A1H42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| N08 | C09 | doub | 1.31Å | 1.33Å | |
| C09 | N10 | sing | 1.37Å | 1.41Å | |
| C07 | N10 | sing | 1.35Å | 1.43Å | |
| C05 | N08 | sing | 1.35Å | 1.42Å | |
| C07 | C06 | sing | 1.47Å | 1.48Å | |
| C07 | O11 | doub | 1.22Å | 1.22Å | |
| C09 | C12 | sing | 1.48Å | 1.55Å | |
| C04 | N13 | sing | 1.40Å | 1.51Å | |
| N13 | O14 | sing | 1.46Å | 1.19Å | |
| N13 | O15 | sing | 1.46Å | 1.21Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C23 | sing | 1.53Å | 1.56Å | |
| C21 | C24 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 120.6° |
| C02 | C01 | C06 | 119.7° | 119.7° |
| C02 | C01 | H011 | 120.2° | 120.1° |
| C01 | C02 | H021 | 120.1° | 119.7° |
| C02 | C03 | C04 | 119.6° | 120.7° |
| C03 | C02 | H021 | 120.2° | 119.7° |
| C02 | C03 | H031 | 120.2° | 119.6° |
| C03 | C04 | C05 | 123.2° | 119.6° |
| C03 | C04 | N13 | 117.3° | 120.2° |
| C04 | C03 | H031 | 120.2° | 119.6° |
| C04 | C05 | C06 | 114.5° | 119.2° |
| C04 | C05 | N08 | 123.8° | 121.5° |
| C05 | C04 | N13 | 119.6° | 120.2° |
| C05 | C06 | C01 | 123.3° | 120.1° |
| C06 | C05 | N08 | 121.6° | 119.2° |
| C05 | C06 | C07 | 116.6° | 118.2° |
| C01 | C06 | C07 | 120.1° | 121.7° |
| C06 | C01 | H011 | 120.1° | 120.2° |
| N08 | C09 | N10 | 119.5° | 123.0° |
| C09 | N08 | C05 | 122.5° | 121.7° |
| N08 | C09 | C12 | 122.2° | 118.5° |
| C09 | N10 | C07 | 121.3° | 120.4° |
| N10 | C09 | C12 | 118.2° | 118.5° |
| C09 | N10 | H101 | 119.3° | 119.8° |
| N10 | C07 | C06 | 118.5° | 117.5° |
| N10 | C07 | O11 | 118.2° | 121.2° |
| C07 | N10 | H101 | 119.4° | 119.8° |
| C06 | C07 | O11 | 123.3° | 121.3° |
| C09 | C12 | C16 | 124.6° | 120.2° |
| C09 | C12 | C17 | 121.6° | 120.2° |
| C04 | N13 | O14 | 118.9° | 111.0° |
| C04 | N13 | O15 | 118.3° | 111.0° |
| O14 | N13 | O15 | 122.8° | 111.0° |
| N13 | O14 | H2 | 109.5° | 114.0° |
| N13 | O15 | H1 | 109.5° | 114.0° |
| C17 | C18 | C19 | 123.3° | 120.2° |
| C18 | C17 | C12 | 123.4° | 119.9° |
| C18 | C17 | H171 | 118.3° | 120.1° |
| C17 | C18 | H181 | 118.3° | 119.9° |
| C18 | C19 | C20 | 113.8° | 120.3° |
| C18 | C19 | C21 | 123.1° | 119.8° |
| C19 | C18 | H181 | 118.4° | 119.9° |
| C19 | C20 | C16 | 122.9° | 120.2° |
| C20 | C19 | C21 | 123.1° | 119.9° |
| C19 | C20 | H201 | 118.5° | 119.9° |
| C20 | C16 | C12 | 122.8° | 119.8° |
| C16 | C20 | H201 | 118.5° | 119.9° |
| C20 | C16 | H161 | 118.6° | 120.1° |
| C16 | C12 | C17 | 113.7° | 119.7° |
| C12 | C16 | H161 | 118.6° | 120.1° |
| C12 | C17 | H171 | 118.3° | 120.0° |
| C19 | C21 | C22 | 110.6° | 109.4° |
| C19 | C21 | C23 | 110.6° | 109.5° |
| C19 | C21 | C24 | 112.0° | 109.4° |
| C22 | C21 | C23 | 108.7° | 109.5° |
| C22 | C21 | C24 | 107.7° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.5° |
| C23 | C21 | C24 | 107.0° | 109.5° |
| C21 | C23 | H233 | 109.5° | 109.5° |
| C21 | C23 | H231 | 109.5° | 109.5° |
| C21 | C23 | H232 | 109.5° | 109.5° |
| C21 | C24 | H242 | 109.5° | 109.5° |
| C21 | C24 | H243 | 109.5° | 109.5° |
| C21 | C24 | H241 | 109.4° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H233 | C23 | H231 | 109.5° | 109.4° |
| H233 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | C07 | 179.8° | 180.0° |
| C01 | C02 | C03 | H031 | 179.5° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | C06 | 0.5° | 0.0° |
| C02 | C03 | C04 | N13 | 179.8° | 179.9° |
| C03 | C02 | C01 | H011 | 179.5° | 179.7° |
| C03 | C04 | C05 | N13 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | N08 | 179.9° | 180.0° |
| C03 | C04 | N13 | O14 | 31.2° | 90.0° |
| C03 | C04 | N13 | O15 | 149.1° | 146.0° |
| C04 | C03 | C02 | H021 | 179.6° | 180.0° |
| C04 | C05 | C06 | N08 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | N08 | C09 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C05 | C04 | N13 | O14 | 148.8° | 90.1° |
| C05 | C04 | N13 | O15 | 30.9° | 33.9° |
| C05 | C04 | C03 | H031 | 179.8° | 179.9° |
| C05 | C06 | C01 | C07 | 179.9° | 179.9° |
| C06 | C05 | N08 | C09 | 0.4° | 0.1° |
| C05 | C06 | C07 | N10 | 0.0° | 0.0° |
| C05 | C06 | C07 | O11 | 179.9° | 179.9° |
| C06 | C05 | C04 | N13 | 180.0° | 179.9° |
| C05 | C06 | C01 | H011 | 179.8° | 179.7° |
| C01 | C06 | C07 | N10 | 180.0° | 180.0° |
| C01 | C06 | C05 | N08 | 179.9° | 180.0° |
| C01 | C06 | C07 | O11 | 0.0° | 0.0° |
| C06 | C01 | C02 | H021 | 179.5° | 180.0° |
| N08 | C09 | N10 | C12 | 178.6° | 180.0° |
| N08 | C09 | N10 | C07 | 0.5° | 0.0° |
| N08 | C09 | C12 | C16 | 166.1° | 179.9° |
| N08 | C09 | C12 | C17 | 11.5° | 0.0° |
| N08 | C09 | N10 | H101 | 179.5° | 180.0° |
| C09 | N10 | C07 | H101 | 180.0° | 180.0° |
| N10 | C09 | N08 | C05 | 0.6° | 0.0° |
| C09 | N10 | C07 | C06 | 0.2° | 0.0° |
| C09 | N10 | C07 | O11 | 179.8° | 179.9° |
| N10 | C09 | C12 | C16 | 12.5° | 0.0° |
| N10 | C09 | C12 | C17 | 169.9° | 180.0° |
| N10 | C07 | C06 | O11 | 180.0° | 180.0° |
| C07 | N10 | C09 | C12 | 179.1° | 180.0° |
| N08 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | N08 | C09 | C12 | 179.2° | 180.0° |
| N08 | C05 | C04 | N13 | 0.0° | 0.1° |
| C07 | C06 | C01 | H011 | 0.2° | 0.2° |
| C06 | C07 | N10 | H101 | 179.8° | 180.0° |
| O11 | C07 | N10 | H101 | 0.2° | 0.1° |
| C09 | C12 | C17 | C18 | 178.8° | 180.0° |
| C09 | C12 | C16 | C20 | 178.9° | 180.0° |
| C09 | C12 | C16 | C17 | 177.8° | 179.9° |
| C09 | C12 | C17 | H171 | 1.2° | 0.2° |
| C09 | C12 | C16 | H161 | 1.1° | 0.0° |
| C12 | C09 | N10 | H101 | 0.8° | 0.0° |
| C04 | N13 | O14 | O15 | 179.7° | 124.0° |
| N13 | C04 | C03 | H031 | 0.2° | 0.1° |
| C04 | N13 | O15 | H1 | 180.0° | 179.9° |
| C04 | N13 | O14 | H2 | 180.0° | 180.0° |
| O14 | N13 | O15 | H1 | 0.3° | 56.0° |
| O15 | N13 | O14 | H2 | 0.3° | 56.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.5° |
| C18 | C17 | C12 | C16 | 1.0° | 0.1° |
| C18 | C17 | C12 | H171 | 180.0° | 179.8° |
| C17 | C18 | C19 | C21 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 179.8° | 179.4° |
| C18 | C19 | C20 | C16 | 0.3° | 0.6° |
| C19 | C18 | C17 | C12 | 0.2° | 0.2° |
| C18 | C19 | C21 | C22 | 139.5° | 60.0° |
| C18 | C19 | C21 | C23 | 100.0° | 60.0° |
| C18 | C19 | C21 | C24 | 19.3° | 180.0° |
| C19 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C19 | C20 | H201 | 179.7° | 179.7° |
| C19 | C20 | C16 | H201 | 180.0° | 179.7° |
| C19 | C20 | C16 | C12 | 0.5° | 0.3° |
| C20 | C19 | C21 | C22 | 40.3° | 120.6° |
| C20 | C19 | C21 | C23 | 80.2° | 119.4° |
| C20 | C19 | C21 | C24 | 160.5° | 0.6° |
| C19 | C20 | C16 | H161 | 179.5° | 179.8° |
| C20 | C19 | C18 | H181 | 179.6° | 179.4° |
| C20 | C16 | C12 | H161 | 180.0° | 180.0° |
| C20 | C16 | C12 | C17 | 1.1° | 0.1° |
| C16 | C20 | C19 | C21 | 180.0° | 179.9° |
| C16 | C12 | C17 | H171 | 179.1° | 179.7° |
| C12 | C16 | C20 | H201 | 179.5° | 180.0° |
| C17 | C12 | C16 | H161 | 178.9° | 179.9° |
| C12 | C17 | C18 | H181 | 179.8° | 179.7° |
| C19 | C21 | C22 | C23 | 121.6° | 120.0° |
| C19 | C21 | C22 | C24 | 122.7° | 119.9° |
| C19 | C21 | C23 | C24 | 122.2° | 120.0° |
| C21 | C19 | C20 | H201 | 0.1° | 0.3° |
| C19 | C21 | C22 | H223 | 180.0° | 60.0° |
| C19 | C21 | C22 | H221 | 60.0° | 60.0° |
| C19 | C21 | C22 | H222 | 60.0° | 179.9° |
| C19 | C21 | C24 | H242 | 180.0° | 60.0° |
| C19 | C21 | C24 | H243 | 60.0° | 60.0° |
| C19 | C21 | C24 | H241 | 60.0° | 180.0° |
| C21 | C19 | C18 | H181 | 0.2° | 0.0° |
| C19 | C21 | C23 | H233 | 180.0° | 180.0° |
| C19 | C21 | C23 | H231 | 60.0° | 60.0° |
| C19 | C21 | C23 | H232 | 60.0° | 60.0° |
| C22 | C21 | C23 | C24 | 116.1° | 120.0° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C21 | C24 | H242 | 58.1° | 60.0° |
| C22 | C21 | C24 | H243 | 178.1° | 180.0° |
| C22 | C21 | C24 | H241 | 61.9° | 60.0° |
| C22 | C21 | C23 | H233 | 58.3° | 60.0° |
| C22 | C21 | C23 | H231 | 61.7° | 180.0° |
| C22 | C21 | C23 | H232 | 178.3° | 60.0° |
| C23 | C21 | C22 | H223 | 58.4° | 60.0° |
| C23 | C21 | C22 | H221 | 178.4° | 180.0° |
| C23 | C21 | C22 | H222 | 61.6° | 60.0° |
| C23 | C21 | C24 | H242 | 58.6° | 180.0° |
| C23 | C21 | C24 | H243 | 61.3° | 60.0° |
| C23 | C21 | C24 | H241 | 178.6° | 60.0° |
| C21 | C23 | H233 | H231 | 120.0° | 120.0° |
| C21 | C23 | H233 | H232 | 120.0° | 120.0° |
| C21 | C23 | H231 | H232 | 120.0° | 120.0° |
| C24 | C21 | C22 | H223 | 57.3° | 180.0° |
| C24 | C21 | C22 | H221 | 62.7° | 60.0° |
| C24 | C21 | C22 | H222 | 177.3° | 60.0° |
| C21 | C24 | H242 | H243 | 120.0° | 120.0° |
| C21 | C24 | H242 | H241 | 120.0° | 120.0° |
| C21 | C24 | H243 | H241 | 120.0° | 120.0° |
| C24 | C21 | C23 | H233 | 57.8° | 60.0° |
| C24 | C21 | C23 | H231 | 177.8° | 60.0° |
| C24 | C21 | C23 | H232 | 62.2° | 180.0° |
| H171 | C17 | C18 | H181 | 0.2° | 0.1° |
| H201 | C20 | C16 | H161 | 0.5° | 0.0° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H242 | C24 | H243 | H241 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 0.4° | 0.3° |
| H021 | C02 | C03 | H031 | 0.5° | 0.0° |
| H233 | C23 | H231 | H232 | 120.0° | 120.0° |
