A1ETA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| C26 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C17 | sing | 1.48Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.46Å | 1.45Å | |
| C17 | N18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.34Å | Aromatic |
| N18 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| N16 | N15 | sing | 1.29Å | 1.43Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | S13 | sing | 1.76Å | 1.82Å | |
| C12 | S13 | sing | 1.81Å | 1.81Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| O11 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | N09 | sing | 1.35Å | 1.45Å | |
| N09 | C06 | sing | 1.40Å | 1.46Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | N23 | 120.1° | 121.1° |
| C24 | C25 | C26 | 120.3° | 119.3° |
| C25 | C24 | H241 | 119.9° | 119.5° |
| C24 | C25 | H251 | 119.8° | 120.3° |
| C24 | N23 | C22 | 120.4° | 121.9° |
| N23 | C24 | H241 | 119.9° | 119.4° |
| C25 | C26 | C21 | 118.7° | 118.3° |
| C25 | C26 | H261 | 120.6° | 120.9° |
| C26 | C25 | H251 | 119.9° | 120.3° |
| N23 | C22 | C21 | 120.4° | 120.5° |
| N23 | C22 | H221 | 119.8° | 119.8° |
| C26 | C21 | C22 | 120.1° | 118.9° |
| C26 | C21 | C17 | 120.1° | 120.6° |
| C21 | C26 | H261 | 120.6° | 120.8° |
| C22 | C21 | C17 | 119.8° | 120.5° |
| C21 | C22 | H221 | 119.8° | 119.7° |
| C21 | C17 | N18 | 126.4° | 126.4° |
| C21 | C17 | N16 | 125.8° | 126.5° |
| C20 | C19 | N18 | 109.7° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.4° |
| C19 | N18 | C17 | 125.9° | 127.2° |
| C19 | N18 | C14 | 126.2° | 127.2° |
| N18 | C19 | H191 | 109.4° | 109.5° |
| N18 | C19 | H192 | 109.4° | 109.5° |
| N18 | C17 | N16 | 107.9° | 107.1° |
| C17 | N18 | C14 | 107.9° | 105.6° |
| C17 | N16 | N15 | 108.2° | 110.0° |
| N18 | C14 | N15 | 107.8° | 107.2° |
| N18 | C14 | S13 | 126.6° | 126.4° |
| N16 | N15 | C14 | 108.2° | 110.1° |
| N15 | C14 | S13 | 125.6° | 126.4° |
| C14 | S13 | C12 | 107.1° | 100.0° |
| S13 | C12 | C10 | 113.8° | 109.5° |
| S13 | C12 | H122 | 108.4° | 109.5° |
| S13 | C12 | H121 | 108.4° | 109.4° |
| C12 | C10 | O11 | 119.6° | 120.0° |
| C12 | C10 | N09 | 119.5° | 120.0° |
| C10 | C12 | H122 | 108.4° | 109.5° |
| C10 | C12 | H121 | 108.4° | 109.5° |
| O11 | C10 | N09 | 120.9° | 120.0° |
| C10 | N09 | C06 | 122.9° | 120.0° |
| C10 | N09 | H091 | 118.6° | 120.0° |
| N09 | C06 | C05 | 120.7° | 120.1° |
| N09 | C06 | C07 | 119.9° | 120.0° |
| C06 | N09 | H091 | 118.6° | 120.1° |
| C06 | C05 | C04 | 120.4° | 119.9° |
| C05 | C06 | C07 | 119.3° | 119.9° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C06 | C07 | C08 | 120.3° | 119.9° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C04 | C03 | C08 | 119.8° | 120.2° |
| C04 | C03 | C02 | 120.1° | 119.9° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C07 | C08 | C03 | 120.2° | 120.1° |
| C08 | C07 | H071 | 119.8° | 120.1° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C08 | C03 | C02 | 120.1° | 119.9° |
| C03 | C08 | H081 | 119.9° | 119.9° |
| C03 | C02 | C01 | 110.4° | 109.5° |
| C03 | C02 | H022 | 109.2° | 109.5° |
| C03 | C02 | H021 | 109.2° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.2° | 109.5° |
| C01 | C02 | H021 | 109.2° | 109.6° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H122 | C12 | H121 | 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) |
| C25 | C24 | N23 | H241 | 180.0° | 179.7° |
| C24 | C25 | C26 | H251 | 180.0° | 179.7° |
| C25 | C24 | N23 | C22 | 0.0° | 0.3° |
| C24 | C25 | C26 | C21 | 0.1° | 0.0° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| N23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C24 | N23 | C22 | C21 | 0.0° | 0.0° |
| C24 | N23 | C22 | H221 | 180.0° | 179.9° |
| N23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C25 | C26 | C21 | H261 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.0° | 0.3° |
| C25 | C26 | C21 | C17 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| N23 | C22 | C21 | C26 | 0.0° | 0.3° |
| N23 | C22 | C21 | H221 | 180.0° | 179.9° |
| N23 | C22 | C21 | C17 | 180.0° | 180.0° |
| C22 | N23 | C24 | H241 | 179.9° | 180.0° |
| C26 | C21 | C22 | C17 | 179.9° | 179.7° |
| C26 | C21 | C17 | N18 | 71.0° | 17.0° |
| C26 | C21 | C17 | N16 | 109.2° | 163.3° |
| C26 | C21 | C22 | H221 | 180.0° | 179.8° |
| C21 | C26 | C25 | H251 | 179.9° | 179.8° |
| C22 | C21 | C17 | N18 | 109.1° | 163.3° |
| C22 | C21 | C17 | N16 | 70.8° | 16.4° |
| C22 | C21 | C26 | H261 | 180.0° | 179.7° |
| C21 | C17 | N18 | C19 | 0.0° | 0.3° |
| C21 | C17 | N18 | N16 | 179.9° | 179.7° |
| C21 | C17 | N18 | C14 | 179.8° | 179.7° |
| C21 | C17 | N16 | N15 | 179.8° | 179.7° |
| C17 | C21 | C22 | H221 | 0.1° | 0.1° |
| C17 | C21 | C26 | H261 | 0.0° | 0.0° |
| C20 | C19 | N18 | H191 | 120.0° | 120.0° |
| C20 | C19 | N18 | H192 | 120.1° | 120.0° |
| C20 | C19 | N18 | C17 | 87.8° | 92.4° |
| C20 | C19 | N18 | C14 | 92.5° | 87.6° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 119.9° | 120.0° |
| C19 | N18 | C17 | C14 | 179.8° | 180.0° |
| C19 | N18 | C17 | N16 | 179.9° | 180.0° |
| C19 | N18 | C14 | N15 | 179.9° | 180.0° |
| C19 | N18 | C14 | S13 | 0.4° | 0.1° |
| N18 | C19 | C20 | H202 | 180.0° | 59.9° |
| N18 | C19 | C20 | H201 | 60.0° | 180.0° |
| N18 | C19 | C20 | H203 | 60.0° | 60.0° |
| N18 | C19 | H191 | H192 | 119.9° | 120.0° |
| N18 | C17 | N16 | N15 | 0.0° | 0.0° |
| C17 | N18 | C14 | N15 | 0.2° | 0.0° |
| C17 | N18 | C14 | S13 | 179.8° | 180.0° |
| C17 | N18 | C19 | H191 | 32.2° | 27.6° |
| C17 | N18 | C19 | H192 | 152.2° | 147.6° |
| N16 | C17 | N18 | C14 | 0.1° | 0.0° |
| C17 | N16 | N15 | C14 | 0.1° | 0.0° |
| N18 | C14 | N15 | N16 | 0.1° | 0.0° |
| N18 | C14 | N15 | S13 | 179.6° | 180.0° |
| N18 | C14 | S13 | C12 | 87.9° | 180.0° |
| C14 | N18 | C19 | H191 | 147.5° | 152.4° |
| C14 | N18 | C19 | H192 | 27.6° | 32.4° |
| N16 | N15 | C14 | S13 | 179.8° | 179.9° |
| N15 | C14 | S13 | C12 | 91.6° | 0.0° |
| C14 | S13 | C12 | C10 | 150.3° | 180.0° |
| C14 | S13 | C12 | H122 | 89.1° | 60.0° |
| C14 | S13 | C12 | H121 | 29.7° | 60.0° |
| S13 | C12 | C10 | H122 | 120.6° | 120.0° |
| S13 | C12 | C10 | H121 | 120.6° | 120.0° |
| S13 | C12 | C10 | O11 | 108.7° | 0.2° |
| S13 | C12 | C10 | N09 | 72.3° | 180.0° |
| S13 | C12 | H122 | H121 | 118.0° | 120.0° |
| C12 | C10 | O11 | N09 | 178.9° | 179.8° |
| C12 | C10 | N09 | C06 | 178.3° | 175.0° |
| C12 | C10 | N09 | H091 | 1.7° | 4.9° |
| C10 | C12 | H122 | H121 | 118.0° | 120.0° |
| O11 | C10 | N09 | C06 | 0.6° | 4.8° |
| O11 | C10 | N09 | H091 | 179.4° | 175.3° |
| O11 | C10 | C12 | H122 | 11.9° | 119.8° |
| O11 | C10 | C12 | H121 | 130.6° | 120.2° |
| C10 | N09 | C06 | H091 | 180.0° | 179.9° |
| C10 | N09 | C06 | C05 | 32.3° | 35.6° |
| C10 | N09 | C06 | C07 | 149.7° | 144.6° |
| N09 | C10 | C12 | H122 | 167.0° | 60.0° |
| N09 | C10 | C12 | H121 | 48.3° | 60.0° |
| N09 | C06 | C05 | C07 | 178.0° | 179.9° |
| N09 | C06 | C05 | C04 | 178.7° | 179.9° |
| N09 | C06 | C07 | C08 | 178.6° | 179.9° |
| N09 | C06 | C05 | H051 | 1.3° | 0.0° |
| N09 | C06 | C07 | H071 | 1.4° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.1° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C05 | C06 | N09 | H091 | 147.7° | 144.5° |
| C04 | C05 | C06 | C07 | 0.8° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.4° | 0.0° |
| C05 | C04 | C03 | C02 | 179.7° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C03 | 0.0° | 0.0° |
| C07 | C06 | C05 | H051 | 179.3° | 179.9° |
| C06 | C07 | C08 | H081 | 180.0° | 179.7° |
| C07 | C06 | N09 | H091 | 30.3° | 35.3° |
| C04 | C03 | C08 | C07 | 0.5° | 0.0° |
| C04 | C03 | C08 | C02 | 179.3° | 179.7° |
| C04 | C03 | C02 | C01 | 87.3° | 89.7° |
| C04 | C03 | C02 | H022 | 32.8° | 150.3° |
| C04 | C03 | C02 | H021 | 152.6° | 30.3° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C03 | C08 | H081 | 179.5° | 179.7° |
| C07 | C08 | C03 | H081 | 180.0° | 179.7° |
| C07 | C08 | C03 | C02 | 179.9° | 179.7° |
| C08 | C03 | C02 | C01 | 93.4° | 90.0° |
| C08 | C03 | C02 | H022 | 146.5° | 30.0° |
| C08 | C03 | C02 | H021 | 26.7° | 150.0° |
| C08 | C03 | C04 | H041 | 179.6° | 180.0° |
| C03 | C08 | C07 | H071 | 179.9° | 180.0° |
| C03 | C02 | C01 | H022 | 120.1° | 120.0° |
| C03 | C02 | C01 | H021 | 120.1° | 119.9° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | H022 | H021 | 119.6° | 119.9° |
| C02 | C03 | C04 | H041 | 0.3° | 0.3° |
| C02 | C03 | C08 | H081 | 0.1° | 0.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 119.6° | 120.1° |
| H202 | C20 | H201 | H203 | 120.0° | 119.9° |
| H202 | C20 | C19 | H191 | 60.0° | 180.0° |
| H202 | C20 | C19 | H192 | 60.0° | 60.0° |
| H201 | C20 | C19 | H191 | 60.0° | 60.0° |
| H201 | C20 | C19 | H192 | 180.0° | 60.0° |
| H203 | C20 | C19 | H191 | 180.0° | 60.0° |
| H203 | C20 | C19 | H192 | 60.0° | 180.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.3° |
| H261 | C26 | C25 | H251 | 0.1° | 0.3° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 59.9° | 180.0° |
| H013 | C01 | C02 | H021 | 59.9° | 59.9° |
| H011 | C01 | C02 | H022 | 179.9° | 60.0° |
| H011 | C01 | C02 | H021 | 60.1° | 60.0° |
| H012 | C01 | C02 | H022 | 60.1° | 60.0° |
| H012 | C01 | C02 | H021 | 179.9° | 180.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.1° |
| H071 | C07 | C08 | H081 | 0.1° | 0.2° |
