3VP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | F2 | sing | 1.35Å | 1.33Å | |
| N2 | C13 | sing | 1.38Å | 1.38Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | C3 | sing | 1.51Å | 1.52Å | |
| C7 | C11 | sing | 1.52Å | 1.55Å | |
| C7 | N1 | sing | 1.45Å | 1.47Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.32Å | |
| C9 | O1 | sing | 1.43Å | 1.41Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | S1 | sing | 1.76Å | 1.78Å | |
| C13 | N1 | doub | 1.27Å | 1.30Å | |
| C8 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | S1 | sing | 1.81Å | 1.82Å | |
| C14 | F3 | sing | 1.40Å | 1.35Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 123.1° | 120.0° |
| C3 | C4 | F2 | 121.1° | 120.0° |
| C4 | C3 | C7 | 122.0° | 120.0° |
| C4 | C3 | C2 | 116.7° | 120.0° |
| C5 | C4 | F2 | 115.8° | 120.0° |
| C4 | C5 | C6 | 117.6° | 119.9° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| N2 | C13 | S1 | 111.6° | 118.1° |
| N2 | C13 | N1 | 119.6° | 118.3° |
| C13 | N2 | H12 | 120.0° | 120.0° |
| C13 | N2 | H13 | 120.0° | 120.0° |
| C8 | C7 | C3 | 110.0° | 108.2° |
| C8 | C7 | C11 | 109.6° | 109.3° |
| C8 | C7 | N1 | 102.6° | 110.2° |
| C7 | C8 | O1 | 111.5° | 109.3° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| C3 | C7 | C11 | 110.2° | 108.2° |
| C3 | C7 | N1 | 110.8° | 108.3° |
| C7 | C3 | C2 | 121.2° | 120.0° |
| C11 | C7 | N1 | 113.5° | 112.5° |
| C7 | C11 | C10 | 110.1° | 109.4° |
| C7 | C11 | C12 | 111.1° | 109.6° |
| C7 | C11 | H2 | 107.6° | 109.5° |
| C7 | N1 | C13 | 122.2° | 129.6° |
| C1 | C6 | C5 | 121.4° | 120.0° |
| C1 | C6 | F1 | 119.6° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C6 | C1 | H3 | 120.5° | 120.0° |
| C5 | C6 | F1 | 119.0° | 120.0° |
| C6 | C5 | H5 | 121.2° | 120.1° |
| O1 | C9 | C10 | 110.2° | 109.5° |
| O1 | C9 | C14 | 104.3° | 109.5° |
| C9 | O1 | C8 | 113.6° | 114.1° |
| O1 | C9 | H1 | 112.1° | 109.5° |
| C10 | C9 | C14 | 110.0° | 109.5° |
| C9 | C10 | C11 | 109.0° | 109.1° |
| C10 | C9 | H1 | 110.2° | 109.5° |
| C9 | C10 | H8 | 109.6° | 109.5° |
| C9 | C10 | H9 | 109.6° | 109.6° |
| C9 | C14 | F3 | 109.8° | 109.5° |
| C14 | C9 | H1 | 109.9° | 109.4° |
| C9 | C14 | H14 | 109.4° | 109.5° |
| C9 | C14 | H15 | 109.4° | 109.5° |
| S1 | C13 | N1 | 128.7° | 123.5° |
| C13 | S1 | C12 | 100.5° | 99.6° |
| O1 | C8 | H6 | 109.0° | 109.5° |
| O1 | C8 | H7 | 109.0° | 109.5° |
| C1 | C2 | C3 | 122.2° | 120.1° |
| C2 | C1 | H3 | 120.5° | 120.0° |
| C1 | C2 | H4 | 118.9° | 120.0° |
| C3 | C2 | H4 | 118.9° | 120.0° |
| C10 | C11 | C12 | 112.0° | 109.4° |
| C11 | C10 | H8 | 109.6° | 109.5° |
| C11 | C10 | H9 | 109.6° | 109.5° |
| C10 | C11 | H2 | 107.9° | 109.5° |
| C11 | C12 | S1 | 114.3° | 108.1° |
| C12 | C11 | H2 | 108.0° | 109.5° |
| C11 | C12 | H10 | 108.3° | 109.7° |
| C11 | C12 | H11 | 108.3° | 109.7° |
| S1 | C12 | H10 | 108.3° | 109.8° |
| S1 | C12 | H11 | 108.2° | 109.8° |
| F3 | C14 | H14 | 109.4° | 109.5° |
| F3 | C14 | H15 | 109.3° | 109.4° |
| H12 | N2 | H13 | 120.0° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.7° |
| H14 | C14 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | F2 | 179.5° | 179.7° |
| C4 | C3 | C7 | C8 | 58.0° | 60.0° |
| C4 | C3 | C7 | C2 | 178.3° | 180.0° |
| C4 | C3 | C7 | C11 | 62.8° | 58.3° |
| C4 | C3 | C7 | N1 | 170.7° | 179.4° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | H4 | 179.1° | 179.9° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C5 | C4 | C3 | C7 | 178.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | F1 | 179.4° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| F2 | C4 | C3 | C7 | 2.5° | 0.3° |
| F2 | C4 | C5 | C6 | 178.5° | 179.7° |
| F2 | C4 | C3 | C2 | 179.1° | 179.7° |
| F2 | C4 | C5 | H5 | 1.5° | 0.3° |
| N2 | C13 | N1 | C7 | 175.5° | 178.0° |
| N2 | C13 | S1 | N1 | 180.0° | 179.5° |
| N2 | C13 | S1 | C12 | 179.2° | 164.1° |
| C13 | N2 | H12 | H13 | 180.0° | 180.0° |
| C8 | C7 | C3 | C11 | 120.9° | 118.3° |
| C8 | C7 | C3 | N1 | 112.7° | 119.4° |
| C8 | C7 | C11 | N1 | 114.0° | 122.8° |
| C7 | C8 | O1 | C9 | 60.0° | 61.1° |
| C8 | C7 | N1 | C13 | 152.2° | 141.2° |
| C7 | C8 | O1 | H6 | 120.3° | 120.0° |
| C7 | C8 | O1 | H7 | 120.3° | 120.0° |
| C8 | C7 | C3 | C2 | 120.2° | 120.0° |
| C8 | C7 | C11 | C10 | 50.9° | 56.8° |
| C8 | C7 | C11 | C12 | 175.5° | 176.8° |
| C7 | C8 | H6 | H7 | 119.1° | 120.1° |
| C8 | C7 | C11 | H2 | 66.4° | 63.1° |
| C3 | C7 | C11 | N1 | 124.9° | 119.6° |
| C3 | C7 | N1 | C13 | 90.5° | 100.6° |
| C3 | C7 | C8 | O1 | 173.7° | 175.1° |
| C7 | C3 | C2 | C1 | 179.3° | 180.0° |
| C3 | C7 | C11 | C10 | 172.0° | 174.5° |
| C3 | C7 | C11 | C12 | 63.4° | 65.6° |
| C3 | C7 | C8 | H6 | 53.4° | 55.2° |
| C3 | C7 | C8 | H7 | 66.0° | 64.9° |
| C7 | C3 | C2 | H4 | 0.7° | 0.1° |
| C3 | C7 | C11 | H2 | 54.7° | 54.5° |
| C7 | C11 | C10 | C9 | 54.5° | 56.7° |
| C11 | C7 | N1 | C13 | 34.0° | 18.9° |
| C11 | C7 | C8 | O1 | 52.5° | 57.5° |
| C11 | C7 | C3 | C2 | 118.9° | 121.7° |
| C7 | C11 | C10 | C12 | 124.2° | 120.0° |
| C7 | C11 | C10 | H2 | 117.2° | 120.0° |
| C7 | C11 | C12 | H2 | 117.8° | 120.1° |
| C7 | C11 | C12 | S1 | 57.8° | 70.2° |
| C11 | C7 | C8 | H6 | 67.8° | 62.5° |
| C11 | C7 | C8 | H7 | 172.8° | 177.4° |
| C7 | C11 | C10 | H8 | 174.4° | 176.6° |
| C7 | C11 | C10 | H9 | 65.4° | 63.2° |
| C7 | C11 | C12 | H10 | 62.9° | 49.5° |
| C7 | C11 | C12 | H11 | 178.5° | 170.1° |
| C7 | N1 | C13 | S1 | 4.5° | 2.5° |
| N1 | C7 | C8 | O1 | 68.4° | 66.7° |
| N1 | C7 | C3 | C2 | 7.5° | 0.5° |
| N1 | C7 | C11 | C10 | 63.2° | 65.9° |
| N1 | C7 | C11 | C12 | 61.5° | 54.0° |
| N1 | C7 | C8 | H6 | 171.3° | 173.4° |
| N1 | C7 | C8 | H7 | 51.9° | 53.3° |
| N1 | C7 | C11 | H2 | 179.5° | 174.1° |
| C1 | C6 | C5 | F1 | 179.8° | 179.9° |
| C6 | C1 | C2 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | H4 | 178.5° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | C1 | H3 | 179.1° | 180.0° |
| F1 | C6 | C1 | C2 | 179.4° | 179.9° |
| F1 | C6 | C1 | H3 | 0.6° | 0.1° |
| F1 | C6 | C5 | H5 | 0.6° | 0.1° |
| O1 | C9 | C10 | C14 | 114.5° | 120.0° |
| O1 | C9 | C10 | H1 | 124.2° | 120.0° |
| O1 | C9 | C14 | H1 | 120.3° | 120.0° |
| O1 | C9 | C10 | C11 | 59.6° | 57.3° |
| O1 | C9 | C14 | F3 | 69.3° | 65.0° |
| C9 | O1 | C8 | H6 | 60.3° | 58.8° |
| C9 | O1 | C8 | H7 | 179.7° | 178.9° |
| O1 | C9 | C10 | H8 | 179.5° | 177.2° |
| O1 | C9 | C10 | H9 | 60.3° | 62.6° |
| O1 | C9 | C14 | H14 | 50.7° | 55.0° |
| O1 | C9 | C14 | H15 | 170.7° | 175.0° |
| C10 | C9 | C14 | H1 | 121.5° | 120.0° |
| C10 | C9 | O1 | C8 | 63.6° | 61.2° |
| C9 | C10 | C11 | H8 | 119.9° | 119.9° |
| C9 | C10 | C11 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | C12 | 178.6° | 176.7° |
| C10 | C9 | C14 | F3 | 172.5° | 175.0° |
| C9 | C10 | H8 | H9 | 120.2° | 120.2° |
| C9 | C10 | C11 | H2 | 62.7° | 63.3° |
| C10 | C9 | C14 | H14 | 67.5° | 64.9° |
| C10 | C9 | C14 | H15 | 52.5° | 55.0° |
| C14 | C9 | O1 | C8 | 178.4° | 178.8° |
| C14 | C9 | C10 | C11 | 174.1° | 177.3° |
| C9 | C14 | F3 | H14 | 120.0° | 120.0° |
| C9 | C14 | F3 | H15 | 120.1° | 120.1° |
| C14 | C9 | C10 | H8 | 66.0° | 62.8° |
| C14 | C9 | C10 | H9 | 54.1° | 57.4° |
| C9 | C14 | H14 | H15 | 119.9° | 120.0° |
| C13 | S1 | C12 | C11 | 27.4° | 47.9° |
| S1 | C13 | N2 | H12 | 0.0° | 0.0° |
| S1 | C13 | N2 | H13 | 180.0° | 180.0° |
| C13 | S1 | C12 | H10 | 93.3° | 71.8° |
| C13 | S1 | C12 | H11 | 148.2° | 167.5° |
| N1 | C13 | S1 | C12 | 0.7° | 16.5° |
| N1 | C13 | N2 | H12 | 180.0° | 179.5° |
| N1 | C13 | N2 | H13 | 0.0° | 0.5° |
| C8 | O1 | C9 | H1 | 59.5° | 58.8° |
| O1 | C8 | H6 | H7 | 119.1° | 120.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | H3 | 178.5° | 180.0° |
| C10 | C11 | C12 | H2 | 118.6° | 120.0° |
| C10 | C11 | C12 | S1 | 65.8° | 49.7° |
| C11 | C10 | C9 | H1 | 64.6° | 62.7° |
| C11 | C10 | H8 | H9 | 120.3° | 120.2° |
| C10 | C11 | C12 | H10 | 173.5° | 169.4° |
| C10 | C11 | C12 | H11 | 54.9° | 69.9° |
| C11 | C12 | S1 | H10 | 120.7° | 119.7° |
| C11 | C12 | S1 | H11 | 120.7° | 119.7° |
| C12 | C11 | C10 | H8 | 61.4° | 63.4° |
| C12 | C11 | C10 | H9 | 58.7° | 56.8° |
| C11 | C12 | H10 | H11 | 117.8° | 120.6° |
| S1 | C12 | C11 | H2 | 175.6° | 169.7° |
| S1 | C12 | H10 | H11 | 117.8° | 120.7° |
| F3 | C14 | C9 | H1 | 51.0° | 55.0° |
| F3 | C14 | H14 | H15 | 119.8° | 119.9° |
| H1 | C9 | C10 | H8 | 55.3° | 57.2° |
| H1 | C9 | C10 | H9 | 175.4° | 177.4° |
| H1 | C9 | C14 | H14 | 171.1° | 175.0° |
| H1 | C9 | C14 | H15 | 69.0° | 65.0° |
| H3 | C1 | C2 | H4 | 1.5° | 0.1° |
| H8 | C10 | C11 | H2 | 57.2° | 56.6° |
| H9 | C10 | C11 | H2 | 177.4° | 176.8° |
| H2 | C11 | C12 | H10 | 54.9° | 70.6° |
| H2 | C11 | C12 | H11 | 63.7° | 50.0° |
