A1L81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.41Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.41Å | 1.40Å | Aromatic |
| C01 | N08 | sing | 1.34Å | 1.49Å | |
| C02 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | O07 | sing | 1.35Å | 1.39Å | |
| C03 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | N11 | sing | 1.34Å | 1.50Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C09 | sing | 1.51Å | 1.49Å | |
| N08 | O13 | doub | 1.22Å | 1.21Å | |
| N08 | O14 | sing | 1.22Å | 1.20Å | |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | N12 | sing | 1.35Å | 1.39Å | |
| C10 | O17 | doub | 1.21Å | 1.22Å | |
| N11 | O15 | doub | 1.22Å | 1.21Å | |
| N11 | O16 | sing | 1.22Å | 1.20Å | |
| C18 | N12 | sing | 1.47Å | 1.49Å | |
| C18 | C20 | sing | 1.53Å | 1.57Å | |
| C21 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C22 | C23 | sing | 1.51Å | 1.56Å | |
| C23 | O24 | doub | 1.21Å | 1.25Å | |
| C23 | O25 | sing | 1.34Å | 1.25Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | 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 | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O25 | H3 | sing | 0.97Å | 0.95Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| O16 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.8° | 119.6° |
| C02 | C01 | N08 | 122.2° | 120.2° |
| C01 | C02 | C03 | 117.9° | 119.3° |
| C01 | C02 | O07 | 121.9° | 120.3° |
| C06 | C01 | N08 | 117.0° | 120.2° |
| C01 | C06 | C05 | 121.7° | 120.4° |
| C01 | C06 | H061 | 119.2° | 119.8° |
| C01 | N08 | O13 | 118.0° | 120.0° |
| C01 | N08 | O14 | 117.7° | 120.0° |
| C03 | C02 | O07 | 120.2° | 120.4° |
| C02 | C03 | C04 | 121.2° | 119.7° |
| C02 | C03 | N11 | 123.6° | 120.2° |
| C02 | O07 | H071 | 109.5° | 114.1° |
| C04 | C03 | N11 | 115.2° | 120.2° |
| C03 | C04 | C05 | 121.5° | 120.3° |
| C03 | C04 | H041 | 119.2° | 119.8° |
| C03 | N11 | O15 | 114.4° | 120.0° |
| C03 | N11 | O16 | 120.4° | 120.0° |
| C04 | C05 | C06 | 116.9° | 120.8° |
| C04 | C05 | C09 | 120.6° | 119.6° |
| C05 | C04 | H041 | 119.2° | 119.8° |
| C06 | C05 | C09 | 122.4° | 119.6° |
| C05 | C06 | H061 | 119.2° | 119.8° |
| C05 | C09 | C10 | 106.5° | 109.5° |
| C05 | C09 | H092 | 110.2° | 109.5° |
| C05 | C09 | H091 | 110.2° | 109.5° |
| O13 | N08 | O14 | 124.3° | 120.0° |
| N08 | O14 | H1 | 109.5° | 117.0° |
| C09 | C10 | N12 | 121.4° | 120.0° |
| C09 | C10 | O17 | 117.9° | 120.0° |
| C10 | C09 | H092 | 110.2° | 109.5° |
| C10 | C09 | H091 | 110.2° | 109.4° |
| N12 | C10 | O17 | 120.6° | 120.0° |
| C10 | N12 | C18 | 124.7° | 120.0° |
| C10 | N12 | H121 | 117.6° | 120.1° |
| O15 | N11 | O16 | 125.2° | 120.0° |
| N11 | O16 | H2 | 109.5° | 117.1° |
| N12 | C18 | C20 | 114.0° | 109.5° |
| C18 | N12 | H121 | 117.7° | 119.9° |
| N12 | C18 | H182 | 108.3° | 109.5° |
| N12 | C18 | H181 | 108.3° | 109.5° |
| C18 | C20 | C21 | 115.5° | 109.5° |
| C18 | C20 | H202 | 108.0° | 109.5° |
| C18 | C20 | H201 | 107.9° | 109.5° |
| C20 | C18 | H182 | 108.3° | 109.5° |
| C20 | C18 | H181 | 108.3° | 109.5° |
| C21 | C19 | C22 | 115.1° | 109.4° |
| C19 | C21 | C20 | 115.8° | 109.5° |
| C19 | C21 | H212 | 107.9° | 109.5° |
| C19 | C21 | H211 | 107.9° | 109.5° |
| C21 | C19 | H192 | 108.0° | 109.5° |
| C21 | C19 | H191 | 108.1° | 109.5° |
| C19 | C22 | C23 | 113.0° | 109.4° |
| C19 | C22 | H222 | 108.6° | 109.5° |
| C19 | C22 | H221 | 108.6° | 109.4° |
| C22 | C19 | H192 | 108.1° | 109.5° |
| C22 | C19 | H191 | 108.1° | 109.5° |
| C21 | C20 | H202 | 108.0° | 109.4° |
| C21 | C20 | H201 | 108.0° | 109.5° |
| C20 | C21 | H212 | 107.8° | 109.5° |
| C20 | C21 | H211 | 107.8° | 109.4° |
| C22 | C23 | O24 | 117.0° | 120.0° |
| C22 | C23 | O25 | 117.5° | 120.0° |
| C23 | C22 | H222 | 108.6° | 109.5° |
| C23 | C22 | H221 | 108.6° | 109.5° |
| O24 | C23 | O25 | 125.5° | 120.0° |
| C23 | O25 | H3 | 109.5° | 117.0° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N08 | 179.9° | 179.7° |
| C01 | C02 | C03 | O07 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | N11 | 179.8° | 180.0° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C02 | C01 | N08 | O13 | 165.4° | 180.0° |
| C02 | C01 | N08 | O14 | 14.2° | 0.0° |
| C02 | C01 | C06 | H061 | 179.4° | 180.0° |
| C01 | C02 | O07 | H071 | 180.0° | 90.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C06 | C01 | C02 | O07 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | C09 | 179.1° | 180.0° |
| C06 | C01 | N08 | O13 | 14.4° | 0.3° |
| C06 | C01 | N08 | O14 | 165.9° | 179.7° |
| N08 | C01 | C02 | C03 | 179.9° | 179.7° |
| N08 | C01 | C02 | O07 | 0.2° | 0.3° |
| N08 | C01 | C06 | C05 | 179.5° | 179.7° |
| C01 | N08 | O13 | O14 | 179.6° | 180.0° |
| N08 | C01 | C06 | H061 | 0.5° | 0.3° |
| C01 | N08 | O14 | H1 | 179.6° | 179.9° |
| C02 | C03 | C04 | N11 | 179.9° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | N11 | O15 | 131.6° | 180.0° |
| C02 | C03 | N11 | O16 | 48.1° | 0.0° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C03 | C02 | O07 | H071 | 0.1° | 89.9° |
| O07 | C02 | C03 | C04 | 179.9° | 180.0° |
| O07 | C02 | C03 | N11 | 0.3° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C03 | C04 | C05 | C09 | 179.0° | 180.0° |
| C04 | C03 | N11 | O15 | 48.2° | 0.1° |
| C04 | C03 | N11 | O16 | 132.1° | 179.9° |
| N11 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | N11 | O15 | O16 | 179.7° | 180.0° |
| N11 | C03 | C04 | H041 | 0.3° | 0.0° |
| C03 | N11 | O16 | H2 | 179.6° | 180.0° |
| C04 | C05 | C06 | C09 | 178.0° | 180.0° |
| C04 | C05 | C09 | C10 | 65.2° | 90.0° |
| C04 | C05 | C06 | H061 | 178.9° | 180.0° |
| C04 | C05 | C09 | H092 | 175.3° | 30.0° |
| C04 | C05 | C09 | H091 | 54.4° | 150.1° |
| C06 | C05 | C09 | C10 | 112.8° | 90.0° |
| C06 | C05 | C04 | H041 | 179.0° | 180.0° |
| C06 | C05 | C09 | H092 | 6.7° | 150.0° |
| C06 | C05 | C09 | H091 | 127.7° | 30.0° |
| C05 | C09 | C10 | H092 | 119.5° | 120.0° |
| C05 | C09 | C10 | H091 | 119.5° | 120.0° |
| C05 | C09 | C10 | N12 | 75.0° | 180.0° |
| C05 | C09 | C10 | O17 | 102.1° | 0.3° |
| C09 | C05 | C04 | H041 | 1.0° | 0.0° |
| C09 | C05 | C06 | H061 | 1.0° | 0.1° |
| C05 | C09 | H092 | H091 | 121.4° | 120.1° |
| O13 | N08 | O14 | H1 | 0.0° | 0.1° |
| C09 | C10 | N12 | O17 | 177.0° | 179.7° |
| C09 | C10 | N12 | C18 | 178.6° | 179.7° |
| C09 | C10 | N12 | H121 | 1.4° | 0.3° |
| C10 | C09 | H092 | H091 | 121.4° | 119.9° |
| C10 | N12 | C18 | H121 | 180.0° | 180.0° |
| C10 | N12 | C18 | C20 | 152.1° | 180.0° |
| N12 | C10 | C09 | H092 | 165.5° | 60.0° |
| N12 | C10 | C09 | H091 | 44.5° | 60.0° |
| C10 | N12 | C18 | H182 | 31.4° | 60.0° |
| C10 | N12 | C18 | H181 | 87.3° | 60.0° |
| O17 | C10 | N12 | C18 | 1.5° | 0.0° |
| O17 | C10 | N12 | H121 | 178.5° | 180.0° |
| O17 | C10 | C09 | H092 | 17.4° | 120.3° |
| O17 | C10 | C09 | H091 | 138.4° | 119.7° |
| O15 | N11 | O16 | H2 | 0.0° | 0.0° |
| N12 | C18 | C20 | H182 | 120.7° | 120.0° |
| N12 | C18 | C20 | H181 | 120.7° | 120.0° |
| N12 | C18 | C20 | C21 | 54.2° | 180.0° |
| N12 | C18 | C20 | H202 | 175.1° | 60.0° |
| N12 | C18 | C20 | H201 | 66.7° | 60.0° |
| N12 | C18 | H182 | H181 | 118.0° | 120.0° |
| C18 | C20 | C21 | C19 | 81.1° | 180.0° |
| C18 | C20 | C21 | H202 | 120.9° | 120.0° |
| C18 | C20 | C21 | H201 | 120.9° | 120.0° |
| C20 | C18 | N12 | H121 | 27.9° | 0.0° |
| C18 | C20 | H202 | H201 | 117.2° | 120.0° |
| C18 | C20 | C21 | H212 | 39.8° | 60.0° |
| C18 | C20 | C21 | H211 | 158.0° | 60.0° |
| C20 | C18 | H182 | H181 | 117.9° | 120.0° |
| C21 | C19 | C22 | H192 | 120.8° | 120.0° |
| C21 | C19 | C22 | H191 | 120.8° | 120.0° |
| C19 | C21 | C20 | H212 | 120.9° | 120.0° |
| C19 | C21 | C20 | H211 | 120.9° | 120.0° |
| C21 | C19 | C22 | C23 | 170.6° | 180.0° |
| C19 | C21 | C20 | H202 | 39.8° | 60.0° |
| C19 | C21 | C20 | H201 | 158.0° | 60.0° |
| C19 | C21 | H212 | H211 | 117.1° | 120.0° |
| C21 | C19 | C22 | H222 | 68.9° | 60.0° |
| C21 | C19 | C22 | H221 | 50.0° | 60.1° |
| C21 | C19 | H192 | H191 | 117.5° | 120.0° |
| C22 | C19 | C21 | C20 | 58.5° | 180.0° |
| C19 | C22 | C23 | H222 | 120.5° | 120.0° |
| C19 | C22 | C23 | H221 | 120.5° | 119.9° |
| C19 | C22 | C23 | O24 | 152.2° | 0.0° |
| C19 | C22 | C23 | O25 | 27.6° | 180.0° |
| C22 | C19 | C21 | H212 | 179.4° | 60.0° |
| C22 | C19 | C21 | H211 | 62.4° | 60.0° |
| C19 | C22 | H222 | H221 | 118.3° | 120.0° |
| C22 | C19 | H192 | H191 | 117.5° | 120.0° |
| C21 | C20 | H202 | H201 | 117.3° | 120.0° |
| C20 | C21 | H212 | H211 | 117.1° | 120.0° |
| C21 | C20 | C18 | H182 | 66.5° | 60.0° |
| C21 | C20 | C18 | H181 | 174.9° | 60.0° |
| C20 | C21 | C19 | H192 | 179.3° | 60.0° |
| C20 | C21 | C19 | H191 | 62.3° | 60.0° |
| C22 | C23 | O24 | O25 | 179.8° | 180.0° |
| C23 | C22 | H222 | H221 | 118.4° | 120.0° |
| C23 | C22 | C19 | H192 | 49.8° | 60.0° |
| C23 | C22 | C19 | H191 | 68.6° | 60.0° |
| C22 | C23 | O25 | H3 | 179.8° | 180.0° |
| O24 | C23 | C22 | H222 | 31.7° | 120.0° |
| O24 | C23 | C22 | H221 | 87.2° | 120.0° |
| O24 | C23 | O25 | H3 | 0.0° | 0.0° |
| O25 | C23 | C22 | H222 | 148.1° | 60.0° |
| O25 | C23 | C22 | H221 | 92.9° | 60.1° |
| H121 | N12 | C18 | H182 | 148.6° | 120.0° |
| H121 | N12 | C18 | H181 | 92.7° | 120.0° |
| H202 | C20 | C21 | H212 | 160.7° | 60.0° |
| H202 | C20 | C21 | H211 | 81.1° | 180.0° |
| H202 | C20 | C18 | H182 | 54.4° | 60.0° |
| H202 | C20 | C18 | H181 | 64.2° | 180.0° |
| H201 | C20 | C21 | H212 | 81.1° | 180.0° |
| H201 | C20 | C21 | H211 | 37.1° | 60.0° |
| H201 | C20 | C18 | H182 | 172.6° | 180.0° |
| H201 | C20 | C18 | H181 | 54.0° | 60.0° |
| H212 | C21 | C19 | H192 | 59.8° | 180.0° |
| H212 | C21 | C19 | H191 | 58.6° | 60.0° |
| H211 | C21 | C19 | H192 | 58.4° | 60.0° |
| H211 | C21 | C19 | H191 | 176.8° | 180.0° |
| H222 | C22 | C19 | H192 | 170.3° | 180.0° |
| H222 | C22 | C19 | H191 | 51.9° | 60.0° |
| H221 | C22 | C19 | H192 | 70.8° | 59.9° |
| H221 | C22 | C19 | H191 | 170.9° | 180.0° |
