XA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C06 | sing | 1.39Å | 1.30Å | |
| N01 | C11 | sing | 1.47Å | 1.49Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C10 | sing | 1.35Å | 1.37Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N03 | O20 | sing | 1.22Å | 1.32Å | |
| C04 | C09 | sing | 1.38Å | 1.44Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | CL21 | sing | 1.74Å | 1.73Å | |
| C09 | N03 | sing | 1.48Å | 1.29Å | |
| C09 | C08 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C05 | sing | 1.47Å | 1.38Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H211 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | F23 | sing | 1.35Å | 1.32Å | |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | F24 | sing | 1.35Å | 1.33Å | |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | C10 | doub | 1.22Å | 1.22Å | |
| O19 | N03 | doub | 1.22Å | 1.32Å | |
| F22 | C16 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N01 | C11 | 123.6° | 120.0° |
| C06 | N01 | HN01 | 105.0° | 120.0° |
| N01 | C06 | C05 | 120.6° | 120.2° |
| N01 | C06 | C07 | 120.3° | 120.2° |
| C11 | N01 | HN01 | 105.0° | 120.0° |
| N01 | C11 | C12 | 110.0° | 109.5° |
| N01 | C11 | H111 | 109.3° | 109.4° |
| N01 | C11 | H211 | 109.3° | 109.5° |
| C10 | N02 | H102 | 120.0° | 120.0° |
| C10 | N02 | H202 | 120.0° | 120.0° |
| N02 | C10 | C05 | 120.5° | 120.0° |
| N02 | C10 | O18 | 119.1° | 120.0° |
| H102 | N02 | H202 | 120.0° | 120.0° |
| O20 | N03 | C09 | 121.0° | 120.0° |
| O20 | N03 | O19 | 118.2° | 120.0° |
| C09 | C04 | H04 | 119.3° | 120.0° |
| C09 | C04 | C05 | 121.3° | 120.0° |
| C04 | C09 | N03 | 118.9° | 119.8° |
| C04 | C09 | C08 | 118.5° | 120.4° |
| H04 | C04 | C05 | 119.3° | 120.0° |
| C04 | C05 | C06 | 119.2° | 119.6° |
| C04 | C05 | C10 | 119.2° | 120.2° |
| C05 | C06 | C07 | 119.1° | 119.6° |
| C06 | C05 | C10 | 121.6° | 120.2° |
| C06 | C07 | C08 | 122.0° | 120.0° |
| C06 | C07 | H07 | 119.0° | 119.9° |
| C08 | C07 | H07 | 119.0° | 120.0° |
| C07 | C08 | CL21 | 117.1° | 119.8° |
| C07 | C08 | C09 | 119.9° | 120.4° |
| CL21 | C08 | C09 | 123.0° | 119.8° |
| N03 | C09 | C08 | 122.6° | 119.8° |
| C09 | N03 | O19 | 120.7° | 120.0° |
| C05 | C10 | O18 | 120.3° | 120.0° |
| C12 | C11 | H111 | 109.3° | 109.5° |
| C12 | C11 | H211 | 109.3° | 109.5° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | C17 | 120.2° | 119.9° |
| H111 | C11 | H211 | 109.7° | 109.5° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | C17 | 119.8° | 120.1° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | F23 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| F23 | C14 | C15 | 120.1° | 120.0° |
| C14 | C15 | F24 | 120.2° | 120.0° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| F24 | C15 | C16 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | F22 | 120.0° | 120.0° |
| C12 | C17 | C16 | 120.1° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C16 | F22 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N01 | C11 | HN01 | 120.0° | 179.7° |
| N01 | C06 | C05 | C04 | 179.7° | 180.0° |
| N01 | C06 | C05 | C07 | 179.6° | 180.0° |
| N01 | C06 | C07 | C08 | 180.0° | 180.0° |
| N01 | C06 | C07 | H07 | 0.0° | 0.1° |
| N01 | C06 | C05 | C10 | 0.5° | 0.0° |
| C06 | N01 | C11 | C12 | 95.4° | 180.0° |
| C06 | N01 | C11 | H111 | 144.6° | 60.0° |
| C06 | N01 | C11 | H211 | 24.6° | 60.0° |
| C11 | N01 | C06 | C05 | 152.1° | 174.4° |
| C11 | N01 | C06 | C07 | 28.3° | 5.6° |
| N01 | C11 | C12 | H111 | 120.0° | 120.0° |
| N01 | C11 | C12 | H211 | 120.0° | 120.0° |
| N01 | C11 | H111 | H211 | 119.8° | 120.0° |
| N01 | C11 | C12 | C13 | 134.7° | 90.0° |
| N01 | C11 | C12 | C17 | 44.7° | 90.3° |
| HN01 | N01 | C06 | C05 | 87.9° | 5.9° |
| HN01 | N01 | C06 | C07 | 91.7° | 174.1° |
| HN01 | N01 | C11 | C12 | 24.6° | 0.3° |
| HN01 | N01 | C11 | H111 | 95.4° | 120.3° |
| HN01 | N01 | C11 | H211 | 144.6° | 119.7° |
| C10 | N02 | H102 | H202 | 180.0° | 179.9° |
| N02 | C10 | C05 | C04 | 24.8° | 5.9° |
| N02 | C10 | C05 | C06 | 155.4° | 174.1° |
| N02 | C10 | C05 | O18 | 178.7° | 180.0° |
| H102 | N02 | C10 | C05 | 178.7° | 0.0° |
| H102 | N02 | C10 | O18 | 0.0° | 179.9° |
| H202 | N02 | C10 | C05 | 1.3° | 180.0° |
| H202 | N02 | C10 | O18 | 180.0° | 0.0° |
| O20 | N03 | C09 | C04 | 144.6° | 0.1° |
| O20 | N03 | C09 | O19 | 177.6° | 179.9° |
| O20 | N03 | C09 | C08 | 35.5° | 179.8° |
| C09 | C04 | H04 | C05 | 180.0° | 179.7° |
| C09 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C09 | C08 | C07 | 0.7° | 0.0° |
| C04 | C09 | C08 | CL21 | 179.2° | 180.0° |
| C04 | C09 | N03 | C08 | 179.9° | 179.7° |
| C09 | C04 | C05 | C10 | 179.5° | 180.0° |
| C04 | C09 | N03 | O19 | 33.0° | 180.0° |
| H04 | C04 | C05 | C06 | 179.6° | 179.7° |
| H04 | C04 | C09 | N03 | 0.3° | 0.0° |
| H04 | C04 | C09 | C08 | 179.7° | 179.7° |
| H04 | C04 | C05 | C10 | 0.5° | 0.3° |
| C04 | C05 | C06 | C10 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C09 | N03 | 179.7° | 179.7° |
| C05 | C04 | C09 | C08 | 0.3° | 0.0° |
| C04 | C05 | C10 | O18 | 153.9° | 174.1° |
| C05 | C06 | C07 | C08 | 0.4° | 0.1° |
| C05 | C06 | C07 | H07 | 179.6° | 180.0° |
| C06 | C05 | C10 | O18 | 25.9° | 5.8° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | CL21 | 179.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C07 | C06 | C05 | C10 | 179.1° | 180.0° |
| C07 | C08 | CL21 | C09 | 179.9° | 179.9° |
| C07 | C08 | C09 | N03 | 179.4° | 179.7° |
| H07 | C07 | C08 | CL21 | 0.4° | 0.1° |
| H07 | C07 | C08 | C09 | 179.7° | 180.0° |
| CL21 | C08 | C09 | N03 | 0.7° | 0.3° |
| C08 | C09 | N03 | O19 | 146.9° | 0.3° |
| C12 | C11 | H111 | H211 | 119.8° | 120.0° |
| C11 | C12 | C13 | C17 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 0.4° | 0.0° |
| C11 | C12 | C17 | C16 | 179.5° | 179.8° |
| C11 | C12 | C17 | H17 | 0.5° | 0.0° |
| H111 | C11 | C12 | C13 | 105.3° | 30.0° |
| H111 | C11 | C12 | C17 | 75.3° | 149.7° |
| H211 | C11 | C12 | C13 | 14.7° | 150.0° |
| H211 | C11 | C12 | C17 | 164.7° | 29.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | F23 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C13 | C14 | F23 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | F24 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | C17 | 0.2° | 0.2° |
| H13 | C13 | C14 | F23 | 0.2° | 0.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C12 | C17 | 179.8° | 179.7° |
| F23 | C14 | C15 | F24 | 0.2° | 0.0° |
| F23 | C14 | C15 | C16 | 179.6° | 180.0° |
| C14 | C15 | F24 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | F22 | 179.6° | 180.0° |
| F24 | C15 | C16 | C17 | 179.9° | 179.7° |
| F24 | C15 | C16 | F22 | 0.3° | 0.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C15 | C16 | C17 | F22 | 179.8° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | F22 | 179.7° | 179.7° |
| H17 | C17 | C16 | F22 | 0.3° | 0.0° |
