A1AOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | sing | 1.35Å | 1.35Å | |
| N20 | C18 | sing | 1.61Å | 1.61Å | |
| C19 | C17 | sing | 1.56Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | C16 | sing | 1.38Å | 1.38Å | |
| C16 | C15 | sing | 1.52Å | 1.52Å | |
| C15 | N11 | sing | 1.45Å | 1.45Å | |
| N11 | C10 | sing | 1.46Å | 1.46Å | |
| O14 | C09 | sing | 1.38Å | 1.38Å | |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | O07 | sing | 1.42Å | 1.42Å | |
| O07 | C01 | sing | 1.43Å | 1.43Å | |
| C01 | C02 | doub | 1.52Å | 1.52Å | Aromatic |
| C01 | C06 | sing | 1.54Å | 1.54Å | Aromatic |
| C02 | C03 | sing | 1.50Å | 1.50Å | Aromatic |
| C06 | C05 | doub | 1.54Å | 1.54Å | Aromatic |
| C03 | CL12 | sing | 1.75Å | 1.75Å | |
| C03 | C04 | doub | 1.52Å | 1.52Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.51Å | Aromatic |
| C05 | CL13 | sing | 1.78Å | 1.78Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.10Å | 1.10Å | |
| C08 | H081 | sing | 1.10Å | 1.10Å | |
| C09 | H091 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| N11 | H111 | sing | 1.00Å | 1.00Å | |
| N20 | H201 | sing | 1.00Å | 1.00Å | |
| O14 | H141 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N20 | C18 | 105.9° | 105.9° |
| N20 | C19 | C17 | 99.9° | 99.9° |
| N20 | C19 | H192 | 111.8° | 111.8° |
| N20 | C19 | H191 | 111.8° | 111.8° |
| C19 | N20 | H201 | 110.3° | 110.3° |
| N20 | C18 | C16 | 104.1° | 104.1° |
| N20 | C18 | H182 | 110.8° | 110.8° |
| N20 | C18 | H181 | 110.8° | 110.8° |
| C18 | N20 | H201 | 110.3° | 110.3° |
| C19 | C17 | C16 | 97.5° | 97.5° |
| C19 | C17 | C15 | 139.6° | 139.6° |
| C19 | C17 | H171 | 109.2° | 109.2° |
| C17 | C19 | H192 | 111.8° | 111.8° |
| C17 | C19 | H191 | 111.8° | 111.8° |
| C16 | C17 | C15 | 60.0° | 60.0° |
| C17 | C16 | C18 | 97.2° | 97.2° |
| C17 | C16 | C15 | 59.2° | 59.2° |
| C16 | C17 | H171 | 109.6° | 109.6° |
| C17 | C16 | H161 | 101.5° | 101.5° |
| C17 | C15 | C16 | 60.8° | 60.8° |
| C17 | C15 | N11 | 112.1° | 112.1° |
| C17 | C15 | H151 | 117.8° | 117.8° |
| C15 | C17 | H171 | 110.0° | 110.0° |
| C18 | C16 | C15 | 149.0° | 149.0° |
| C18 | C16 | H161 | 102.8° | 102.8° |
| C16 | C18 | H182 | 110.8° | 110.8° |
| C16 | C18 | H181 | 110.8° | 110.8° |
| C16 | C15 | N11 | 115.9° | 115.9° |
| C16 | C15 | H151 | 117.6° | 117.6° |
| C15 | C16 | H161 | 101.6° | 101.6° |
| C15 | N11 | C10 | 105.8° | 105.8° |
| N11 | C15 | H151 | 119.2° | 119.2° |
| C15 | N11 | H111 | 110.4° | 110.4° |
| N11 | C10 | C09 | 107.8° | 107.8° |
| N11 | C10 | H102 | 109.9° | 109.9° |
| N11 | C10 | H101 | 109.9° | 109.9° |
| C10 | N11 | H111 | 110.4° | 110.4° |
| O14 | C09 | C10 | 107.2° | 107.2° |
| O14 | C09 | C08 | 109.2° | 109.2° |
| O14 | C09 | H091 | 111.6° | 111.6° |
| C09 | O14 | H141 | 109.5° | 109.5° |
| C10 | C09 | C08 | 109.6° | 109.6° |
| C09 | C10 | H102 | 109.9° | 109.9° |
| C09 | C10 | H101 | 109.9° | 109.9° |
| C10 | C09 | H091 | 109.7° | 109.7° |
| C09 | C08 | O07 | 114.8° | 114.8° |
| C09 | C08 | H082 | 108.1° | 108.1° |
| C09 | C08 | H081 | 108.1° | 108.1° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | O07 | C01 | 117.4° | 117.4° |
| O07 | C08 | H082 | 108.1° | 108.1° |
| O07 | C08 | H081 | 108.1° | 108.1° |
| O07 | C01 | C02 | 119.8° | 119.8° |
| O07 | C01 | C06 | 122.5° | 122.5° |
| C02 | C01 | C06 | 117.7° | 117.7° |
| C01 | C02 | C03 | 120.4° | 120.4° |
| C01 | C02 | H021 | 119.8° | 119.8° |
| C01 | C06 | C05 | 121.3° | 121.3° |
| C01 | C06 | H061 | 119.4° | 119.4° |
| C02 | C03 | CL12 | 114.6° | 114.6° |
| C02 | C03 | C04 | 122.6° | 122.6° |
| C03 | C02 | H021 | 119.8° | 119.8° |
| C06 | C05 | C04 | 119.6° | 119.6° |
| C06 | C05 | CL13 | 123.0° | 123.0° |
| C05 | C06 | H061 | 119.3° | 119.3° |
| CL12 | C03 | C04 | 122.9° | 122.9° |
| C03 | C04 | C05 | 118.4° | 118.4° |
| C03 | C04 | H041 | 120.8° | 120.8° |
| C04 | C05 | CL13 | 117.4° | 117.4° |
| C05 | C04 | H041 | 120.8° | 120.8° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H082 | C08 | H081 | 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) |
| C19 | N20 | C18 | H201 | 119.4° | 119.4° |
| N20 | C19 | C17 | H192 | 118.4° | 118.4° |
| N20 | C19 | C17 | H191 | 118.4° | 118.4° |
| N20 | C19 | C17 | C16 | 52.2° | 52.2° |
| N20 | C19 | C17 | C15 | 103.6° | 103.6° |
| C19 | N20 | C18 | C16 | 8.8° | 8.8° |
| N20 | C19 | C17 | H171 | 61.6° | 61.6° |
| C19 | N20 | C18 | H182 | 110.4° | 110.4° |
| C19 | N20 | C18 | H181 | 127.9° | 127.9° |
| N20 | C19 | H192 | H191 | 124.5° | 124.5° |
| C18 | N20 | C19 | C17 | 27.1° | 27.1° |
| N20 | C18 | C16 | C17 | 40.6° | 40.6° |
| N20 | C18 | C16 | H182 | 119.1° | 119.1° |
| N20 | C18 | C16 | H181 | 119.1° | 119.1° |
| N20 | C18 | C16 | C15 | 78.2° | 78.2° |
| N20 | C18 | C16 | H161 | 63.0° | 63.0° |
| N20 | C18 | H182 | H181 | 122.5° | 122.5° |
| C18 | N20 | C19 | H192 | 91.3° | 91.3° |
| C18 | N20 | C19 | H191 | 145.5° | 145.5° |
| C19 | C17 | C16 | C15 | 144.2° | 144.2° |
| C19 | C17 | C16 | H171 | 113.5° | 113.5° |
| C19 | C17 | C15 | H171 | 165.2° | 165.2° |
| C19 | C17 | C16 | C18 | 57.2° | 57.2° |
| C19 | C17 | C15 | N11 | 44.8° | 44.8° |
| C19 | C17 | C15 | H151 | 171.2° | 171.2° |
| C19 | C17 | C16 | H161 | 47.5° | 47.4° |
| C17 | C19 | H192 | H191 | 124.4° | 124.4° |
| C17 | C19 | N20 | H201 | 92.3° | 92.3° |
| C16 | C17 | C15 | H171 | 101.7° | 101.7° |
| C17 | C16 | C18 | C15 | 37.6° | 37.6° |
| C17 | C16 | C18 | H161 | 103.6° | 103.6° |
| C17 | C16 | C15 | H161 | 96.6° | 96.6° |
| C16 | C17 | C15 | N11 | 108.2° | 108.2° |
| C16 | C17 | C15 | H151 | 107.8° | 107.8° |
| C17 | C16 | C18 | H182 | 78.6° | 78.6° |
| C17 | C16 | C18 | H181 | 159.7° | 159.7° |
| C16 | C17 | C19 | H192 | 66.2° | 66.2° |
| C16 | C17 | C19 | H191 | 170.7° | 170.7° |
| C17 | C15 | N11 | H151 | 143.5° | 143.5° |
| C17 | C15 | N11 | C10 | 160.1° | 160.1° |
| C15 | C17 | C19 | H192 | 14.8° | 14.8° |
| C15 | C17 | C19 | H191 | 138.0° | 138.0° |
| C17 | C15 | N11 | H111 | 80.4° | 80.4° |
| C18 | C16 | C15 | H161 | 141.4° | 141.4° |
| C18 | C16 | C15 | N11 | 146.8° | 146.8° |
| C18 | C16 | C15 | H151 | 63.3° | 63.3° |
| C18 | C16 | C17 | H171 | 56.3° | 56.3° |
| C16 | C18 | H182 | H181 | 122.5° | 122.5° |
| C16 | C18 | N20 | H201 | 128.2° | 128.2° |
| C16 | C15 | N11 | H151 | 149.4° | 149.4° |
| C16 | C15 | N11 | C10 | 132.7° | 132.7° |
| C15 | C16 | C18 | H182 | 40.9° | 40.9° |
| C15 | C16 | C18 | H181 | 162.7° | 162.7° |
| C16 | C15 | N11 | H111 | 13.3° | 13.3° |
| C15 | N11 | C10 | H111 | 119.4° | 119.4° |
| C15 | N11 | C10 | C09 | 134.8° | 134.8° |
| C15 | N11 | C10 | H102 | 15.1° | 15.1° |
| C15 | N11 | C10 | H101 | 105.5° | 105.5° |
| N11 | C15 | C17 | H171 | 150.1° | 150.1° |
| N11 | C15 | C16 | H161 | 5.4° | 5.4° |
| N11 | C10 | C09 | O14 | 31.9° | 31.9° |
| N11 | C10 | C09 | H102 | 119.7° | 119.7° |
| N11 | C10 | C09 | H101 | 119.7° | 119.7° |
| N11 | C10 | C09 | C08 | 150.2° | 150.2° |
| N11 | C10 | H102 | H101 | 120.8° | 120.8° |
| C10 | N11 | C15 | H151 | 16.7° | 16.7° |
| N11 | C10 | C09 | H091 | 89.5° | 89.5° |
| O14 | C09 | C10 | C08 | 118.4° | 118.4° |
| O14 | C09 | C10 | H091 | 121.3° | 121.3° |
| O14 | C09 | C08 | H091 | 122.4° | 122.4° |
| O14 | C09 | C08 | O07 | 176.5° | 176.5° |
| O14 | C09 | C10 | H102 | 151.6° | 151.6° |
| O14 | C09 | C10 | H101 | 87.9° | 87.9° |
| O14 | C09 | C08 | H082 | 62.7° | 62.7° |
| O14 | C09 | C08 | H081 | 55.7° | 55.7° |
| C10 | C09 | C08 | H091 | 120.4° | 120.4° |
| C10 | C09 | C08 | O07 | 66.4° | 66.4° |
| C09 | C10 | H102 | H101 | 120.8° | 120.8° |
| C10 | C09 | C08 | H082 | 54.4° | 54.4° |
| C10 | C09 | C08 | H081 | 172.8° | 172.8° |
| C09 | C10 | N11 | H111 | 105.8° | 105.8° |
| C10 | C09 | O14 | H141 | 180.0° | 180.0° |
| C09 | C08 | O07 | H082 | 120.8° | 120.8° |
| C09 | C08 | O07 | H081 | 120.8° | 120.8° |
| C09 | C08 | O07 | C01 | 177.6° | 177.6° |
| C08 | C09 | C10 | H102 | 90.0° | 90.0° |
| C08 | C09 | C10 | H101 | 30.5° | 30.5° |
| C09 | C08 | H082 | H081 | 117.5° | 117.5° |
| C08 | C09 | O14 | H141 | 61.3° | 61.3° |
| C08 | O07 | C01 | C02 | 12.6° | 12.6° |
| C08 | O07 | C01 | C06 | 167.8° | 167.8° |
| O07 | C08 | H082 | H081 | 117.6° | 117.6° |
| O07 | C08 | C09 | H091 | 54.1° | 54.1° |
| O07 | C01 | C02 | C06 | 179.6° | 179.6° |
| O07 | C01 | C02 | C03 | 179.8° | 179.8° |
| O07 | C01 | C06 | C05 | 179.8° | 179.8° |
| O07 | C01 | C02 | H021 | 0.2° | 0.2° |
| O07 | C01 | C06 | H061 | 0.2° | 0.2° |
| C01 | O07 | C08 | H082 | 61.7° | 61.7° |
| C01 | O07 | C08 | H081 | 56.8° | 56.8° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.5° | 0.5° |
| C01 | C02 | C03 | CL12 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | C01 | C06 | H061 | 179.5° | 179.5° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 1.0° | 1.0° |
| C01 | C06 | C05 | CL13 | 179.1° | 179.1° |
| C06 | C01 | C02 | H021 | 179.9° | 179.9° |
| C02 | C03 | CL12 | C04 | 179.9° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.6° |
| C02 | C03 | C04 | H041 | 179.4° | 179.4° |
| C06 | C05 | C04 | C03 | 1.0° | 1.0° |
| C06 | C05 | C04 | CL13 | 178.2° | 178.2° |
| C06 | C05 | C04 | H041 | 179.0° | 179.0° |
| CL12 | C03 | C04 | C05 | 179.3° | 179.3° |
| CL12 | C03 | C02 | H021 | 0.2° | 0.2° |
| CL12 | C03 | C04 | H041 | 0.7° | 0.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | CL13 | 179.2° | 179.2° |
| C04 | C03 | C02 | H021 | 179.8° | 179.8° |
| C04 | C05 | C06 | H061 | 179.0° | 179.0° |
| CL13 | C05 | C04 | H041 | 0.8° | 0.8° |
| CL13 | C05 | C06 | H061 | 0.9° | 0.9° |
| H102 | C10 | C09 | H091 | 30.3° | 30.3° |
| H102 | C10 | N11 | H111 | 134.5° | 134.5° |
| H101 | C10 | C09 | H091 | 150.8° | 150.8° |
| H101 | C10 | N11 | H111 | 14.0° | 14.0° |
| H151 | C15 | C17 | H171 | 6.1° | 6.1° |
| H151 | C15 | C16 | H161 | 155.3° | 155.3° |
| H151 | C15 | N11 | H111 | 136.1° | 136.1° |
| H171 | C17 | C16 | H161 | 161.0° | 160.9° |
| H171 | C17 | C19 | H192 | 179.9° | 179.9° |
| H171 | C17 | C19 | H191 | 56.8° | 56.8° |
| H082 | C08 | C09 | H091 | 174.9° | 174.9° |
| H081 | C08 | C09 | H091 | 66.7° | 66.7° |
| H091 | C09 | O14 | H141 | 59.8° | 59.8° |
| H161 | C16 | C18 | H182 | 177.8° | 177.9° |
| H161 | C16 | C18 | H181 | 56.1° | 56.1° |
| H182 | C18 | N20 | H201 | 9.1° | 9.1° |
| H181 | C18 | N20 | H201 | 112.7° | 112.7° |
| H192 | C19 | N20 | H201 | 149.3° | 149.3° |
| H191 | C19 | N20 | H201 | 26.1° | 26.1° |
