A1AIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | doub | 1.31Å | 1.35Å | Aromatic |
| C03 | N02 | sing | 1.34Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.41Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.36Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.46Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C09 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.35Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.42Å | Aromatic |
| N16 | C15 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| S17 | C14 | sing | 1.76Å | 1.61Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C04 | sing | 1.40Å | 1.45Å | |
| O20 | C19 | doub | 1.22Å | 1.17Å | |
| C21 | C19 | sing | 1.48Å | 1.52Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| O27 | C24 | sing | 1.36Å | 1.40Å | |
| C28 | O27 | sing | 1.43Å | 1.41Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C30 | C28 | sing | 1.53Å | 1.52Å | |
| C19 | N18 | sing | 1.35Å | 1.44Å | |
| C01 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C08 | sing | 1.42Å | 1.34Å | Aromatic |
| C11 | S17 | sing | 1.76Å | 1.62Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| N16 | H162 | sing | 1.01Å | 1.00Å | |
| N16 | H1 | sing | 1.01Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.4° | 122.4° |
| N02 | C01 | C10 | 118.3° | 122.6° |
| N02 | C01 | H011 | 120.8° | 118.7° |
| N02 | C03 | C04 | 115.8° | 121.2° |
| N02 | C03 | C08 | 122.5° | 119.9° |
| C03 | C04 | C05 | 120.8° | 119.5° |
| C03 | C04 | N18 | 111.5° | 120.2° |
| C04 | C03 | C08 | 121.7° | 118.9° |
| C05 | C06 | C07 | 120.1° | 120.9° |
| C06 | C05 | C04 | 118.5° | 120.9° |
| C06 | C05 | H051 | 120.8° | 119.6° |
| C05 | C06 | H061 | 119.9° | 119.6° |
| C06 | C07 | C08 | 121.0° | 119.9° |
| C07 | C06 | H061 | 120.0° | 119.5° |
| C06 | C07 | H071 | 119.5° | 120.1° |
| C07 | C08 | C09 | 124.6° | 121.6° |
| C07 | C08 | C03 | 118.0° | 120.0° |
| C08 | C07 | H071 | 119.5° | 120.1° |
| C08 | C09 | C10 | 120.0° | 117.2° |
| C08 | C09 | C11 | 126.6° | 121.4° |
| C09 | C08 | C03 | 117.2° | 118.4° |
| C10 | C09 | C11 | 112.4° | 121.4° |
| C09 | C10 | C01 | 121.2° | 119.5° |
| C09 | C10 | H101 | 119.4° | 120.2° |
| C09 | C11 | C12 | 129.9° | 125.3° |
| C09 | C11 | S17 | 119.4° | 125.3° |
| C11 | C12 | C13 | 110.1° | 114.7° |
| C12 | C11 | S17 | 109.0° | 109.4° |
| C11 | C12 | H121 | 125.0° | 122.6° |
| C12 | C13 | C14 | 109.4° | 115.1° |
| C13 | C12 | H121 | 125.0° | 122.7° |
| C12 | C13 | H131 | 125.3° | 122.5° |
| C13 | C14 | C15 | 126.1° | 125.1° |
| C13 | C14 | S17 | 109.9° | 109.8° |
| C14 | C13 | H131 | 125.3° | 122.4° |
| N16 | C15 | C14 | 107.4° | 109.5° |
| N16 | C15 | H151 | 110.0° | 109.5° |
| N16 | C15 | H152 | 110.0° | 109.5° |
| C15 | N16 | H162 | 109.5° | 111.0° |
| C15 | N16 | H1 | 109.5° | 111.0° |
| C15 | C14 | S17 | 124.0° | 125.1° |
| C14 | C15 | H151 | 110.0° | 109.5° |
| C14 | C15 | H152 | 110.0° | 109.5° |
| C14 | S17 | C11 | 101.0° | 91.0° |
| C05 | C04 | N18 | 127.7° | 120.3° |
| C04 | C05 | H051 | 120.7° | 119.5° |
| C04 | N18 | C19 | 128.6° | 120.0° |
| C04 | N18 | H181 | 115.6° | 120.0° |
| O20 | C19 | C21 | 121.9° | 120.0° |
| O20 | C19 | N18 | 122.2° | 120.0° |
| C19 | C21 | C22 | 118.0° | 120.1° |
| C21 | C19 | N18 | 115.9° | 120.0° |
| C19 | C21 | C26 | 121.7° | 120.1° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C22 | C21 | C26 | 120.2° | 119.8° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.1° | 120.1° |
| C23 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | H231 | 120.4° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.2° |
| C23 | C24 | O27 | 118.6° | 119.9° |
| C24 | C23 | H231 | 120.4° | 119.9° |
| C26 | C25 | C24 | 121.1° | 120.1° |
| C25 | C26 | C21 | 118.9° | 119.9° |
| C26 | C25 | H251 | 119.4° | 119.9° |
| C25 | C26 | H261 | 120.5° | 120.0° |
| C25 | C24 | O27 | 121.5° | 120.0° |
| C24 | C25 | H251 | 119.4° | 119.9° |
| C24 | O27 | C28 | 119.9° | 117.1° |
| O27 | C28 | C29 | 105.7° | 109.5° |
| O27 | C28 | C30 | 110.9° | 109.5° |
| O27 | C28 | H281 | 111.2° | 109.5° |
| C29 | C28 | C30 | 109.6° | 109.5° |
| C29 | C28 | H281 | 109.6° | 109.4° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.4° | 109.4° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C30 | C28 | H281 | 109.6° | 109.4° |
| C28 | C30 | H303 | 109.5° | 109.5° |
| C28 | C30 | H301 | 109.5° | 109.5° |
| C28 | C30 | H302 | 109.4° | 109.4° |
| C19 | N18 | H181 | 115.7° | 120.0° |
| C10 | C01 | H011 | 120.9° | 118.7° |
| C01 | C10 | H101 | 119.4° | 120.3° |
| C21 | C26 | H261 | 120.6° | 120.1° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H303 | C30 | H301 | 109.5° | 109.6° |
| H303 | C30 | H302 | 109.5° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H162 | N16 | H1 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 178.8° | 180.0° |
| N02 | C01 | C10 | C09 | 2.8° | 0.3° |
| N02 | C01 | C10 | H011 | 180.0° | 179.7° |
| C01 | N02 | C03 | C08 | 0.8° | 0.0° |
| N02 | C01 | C10 | H101 | 177.2° | 179.7° |
| N02 | C03 | C04 | C08 | 179.6° | 180.0° |
| N02 | C03 | C08 | C07 | 178.9° | 180.0° |
| N02 | C03 | C08 | C09 | 4.0° | 0.2° |
| N02 | C03 | C04 | C05 | 179.3° | 179.9° |
| N02 | C03 | C04 | N18 | 2.8° | 0.0° |
| C03 | N02 | C01 | C10 | 0.1° | 0.0° |
| C03 | N02 | C01 | H011 | 179.9° | 179.7° |
| C03 | C04 | C05 | C06 | 1.6° | 0.1° |
| C04 | C03 | C08 | C07 | 0.7° | 0.0° |
| C04 | C03 | C08 | C09 | 175.6° | 179.7° |
| C03 | C04 | C05 | N18 | 175.8° | 179.9° |
| C03 | C04 | N18 | C19 | 157.4° | 155.2° |
| C03 | C04 | C05 | H051 | 178.4° | 180.0° |
| C03 | C04 | N18 | H181 | 22.6° | 24.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.4° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | N18 | 177.4° | 180.0° |
| C05 | C06 | C07 | H071 | 178.6° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 176.4° | 179.7° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C07 | C08 | C03 | 1.9° | 0.1° |
| C07 | C06 | C05 | H051 | 179.7° | 179.9° |
| C07 | C08 | C09 | C03 | 174.5° | 179.8° |
| C07 | C08 | C09 | C10 | 178.8° | 179.8° |
| C07 | C08 | C09 | C11 | 11.7° | 0.2° |
| C08 | C07 | C06 | H061 | 178.6° | 180.0° |
| C08 | C09 | C10 | C11 | 168.9° | 179.5° |
| C08 | C09 | C11 | C12 | 148.0° | 130.3° |
| C08 | C09 | C10 | C01 | 6.2° | 0.5° |
| C08 | C09 | C11 | S17 | 48.9° | 50.0° |
| C09 | C08 | C07 | H071 | 3.6° | 0.3° |
| C08 | C09 | C10 | H101 | 173.8° | 179.5° |
| C10 | C09 | C11 | C12 | 44.0° | 50.2° |
| C09 | C10 | C01 | H101 | 180.0° | 180.0° |
| C10 | C09 | C08 | C03 | 6.6° | 0.5° |
| C10 | C09 | C11 | S17 | 119.1° | 129.5° |
| C09 | C10 | C01 | H011 | 177.2° | 180.0° |
| C09 | C11 | C12 | S17 | 164.4° | 179.7° |
| C09 | C11 | C12 | C13 | 172.3° | 180.0° |
| C09 | C11 | S17 | C14 | 172.8° | 180.0° |
| C11 | C09 | C10 | C01 | 175.1° | 180.0° |
| C11 | C09 | C08 | C03 | 173.8° | 180.0° |
| C11 | C09 | C10 | H101 | 4.9° | 0.0° |
| C09 | C11 | C12 | H121 | 7.7° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 6.3° | 0.0° |
| C12 | C11 | S17 | C14 | 6.5° | 0.3° |
| C11 | C12 | C13 | H131 | 173.7° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.2° | 180.0° |
| C12 | C13 | C14 | S17 | 1.8° | 0.2° |
| C13 | C12 | C11 | S17 | 7.9° | 0.3° |
| C13 | C14 | C15 | N16 | 135.2° | 90.0° |
| C13 | C14 | C15 | S17 | 178.9° | 179.8° |
| C13 | C14 | S17 | C11 | 2.7° | 0.3° |
| C14 | C13 | C12 | H121 | 173.7° | 180.0° |
| C13 | C14 | C15 | H151 | 15.5° | 150.0° |
| C13 | C14 | C15 | H152 | 105.2° | 30.0° |
| N16 | C15 | C14 | H151 | 119.7° | 120.0° |
| N16 | C15 | C14 | H152 | 119.6° | 120.0° |
| N16 | C15 | C14 | S17 | 45.9° | 89.7° |
| N16 | C15 | H151 | H152 | 120.9° | 120.0° |
| C15 | N16 | H162 | H1 | 120.0° | 123.9° |
| C15 | C14 | S17 | C11 | 176.4° | 179.9° |
| C15 | C14 | C13 | H131 | 0.8° | 0.0° |
| C14 | C15 | H151 | H152 | 121.0° | 120.0° |
| C14 | C15 | N16 | H162 | 180.0° | 56.0° |
| C14 | C15 | N16 | H1 | 60.0° | 180.0° |
| S17 | C14 | C13 | H131 | 178.2° | 179.8° |
| S17 | C14 | C15 | H151 | 165.6° | 30.3° |
| S17 | C14 | C15 | H152 | 73.7° | 150.3° |
| C05 | C04 | N18 | C19 | 18.8° | 24.9° |
| C05 | C04 | C03 | C08 | 1.1° | 0.0° |
| C04 | C05 | C06 | H061 | 179.7° | 179.9° |
| C05 | C04 | N18 | H181 | 161.2° | 155.1° |
| C04 | N18 | C19 | O20 | 2.8° | 5.7° |
| C04 | N18 | C19 | C21 | 176.2° | 174.4° |
| C04 | N18 | C19 | H181 | 180.0° | 180.0° |
| N18 | C04 | C03 | C08 | 177.6° | 180.0° |
| N18 | C04 | C05 | H051 | 2.6° | 0.1° |
| O20 | C19 | C21 | N18 | 179.0° | 179.9° |
| O20 | C19 | C21 | C22 | 137.3° | 179.7° |
| O20 | C19 | C21 | C26 | 46.0° | 0.1° |
| O20 | C19 | N18 | H181 | 177.1° | 174.4° |
| C19 | C21 | C22 | C26 | 176.7° | 179.7° |
| C19 | C21 | C22 | C23 | 179.1° | 180.0° |
| C19 | C21 | C26 | C25 | 178.1° | 179.8° |
| C19 | C21 | C22 | H221 | 0.9° | 0.1° |
| C19 | C21 | C26 | H261 | 1.9° | 0.0° |
| C21 | C19 | N18 | H181 | 3.8° | 5.6° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.2° | 0.0° |
| C22 | C21 | C26 | C25 | 1.5° | 0.6° |
| C22 | C21 | C19 | N18 | 41.8° | 0.3° |
| C21 | C22 | C23 | H231 | 178.8° | 179.9° |
| C22 | C21 | C26 | H261 | 178.5° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.0° | 0.0° |
| C22 | C23 | C24 | O27 | 178.6° | 180.0° |
| C23 | C22 | C21 | C26 | 2.4° | 0.3° |
| C23 | C24 | C25 | C26 | 1.9° | 0.3° |
| C23 | C24 | C25 | O27 | 177.6° | 180.0° |
| C23 | C24 | O27 | C28 | 165.5° | 4.8° |
| C24 | C23 | C22 | H221 | 178.9° | 179.9° |
| C23 | C24 | C25 | H251 | 178.1° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 179.8° |
| C26 | C25 | C24 | O27 | 179.5° | 179.7° |
| C25 | C26 | C21 | H261 | 180.0° | 179.7° |
| C25 | C24 | O27 | C28 | 16.9° | 175.2° |
| C24 | C25 | C26 | C21 | 0.7° | 0.6° |
| C25 | C24 | C23 | H231 | 179.0° | 179.9° |
| C24 | C25 | C26 | H261 | 179.3° | 179.7° |
| C24 | O27 | C28 | C29 | 167.1° | 84.7° |
| C24 | O27 | C28 | C30 | 74.1° | 155.3° |
| O27 | C24 | C23 | H231 | 1.4° | 0.1° |
| O27 | C24 | C25 | H251 | 0.5° | 0.0° |
| C24 | O27 | C28 | H281 | 48.2° | 35.3° |
| O27 | C28 | C29 | C30 | 119.6° | 120.1° |
| O27 | C28 | C29 | H281 | 120.0° | 120.0° |
| O27 | C28 | C30 | H281 | 123.3° | 120.0° |
| O27 | C28 | C29 | H293 | 180.0° | 60.0° |
| O27 | C28 | C29 | H292 | 60.0° | 60.0° |
| O27 | C28 | C29 | H291 | 60.0° | 180.0° |
| O27 | C28 | C30 | H303 | 180.0° | 59.9° |
| O27 | C28 | C30 | H301 | 60.0° | 180.0° |
| O27 | C28 | C30 | H302 | 60.0° | 60.0° |
| C29 | C28 | C30 | H281 | 120.4° | 119.9° |
| C28 | C29 | H293 | H292 | 120.0° | 119.9° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C29 | C28 | C30 | H303 | 63.6° | 180.0° |
| C29 | C28 | C30 | H301 | 176.4° | 59.9° |
| C29 | C28 | C30 | H302 | 56.4° | 60.1° |
| C30 | C28 | C29 | H293 | 60.4° | 180.0° |
| C30 | C28 | C29 | H292 | 59.6° | 60.1° |
| C30 | C28 | C29 | H291 | 179.6° | 59.9° |
| C28 | C30 | H303 | H301 | 120.0° | 120.1° |
| C28 | C30 | H303 | H302 | 120.0° | 119.9° |
| C28 | C30 | H301 | H302 | 120.0° | 119.9° |
| N18 | C19 | C21 | C26 | 134.9° | 180.0° |
| C03 | C08 | C07 | H071 | 178.1° | 179.9° |
| S17 | C11 | C12 | H121 | 172.1° | 179.8° |
| C26 | C21 | C22 | H221 | 177.6° | 179.8° |
| C21 | C26 | C25 | H251 | 179.3° | 179.7° |
| H011 | C01 | C10 | H101 | 2.8° | 0.0° |
| H051 | C05 | C06 | H061 | 0.3° | 0.0° |
| H061 | C06 | C07 | H071 | 1.4° | 0.0° |
| H121 | C12 | C13 | H131 | 6.3° | 0.0° |
| H151 | C15 | N16 | H162 | 60.3° | 63.9° |
| H151 | C15 | N16 | H1 | 59.7° | 60.0° |
| H152 | C15 | N16 | H162 | 60.4° | 176.1° |
| H152 | C15 | N16 | H1 | 179.7° | 60.0° |
| H221 | C22 | C23 | H231 | 1.2° | 0.0° |
| H251 | C25 | C26 | H261 | 0.7° | 0.1° |
| H281 | C28 | C29 | H293 | 60.0° | 60.0° |
| H281 | C28 | C29 | H292 | 180.0° | 180.0° |
| H281 | C28 | C29 | H291 | 60.0° | 60.0° |
| H281 | C28 | C30 | H303 | 56.8° | 60.1° |
| H281 | C28 | C30 | H301 | 63.2° | 60.0° |
| H281 | C28 | C30 | H302 | 176.8° | 180.0° |
| H293 | C29 | H292 | H291 | 120.0° | 120.1° |
| H303 | C30 | H301 | H302 | 120.0° | 120.0° |
