HLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C19 | sing | 1.40Å | 1.37Å | |
| N18 | C16 | sing | 1.39Å | 1.45Å | |
| F22 | C19 | sing | 1.40Å | 1.36Å | |
| F07 | C06 | sing | 1.35Å | 1.36Å | |
| C19 | C14 | sing | 1.51Å | 1.53Å | |
| C19 | F20 | sing | 1.40Å | 1.36Å | |
| N15 | C16 | doub | 1.33Å | 1.32Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N11 | sing | 1.39Å | 1.46Å | |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| 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 | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C19 | F22 | 109.3° | 109.5° |
| F21 | C19 | C14 | 109.4° | 109.5° |
| F21 | C19 | F20 | 109.3° | 109.5° |
| N18 | C16 | N15 | 119.3° | 119.7° |
| N18 | C16 | C17 | 119.2° | 119.7° |
| C16 | N18 | H181 | 109.5° | 120.0° |
| C16 | N18 | H182 | 109.4° | 120.0° |
| F22 | C19 | C14 | 109.5° | 109.5° |
| F22 | C19 | F20 | 109.7° | 109.5° |
| F07 | C06 | C01 | 120.1° | 120.0° |
| F07 | C06 | C05 | 119.9° | 120.0° |
| C14 | C19 | F20 | 109.6° | 109.4° |
| C19 | C14 | N15 | 118.8° | 119.5° |
| C19 | C14 | C13 | 119.7° | 119.5° |
| C16 | N15 | C14 | 121.0° | 121.8° |
| N15 | C16 | C17 | 121.5° | 120.6° |
| N15 | C14 | C13 | 121.5° | 120.9° |
| C16 | C17 | C12 | 118.4° | 119.1° |
| C16 | C17 | H171 | 120.8° | 120.5° |
| C14 | C13 | C12 | 118.3° | 119.2° |
| C14 | C13 | H131 | 120.8° | 120.4° |
| C06 | C01 | C02 | 120.0° | 119.9° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C06 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | 120.0° | 120.1° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | 120.0° | 119.9° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C02 | C03 | C08 | 120.9° | 120.0° |
| C03 | C02 | H021 | 120.0° | 120.0° |
| C17 | C12 | C13 | 119.3° | 118.3° |
| C17 | C12 | N11 | 120.0° | 120.9° |
| C12 | C17 | H171 | 120.8° | 120.5° |
| C13 | C12 | N11 | 120.7° | 120.8° |
| C12 | C13 | H131 | 120.8° | 120.4° |
| C05 | C04 | C03 | 120.1° | 120.0° |
| C05 | C04 | H041 | 119.9° | 120.0° |
| C04 | C05 | H051 | 120.0° | 120.0° |
| C12 | N11 | C10 | 120.5° | 120.0° |
| C12 | N11 | H111 | 106.7° | 120.0° |
| C04 | C03 | C08 | 119.3° | 120.0° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C03 | C08 | C09 | 114.0° | 109.5° |
| C03 | C08 | H081 | 108.3° | 109.4° |
| C03 | C08 | H082 | 108.3° | 109.4° |
| C10 | C09 | C08 | 113.1° | 109.5° |
| C09 | C10 | N11 | 109.9° | 109.5° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C09 | C10 | H102 | 109.4° | 109.5° |
| C10 | C09 | H091 | 108.6° | 109.5° |
| C10 | C09 | H092 | 108.5° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.5° |
| C08 | C09 | H091 | 108.5° | 109.5° |
| C08 | C09 | H092 | 108.5° | 109.4° |
| N11 | C10 | H101 | 109.3° | 109.5° |
| N11 | C10 | H102 | 109.3° | 109.4° |
| C10 | N11 | H111 | 106.6° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H181 | N18 | H182 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C19 | F22 | C14 | 119.8° | 120.0° |
| F21 | C19 | F22 | F20 | 119.9° | 120.0° |
| F21 | C19 | C14 | F20 | 119.9° | 120.0° |
| F21 | C19 | C14 | N15 | 64.6° | 30.0° |
| F21 | C19 | C14 | C13 | 115.1° | 150.0° |
| N18 | C16 | N15 | C17 | 180.0° | 179.5° |
| N18 | C16 | N15 | C14 | 180.0° | 179.8° |
| N18 | C16 | C17 | C12 | 179.8° | 180.0° |
| N18 | C16 | C17 | H171 | 0.2° | 0.5° |
| C16 | N18 | H181 | H182 | 120.0° | 179.9° |
| F22 | C19 | C14 | F20 | 120.3° | 120.0° |
| F22 | C19 | C14 | N15 | 55.2° | 150.1° |
| F22 | C19 | C14 | C13 | 125.1° | 30.0° |
| F07 | C06 | C01 | C05 | 180.0° | 179.9° |
| F07 | C06 | C01 | C02 | 179.9° | 180.0° |
| F07 | C06 | C05 | C04 | 179.9° | 180.0° |
| F07 | C06 | C01 | H011 | 0.1° | 0.2° |
| F07 | C06 | C05 | H051 | 0.1° | 0.1° |
| C19 | C14 | N15 | C16 | 179.9° | 180.0° |
| C19 | C14 | N15 | C13 | 179.7° | 180.0° |
| C19 | C14 | C13 | C12 | 179.8° | 180.0° |
| C19 | C14 | C13 | H131 | 0.2° | 0.3° |
| F20 | C19 | C14 | N15 | 175.5° | 90.0° |
| F20 | C19 | C14 | C13 | 4.8° | 90.0° |
| C16 | N15 | C14 | C13 | 0.1° | 0.0° |
| N15 | C16 | C17 | C12 | 0.2° | 0.5° |
| N15 | C16 | C17 | H171 | 179.8° | 180.0° |
| N15 | C16 | N18 | H181 | 0.0° | 179.5° |
| N15 | C16 | N18 | H182 | 120.0° | 0.5° |
| C14 | N15 | C16 | C17 | 0.0° | 0.3° |
| N15 | C14 | C13 | C12 | 0.1° | 0.0° |
| N15 | C14 | C13 | H131 | 179.9° | 179.8° |
| C16 | C17 | C12 | H171 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C16 | C17 | C12 | N11 | 179.7° | 179.5° |
| C17 | C16 | N18 | H181 | 180.0° | 0.1° |
| C17 | C16 | N18 | H182 | 60.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.3° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | N11 | 179.6° | 179.8° |
| C06 | C01 | C02 | H011 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C01 | C02 | H021 | 179.7° | 180.0° |
| C01 | C06 | C05 | H051 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | C08 | 179.9° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C01 | H011 | 179.9° | 179.7° |
| C06 | C05 | C04 | H041 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | C08 | 179.4° | 180.0° |
| C02 | C03 | C08 | C09 | 51.8° | 90.0° |
| C03 | C02 | C01 | H011 | 179.7° | 179.7° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C02 | C03 | C08 | H081 | 172.5° | 150.0° |
| C02 | C03 | C08 | H082 | 68.8° | 30.0° |
| C17 | C12 | C13 | N11 | 179.5° | 180.0° |
| C17 | C12 | N11 | C10 | 76.4° | 0.0° |
| C17 | C12 | C13 | H131 | 179.9° | 180.0° |
| C17 | C12 | N11 | H111 | 45.2° | 179.9° |
| C13 | C12 | N11 | C10 | 104.1° | 180.0° |
| C13 | C12 | C17 | H171 | 179.7° | 180.0° |
| C13 | C12 | N11 | H111 | 134.3° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 179.9° | 180.0° |
| C12 | N11 | C10 | C09 | 74.4° | 180.0° |
| C12 | N11 | C10 | H111 | 121.6° | 179.9° |
| C12 | N11 | C10 | H101 | 45.7° | 60.0° |
| C12 | N11 | C10 | H102 | 165.6° | 60.0° |
| N11 | C12 | C13 | H131 | 0.4° | 0.0° |
| N11 | C12 | C17 | H171 | 0.2° | 0.0° |
| C04 | C03 | C08 | C09 | 128.8° | 90.0° |
| C04 | C03 | C02 | H021 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C03 | C08 | H081 | 8.1° | 30.0° |
| C04 | C03 | C08 | H082 | 110.5° | 150.0° |
| C03 | C08 | C09 | C10 | 112.5° | 180.0° |
| C03 | C08 | C09 | H081 | 120.7° | 120.0° |
| C03 | C08 | C09 | H082 | 120.7° | 120.0° |
| C08 | C03 | C02 | H021 | 0.1° | 0.0° |
| C08 | C03 | C04 | H041 | 0.2° | 0.0° |
| C03 | C08 | H081 | H082 | 117.9° | 119.9° |
| C03 | C08 | C09 | H091 | 8.0° | 59.9° |
| C03 | C08 | C09 | H092 | 126.9° | 60.0° |
| C10 | C09 | C08 | H091 | 120.5° | 120.1° |
| C10 | C09 | C08 | H092 | 120.5° | 120.0° |
| C09 | C10 | N11 | H101 | 120.1° | 120.0° |
| C09 | C10 | N11 | H102 | 120.1° | 120.0° |
| C09 | C10 | H101 | H102 | 119.8° | 120.0° |
| C10 | C09 | C08 | H081 | 8.1° | 60.0° |
| C10 | C09 | C08 | H082 | 126.8° | 60.0° |
| C10 | C09 | H091 | H092 | 118.4° | 120.0° |
| C09 | C10 | N11 | H111 | 47.2° | 0.1° |
| C08 | C09 | C10 | N11 | 149.9° | 180.0° |
| C08 | C09 | C10 | H101 | 90.0° | 60.0° |
| C08 | C09 | C10 | H102 | 29.9° | 60.0° |
| C09 | C08 | H081 | H082 | 117.9° | 120.1° |
| C08 | C09 | H091 | H092 | 118.3° | 120.0° |
| N11 | C10 | H101 | H102 | 119.8° | 120.0° |
| N11 | C10 | C09 | H091 | 89.5° | 60.0° |
| N11 | C10 | C09 | H092 | 29.4° | 60.0° |
| H101 | C10 | C09 | H091 | 30.5° | 60.0° |
| H101 | C10 | C09 | H092 | 149.5° | 180.0° |
| H101 | C10 | N11 | H111 | 167.3° | 119.9° |
| H102 | C10 | C09 | H091 | 150.4° | 179.9° |
| H102 | C10 | C09 | H092 | 90.6° | 59.9° |
| H102 | C10 | N11 | H111 | 72.9° | 120.0° |
| H011 | C01 | C02 | H021 | 0.3° | 0.2° |
| H041 | C04 | C05 | H051 | 0.2° | 0.1° |
| H081 | C08 | C09 | H091 | 128.7° | 60.0° |
| H081 | C08 | C09 | H092 | 112.4° | 180.0° |
| H082 | C08 | C09 | H091 | 112.7° | 179.9° |
| H082 | C08 | C09 | H092 | 6.3° | 60.0° |
