A1C0I
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 | 1.32Å | 1.35Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C18 | sing | 1.52Å | 1.50Å | |
| 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 | 1.47Å | |
| N07 | C10 | sing | 1.48Å | 1.47Å | |
| C08 | C09 | sing | 1.54Å | 1.53Å | |
| C08 | C11 | sing | 1.53Å | 1.55Å | |
| C09 | C10 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C21 | sing | 1.48Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C21 | N22 | sing | 1.35Å | 1.34Å | |
| C21 | O23 | doub | 1.22Å | 1.23Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | 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 | |
| C16 | H161 | 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 | 117.1° | 121.0° |
| N01 | C02 | C03 | 123.2° | 119.1° |
| N01 | C02 | C18 | 124.7° | 131.2° |
| N01 | C06 | N05 | 124.4° | 121.8° |
| N01 | C06 | N07 | 118.6° | 119.1° |
| C03 | C02 | C18 | 112.1° | 109.7° |
| C02 | C03 | C04 | 116.1° | 118.6° |
| C02 | C03 | C20 | 110.0° | 109.9° |
| C02 | C18 | C19 | 103.4° | 105.1° |
| C02 | C18 | H181 | 111.0° | 110.3° |
| C02 | C18 | H182 | 111.0° | 110.3° |
| C04 | C03 | C20 | 133.9° | 131.5° |
| C03 | C04 | N05 | 121.3° | 118.9° |
| C03 | C04 | C12 | 125.2° | 120.5° |
| C03 | C20 | C19 | 103.6° | 105.2° |
| C03 | C20 | H201 | 110.9° | 110.3° |
| C03 | C20 | H202 | 110.9° | 110.3° |
| N05 | C04 | C12 | 113.4° | 120.6° |
| C04 | N05 | C06 | 117.9° | 120.5° |
| C04 | C12 | C13 | 119.6° | 120.0° |
| C04 | C12 | C17 | 121.2° | 120.0° |
| N05 | C06 | N07 | 117.0° | 119.1° |
| C06 | N07 | C08 | 127.3° | 111.0° |
| C06 | N07 | C10 | 130.1° | 111.1° |
| C08 | N07 | C10 | 91.3° | 90.6° |
| N07 | C08 | C09 | 90.5° | 86.2° |
| N07 | C08 | C11 | 116.8° | 113.8° |
| N07 | C08 | H081 | 111.0° | 113.8° |
| N07 | C10 | C09 | 90.1° | 86.3° |
| N07 | C10 | H101 | 114.1° | 113.8° |
| N07 | C10 | H102 | 114.1° | 113.8° |
| C09 | C08 | C11 | 117.3° | 113.8° |
| C08 | C09 | C10 | 86.7° | 86.3° |
| C09 | C08 | H081 | 110.1° | 113.8° |
| C08 | C09 | H091 | 114.8° | 113.8° |
| C08 | C09 | H092 | 114.8° | 113.7° |
| C11 | C08 | H081 | 109.9° | 112.9° |
| C08 | C11 | H111 | 109.5° | 109.5° |
| C08 | C11 | H112 | 109.5° | 109.5° |
| C08 | C11 | H113 | 109.5° | 109.4° |
| C09 | C10 | H101 | 114.1° | 113.8° |
| C09 | C10 | H102 | 114.1° | 113.7° |
| C10 | C09 | H091 | 114.8° | 113.8° |
| C10 | C09 | H092 | 114.8° | 113.7° |
| C13 | C12 | C17 | 119.2° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C12 | C17 | C16 | 120.8° | 120.1° |
| C12 | C17 | H171 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | H141 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | C21 | 119.8° | 120.0° |
| C15 | C14 | H141 | 119.7° | 120.0° |
| C16 | C15 | C21 | 120.7° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C15 | C21 | N22 | 116.1° | 120.0° |
| C15 | C21 | O23 | 121.8° | 120.0° |
| C16 | C17 | H171 | 119.6° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C18 | C19 | C20 | 107.7° | 102.4° |
| C19 | C18 | H181 | 111.0° | 110.3° |
| C19 | C18 | H182 | 111.0° | 110.3° |
| C18 | C19 | H191 | 109.9° | 110.8° |
| C18 | C19 | H192 | 109.9° | 110.8° |
| C19 | C20 | H201 | 110.9° | 110.3° |
| C19 | C20 | H202 | 110.9° | 110.3° |
| C20 | C19 | H191 | 109.9° | 110.8° |
| C20 | C19 | H192 | 109.9° | 110.9° |
| N22 | C21 | O23 | 122.1° | 120.0° |
| C21 | N22 | H221 | 120.0° | 120.0° |
| C21 | N22 | H222 | 120.0° | 120.0° |
| H101 | C10 | H102 | 109.5° | 112.9° |
| H201 | C20 | H202 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 113.0° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 110.4° |
| H191 | C19 | H192 | 109.5° | 110.9° |
| H221 | N22 | H222 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C18 | 179.0° | 180.0° |
| N01 | C02 | C03 | C04 | 0.7° | 0.1° |
| N01 | C02 | C03 | C20 | 179.2° | 180.0° |
| C02 | N01 | C06 | N05 | 0.0° | 0.1° |
| C02 | N01 | C06 | N07 | 178.9° | 180.0° |
| N01 | C02 | C18 | C19 | 168.2° | 163.0° |
| N01 | C02 | C18 | H181 | 72.8° | 44.1° |
| N01 | C02 | C18 | H182 | 49.2° | 78.2° |
| C06 | N01 | C02 | C03 | 0.5° | 0.1° |
| C06 | N01 | C02 | C18 | 179.3° | 179.9° |
| N01 | C06 | N05 | C04 | 0.3° | 0.1° |
| N01 | C06 | N05 | N07 | 178.9° | 179.9° |
| N01 | C06 | N07 | C08 | 168.2° | 180.0° |
| N01 | C06 | N07 | C10 | 35.4° | 80.8° |
| C02 | C03 | C04 | C20 | 179.8° | 180.0° |
| C02 | C03 | C04 | N05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C12 | 179.5° | 180.0° |
| C03 | C02 | C18 | C19 | 10.7° | 17.1° |
| C02 | C03 | C20 | C19 | 11.0° | 17.1° |
| C02 | C03 | C20 | H201 | 130.1° | 101.9° |
| C02 | C03 | C20 | H202 | 108.0° | 136.1° |
| C03 | C02 | C18 | H181 | 108.3° | 136.0° |
| C03 | C02 | C18 | H182 | 129.8° | 101.8° |
| C18 | C02 | C03 | C04 | 179.6° | 180.0° |
| C18 | C02 | C03 | C20 | 0.2° | 0.0° |
| C02 | C18 | C19 | H181 | 119.0° | 118.9° |
| C02 | C18 | C19 | H182 | 119.0° | 118.9° |
| C02 | C18 | C19 | C20 | 17.3° | 26.2° |
| C02 | C18 | H181 | H182 | 122.8° | 122.2° |
| C02 | C18 | C19 | H191 | 137.0° | 144.4° |
| C02 | C18 | C19 | H192 | 102.4° | 92.1° |
| C03 | C04 | N05 | C12 | 179.8° | 180.0° |
| C03 | C04 | N05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C12 | C13 | 150.1° | 42.0° |
| C03 | C04 | C12 | C17 | 32.5° | 138.1° |
| C04 | C03 | C20 | C19 | 168.8° | 162.9° |
| C04 | C03 | C20 | H201 | 49.7° | 78.1° |
| C04 | C03 | C20 | H202 | 72.2° | 43.9° |
| C20 | C03 | C04 | N05 | 179.5° | 180.0° |
| C20 | C03 | C04 | C12 | 0.7° | 0.0° |
| C03 | C20 | C19 | C18 | 17.5° | 26.2° |
| C03 | C20 | C19 | H201 | 119.0° | 119.0° |
| C03 | C20 | C19 | H202 | 119.0° | 119.0° |
| C03 | C20 | H201 | H202 | 122.7° | 122.0° |
| C03 | C20 | C19 | H191 | 137.2° | 144.4° |
| C03 | C20 | C19 | H192 | 102.3° | 92.0° |
| C04 | N05 | C06 | N07 | 179.3° | 180.0° |
| N05 | C04 | C12 | C13 | 30.1° | 138.0° |
| N05 | C04 | C12 | C17 | 147.3° | 41.9° |
| C12 | C04 | N05 | C06 | 180.0° | 180.0° |
| C04 | C12 | C13 | C17 | 177.4° | 179.9° |
| C04 | C12 | C13 | C14 | 179.5° | 180.0° |
| C04 | C12 | C17 | C16 | 178.9° | 179.5° |
| C04 | C12 | C13 | H131 | 0.5° | 0.3° |
| C04 | C12 | C17 | H171 | 1.0° | 0.0° |
| N05 | C06 | N07 | C08 | 10.8° | 0.1° |
| N05 | C06 | N07 | C10 | 143.6° | 99.3° |
| C06 | N07 | C08 | C10 | 145.9° | 112.9° |
| C06 | N07 | C08 | C09 | 155.1° | 137.6° |
| C06 | N07 | C08 | C11 | 83.7° | 108.1° |
| C06 | N07 | C10 | C09 | 153.5° | 137.6° |
| C06 | N07 | C10 | H101 | 90.0° | 23.1° |
| C06 | N07 | C10 | H102 | 36.9° | 108.1° |
| C06 | N07 | C08 | H081 | 43.3° | 23.2° |
| N07 | C08 | C09 | C11 | 120.8° | 114.3° |
| N07 | C08 | C09 | H081 | 112.6° | 114.4° |
| N07 | C08 | C11 | H081 | 127.6° | 131.7° |
| C08 | N07 | C10 | C09 | 9.2° | 24.7° |
| C08 | N07 | C10 | H101 | 125.7° | 89.8° |
| C08 | N07 | C10 | H102 | 107.4° | 139.1° |
| N07 | C08 | C09 | H091 | 124.7° | 90.7° |
| N07 | C08 | C09 | H092 | 107.0° | 138.0° |
| 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 | 130.4° | 139.0° |
| N07 | C10 | C09 | H101 | 116.6° | 114.4° |
| N07 | C10 | C09 | H102 | 116.6° | 114.4° |
| N07 | C10 | H101 | H102 | 129.2° | 131.6° |
| C10 | N07 | C08 | H081 | 102.6° | 89.7° |
| N07 | C10 | C09 | H091 | 124.7° | 90.6° |
| N07 | C10 | C09 | H092 | 107.1° | 138.1° |
| C09 | C08 | C11 | H081 | 126.7° | 131.7° |
| C08 | C09 | C10 | H091 | 115.9° | 114.4° |
| C08 | C09 | C10 | H092 | 115.9° | 114.3° |
| C08 | C09 | C10 | H101 | 125.3° | 90.6° |
| C08 | C09 | C10 | H102 | 107.8° | 138.2° |
| C08 | C09 | H091 | H092 | 130.9° | 131.6° |
| C09 | C08 | C11 | H111 | 74.3° | 79.5° |
| C09 | C08 | C11 | H112 | 165.8° | 160.4° |
| C09 | C08 | C11 | H113 | 45.7° | 40.5° |
| C11 | C08 | C09 | C10 | 129.6° | 138.1° |
| C11 | C08 | C09 | H091 | 114.5° | 23.7° |
| C11 | C08 | C09 | H092 | 13.7° | 107.6° |
| C08 | C11 | H111 | H112 | 120.0° | 120.1° |
| C08 | C11 | H111 | H113 | 120.0° | 119.9° |
| C08 | C11 | H112 | H113 | 120.0° | 120.0° |
| C09 | C10 | H101 | H102 | 129.2° | 131.6° |
| C10 | C09 | C08 | H081 | 103.8° | 90.7° |
| C10 | C09 | H091 | H092 | 130.8° | 131.6° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 1.3° | 0.2° |
| C13 | C12 | C17 | C16 | 1.6° | 0.4° |
| C13 | C12 | C17 | H171 | 178.4° | 179.9° |
| C12 | C13 | C14 | H141 | 178.7° | 179.7° |
| C17 | C12 | C13 | C14 | 2.1° | 0.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.7° |
| C12 | C17 | C16 | H171 | 180.0° | 179.5° |
| C17 | C12 | C13 | H131 | 177.9° | 179.7° |
| C12 | C17 | C16 | H161 | 179.7° | 179.3° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | C21 | 179.5° | 179.5° |
| C14 | C15 | C16 | C21 | 179.4° | 179.5° |
| C14 | C15 | C16 | C17 | 0.5° | 0.5° |
| C14 | C15 | C21 | N22 | 175.1° | 0.6° |
| C14 | C15 | C21 | O23 | 6.8° | 179.5° |
| C15 | C14 | C13 | H131 | 178.7° | 179.9° |
| C14 | C15 | C16 | H161 | 179.5° | 179.5° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C21 | N22 | 5.5° | 179.9° |
| C16 | C15 | C21 | O23 | 172.7° | 0.0° |
| C15 | C16 | C17 | H171 | 179.7° | 179.8° |
| C16 | C15 | C14 | H141 | 180.0° | 180.0° |
| C21 | C15 | C16 | C17 | 179.0° | 180.0° |
| C15 | C21 | N22 | O23 | 178.2° | 179.9° |
| C21 | C15 | C14 | H141 | 0.5° | 0.6° |
| C21 | C15 | C16 | H161 | 1.1° | 0.0° |
| C15 | C21 | N22 | H221 | 178.2° | 0.1° |
| C15 | C21 | N22 | H222 | 1.8° | 180.0° |
| C18 | C19 | C20 | H191 | 119.7° | 118.2° |
| C18 | C19 | C20 | H192 | 119.7° | 118.2° |
| C18 | C19 | C20 | H201 | 136.5° | 92.8° |
| C18 | C19 | C20 | H202 | 101.6° | 145.2° |
| C19 | C18 | H181 | H182 | 122.8° | 122.1° |
| C18 | C19 | H191 | H192 | 120.8° | 123.4° |
| C19 | C20 | H201 | H202 | 122.7° | 122.1° |
| C20 | C19 | C18 | H181 | 101.8° | 145.1° |
| C20 | C19 | C18 | H182 | 136.3° | 92.7° |
| C20 | C19 | H191 | H192 | 120.8° | 123.6° |
| C21 | N22 | H221 | H222 | 180.0° | 179.9° |
| O23 | C21 | N22 | H221 | 0.0° | 180.0° |
| O23 | C21 | N22 | H222 | 180.0° | 0.1° |
| H101 | C10 | C09 | H091 | 118.7° | 155.0° |
| H101 | C10 | C09 | H092 | 9.5° | 23.7° |
| H102 | C10 | C09 | H091 | 8.1° | 23.8° |
| H102 | C10 | C09 | H092 | 136.3° | 107.5° |
| H131 | C13 | C14 | H141 | 1.3° | 0.0° |
| H171 | C17 | C16 | H161 | 0.3° | 0.2° |
| H201 | C20 | C19 | H191 | 103.8° | 25.4° |
| H201 | C20 | C19 | H192 | 16.8° | 149.0° |
| H202 | C20 | C19 | H191 | 18.2° | 96.7° |
| H202 | C20 | C19 | H192 | 138.7° | 26.9° |
| H081 | C08 | C09 | H091 | 12.1° | 154.9° |
| H081 | C08 | C09 | H092 | 140.3° | 23.6° |
| H081 | C08 | C11 | H111 | 52.4° | 52.2° |
| H081 | C08 | C11 | H112 | 67.5° | 67.9° |
| H081 | C08 | C11 | H113 | 172.4° | 172.2° |
| H111 | C11 | H112 | H113 | 119.9° | 120.0° |
| H181 | C18 | C19 | H191 | 18.0° | 96.7° |
| H181 | C18 | C19 | H192 | 138.6° | 26.8° |
| H182 | C18 | C19 | H191 | 104.0° | 25.5° |
| H182 | C18 | C19 | H192 | 16.6° | 149.0° |
