9X3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | CAJ | sing | 1.51Å | 1.54Å | |
| C01 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| N01 | C08 | sing | 1.47Å | 1.49Å | |
| N01 | CAJ | sing | 1.47Å | 1.49Å | |
| C02 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C05 | sing | 1.53Å | 1.55Å | |
| C03 | O | sing | 1.43Å | 1.47Å | |
| C04 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | N | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.49Å | |
| N | CAK | sing | 1.47Å | 1.47Å | |
| C06 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | CAK | sing | 1.51Å | 1.53Å | |
| C07 | O | sing | 1.43Å | 1.45Å | |
| C07 | C | sing | 1.53Å | 1.54Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N01 | HA | sing | 1.01Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C10 | C02 | 119.9° | 120.0° |
| C01 | C10 | CAJ | 122.3° | 120.0° |
| C10 | C01 | C04 | 121.3° | 120.0° |
| C10 | C01 | H01 | 119.3° | 120.0° |
| C02 | C10 | CAJ | 117.8° | 120.0° |
| C10 | C02 | C06 | 118.9° | 120.0° |
| C10 | C02 | H02 | 120.5° | 120.0° |
| C10 | CAJ | N01 | 112.3° | 109.5° |
| C10 | CAJ | HAJ1 | 108.8° | 109.4° |
| C10 | CAJ | HAJ2 | 108.7° | 109.5° |
| C01 | C04 | C11 | 119.0° | 120.0° |
| C04 | C01 | H01 | 119.4° | 120.0° |
| C01 | C04 | H04 | 120.5° | 120.0° |
| C08 | N01 | CAJ | 109.9° | 111.0° |
| C08 | N01 | HA | 109.3° | 111.0° |
| N01 | C08 | H081 | 109.5° | 109.4° |
| N01 | C08 | H082 | 109.5° | 109.5° |
| N01 | C08 | H083 | 109.4° | 109.5° |
| N01 | CAJ | HAJ1 | 108.7° | 109.5° |
| N01 | CAJ | HAJ2 | 108.8° | 109.5° |
| CAJ | N01 | HA | 109.4° | 111.0° |
| C02 | C06 | C11 | 121.6° | 120.0° |
| C02 | C06 | CAK | 118.0° | 120.0° |
| C06 | C02 | H02 | 120.5° | 120.0° |
| C05 | C03 | O | 108.8° | 109.3° |
| C03 | C05 | N | 110.3° | 109.3° |
| C05 | C03 | H031 | 109.6° | 109.4° |
| C05 | C03 | H032 | 109.6° | 109.5° |
| C03 | C05 | H051 | 109.2° | 109.6° |
| C03 | C05 | H052 | 109.3° | 109.5° |
| C03 | O | C07 | 109.1° | 113.7° |
| O | C03 | H031 | 109.6° | 109.6° |
| O | C03 | H032 | 109.7° | 109.5° |
| C04 | C11 | C06 | 119.3° | 120.0° |
| C11 | C04 | H04 | 120.5° | 120.0° |
| C04 | C11 | H11 | 120.4° | 120.0° |
| C05 | N | C | 110.4° | 110.7° |
| C05 | N | CAK | 109.1° | 111.0° |
| N | C05 | H051 | 109.3° | 109.5° |
| N | C05 | H052 | 109.3° | 109.5° |
| C | N | CAK | 107.5° | 111.0° |
| N | C | C07 | 107.2° | 109.3° |
| N | C | HC1 | 110.1° | 109.5° |
| N | C | HC2 | 110.1° | 109.5° |
| N | CAK | C06 | 111.7° | 109.5° |
| N | CAK | HAK1 | 108.9° | 109.5° |
| N | CAK | HAK2 | 108.9° | 109.5° |
| C11 | C06 | CAK | 120.4° | 120.0° |
| C06 | C11 | H11 | 120.3° | 120.0° |
| C06 | CAK | HAK1 | 108.9° | 109.5° |
| C06 | CAK | HAK2 | 108.9° | 109.5° |
| O | C07 | C | 110.6° | 109.3° |
| O | C07 | H071 | 109.2° | 109.5° |
| O | C07 | H072 | 109.2° | 109.5° |
| C07 | C | HC1 | 110.0° | 109.5° |
| C07 | C | HC2 | 110.0° | 109.5° |
| C | C07 | H071 | 109.2° | 109.5° |
| C | C07 | H072 | 109.2° | 109.6° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.6° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HAK1 | CAK | HAK2 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C10 | C02 | CAJ | 178.8° | 179.7° |
| C10 | C01 | C04 | H01 | 180.0° | 179.9° |
| C01 | C10 | CAJ | N01 | 68.7° | 90.0° |
| C01 | C10 | C02 | C06 | 1.3° | 0.1° |
| C10 | C01 | C04 | C11 | 1.2° | 0.1° |
| C01 | C10 | C02 | H02 | 178.7° | 180.0° |
| C01 | C10 | CAJ | HAJ1 | 51.6° | 150.0° |
| C01 | C10 | CAJ | HAJ2 | 170.8° | 30.0° |
| C10 | C01 | C04 | H04 | 178.8° | 180.0° |
| C02 | C10 | C01 | C04 | 1.5° | 0.1° |
| C02 | C10 | CAJ | N01 | 112.5° | 90.3° |
| C10 | C02 | C06 | H02 | 180.0° | 179.9° |
| C10 | C02 | C06 | C11 | 0.8° | 0.1° |
| C10 | C02 | C06 | CAK | 179.2° | 180.0° |
| C02 | C10 | C01 | H01 | 178.5° | 180.0° |
| C02 | C10 | CAJ | HAJ1 | 127.1° | 29.7° |
| C02 | C10 | CAJ | HAJ2 | 7.9° | 149.7° |
| CAJ | C10 | C01 | C04 | 179.8° | 179.8° |
| C10 | CAJ | N01 | C08 | 76.8° | 180.0° |
| C10 | CAJ | N01 | HAJ1 | 120.4° | 119.9° |
| C10 | CAJ | N01 | HAJ2 | 120.4° | 120.0° |
| CAJ | C10 | C02 | C06 | 179.9° | 179.7° |
| CAJ | C10 | C01 | H01 | 0.3° | 0.4° |
| CAJ | C10 | C02 | H02 | 0.1° | 0.3° |
| C10 | CAJ | HAJ1 | HAJ2 | 118.7° | 120.0° |
| C10 | CAJ | N01 | HA | 163.2° | 56.0° |
| C01 | C04 | C11 | H04 | 180.0° | 179.9° |
| C01 | C04 | C11 | C06 | 0.7° | 0.1° |
| C01 | C04 | C11 | H11 | 179.2° | 180.0° |
| C08 | N01 | CAJ | HA | 120.0° | 124.0° |
| C08 | N01 | CAJ | HAJ1 | 162.8° | 60.0° |
| C08 | N01 | CAJ | HAJ2 | 43.6° | 60.0° |
| N01 | C08 | H081 | H082 | 120.0° | 120.0° |
| N01 | C08 | H081 | H083 | 120.0° | 120.0° |
| N01 | C08 | H082 | H083 | 120.0° | 120.0° |
| N01 | CAJ | HAJ1 | HAJ2 | 118.7° | 120.1° |
| CAJ | N01 | C08 | H081 | 180.0° | 60.0° |
| CAJ | N01 | C08 | H082 | 60.0° | 60.0° |
| CAJ | N01 | C08 | H083 | 60.0° | 180.0° |
| C02 | C06 | C11 | C04 | 0.6° | 0.1° |
| C02 | C06 | CAK | N | 125.1° | 90.0° |
| C02 | C06 | C11 | CAK | 179.9° | 179.9° |
| C02 | C06 | C11 | H11 | 179.4° | 179.9° |
| C02 | C06 | CAK | HAK1 | 4.8° | 30.0° |
| C02 | C06 | CAK | HAK2 | 114.5° | 150.0° |
| C05 | C03 | O | H031 | 119.9° | 119.9° |
| C05 | C03 | O | H032 | 119.9° | 119.9° |
| C03 | C05 | N | H051 | 120.1° | 120.0° |
| C03 | C05 | N | H052 | 120.1° | 120.0° |
| C03 | C05 | N | C | 58.4° | 58.6° |
| C03 | C05 | N | CAK | 176.3° | 177.6° |
| C05 | C03 | O | C07 | 60.5° | 58.7° |
| C05 | C03 | H031 | H032 | 120.3° | 120.0° |
| C03 | C05 | H051 | H052 | 119.6° | 120.1° |
| O | C03 | C05 | N | 58.2° | 56.8° |
| C03 | O | C07 | C | 63.7° | 58.7° |
| O | C03 | H031 | H032 | 120.3° | 120.2° |
| O | C03 | C05 | H051 | 178.4° | 176.8° |
| O | C03 | C05 | H052 | 61.9° | 63.1° |
| C03 | O | C07 | H071 | 176.2° | 178.7° |
| C03 | O | C07 | H072 | 56.5° | 61.3° |
| C04 | C11 | C06 | H11 | 180.0° | 179.8° |
| C04 | C11 | C06 | CAK | 179.5° | 179.9° |
| C11 | C04 | C01 | H01 | 178.8° | 180.0° |
| C05 | N | C | CAK | 118.9° | 123.8° |
| C05 | N | CAK | C06 | 69.7° | 170.0° |
| C05 | N | C | C07 | 58.5° | 58.6° |
| N | C05 | C03 | H031 | 178.1° | 176.8° |
| N | C05 | C03 | H032 | 61.7° | 63.1° |
| N | C05 | H051 | H052 | 119.6° | 120.0° |
| C05 | N | C | HC1 | 178.2° | 178.5° |
| C05 | N | C | HC2 | 61.1° | 61.4° |
| C05 | N | CAK | HAK1 | 50.6° | 50.0° |
| C05 | N | CAK | HAK2 | 169.9° | 70.0° |
| C | N | CAK | C06 | 170.6° | 66.4° |
| N | C | C07 | O | 61.7° | 56.9° |
| N | C | C07 | HC1 | 119.7° | 119.9° |
| N | C | C07 | HC2 | 119.7° | 120.0° |
| C | N | C05 | H051 | 178.5° | 178.6° |
| C | N | C05 | H052 | 61.8° | 61.4° |
| N | C | HC1 | HC2 | 121.1° | 120.1° |
| C | N | CAK | HAK1 | 69.1° | 173.6° |
| C | N | CAK | HAK2 | 50.2° | 53.6° |
| N | C | C07 | H071 | 178.2° | 176.8° |
| N | C | C07 | H072 | 58.5° | 63.1° |
| N | CAK | C06 | C11 | 54.8° | 90.1° |
| N | CAK | C06 | HAK1 | 120.4° | 120.0° |
| N | CAK | C06 | HAK2 | 120.4° | 120.0° |
| CAK | N | C | C07 | 177.4° | 177.6° |
| CAK | N | C05 | H051 | 63.6° | 57.6° |
| CAK | N | C05 | H052 | 56.1° | 62.4° |
| CAK | N | C | HC1 | 63.0° | 57.7° |
| CAK | N | C | HC2 | 57.8° | 62.4° |
| N | CAK | HAK1 | HAK2 | 119.0° | 120.0° |
| C11 | C06 | C02 | H02 | 179.2° | 180.0° |
| C06 | C11 | C04 | H04 | 179.3° | 180.0° |
| C11 | C06 | CAK | HAK1 | 175.2° | 149.9° |
| C11 | C06 | CAK | HAK2 | 65.5° | 30.0° |
| CAK | C06 | C02 | H02 | 0.8° | 0.0° |
| CAK | C06 | C11 | H11 | 0.5° | 0.1° |
| C06 | CAK | HAK1 | HAK2 | 119.0° | 120.0° |
| O | C07 | C | H071 | 120.1° | 119.9° |
| O | C07 | C | H072 | 120.1° | 120.0° |
| C07 | O | C03 | H031 | 179.6° | 178.5° |
| C07 | O | C03 | H032 | 59.4° | 61.2° |
| O | C07 | C | HC1 | 178.7° | 176.8° |
| O | C07 | C | HC2 | 58.0° | 63.1° |
| O | C07 | H071 | H072 | 119.5° | 120.0° |
| C07 | C | HC1 | HC2 | 121.0° | 120.1° |
| C | C07 | H071 | H072 | 119.5° | 120.2° |
| H01 | C01 | C04 | H04 | 1.2° | 0.1° |
| HAJ1 | CAJ | N01 | HA | 42.8° | 63.9° |
| HAJ2 | CAJ | N01 | HA | 76.4° | 176.0° |
| H04 | C04 | C11 | H11 | 0.8° | 0.2° |
| HA | N01 | C08 | H081 | 59.9° | 63.9° |
| HA | N01 | C08 | H082 | 60.1° | 176.0° |
| HA | N01 | C08 | H083 | 179.9° | 56.1° |
| H081 | C08 | H082 | H083 | 120.0° | 120.0° |
| H031 | C03 | C05 | H051 | 61.8° | 63.2° |
| H031 | C03 | C05 | H052 | 58.0° | 56.9° |
| H032 | C03 | C05 | H051 | 58.4° | 56.9° |
| H032 | C03 | C05 | H052 | 178.2° | 177.0° |
| HC1 | C | C07 | H071 | 58.5° | 63.3° |
| HC1 | C | C07 | H072 | 61.2° | 56.8° |
| HC2 | C | C07 | H071 | 62.2° | 56.8° |
| HC2 | C | C07 | H072 | 178.1° | 176.9° |
