A1CZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C08 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | O09 | sing | 1.43Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C14 | N13 | sing | 1.47Å | 1.21Å | |
| C15 | N13 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.45Å | |
| C17 | C10 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.52Å | 1.44Å | |
| O19 | C18 | doub | 1.21Å | 1.18Å | |
| O09 | C08 | sing | 1.35Å | 1.49Å | |
| C20 | C08 | doub | 1.41Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.52Å | |
| C23 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N25 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N25 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.53Å | 1.46Å | |
| C18 | C20 | sing | 1.47Å | 1.48Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.2° | 119.5° |
| C01 | C02 | N25 | 120.8° | 119.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | C04 | 120.5° | 119.0° |
| C03 | C02 | N25 | 120.0° | 121.0° |
| C02 | C03 | H031 | 119.8° | 120.5° |
| C03 | C04 | C05 | 120.1° | 120.9° |
| C03 | C04 | C23 | 117.9° | 118.2° |
| C04 | C03 | H031 | 119.8° | 120.5° |
| C05 | C06 | C07 | 125.4° | 120.1° |
| C05 | C06 | C08 | 119.7° | 119.8° |
| C06 | C05 | C04 | 118.0° | 119.8° |
| C06 | C05 | C22 | 118.9° | 120.4° |
| C07 | C06 | C08 | 114.9° | 120.1° |
| C06 | C07 | H071 | 109.5° | 109.4° |
| C06 | C07 | H072 | 109.4° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C08 | O09 | 114.4° | 119.9° |
| C06 | C08 | C20 | 123.0° | 119.3° |
| O09 | C10 | C11 | 120.4° | 109.7° |
| O09 | C10 | C17 | 116.5° | 109.5° |
| C10 | O09 | C08 | 117.7° | 118.6° |
| O09 | C10 | C16 | 109.5° | 109.7° |
| C11 | C12 | N13 | 112.0° | 109.5° |
| C12 | C11 | C10 | 103.1° | 109.3° |
| C12 | C11 | H111 | 111.1° | 109.5° |
| C12 | C11 | H112 | 111.0° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.4° |
| C11 | C12 | H122 | 108.9° | 109.4° |
| C12 | N13 | C14 | 112.0° | 111.0° |
| C12 | N13 | C15 | 113.4° | 111.2° |
| N13 | C12 | H121 | 108.8° | 109.5° |
| N13 | C12 | H122 | 108.9° | 109.5° |
| C14 | N13 | C15 | 111.0° | 111.0° |
| N13 | C14 | H141 | 109.5° | 109.5° |
| N13 | C14 | H142 | 109.5° | 109.5° |
| N13 | C14 | H143 | 109.5° | 109.5° |
| N13 | C15 | C16 | 112.0° | 109.5° |
| N13 | C15 | H151 | 108.8° | 109.5° |
| N13 | C15 | H152 | 108.8° | 109.5° |
| C15 | C16 | C10 | 108.5° | 109.3° |
| C16 | C15 | H151 | 108.8° | 109.4° |
| C16 | C15 | H152 | 108.9° | 109.4° |
| C15 | C16 | H161 | 109.7° | 109.5° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C11 | C10 | C17 | 105.0° | 109.3° |
| C11 | C10 | C16 | 109.2° | 109.4° |
| C10 | C11 | H111 | 111.0° | 109.5° |
| C10 | C11 | H112 | 111.1° | 109.4° |
| C10 | C17 | C18 | 117.0° | 107.1° |
| C17 | C10 | C16 | 92.6° | 109.4° |
| C10 | C17 | H171 | 107.6° | 109.9° |
| C10 | C17 | H172 | 107.6° | 109.9° |
| C17 | C18 | O19 | 118.8° | 121.7° |
| C17 | C18 | C20 | 122.2° | 116.6° |
| C18 | C17 | H171 | 107.5° | 109.9° |
| C18 | C17 | H172 | 107.6° | 110.0° |
| O19 | C18 | C20 | 118.8° | 121.7° |
| O09 | C08 | C20 | 122.6° | 120.8° |
| C08 | C20 | C21 | 118.2° | 120.4° |
| C08 | C20 | C18 | 117.8° | 119.0° |
| C20 | C21 | C22 | 119.8° | 119.9° |
| C21 | C20 | C18 | 123.9° | 120.7° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | C05 | 120.4° | 120.2° |
| C22 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | H221 | 119.8° | 120.0° |
| C05 | C04 | C23 | 122.0° | 120.9° |
| C04 | C05 | C22 | 123.2° | 119.8° |
| C04 | C23 | C24 | 118.4° | 119.0° |
| C04 | C23 | H231 | 120.8° | 120.5° |
| C23 | C24 | N25 | 122.1° | 120.8° |
| C23 | C24 | H241 | 118.9° | 119.6° |
| C24 | C23 | H231 | 120.8° | 120.5° |
| C24 | N25 | C02 | 121.1° | 122.0° |
| N25 | C24 | H241 | 118.9° | 119.6° |
| C05 | C22 | H221 | 119.8° | 119.9° |
| C10 | C16 | H161 | 109.7° | 109.4° |
| C10 | C16 | H162 | 109.7° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.9° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N25 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 179.9° | 179.7° |
| C01 | C02 | N25 | C24 | 179.8° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 178.5° | 179.9° |
| C02 | C03 | C04 | C23 | 0.4° | 0.6° |
| C03 | C02 | N25 | C24 | 0.3° | 0.1° |
| C03 | C02 | C01 | H011 | 179.9° | 90.0° |
| C03 | C02 | C01 | H012 | 59.9° | 30.0° |
| C03 | C02 | C01 | H013 | 60.1° | 150.0° |
| C03 | C04 | C05 | C06 | 67.5° | 130.1° |
| C03 | C04 | C05 | C23 | 178.1° | 179.4° |
| C03 | C04 | C23 | C24 | 0.7° | 0.6° |
| C04 | C03 | C02 | N25 | 0.2° | 0.3° |
| C03 | C04 | C05 | C22 | 112.6° | 50.0° |
| C03 | C04 | C23 | H231 | 179.2° | 179.5° |
| C05 | C06 | C07 | C08 | 179.8° | 179.9° |
| C05 | C06 | C08 | O09 | 179.3° | 179.6° |
| C05 | C06 | C08 | C20 | 1.0° | 0.3° |
| C06 | C05 | C22 | C21 | 0.2° | 0.0° |
| C06 | C05 | C04 | C22 | 179.9° | 179.9° |
| C06 | C05 | C04 | C23 | 110.6° | 50.5° |
| C06 | C05 | C22 | H221 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 89.9° | 90.0° |
| C05 | C06 | C07 | H072 | 150.1° | 150.0° |
| C05 | C06 | C07 | H073 | 30.2° | 29.9° |
| C07 | C06 | C08 | O09 | 0.5° | 0.4° |
| C07 | C06 | C08 | C20 | 179.2° | 179.8° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | C22 | 179.9° | 179.9° |
| C06 | C07 | H071 | H072 | 120.0° | 120.0° |
| C06 | C07 | H071 | H073 | 120.0° | 120.0° |
| C06 | C07 | H072 | H073 | 120.0° | 120.0° |
| C06 | C08 | O09 | C10 | 163.6° | 157.6° |
| C06 | C08 | O09 | C20 | 179.7° | 179.8° |
| C06 | C08 | C20 | C21 | 1.5° | 0.4° |
| C08 | C06 | C05 | C04 | 179.9° | 180.0° |
| C08 | C06 | C05 | C22 | 0.1° | 0.1° |
| C06 | C08 | C20 | C18 | 178.4° | 179.5° |
| C08 | C06 | C07 | H071 | 89.9° | 90.0° |
| C08 | C06 | C07 | H072 | 30.1° | 30.0° |
| C08 | C06 | C07 | H073 | 150.1° | 150.0° |
| O09 | C10 | C11 | C12 | 57.2° | 62.9° |
| O09 | C10 | C16 | C15 | 67.1° | 62.9° |
| O09 | C10 | C11 | C17 | 133.9° | 120.0° |
| O09 | C10 | C11 | C16 | 127.9° | 120.3° |
| O09 | C10 | C17 | C16 | 113.3° | 120.2° |
| O09 | C10 | C17 | C18 | 25.2° | 58.8° |
| C10 | O09 | C08 | C20 | 16.1° | 22.5° |
| O09 | C10 | C17 | H171 | 146.3° | 60.6° |
| O09 | C10 | C17 | H172 | 95.8° | 178.2° |
| O09 | C10 | C11 | H111 | 176.2° | 57.1° |
| O09 | C10 | C11 | H112 | 61.8° | 177.1° |
| O09 | C10 | C16 | H161 | 52.8° | 177.2° |
| O09 | C10 | C16 | H162 | 173.1° | 57.1° |
| C11 | C12 | N13 | H121 | 120.4° | 120.0° |
| C11 | C12 | N13 | H122 | 120.4° | 120.0° |
| C11 | C12 | N13 | C14 | 178.6° | 174.1° |
| C11 | C12 | N13 | C15 | 51.9° | 61.8° |
| C12 | C11 | C10 | H111 | 119.0° | 120.0° |
| C12 | C11 | C10 | H112 | 118.9° | 120.0° |
| C12 | C11 | C10 | C17 | 169.0° | 177.1° |
| C12 | C11 | C10 | C16 | 70.7° | 57.4° |
| C12 | C11 | H111 | H112 | 122.9° | 120.2° |
| C11 | C12 | H121 | H122 | 118.9° | 119.9° |
| C12 | N13 | C14 | C15 | 127.9° | 124.2° |
| C12 | N13 | C15 | C16 | 44.9° | 61.8° |
| N13 | C12 | C11 | C10 | 62.9° | 59.0° |
| C12 | N13 | C15 | H151 | 75.5° | 178.2° |
| C12 | N13 | C15 | H152 | 165.3° | 58.2° |
| N13 | C12 | C11 | H111 | 56.0° | 179.0° |
| N13 | C12 | C11 | H112 | 178.1° | 60.8° |
| N13 | C12 | H121 | H122 | 118.8° | 120.1° |
| C12 | N13 | C14 | H141 | 180.0° | 64.2° |
| C12 | N13 | C14 | H142 | 60.0° | 55.8° |
| C12 | N13 | C14 | H143 | 60.0° | 175.7° |
| C14 | N13 | C15 | C16 | 172.1° | 174.1° |
| C14 | N13 | C15 | H151 | 51.7° | 54.1° |
| C14 | N13 | C15 | H152 | 67.5° | 65.9° |
| C14 | N13 | C12 | H121 | 58.2° | 65.9° |
| C14 | N13 | C12 | H122 | 61.0° | 54.1° |
| N13 | C14 | H141 | H142 | 120.0° | 120.0° |
| N13 | C14 | H141 | H143 | 120.0° | 120.0° |
| N13 | C14 | H142 | H143 | 120.0° | 120.0° |
| N13 | C15 | C16 | H151 | 120.4° | 120.0° |
| N13 | C15 | C16 | H152 | 120.4° | 120.0° |
| N13 | C15 | C16 | C10 | 50.8° | 59.0° |
| N13 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | N13 | C12 | H121 | 68.5° | 58.2° |
| C15 | N13 | C12 | H122 | 172.3° | 178.2° |
| C15 | N13 | C14 | H141 | 52.1° | 60.0° |
| C15 | N13 | C14 | H142 | 67.9° | 180.0° |
| C15 | N13 | C14 | H143 | 172.1° | 60.0° |
| N13 | C15 | C16 | H161 | 170.6° | 60.9° |
| N13 | C15 | C16 | H162 | 69.0° | 179.0° |
| C15 | C16 | C10 | C11 | 66.7° | 57.4° |
| C15 | C16 | C10 | C17 | 173.7° | 177.0° |
| C15 | C16 | C10 | H161 | 119.8° | 119.9° |
| C15 | C16 | C10 | H162 | 119.8° | 120.0° |
| C16 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C16 | H161 | H162 | 120.5° | 120.1° |
| C11 | C10 | C17 | C16 | 110.7° | 119.7° |
| C11 | C10 | C17 | C18 | 161.3° | 61.3° |
| C11 | C10 | O09 | C08 | 158.0° | 67.1° |
| C11 | C10 | C17 | H171 | 77.7° | 179.3° |
| C11 | C10 | C17 | H172 | 40.2° | 58.1° |
| C10 | C11 | H111 | H112 | 123.0° | 120.0° |
| C10 | C11 | C12 | H121 | 57.4° | 61.0° |
| C10 | C11 | C12 | H122 | 176.7° | 179.1° |
| C11 | C10 | C16 | H161 | 173.4° | 62.5° |
| C11 | C10 | C16 | H162 | 53.1° | 177.4° |
| C10 | C17 | C18 | H171 | 121.1° | 119.4° |
| C10 | C17 | C18 | H172 | 121.1° | 119.4° |
| C10 | C17 | C18 | O19 | 176.4° | 140.0° |
| C17 | C10 | O09 | C08 | 29.0° | 52.7° |
| C10 | C17 | C18 | C20 | 7.9° | 40.0° |
| C10 | C17 | H171 | H172 | 116.6° | 121.2° |
| C17 | C10 | C11 | H111 | 50.0° | 62.9° |
| C17 | C10 | C11 | H112 | 72.1° | 57.2° |
| C17 | C10 | C16 | H161 | 66.5° | 57.1° |
| C17 | C10 | C16 | H162 | 53.8° | 63.0° |
| C17 | C18 | O19 | C20 | 175.9° | 180.0° |
| C17 | C18 | C20 | C08 | 5.7° | 12.0° |
| C17 | C18 | C20 | C21 | 177.6° | 168.2° |
| C18 | C17 | C10 | C16 | 88.0° | 179.0° |
| C18 | C17 | H171 | H172 | 116.6° | 121.2° |
| O19 | C18 | C20 | C08 | 170.1° | 168.0° |
| O19 | C18 | C20 | C21 | 6.7° | 11.9° |
| O19 | C18 | C17 | H171 | 55.3° | 100.7° |
| O19 | C18 | C17 | H172 | 62.5° | 20.5° |
| O09 | C08 | C20 | C21 | 178.8° | 179.5° |
| C08 | O09 | C10 | C16 | 74.2° | 172.7° |
| O09 | C08 | C20 | C18 | 1.9° | 0.7° |
| C08 | C20 | C21 | C18 | 176.7° | 179.8° |
| C08 | C20 | C21 | C22 | 1.2° | 0.3° |
| C08 | C20 | C21 | H211 | 178.8° | 179.8° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C05 | 0.4° | 0.1° |
| C20 | C21 | C22 | H221 | 179.6° | 180.0° |
| C21 | C22 | C05 | C04 | 179.8° | 179.9° |
| C21 | C22 | C05 | H221 | 180.0° | 180.0° |
| C22 | C21 | C20 | C18 | 177.9° | 179.6° |
| C05 | C04 | C23 | C24 | 178.9° | 180.0° |
| C04 | C05 | C22 | H221 | 0.2° | 0.1° |
| C05 | C04 | C03 | H031 | 1.4° | 0.3° |
| C05 | C04 | C23 | H231 | 1.1° | 0.0° |
| C04 | C23 | C24 | H231 | 180.0° | 180.0° |
| C04 | C23 | C24 | N25 | 0.7° | 0.3° |
| C23 | C04 | C05 | C22 | 69.3° | 129.4° |
| C04 | C23 | C24 | H241 | 179.3° | 180.0° |
| C23 | C04 | C03 | H031 | 179.6° | 179.7° |
| C23 | C24 | N25 | H241 | 180.0° | 179.7° |
| C23 | C24 | N25 | C02 | 0.1° | 0.0° |
| N25 | C24 | C23 | H231 | 179.3° | 179.7° |
| C02 | N25 | C24 | H241 | 179.8° | 179.7° |
| N25 | C02 | C01 | H011 | 0.0° | 90.0° |
| N25 | C02 | C01 | H012 | 120.0° | 150.0° |
| N25 | C02 | C01 | H013 | 120.0° | 30.0° |
| N25 | C02 | C03 | H031 | 179.8° | 180.0° |
| C05 | C22 | C21 | H211 | 179.6° | 180.0° |
| C10 | C16 | C15 | H151 | 69.5° | 179.0° |
| C10 | C16 | C15 | H152 | 171.2° | 61.0° |
| C16 | C10 | C17 | H171 | 33.0° | 59.6° |
| C16 | C10 | C17 | H172 | 150.9° | 61.5° |
| C16 | C10 | C11 | H111 | 48.3° | 177.4° |
| C16 | C10 | C11 | H112 | 170.3° | 62.5° |
| C10 | C16 | H161 | H162 | 120.4° | 120.1° |
| C20 | C18 | C17 | H171 | 128.9° | 79.4° |
| C20 | C18 | C17 | H172 | 113.2° | 159.4° |
| C18 | C20 | C21 | H211 | 2.1° | 0.4° |
| H151 | C15 | C16 | H161 | 50.3° | 59.1° |
| H151 | C15 | C16 | H162 | 170.6° | 61.0° |
| H152 | C15 | C16 | H161 | 69.0° | 179.1° |
| H152 | C15 | C16 | H162 | 51.4° | 59.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.0° |
| H241 | C24 | C23 | H231 | 0.7° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.1° |
| H111 | C11 | C12 | H121 | 176.4° | 59.0° |
| H111 | C11 | C12 | H122 | 64.4° | 61.0° |
| H112 | C11 | C12 | H121 | 61.5° | 179.1° |
| H112 | C11 | C12 | H122 | 57.7° | 59.2° |
| H141 | C14 | H142 | H143 | 119.9° | 120.0° |
