 | C15 | H152 | H151 | 118.0° | 120.0° |
| C15 | C16 | H162 | H161 | 122.8° | 120.1° |
| C15 | C16 | C17 | H172 | 70.7° | 60.1° |
| C15 | C16 | C17 | H171 | 48.3° | 60.0° |
| C15 | C14 | C13 | H142 | 119.2° | 120.0° |
| C15 | C14 | C13 | H141 | 119.2° | 120.0° |
| C15 | C14 | C13 | N11 | 168.3° | 180.0° |
| C15 | C14 | C13 | H132 | 47.6° | 60.0° |
| C15 | C14 | C13 | H131 | 71.0° | 60.0° |
| C15 | C14 | H142 | H141 | 122.3° | 120.0° |
| C14 | C15 | H152 | H151 | 118.0° | 120.0° |
| C14 | C15 | C16 | H162 | 65.2° | 60.1° |
| C14 | C15 | C16 | H161 | 56.7° | 60.0° |
| C14 | C13 | N11 | H132 | 120.7° | 120.0° |
| C14 | C13 | N11 | H131 | 120.7° | 120.0° |
| C14 | C13 | N11 | C07 | 100.1° | 180.0° |
| C14 | C13 | N11 | H111 | 79.9° | 0.0° |
| C14 | C13 | H132 | H131 | 117.9° | 120.0° |
| C13 | C14 | H142 | H141 | 122.3° | 120.0° |
| C13 | C14 | C15 | H152 | 50.4° | 60.0° |
| C13 | C14 | C15 | H151 | 68.3° | 60.0° |
| C13 | N11 | C07 | H111 | 180.0° | 179.9° |
| C13 | N11 | C07 | C02 | 178.3° | 180.0° |
| C13 | N11 | C07 | O12 | 2.9° | 0.1° |
| N11 | C13 | H132 | H131 | 117.8° | 120.0° |
| N11 | C13 | C14 | H142 | 72.5° | 60.0° |
| N11 | C13 | C14 | H141 | 49.1° | 60.0° |
| N11 | C07 | C02 | O12 | 178.9° | 180.0° |
| N11 | C07 | C02 | C01 | 39.7° | 6.2° |
| N11 | C07 | C02 | C03 | 143.3° | 173.7° |
| C07 | N11 | C13 | H132 | 139.2° | 60.0° |
| C07 | N11 | C13 | H131 | 20.6° | 60.0° |
| C07 | C02 | C01 | C03 | 177.1° | 180.0° |
| C07 | C02 | C01 | C06 | 180.0° | 180.0° |
| C07 | C02 | C03 | C08 | 2.1° | 0.0° |
| C07 | C02 | C03 | C04 | 177.7° | 180.0° |
| C07 | C02 | C01 | H011 | 0.0° | 0.2° |
| C02 | C07 | N11 | H111 | 1.7° | 0.0° |
| O12 | C07 | C02 | C01 | 139.2° | 173.8° |
| O12 | C07 | C02 | C03 | 37.8° | 6.2° |
| O12 | C07 | N11 | H111 | 177.1° | 180.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 3.6° | 0.0° |
| C01 | C02 | C03 | C08 | 178.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C02 | C01 | C06 | H061 | 176.4° | 180.0° |
| C06 | C01 | C02 | C03 | 2.9° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 2.3° | 0.0° |
| C01 | C06 | C05 | H051 | 177.7° | 180.0° |
| O10 | C08 | C03 | C02 | 41.2° | 55.0° |
| O10 | C08 | C03 | O09 | 174.7° | 180.0° |
| O10 | C08 | C03 | C04 | 139.0° | 125.0° |
| O10 | C08 | O09 | H1 | 0.0° | 0.0° |
| C02 | C03 | C08 | C04 | 179.8° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C02 | C03 | C08 | O09 | 144.1° | 125.0° |
| C03 | C02 | C01 | H011 | 177.1° | 179.8° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C05 | C06 | C01 | H011 | 176.4° | 179.8° |
| C06 | C05 | C04 | H041 | 179.8° | 179.9° |
| C08 | C03 | C04 | C05 | 179.7° | 180.0° |
| C08 | C03 | C04 | H041 | 0.3° | 0.1° |
| C03 | C08 | O09 | H1 | 174.7° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C08 | O09 | 35.7° | 55.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C05 | C06 | H061 | 177.7° | 180.0° |
| H011 | C01 | C06 | H061 | 3.6° | 0.2° |
| H041 | C04 | C05 | H051 | 0.2° | 0.1° |
| H051 | C05 | C06 | H061 | 2.3° | 0.0° |
| H111 | N11 | C13 | H132 | 40.8° | 120.0° |
| H111 | N11 | C13 | H131 | 159.4° | 120.0° |
| H132 | C13 | C14 | H142 | 166.8° | 180.0° |
| H132 | C13 | C14 | H141 | 71.6° | 60.0° |
| H131 | C13 | C14 | H142 | 48.2° | 60.0° |
| H131 | C13 | C14 | H141 | 169.8° | 180.0° |
| H142 | C14 | C15 | H152 | 169.6° | 180.0° |
| H142 | C14 | C15 | H151 | 50.9° | 60.0° |
| H141 | C14 | C15 | H152 | 68.8° | 60.0° |
| H141 | C14 | C15 | H151 | 172.5° | 180.0° |
| H152 | C15 | C16 | H162 | 174.2° | 179.9° |
| H152 | C15 | C16 | H161 | 63.9° | 60.0° |
| H151 | C15 | C16 | H162 | 55.4° | 60.0° |
| H151 | C15 | C16 | H161 | 177.3° | 180.0° |
| H162 | C16 | C17 | H172 | 170.3° | 180.0° |
| H162 | C16 | C17 | H171 | 70.7° | 60.0° |
| H161 | C16 | C17 | H172 | 48.4° | 60.0° |
| H161 | C16 | C17 | H171 | 167.4° | 180.0° |
| H172 | C17 | C18 | H182 | 154.2° | 180.0° |
| H172 | C17 | C18 | H181 | 35.8° | 60.0° |
| H171 | C17 | C18 | H182 | 86.8° | 60.1° |
| H171 | C17 | C18 | H181 | 154.8° | 180.0° |
| H182 | C18 | C19 | H192 | 79.1° | 180.0° |
| H182 | C18 | C19 | H191 | 38.8° | 60.0° |
| H181 | C18 | C19 | H192 | 162.5° | 60.0° |
| H181 | C18 | C19 | H191 | 79.6° | 179.9° |
| H192 | C19 | C20 | H202 | 158.3° | 180.0° |
| H192 | C19 | C20 | H201 | 38.1° | 60.0° |
| H191 | C19 | C20 | H202 | 83.9° | 60.0° |
| H191 | C19 | C20 | H201 | 156.0° | 180.0° |
| H202 | C20 | C21 | H212 | 103.3° | 180.0° |
| H202 | C20 | C21 | H211 | 14.1° | 60.0° |
| H201 | C20 | C21 | H212 | 136.6° | 60.0° |
| H201 | C20 | C21 | H211 | 106.0° | NaN° |
| H212 | C21 | C22 | H222 | 41.8° | 180.0° |
| H212 | C21 | C22 | H221 | 75.3° | 60.0° |
| H211 | C21 | C22 | H222 | 159.1° | 60.0° |
| H211 | C21 | C22 | H221 | 42.0° | 180.0° |
| H222 | C22 | C23 | H233 | 58.5° | 179.9° |
| H222 | C22 | C23 | H231 | 61.4° | 60.0° |
| H222 | C22 | C23 | H232 | 178.6° | 60.0° |
| H221 | C22 | C23 | H233 | 58.6° | 60.0° |
| H221 | C22 | C23 | H231 | 178.6° | 180.0° |
| H221 | C22 | C23 | H232 | 61.4° | 60.0° |
| H233 | C23 | H231 | H232 | 120.0° | 119.9° |
