A1C0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
| N01 | C06 | sing | 1.33Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C18 | sing | 1.52Å | 1.51Å | |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C20 | sing | 1.51Å | 1.52Å | |
| C04 | N05 | sing | 1.33Å | 1.37Å | Aromatic |
| C04 | C12 | sing | 1.48Å | 1.49Å | |
| N05 | C06 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.40Å | |
| N07 | C08 | sing | 1.48Å | 1.46Å | |
| N07 | C10 | sing | 1.48Å | 1.46Å | |
| C08 | C09 | sing | 1.54Å | 1.53Å | |
| C08 | C11 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | S21 | sing | 1.76Å | 1.79Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C19 | C20 | sing | 1.54Å | 1.53Å | |
| S21 | N22 | sing | 1.66Å | 1.75Å | |
| S21 | O23 | doub | 1.42Å | 1.47Å | |
| S21 | O24 | doub | 1.42Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 115.8° | 120.9° |
| N01 | C02 | C03 | 123.9° | 119.2° |
| N01 | C02 | C18 | 124.5° | 131.2° |
| N01 | C06 | N05 | 125.1° | 121.8° |
| N01 | C06 | N07 | 117.3° | 119.1° |
| C03 | C02 | C18 | 111.6° | 109.7° |
| C02 | C03 | C04 | 116.6° | 118.6° |
| C02 | C03 | C20 | 109.7° | 109.9° |
| C02 | C18 | C19 | 103.5° | 105.1° |
| C02 | C18 | H181 | 111.0° | 110.3° |
| C02 | C18 | H182 | 111.0° | 110.3° |
| C04 | C03 | C20 | 133.7° | 131.4° |
| C03 | C04 | N05 | 120.5° | 118.9° |
| C03 | C04 | C12 | 125.5° | 120.6° |
| C03 | C20 | C19 | 104.0° | 105.3° |
| C03 | C20 | H201 | 110.8° | 110.3° |
| C03 | C20 | H202 | 110.9° | 110.4° |
| N05 | C04 | C12 | 114.0° | 120.5° |
| C04 | N05 | C06 | 118.1° | 120.5° |
| C04 | C12 | C13 | 122.3° | 120.1° |
| C04 | C12 | C17 | 119.9° | 120.1° |
| N05 | C06 | N07 | 117.6° | 119.1° |
| C06 | N07 | C08 | 131.4° | 111.0° |
| C06 | N07 | C10 | 131.3° | 111.0° |
| C08 | N07 | C10 | 91.4° | 90.7° |
| N07 | C08 | C09 | 90.6° | 86.2° |
| N07 | C08 | C11 | 116.4° | 113.8° |
| N07 | C08 | H081 | 111.7° | 113.8° |
| N07 | C10 | C09 | 90.7° | 86.3° |
| N07 | C10 | H101 | 113.9° | 113.8° |
| N07 | C10 | H102 | 113.9° | 113.8° |
| C09 | C08 | C11 | 115.4° | 113.8° |
| C08 | C09 | C10 | 86.5° | 86.3° |
| C09 | C08 | H081 | 110.8° | 113.7° |
| C08 | C09 | H091 | 114.8° | 113.7° |
| C08 | C09 | H092 | 114.9° | 113.7° |
| C11 | C08 | H081 | 110.6° | 113.0° |
| C08 | C11 | H111 | 109.5° | 109.4° |
| C08 | C11 | H112 | 109.5° | 109.5° |
| C08 | C11 | H113 | 109.4° | 109.4° |
| C09 | C10 | H101 | 113.9° | 113.7° |
| C09 | C10 | H102 | 114.0° | 113.7° |
| C10 | C09 | H091 | 114.9° | 113.7° |
| C10 | C09 | H092 | 114.8° | 113.8° |
| C13 | C12 | C17 | 117.8° | 119.8° |
| C12 | C13 | C14 | 121.4° | 119.8° |
| C12 | C13 | H131 | 119.3° | 120.1° |
| C12 | C17 | C16 | 121.3° | 119.9° |
| C12 | C17 | H171 | 119.3° | 120.1° |
| C13 | C14 | C15 | 119.8° | 120.2° |
| C14 | C13 | H131 | 119.3° | 120.1° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C14 | C15 | H151 | 120.0° | 119.9° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | S21 | 120.7° | 119.9° |
| C16 | C15 | H151 | 120.1° | 119.9° |
| C17 | C16 | S21 | 119.5° | 119.9° |
| C16 | C17 | H171 | 119.4° | 120.0° |
| C16 | S21 | N22 | 105.0° | 107.2° |
| C16 | S21 | O23 | 107.2° | 106.4° |
| C16 | S21 | O24 | 107.3° | 106.4° |
| C18 | C19 | C20 | 107.2° | 102.4° |
| C19 | C18 | H181 | 110.9° | 110.4° |
| C19 | C18 | H182 | 110.9° | 110.3° |
| C18 | C19 | H191 | 110.0° | 110.8° |
| C18 | C19 | H192 | 110.1° | 110.8° |
| C19 | C20 | H201 | 110.8° | 110.3° |
| C19 | C20 | H202 | 110.8° | 110.3° |
| C20 | C19 | H191 | 110.0° | 110.8° |
| C20 | C19 | H192 | 110.0° | 110.7° |
| N22 | S21 | O23 | 107.3° | 106.4° |
| N22 | S21 | O24 | 107.8° | 106.4° |
| S21 | N22 | H221 | 109.5° | 120.0° |
| S21 | N22 | H222 | 109.5° | 120.0° |
| O23 | S21 | O24 | 121.1° | 123.2° |
| H101 | C10 | H102 | 109.4° | 112.9° |
| H201 | C20 | H202 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 113.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 110.4° |
| H191 | C19 | H192 | 109.5° | 110.9° |
| H221 | N22 | H222 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C18 | 180.0° | 180.0° |
| N01 | C02 | C03 | C04 | 0.1° | 0.0° |
| N01 | C02 | C03 | C20 | 179.9° | 180.0° |
| C02 | N01 | C06 | N05 | 0.1° | 0.0° |
| C02 | N01 | C06 | N07 | 179.9° | 180.0° |
| N01 | C02 | C18 | C19 | 167.9° | 162.9° |
| N01 | C02 | C18 | H181 | 48.9° | 43.9° |
| N01 | C02 | C18 | H182 | 73.1° | 78.2° |
| C06 | N01 | C02 | C03 | 0.1° | 0.0° |
| C06 | N01 | C02 | C18 | 179.9° | 179.9° |
| N01 | C06 | N05 | C04 | 0.1° | 0.0° |
| N01 | C06 | N05 | N07 | 179.8° | 180.0° |
| N01 | C06 | N07 | C08 | 172.0° | 180.0° |
| N01 | C06 | N07 | C10 | 27.4° | 80.8° |
| C02 | C03 | C04 | C20 | 179.8° | 179.9° |
| C02 | C03 | C04 | N05 | 0.0° | 0.0° |
| C02 | C03 | C04 | C12 | 179.8° | 180.0° |
| C03 | C02 | C18 | C19 | 12.1° | 17.1° |
| C02 | C03 | C20 | C19 | 12.2° | 17.0° |
| C02 | C03 | C20 | H201 | 106.9° | 101.9° |
| C02 | C03 | C20 | H202 | 131.4° | 136.0° |
| C03 | C02 | C18 | H181 | 131.1° | 136.0° |
| C03 | C02 | C18 | H182 | 106.9° | 101.8° |
| C18 | C02 | C03 | C04 | 179.9° | 179.9° |
| C18 | C02 | C03 | C20 | 0.1° | 0.0° |
| C02 | C18 | C19 | H181 | 119.0° | 118.9° |
| C02 | C18 | C19 | H182 | 119.1° | 118.9° |
| C02 | C18 | C19 | C20 | 19.4° | 26.1° |
| C02 | C18 | H181 | H182 | 122.8° | 122.1° |
| C02 | C18 | C19 | H191 | 100.3° | 144.3° |
| C02 | C18 | C19 | H192 | 139.0° | 92.1° |
| C03 | C04 | N05 | C12 | 179.8° | 180.0° |
| C03 | C04 | N05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C12 | C13 | 35.1° | 41.9° |
| C03 | C04 | C12 | C17 | 146.0° | 138.1° |
| C04 | C03 | C20 | C19 | 168.0° | 162.9° |
| C04 | C03 | C20 | H201 | 72.9° | 78.2° |
| C04 | C03 | C20 | H202 | 48.8° | 43.9° |
| C20 | C03 | C04 | N05 | 179.8° | 179.9° |
| C20 | C03 | C04 | C12 | 0.4° | 0.1° |
| C03 | C20 | C19 | C18 | 19.5° | 26.1° |
| C03 | C20 | C19 | H201 | 119.1° | 118.9° |
| C03 | C20 | C19 | H202 | 119.2° | 119.0° |
| C03 | C20 | H201 | H202 | 122.6° | 122.1° |
| C03 | C20 | C19 | H191 | 100.1° | 144.4° |
| C03 | C20 | C19 | H192 | 139.2° | 92.1° |
| C04 | N05 | C06 | N07 | 179.9° | 180.0° |
| N05 | C04 | C12 | C13 | 144.7° | 138.1° |
| N05 | C04 | C12 | C17 | 34.2° | 41.9° |
| C12 | C04 | N05 | C06 | 179.9° | 180.0° |
| C04 | C12 | C13 | C17 | 178.9° | 180.0° |
| C04 | C12 | C13 | C14 | 179.7° | 180.0° |
| C04 | C12 | C17 | C16 | 179.6° | 179.5° |
| C04 | C12 | C13 | H131 | 0.3° | 0.3° |
| C04 | C12 | C17 | H171 | 0.3° | 0.0° |
| N05 | C06 | N07 | C08 | 7.8° | 0.0° |
| N05 | C06 | N07 | C10 | 152.4° | 99.3° |
| C06 | N07 | C08 | C10 | 154.2° | 112.9° |
| C06 | N07 | C08 | C09 | 161.0° | 137.6° |
| C06 | N07 | C08 | C11 | 80.1° | 108.1° |
| C06 | N07 | C10 | C09 | 161.1° | 137.6° |
| C06 | N07 | C10 | H101 | 82.2° | 23.2° |
| C06 | N07 | C10 | H102 | 44.4° | 108.1° |
| C06 | N07 | C08 | H081 | 48.3° | 23.3° |
| N07 | C08 | C09 | C11 | 119.8° | 114.3° |
| N07 | C08 | C09 | H081 | 113.6° | 114.4° |
| N07 | C08 | C11 | H081 | 128.9° | 131.8° |
| C08 | N07 | C10 | C09 | 6.8° | 24.7° |
| C08 | N07 | C10 | H101 | 123.6° | 89.7° |
| C08 | N07 | C10 | H102 | 109.9° | 139.0° |
| N07 | C08 | C09 | H091 | 122.4° | 90.7° |
| N07 | C08 | C09 | H092 | 109.3° | 138.1° |
| N07 | C08 | C11 | H111 | 180.0° | 176.1° |
| N07 | C08 | C11 | H112 | 60.0° | 63.9° |
| N07 | C08 | C11 | H113 | 60.0° | 56.1° |
| C10 | N07 | C08 | C11 | 125.8° | 139.0° |
| N07 | C10 | C09 | H101 | 116.7° | 114.4° |
| N07 | C10 | C09 | H102 | 116.7° | 114.5° |
| N07 | C10 | H101 | H102 | 128.9° | 131.8° |
| C10 | N07 | C08 | H081 | 105.9° | 89.6° |
| N07 | C10 | C09 | H091 | 122.4° | 90.6° |
| N07 | C10 | C09 | H092 | 109.3° | 138.1° |
| C09 | C08 | C11 | H081 | 126.7° | 131.7° |
| C08 | C09 | C10 | H091 | 115.8° | 114.3° |
| C08 | C09 | C10 | H092 | 115.9° | 114.3° |
| C08 | C09 | C10 | H101 | 123.3° | 90.6° |
| C08 | C09 | C10 | H102 | 110.2° | 138.2° |
| C08 | C09 | H091 | H092 | 130.9° | 131.6° |
| C09 | C08 | C11 | H111 | 75.6° | 79.5° |
| C09 | C08 | C11 | H112 | 164.4° | 160.5° |
| C09 | C08 | C11 | H113 | 44.4° | 40.4° |
| C11 | C08 | C09 | C10 | 126.3° | 138.0° |
| C11 | C08 | C09 | H091 | 117.8° | 23.6° |
| C11 | C08 | C09 | H092 | 10.5° | 107.6° |
| C08 | C11 | H111 | H112 | 120.0° | 120.0° |
| C08 | C11 | H111 | H113 | 120.0° | 119.9° |
| C08 | C11 | H112 | H113 | 120.0° | 120.0° |
| C09 | C10 | H101 | H102 | 128.9° | 131.5° |
| C10 | C09 | C08 | H081 | 107.0° | 90.7° |
| C10 | C09 | H091 | H092 | 130.9° | 131.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C12 | C17 | C16 | 0.7° | 0.5° |
| C13 | C12 | C17 | H171 | 179.3° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 179.7° |
| C17 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C17 | C16 | C15 | 0.4° | 0.7° |
| C12 | C17 | C16 | H171 | 180.0° | 179.5° |
| C12 | C17 | C16 | S21 | 179.8° | 179.2° |
| C17 | C12 | C13 | H131 | 179.2° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H151 | 179.8° | 179.4° |
| C14 | C15 | C16 | H151 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.5° |
| C14 | C15 | C16 | S21 | 179.9° | 179.5° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C15 | C16 | C17 | S21 | 179.8° | 180.0° |
| C15 | C16 | S21 | N22 | 101.0° | 90.0° |
| C15 | C16 | S21 | O23 | 145.1° | 156.5° |
| C15 | C16 | S21 | O24 | 13.5° | 23.5° |
| C15 | C16 | C17 | H171 | 179.6° | 179.7° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C17 | C16 | S21 | N22 | 79.1° | 90.0° |
| C17 | C16 | S21 | O23 | 34.7° | 23.5° |
| C17 | C16 | S21 | O24 | 166.3° | 156.5° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | S21 | N22 | O23 | 113.8° | 113.5° |
| C16 | S21 | N22 | O24 | 114.2° | 113.5° |
| C16 | S21 | O23 | O24 | 123.4° | 123.0° |
| S21 | C16 | C15 | H151 | 0.1° | 0.0° |
| S21 | C16 | C17 | H171 | 0.2° | 0.3° |
| C16 | S21 | N22 | H221 | 180.0° | 150.0° |
| C16 | S21 | N22 | H222 | 60.0° | 30.0° |
| C18 | C19 | C20 | H191 | 119.6° | 118.2° |
| C18 | C19 | C20 | H192 | 119.7° | 118.2° |
| C18 | C19 | C20 | H201 | 99.6° | 92.8° |
| C18 | C19 | C20 | H202 | 138.7° | 145.2° |
| C19 | C18 | H181 | H182 | 122.8° | 122.2° |
| C18 | C19 | H191 | H192 | 121.1° | 123.6° |
| C19 | C20 | H201 | H202 | 122.5° | 122.0° |
| C20 | C19 | C18 | H181 | 138.4° | 145.0° |
| C20 | C19 | C18 | H182 | 99.7° | 92.8° |
| C20 | C19 | H191 | H192 | 121.1° | 123.5° |
| N22 | S21 | O23 | O24 | 124.3° | 122.9° |
| S21 | N22 | H221 | H222 | 120.0° | 180.0° |
| O23 | S21 | N22 | H221 | 66.2° | 36.5° |
| O23 | S21 | N22 | H222 | 173.8° | 143.5° |
| O24 | S21 | N22 | H221 | 65.8° | 96.5° |
| O24 | S21 | N22 | H222 | 54.2° | 83.6° |
| H101 | C10 | C09 | H091 | 120.9° | 155.0° |
| H101 | C10 | C09 | H092 | 7.4° | 23.7° |
| H102 | C10 | C09 | H091 | 5.7° | 23.9° |
| H102 | C10 | C09 | H092 | 134.0° | 107.5° |
| H131 | C13 | C14 | H141 | 0.5° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.5° |
| H201 | C20 | C19 | H191 | 140.8° | 25.4° |
| H201 | C20 | C19 | H192 | 20.1° | 149.0° |
| H202 | C20 | C19 | H191 | 19.0° | 96.6° |
| H202 | C20 | C19 | H192 | 101.7° | 26.9° |
| H081 | C08 | C09 | H091 | 8.9° | 154.9° |
| H081 | C08 | C09 | H092 | 137.1° | 23.7° |
| H081 | C08 | C11 | H111 | 51.1° | 52.2° |
| H081 | C08 | C11 | H112 | 68.9° | 67.9° |
| H081 | C08 | C11 | H113 | 171.1° | 172.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 18.8° | 96.7° |
| H181 | C18 | C19 | H192 | 101.9° | 26.9° |
| H182 | C18 | C19 | H191 | 140.7° | 25.5° |
| H182 | C18 | C19 | H192 | 20.0° | 149.1° |
