733
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| O1 | C17 | doub | 1.22Å | 1.24Å | |
| C02 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N02 | sing | 1.35Å | 1.33Å | |
| C17 | C16 | sing | 1.47Å | 1.52Å | |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C16 | doub | 1.42Å | 1.44Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C04 | N01 | sing | 1.39Å | 1.43Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N01 | C05 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C14 | F | sing | 1.35Å | 1.36Å | |
| CL3 | C11 | sing | 1.74Å | 1.75Å | |
| CL1 | C07 | sing | 1.74Å | 1.74Å | |
| C06 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.74Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N02 | H12 | sing | 0.97Å | 1.00Å | |
| N02 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N1 | 119.6° | 119.1° |
| C01 | C02 | C03 | 120.3° | 119.1° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| O1 | C17 | N02 | 115.3° | 120.0° |
| O1 | C17 | C16 | 124.0° | 120.0° |
| N1 | C02 | C03 | 120.1° | 121.8° |
| C02 | N1 | C1 | 124.1° | 121.8° |
| C02 | C03 | C04 | 119.7° | 119.7° |
| C02 | C03 | H4 | 120.2° | 120.2° |
| N02 | C17 | C16 | 120.7° | 120.0° |
| C17 | N02 | H12 | 120.0° | 120.0° |
| C17 | N02 | H13 | 120.0° | 119.9° |
| C17 | C16 | C1 | 124.4° | 120.3° |
| C17 | C16 | C15 | 117.9° | 120.3° |
| N1 | C1 | C16 | 121.9° | 120.9° |
| N1 | C1 | C12 | 117.6° | 120.0° |
| C03 | C04 | C12 | 117.8° | 117.9° |
| C03 | C04 | N01 | 120.8° | 121.1° |
| C04 | C03 | H4 | 120.1° | 120.1° |
| C16 | C1 | C12 | 120.5° | 119.1° |
| C1 | C16 | C15 | 117.7° | 119.5° |
| C1 | C12 | C04 | 120.7° | 118.9° |
| C1 | C12 | C13 | 119.4° | 119.9° |
| C16 | C15 | C14 | 121.6° | 120.7° |
| C16 | C15 | H11 | 119.2° | 119.7° |
| C12 | C04 | N01 | 121.3° | 121.0° |
| C04 | C12 | C13 | 119.9° | 121.2° |
| C04 | N01 | C05 | 122.0° | 120.0° |
| C04 | N01 | H5 | 106.3° | 120.1° |
| C12 | C13 | C14 | 121.0° | 120.1° |
| C12 | C13 | H10 | 119.5° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.8° |
| C15 | C14 | F | 121.3° | 119.6° |
| C14 | C15 | H11 | 119.2° | 119.6° |
| N01 | C05 | C06 | 112.2° | 109.5° |
| C05 | N01 | H5 | 106.3° | 120.0° |
| N01 | C05 | H6 | 108.8° | 109.5° |
| N01 | C05 | H7 | 108.8° | 109.4° |
| C13 | C14 | F | 118.9° | 119.6° |
| C14 | C13 | H10 | 119.5° | 120.0° |
| C05 | C06 | C11 | 120.6° | 120.0° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | H6 | 108.8° | 109.5° |
| C06 | C05 | H7 | 108.8° | 109.5° |
| CL3 | C11 | C06 | 122.3° | 120.0° |
| CL3 | C11 | C10 | 117.8° | 120.0° |
| CL1 | C07 | C06 | 122.0° | 120.0° |
| CL1 | C07 | C08 | 117.3° | 120.0° |
| C11 | C06 | C07 | 118.9° | 120.0° |
| C06 | C11 | C10 | 119.9° | 120.0° |
| C06 | C07 | C08 | 120.7° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C11 | C10 | CL2 | 119.0° | 120.0° |
| C07 | C08 | C09 | 120.7° | 120.0° |
| C07 | C08 | H8 | 119.6° | 120.0° |
| C08 | C09 | C10 | 119.2° | 120.0° |
| C09 | C08 | H8 | 119.6° | 120.0° |
| C08 | C09 | H9 | 120.4° | 120.0° |
| C09 | C10 | CL2 | 120.4° | 120.0° |
| C10 | C09 | H9 | 120.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.4° |
| H12 | N02 | H13 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N1 | C03 | 179.3° | 179.8° |
| C01 | C02 | N1 | C1 | 179.5° | 179.8° |
| C01 | C02 | C03 | C04 | 179.5° | 179.9° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.4° | 0.0° |
| O1 | C17 | N02 | C16 | 178.0° | 180.0° |
| O1 | C17 | C16 | C1 | 6.7° | 0.0° |
| O1 | C17 | C16 | C15 | 172.2° | 180.0° |
| O1 | C17 | N02 | H12 | 0.0° | 180.0° |
| O1 | C17 | N02 | H13 | 180.0° | 0.0° |
| N1 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | N1 | C1 | C16 | 179.6° | 179.7° |
| C02 | N1 | C1 | C12 | 0.1° | 0.4° |
| N1 | C02 | C01 | H1 | 0.0° | 90.0° |
| N1 | C02 | C01 | H2 | 120.0° | 150.0° |
| N1 | C02 | C01 | H3 | 120.0° | 30.0° |
| N1 | C02 | C03 | H4 | 179.8° | 179.8° |
| C03 | C02 | N1 | C1 | 0.2° | 0.4° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C12 | 0.1° | 0.1° |
| C02 | C03 | C04 | N01 | 179.1° | 180.0° |
| C03 | C02 | C01 | H1 | 179.3° | 89.7° |
| C03 | C02 | C01 | H2 | 60.7° | 30.2° |
| C03 | C02 | C01 | H3 | 59.3° | 150.3° |
| N02 | C17 | C16 | C1 | 175.5° | 180.0° |
| N02 | C17 | C16 | C15 | 5.6° | 0.1° |
| C17 | N02 | H12 | H13 | 180.0° | 180.0° |
| C17 | C16 | C1 | N1 | 0.3° | 0.2° |
| C17 | C16 | C1 | C15 | 178.9° | 180.0° |
| C17 | C16 | C1 | C12 | 179.2° | 179.9° |
| C17 | C16 | C15 | C14 | 179.2° | 180.0° |
| C17 | C16 | C15 | H11 | 0.8° | 0.1° |
| C16 | C17 | N02 | H12 | 178.0° | 0.0° |
| C16 | C17 | N02 | H13 | 2.0° | 180.0° |
| N1 | C1 | C16 | C12 | 179.5° | 179.9° |
| N1 | C1 | C16 | C15 | 179.2° | 179.8° |
| N1 | C1 | C12 | C04 | 0.4° | 0.1° |
| N1 | C1 | C12 | C13 | 179.4° | 179.8° |
| C03 | C04 | C12 | C1 | 0.4° | 0.1° |
| C03 | C04 | C12 | N01 | 179.0° | 180.0° |
| C03 | C04 | C12 | C13 | 179.4° | 180.0° |
| C03 | C04 | N01 | C05 | 18.5° | 0.0° |
| C03 | C04 | N01 | H5 | 103.3° | 180.0° |
| C16 | C1 | C12 | C04 | 179.9° | 180.0° |
| C16 | C1 | C12 | C13 | 0.1° | 0.1° |
| C1 | C16 | C15 | C14 | 0.3° | 0.0° |
| C1 | C16 | C15 | H11 | 179.7° | 179.9° |
| C12 | C1 | C16 | C15 | 0.3° | 0.0° |
| C1 | C12 | C04 | C13 | 179.8° | 179.9° |
| C1 | C12 | C04 | N01 | 179.4° | 179.9° |
| C1 | C12 | C13 | C14 | 0.2° | 0.1° |
| C1 | C12 | C13 | H10 | 179.8° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | F | 179.6° | 179.9° |
| C12 | C04 | N01 | C05 | 162.6° | 180.0° |
| C04 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C04 | C03 | H4 | 179.9° | 180.0° |
| C12 | C04 | N01 | H5 | 75.7° | 0.0° |
| C04 | C12 | C13 | H10 | 0.4° | 0.1° |
| N01 | C04 | C12 | C13 | 0.4° | 0.0° |
| C04 | N01 | C05 | H5 | 121.7° | 180.0° |
| C04 | N01 | C05 | C06 | 167.8° | 180.0° |
| N01 | C04 | C03 | H4 | 0.9° | 0.0° |
| C04 | N01 | C05 | H6 | 47.4° | 59.9° |
| C04 | N01 | C05 | H7 | 71.8° | 60.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | F | 179.9° | 180.0° |
| C15 | C14 | C13 | F | 179.7° | 179.9° |
| C15 | C14 | C13 | H10 | 179.7° | 180.0° |
| N01 | C05 | C06 | H6 | 120.4° | 120.1° |
| N01 | C05 | C06 | H7 | 120.4° | 120.0° |
| N01 | C05 | C06 | C11 | 72.5° | 90.0° |
| N01 | C05 | C06 | C07 | 107.5° | 89.7° |
| N01 | C05 | H6 | H7 | 118.7° | 119.9° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C05 | C06 | C11 | CL3 | 0.5° | 0.0° |
| C05 | C06 | C07 | CL1 | 0.8° | 0.0° |
| C05 | C06 | C11 | C07 | 180.0° | 179.7° |
| C05 | C06 | C11 | C10 | 179.7° | 179.7° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C06 | C05 | N01 | H5 | 70.5° | 0.1° |
| C06 | C05 | H6 | H7 | 118.7° | 120.0° |
| F | C14 | C13 | H10 | 0.1° | 0.1° |
| F | C14 | C15 | H11 | 0.4° | 0.0° |
| CL3 | C11 | C06 | C10 | 179.1° | 179.6° |
| CL3 | C11 | C06 | C07 | 179.4° | 179.7° |
| CL3 | C11 | C10 | C09 | 179.4° | 179.7° |
| CL3 | C11 | C10 | CL2 | 0.1° | 0.1° |
| CL1 | C07 | C06 | C11 | 179.2° | 179.7° |
| CL1 | C07 | C06 | C08 | 179.0° | 179.9° |
| CL1 | C07 | C08 | C09 | 179.1° | 180.0° |
| CL1 | C07 | C08 | H8 | 0.9° | 0.0° |
| C11 | C06 | C07 | C08 | 0.3° | 0.4° |
| C06 | C11 | C10 | C09 | 0.2° | 0.7° |
| C06 | C11 | C10 | CL2 | 179.1° | 179.7° |
| C11 | C06 | C05 | H6 | 167.1° | 30.1° |
| C11 | C06 | C05 | H7 | 47.9° | 150.0° |
| C07 | C06 | C11 | C10 | 0.3° | 0.7° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C05 | H6 | 12.9° | 150.3° |
| C07 | C06 | C05 | H7 | 132.1° | 30.3° |
| C06 | C07 | C08 | H8 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.3° |
| C11 | C10 | C09 | CL2 | 179.3° | 179.6° |
| C11 | C10 | C09 | H9 | 180.0° | 179.7° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C07 | C08 | C09 | H9 | 179.9° | 180.0° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C08 | C09 | C10 | CL2 | 179.2° | 180.0° |
| C10 | C09 | C08 | H8 | 179.9° | 180.0° |
| CL2 | C10 | C09 | H9 | 0.8° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | N01 | C05 | H6 | 169.1° | 120.0° |
| H5 | N01 | C05 | H7 | 49.9° | 120.0° |
| H8 | C08 | C09 | H9 | 0.1° | 0.0° |
