A1JOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| C04 | N03 | sing | 1.40Å | 1.46Å | |
| C05 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.43Å | |
| O10 | C02 | sing | 1.35Å | 1.37Å | |
| C11 | O10 | sing | 1.45Å | 1.40Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C15 | C12 | sing | 1.53Å | 1.57Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| N17 | C16 | sing | 1.50Å | 1.43Å | |
| C18 | N17 | sing | 1.47Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C09 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C18 | sing | 1.53Å | 1.60Å | |
| C14 | N17 | sing | 1.47Å | 1.46Å | |
| C20 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| 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 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 122.6° | 120.0° |
| O01 | C02 | O10 | 114.7° | 120.0° |
| N03 | C04 | C05 | 119.4° | 120.1° |
| C04 | N03 | C02 | 128.8° | 120.0° |
| N03 | C04 | C09 | 122.1° | 120.1° |
| C04 | N03 | H031 | 115.6° | 120.0° |
| C04 | C05 | C06 | 120.4° | 120.0° |
| C05 | C04 | C09 | 118.6° | 119.8° |
| C04 | C05 | H051 | 119.8° | 120.1° |
| C05 | C06 | C07 | 120.4° | 120.0° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | C08 | 120.6° | 120.2° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 119.7° | 119.9° |
| C07 | C08 | C09 | 119.2° | 120.1° |
| C08 | C07 | H071 | 119.7° | 119.9° |
| C07 | C08 | H081 | 120.4° | 120.0° |
| C08 | C09 | C04 | 120.9° | 119.9° |
| C09 | C08 | H081 | 120.4° | 119.9° |
| C08 | C09 | H091 | 119.5° | 120.0° |
| N03 | C02 | O10 | 122.7° | 120.0° |
| C02 | N03 | H031 | 115.6° | 120.0° |
| C02 | O10 | C11 | 128.4° | 117.0° |
| O10 | C11 | C12 | 116.4° | 109.6° |
| O10 | C11 | C18 | 111.8° | 109.6° |
| O10 | C11 | H111 | 108.5° | 109.6° |
| C11 | C12 | C13 | 115.4° | 108.6° |
| C11 | C12 | C15 | 112.7° | 108.6° |
| C12 | C11 | C18 | 106.0° | 108.8° |
| C12 | C11 | H111 | 107.5° | 109.7° |
| C11 | C12 | H121 | 111.8° | 110.1° |
| C14 | C13 | C12 | 104.6° | 108.9° |
| C13 | C14 | N17 | 113.8° | 109.4° |
| C14 | C13 | H131 | 110.7° | 109.6° |
| C14 | C13 | H132 | 110.7° | 109.7° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C13 | C14 | H142 | 108.4° | 109.6° |
| C13 | C12 | C15 | 94.5° | 109.3° |
| C13 | C12 | H121 | 110.9° | 110.1° |
| C12 | C13 | H131 | 110.7° | 109.6° |
| C12 | C13 | H132 | 110.7° | 109.6° |
| C12 | C15 | C16 | 107.8° | 108.9° |
| C15 | C12 | H121 | 110.4° | 110.1° |
| C12 | C15 | H151 | 109.9° | 109.6° |
| C12 | C15 | H152 | 109.9° | 109.6° |
| C15 | C16 | N17 | 114.3° | 109.0° |
| C16 | C15 | H151 | 109.9° | 109.6° |
| C16 | C15 | H152 | 109.9° | 109.7° |
| C15 | C16 | H161 | 108.3° | 109.5° |
| C15 | C16 | H162 | 108.3° | 109.5° |
| C16 | N17 | C18 | 101.7° | 110.2° |
| C16 | N17 | C14 | 101.7° | 111.5° |
| N17 | C16 | H161 | 108.2° | 110.2° |
| N17 | C16 | H162 | 108.3° | 109.1° |
| N17 | C18 | C19 | 110.3° | 109.5° |
| N17 | C18 | C11 | 108.9° | 109.4° |
| C18 | N17 | C14 | 112.8° | 111.0° |
| N17 | C18 | H181 | 107.0° | 109.5° |
| C18 | C19 | C20 | 108.6° | 109.5° |
| C19 | C18 | C11 | 116.4° | 109.5° |
| C19 | C18 | H181 | 107.2° | 109.5° |
| C18 | C19 | H191 | 109.7° | 109.4° |
| C18 | C19 | H192 | 109.7° | 109.5° |
| C19 | C20 | C21 | 122.3° | 120.4° |
| C19 | C20 | C25 | 121.9° | 120.5° |
| C20 | C19 | H191 | 109.7° | 109.4° |
| C20 | C19 | H192 | 109.7° | 109.5° |
| C20 | C21 | N22 | 123.3° | 120.8° |
| C21 | C20 | C25 | 115.8° | 119.1° |
| C20 | C21 | H211 | 118.4° | 119.6° |
| C21 | N22 | C23 | 120.1° | 121.7° |
| N22 | C21 | H211 | 118.4° | 119.6° |
| N22 | C23 | C24 | 120.9° | 120.8° |
| N22 | C23 | H231 | 119.6° | 119.6° |
| C23 | C24 | C25 | 118.5° | 119.1° |
| C24 | C23 | H231 | 119.6° | 119.7° |
| C23 | C24 | H241 | 120.8° | 120.4° |
| C24 | C25 | C20 | 121.5° | 118.5° |
| C25 | C24 | H241 | 120.8° | 120.5° |
| C24 | C25 | H251 | 119.3° | 120.8° |
| C04 | C09 | H091 | 119.6° | 120.0° |
| C18 | C11 | H111 | 106.1° | 109.5° |
| C11 | C18 | H181 | 106.5° | 109.5° |
| N17 | C14 | H141 | 108.4° | 109.4° |
| N17 | C14 | H142 | 108.4° | 109.5° |
| C20 | C25 | H251 | 119.2° | 120.7° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 17.0° | 5.4° |
| O01 | C02 | N03 | O10 | 178.0° | 179.9° |
| O01 | C02 | O10 | C11 | 72.6° | 0.0° |
| O01 | C02 | N03 | H031 | 163.0° | 174.7° |
| N03 | C04 | C05 | C09 | 179.4° | 179.7° |
| N03 | C04 | C05 | C06 | 180.0° | 180.0° |
| N03 | C04 | C09 | C08 | 180.0° | 179.8° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O10 | 161.0° | 174.7° |
| N03 | C04 | C05 | H051 | 0.0° | 0.1° |
| N03 | C04 | C09 | H091 | 0.0° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C09 | C08 | 0.7° | 0.5° |
| C05 | C04 | N03 | C02 | 163.1° | 146.5° |
| C04 | C05 | C06 | H061 | 179.9° | 179.9° |
| C05 | C04 | C09 | H091 | 179.3° | 179.7° |
| C05 | C04 | N03 | H031 | 16.9° | 33.6° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.8° | 0.0° |
| C06 | C05 | C04 | C09 | 0.6° | 0.3° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.2° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C06 | C07 | C08 | H081 | 179.2° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C04 | 0.0° | 0.5° |
| C08 | C07 | C06 | H061 | 179.2° | 179.9° |
| C07 | C08 | C09 | H091 | 180.0° | 179.7° |
| C08 | C09 | C04 | H091 | 180.0° | 179.8° |
| C09 | C08 | C07 | H071 | 179.3° | 179.8° |
| N03 | C02 | O10 | C11 | 109.3° | 180.0° |
| C02 | N03 | C04 | C09 | 17.5° | 33.2° |
| C02 | O10 | C11 | C12 | 37.7° | 90.6° |
| C02 | O10 | C11 | C18 | 159.7° | 150.0° |
| C02 | O10 | C11 | H111 | 83.6° | 29.8° |
| O10 | C02 | N03 | H031 | 19.0° | 5.3° |
| O10 | C11 | C12 | C18 | 125.0° | 119.8° |
| O10 | C11 | C12 | H111 | 121.9° | 120.4° |
| O10 | C11 | C12 | C13 | 162.2° | 178.8° |
| O10 | C11 | C12 | C15 | 90.7° | 60.1° |
| O10 | C11 | C18 | N17 | 161.8° | 119.8° |
| O10 | C11 | C18 | C19 | 72.8° | 120.2° |
| O10 | C11 | C18 | H111 | 118.1° | 120.3° |
| O10 | C11 | C12 | H121 | 34.3° | 60.6° |
| O10 | C11 | C18 | H181 | 46.7° | 0.2° |
| C11 | C12 | C13 | C14 | 38.5° | 59.0° |
| C11 | C12 | C13 | C15 | 117.8° | 118.3° |
| C11 | C12 | C13 | H121 | 128.4° | 120.6° |
| C11 | C12 | C15 | H121 | 125.8° | 120.6° |
| C11 | C12 | C15 | C16 | 63.3° | 59.0° |
| C12 | C11 | C18 | N17 | 34.0° | 0.0° |
| C12 | C11 | C18 | C19 | 159.4° | 120.0° |
| C12 | C11 | C18 | H111 | 114.1° | 119.9° |
| C11 | C12 | C13 | H131 | 80.7° | 178.8° |
| C11 | C12 | C13 | H132 | 157.7° | 60.9° |
| C11 | C12 | C15 | H151 | 56.5° | 60.8° |
| C11 | C12 | C15 | H152 | 177.0° | 179.0° |
| C12 | C11 | C18 | H181 | 81.1° | 120.0° |
| C14 | C13 | C12 | H131 | 119.2° | 119.9° |
| C14 | C13 | C12 | H132 | 119.2° | 119.9° |
| C14 | C13 | C12 | C15 | 79.3° | 59.3° |
| C13 | C14 | N17 | C16 | 42.5° | 61.4° |
| C13 | C14 | N17 | C18 | 65.7° | 62.0° |
| C13 | C14 | N17 | H141 | 120.6° | 119.9° |
| C13 | C14 | N17 | H142 | 120.6° | 120.0° |
| C14 | C13 | C12 | H121 | 166.9° | 179.6° |
| C14 | C13 | H131 | H132 | 122.2° | 120.3° |
| C13 | C14 | H141 | H142 | 118.0° | 120.1° |
| C13 | C12 | C15 | H121 | 114.3° | 121.0° |
| C13 | C12 | C15 | C16 | 56.7° | 59.3° |
| C13 | C12 | C11 | C18 | 72.8° | 59.0° |
| C12 | C13 | C14 | N17 | 30.3° | 0.0° |
| C13 | C12 | C11 | H111 | 40.4° | 60.8° |
| C12 | C13 | H131 | H132 | 122.3° | 120.3° |
| C12 | C13 | C14 | H141 | 151.0° | 119.9° |
| C12 | C13 | C14 | H142 | 90.3° | 120.0° |
| C13 | C12 | C15 | H151 | 176.4° | 179.1° |
| C13 | C12 | C15 | H152 | 63.1° | 60.7° |
| C12 | C15 | C16 | H151 | 119.7° | 119.8° |
| C12 | C15 | C16 | H152 | 119.7° | 119.9° |
| C12 | C15 | C16 | N17 | 15.1° | 0.6° |
| C15 | C12 | C11 | C18 | 34.3° | 59.8° |
| C15 | C12 | C11 | H111 | 147.4° | 179.6° |
| C15 | C12 | C13 | H131 | 161.5° | 60.5° |
| C15 | C12 | C13 | H132 | 39.9° | 179.3° |
| C12 | C15 | H151 | H152 | 120.8° | 120.3° |
| C12 | C15 | C16 | H161 | 135.7° | 120.0° |
| C12 | C15 | C16 | H162 | 105.7° | 119.9° |
| C15 | C16 | N17 | H161 | 120.7° | 120.2° |
| C15 | C16 | N17 | H162 | 120.7° | 119.6° |
| C15 | C16 | N17 | C18 | 49.0° | 62.6° |
| C15 | C16 | N17 | C14 | 67.5° | 61.2° |
| C16 | C15 | C12 | H121 | 170.9° | 179.6° |
| C16 | C15 | H151 | H152 | 120.8° | 120.4° |
| C15 | C16 | H161 | H162 | 117.8° | 120.1° |
| C16 | N17 | C18 | C14 | 108.1° | 124.1° |
| C16 | N17 | C18 | C19 | 151.5° | 178.0° |
| C16 | N17 | C18 | C11 | 79.6° | 62.1° |
| C16 | N17 | C14 | H141 | 78.2° | 58.6° |
| C16 | N17 | C14 | H142 | 163.1° | 178.6° |
| N17 | C16 | C15 | H151 | 104.7° | 120.4° |
| N17 | C16 | C15 | H152 | 134.8° | 119.3° |
| N17 | C16 | H161 | H162 | 117.8° | 120.0° |
| C16 | N17 | C18 | H181 | 35.2° | 57.9° |
| N17 | C18 | C19 | C11 | 124.7° | 119.9° |
| N17 | C18 | C19 | H181 | 116.2° | 120.1° |
| N17 | C18 | C19 | C20 | 177.9° | 65.1° |
| N17 | C18 | C11 | H181 | 115.1° | 120.0° |
| N17 | C18 | C11 | H111 | 80.1° | 119.9° |
| C18 | N17 | C14 | H141 | 173.7° | 178.1° |
| C18 | N17 | C14 | H142 | 55.0° | 58.1° |
| C18 | N17 | C16 | H161 | 71.7° | 57.5° |
| C18 | N17 | C16 | H162 | 169.7° | 177.8° |
| N17 | C18 | C19 | H191 | 58.0° | 54.9° |
| N17 | C18 | C19 | H192 | 62.3° | 174.9° |
| C18 | C19 | C20 | H191 | 119.9° | 119.9° |
| C18 | C19 | C20 | H192 | 119.9° | 120.0° |
| C18 | C19 | C20 | C21 | 117.9° | 90.3° |
| C19 | C18 | C11 | H181 | 119.5° | 120.0° |
| C19 | C18 | N17 | C14 | 100.4° | 58.0° |
| C18 | C19 | C20 | C25 | 59.8° | 89.9° |
| C19 | C18 | C11 | H111 | 45.3° | 0.1° |
| C18 | C19 | H191 | H192 | 120.4° | 120.0° |
| C19 | C20 | C21 | C25 | 177.8° | 179.8° |
| C19 | C20 | C21 | N22 | 179.4° | 180.0° |
| C19 | C20 | C25 | C24 | 179.2° | 180.0° |
| C20 | C19 | C18 | C11 | 57.4° | 175.0° |
| C20 | C19 | C18 | H181 | 61.7° | 55.0° |
| C19 | C20 | C21 | H211 | 0.6° | 0.0° |
| C20 | C19 | H191 | H192 | 120.4° | 120.0° |
| C19 | C20 | C25 | H251 | 0.8° | 0.0° |
| C20 | C21 | N22 | H211 | 180.0° | 179.9° |
| C20 | C21 | N22 | C23 | 1.1° | 0.1° |
| C21 | C20 | C25 | C24 | 1.4° | 0.2° |
| C21 | C20 | C19 | H191 | 122.2° | 149.8° |
| C21 | C20 | C19 | H192 | 1.9° | 29.8° |
| C21 | C20 | C25 | H251 | 178.6° | 179.8° |
| C21 | N22 | C23 | C24 | 0.5° | 0.3° |
| N22 | C21 | C20 | C25 | 1.5° | 0.2° |
| C21 | N22 | C23 | H231 | 179.5° | 180.0° |
| N22 | C23 | C24 | H231 | 180.0° | 179.7° |
| N22 | C23 | C24 | C25 | 0.4° | 0.2° |
| C23 | N22 | C21 | H211 | 178.9° | 180.0° |
| N22 | C23 | C24 | H241 | 179.6° | 179.9° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.9° | 0.1° |
| C23 | C24 | C25 | H251 | 179.1° | 180.0° |
| C24 | C25 | C20 | H251 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 179.6° | 179.9° |
| C09 | C04 | C05 | H051 | 179.4° | 179.8° |
| C04 | C09 | C08 | H081 | 180.0° | 179.7° |
| C09 | C04 | N03 | H031 | 162.5° | 146.7° |
| C11 | C18 | N17 | C14 | 28.5° | 62.0° |
| C18 | C11 | C12 | H121 | 159.3° | 179.6° |
| C11 | C18 | C19 | H191 | 177.3° | 65.0° |
| C11 | C18 | C19 | H192 | 62.4° | 55.0° |
| N17 | C14 | C13 | H131 | 149.5° | 119.9° |
| N17 | C14 | C13 | H132 | 88.9° | 119.8° |
| N17 | C14 | H141 | H142 | 118.0° | 120.0° |
| C14 | N17 | C16 | H161 | 171.8° | 178.7° |
| C14 | N17 | C16 | H162 | 53.2° | 58.4° |
| C14 | N17 | C18 | H181 | 143.3° | 178.0° |
| C25 | C20 | C21 | H211 | 178.5° | 179.8° |
| C20 | C25 | C24 | H241 | 179.1° | 179.8° |
| C25 | C20 | C19 | H191 | 60.1° | 30.0° |
| C25 | C20 | C19 | H192 | 179.6° | 150.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
| H061 | C06 | C07 | H071 | 0.8° | 0.1° |
| H071 | C07 | C08 | H081 | 0.8° | 0.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H111 | C11 | C12 | H121 | 87.5° | 59.8° |
| H111 | C11 | C18 | H181 | 164.8° | 120.1° |
| H121 | C12 | C13 | H131 | 47.7° | 60.6° |
| H121 | C12 | C13 | H132 | 73.9° | 59.7° |
| H121 | C12 | C15 | H151 | 69.3° | 59.8° |
| H121 | C12 | C15 | H152 | 51.2° | 60.4° |
| H131 | C13 | C14 | H141 | 89.8° | 0.0° |
| H131 | C13 | C14 | H142 | 28.9° | 120.1° |
| H132 | C13 | C14 | H141 | 31.7° | 120.3° |
| H132 | C13 | C14 | H142 | 150.5° | 0.2° |
| H151 | C15 | C16 | H161 | 16.0° | 0.2° |
| H151 | C15 | C16 | H162 | 134.6° | 120.2° |
| H152 | C15 | C16 | H161 | 104.5° | 120.1° |
| H152 | C15 | C16 | H162 | 14.1° | 0.0° |
| H181 | C18 | C19 | H191 | 58.2° | 175.0° |
| H181 | C18 | C19 | H192 | 178.4° | 65.0° |
| H231 | C23 | C24 | H241 | 0.4° | 0.2° |
| H241 | C24 | C25 | H251 | 0.9° | 0.2° |
