JVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.82Å | |
| C16 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.47Å | 1.54Å | |
| C09 | O10 | doub | 1.22Å | 1.19Å | |
| C09 | N08 | sing | 1.35Å | 1.46Å | |
| N08 | C07 | sing | 1.47Å | 1.46Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å | |
| S17 | H21 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.1° | 120.4° |
| C14 | C15 | C16 | 120.7° | 120.1° |
| C15 | C14 | H17 | 120.5° | 119.8° |
| C14 | C15 | H18 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.4° |
| C14 | C13 | H16 | 119.8° | 119.8° |
| C13 | C14 | H17 | 120.5° | 119.7° |
| C15 | C16 | S17 | 117.3° | 120.2° |
| C15 | C16 | C11 | 120.4° | 119.6° |
| C16 | C15 | H18 | 119.6° | 120.0° |
| C13 | C12 | C11 | 121.0° | 119.9° |
| C13 | C12 | H15 | 119.5° | 120.1° |
| C12 | C13 | H16 | 119.7° | 119.8° |
| S17 | C16 | C11 | 122.3° | 120.2° |
| C16 | S17 | H21 | 102.0° | 103.0° |
| C16 | C11 | C12 | 118.3° | 119.5° |
| C16 | C11 | C09 | 123.3° | 120.2° |
| C12 | C11 | C09 | 118.3° | 120.2° |
| C11 | C12 | H15 | 119.5° | 120.0° |
| C11 | C09 | O10 | 120.8° | 120.0° |
| C11 | C09 | N08 | 119.6° | 120.0° |
| O10 | C09 | N08 | 119.6° | 119.9° |
| C09 | N08 | C07 | 122.8° | 120.0° |
| C09 | N08 | H20 | 118.6° | 120.0° |
| N08 | C07 | C06 | 109.3° | 109.5° |
| N08 | C07 | H13 | 109.5° | 109.4° |
| N08 | C07 | H14 | 109.5° | 109.5° |
| C07 | N08 | H20 | 118.6° | 120.0° |
| C05 | C04 | N03 | 112.0° | 109.4° |
| C05 | C04 | H6 | 108.9° | 109.4° |
| C05 | C04 | H7 | 108.8° | 109.5° |
| C04 | C05 | H8 | 109.5° | 109.5° |
| C04 | C05 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.5° |
| C07 | C06 | N03 | 111.2° | 109.5° |
| C07 | C06 | H11 | 109.0° | 109.5° |
| C07 | C06 | H12 | 109.1° | 109.4° |
| C06 | C07 | H13 | 109.5° | 109.5° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | N03 | C04 | 111.7° | 111.0° |
| C06 | N03 | C02 | 110.4° | 110.9° |
| N03 | C06 | H11 | 109.0° | 109.5° |
| N03 | C06 | H12 | 109.0° | 109.5° |
| C04 | N03 | C02 | 110.2° | 111.0° |
| N03 | C04 | H6 | 108.8° | 109.5° |
| N03 | C04 | H7 | 108.9° | 109.5° |
| N03 | C02 | C01 | 109.3° | 109.4° |
| N03 | C02 | H4 | 109.5° | 109.5° |
| N03 | C02 | H5 | 109.5° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 109.5° | 109.4° |
| C01 | C02 | H5 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.6° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.5° |
| H8 | C05 | H9 | 109.5° | 109.4° |
| H8 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.4° |
| H13 | C07 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H17 | 180.0° | 179.8° |
| C14 | C15 | C16 | H18 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C16 | S17 | 179.5° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | H16 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | H15 | 179.2° | 179.9° |
| C13 | C14 | C15 | H18 | 179.9° | 180.0° |
| C15 | C16 | S17 | C11 | 179.5° | 179.5° |
| C15 | C16 | C11 | C12 | 0.3° | 0.6° |
| C15 | C16 | C11 | C09 | 179.8° | 179.7° |
| C16 | C15 | C14 | H17 | 179.9° | 180.0° |
| C15 | C16 | S17 | H21 | 180.0° | 90.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.3° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 179.8° | 180.0° |
| C12 | C13 | C14 | H17 | 179.5° | 179.8° |
| S17 | C16 | C11 | C12 | 179.8° | 180.0° |
| S17 | C16 | C11 | C09 | 0.7° | 0.3° |
| S17 | C16 | C15 | H18 | 0.5° | 0.2° |
| C16 | C11 | C12 | C09 | 179.5° | 179.7° |
| C16 | C11 | C09 | O10 | 47.8° | 0.3° |
| C16 | C11 | C09 | N08 | 133.4° | 179.7° |
| C16 | C11 | C12 | H15 | 179.3° | 179.8° |
| C11 | C16 | C15 | H18 | 180.0° | 179.7° |
| C11 | C16 | S17 | H21 | 0.5° | 90.5° |
| C12 | C11 | C09 | O10 | 131.7° | 180.0° |
| C12 | C11 | C09 | N08 | 47.1° | 0.0° |
| C11 | C12 | C13 | H16 | 179.3° | 179.9° |
| C11 | C09 | O10 | N08 | 178.8° | 180.0° |
| C11 | C09 | N08 | C07 | 179.3° | 180.0° |
| C09 | C11 | C12 | H15 | 0.2° | 0.1° |
| C11 | C09 | N08 | H20 | 0.7° | 0.0° |
| O10 | C09 | N08 | C07 | 0.5° | 0.1° |
| O10 | C09 | N08 | H20 | 179.4° | 180.0° |
| C09 | N08 | C07 | H20 | 180.0° | 179.9° |
| C09 | N08 | C07 | C06 | 92.1° | 180.0° |
| C09 | N08 | C07 | H13 | 148.0° | 60.0° |
| C09 | N08 | C07 | H14 | 27.9° | 59.9° |
| N08 | C07 | C06 | H13 | 120.0° | 119.9° |
| N08 | C07 | C06 | H14 | 120.0° | 120.1° |
| N08 | C07 | C06 | N03 | 70.8° | 180.0° |
| N08 | C07 | C06 | H11 | 169.0° | 59.9° |
| N08 | C07 | C06 | H12 | 49.5° | 60.0° |
| N08 | C07 | H13 | H14 | 120.1° | 120.0° |
| C05 | C04 | N03 | C06 | 79.9° | 75.0° |
| C05 | C04 | N03 | H6 | 120.4° | 119.9° |
| C05 | C04 | N03 | H7 | 120.4° | 120.0° |
| C05 | C04 | N03 | C02 | 157.0° | 161.1° |
| C05 | C04 | H6 | H7 | 118.9° | 120.0° |
| C04 | C05 | H8 | H9 | 120.0° | 119.9° |
| C04 | C05 | H8 | H10 | 120.0° | 120.0° |
| C04 | C05 | H9 | H10 | 120.0° | 120.1° |
| C07 | C06 | N03 | H11 | 120.2° | 120.0° |
| C07 | C06 | N03 | H12 | 120.3° | 120.0° |
| C07 | C06 | N03 | C04 | 161.2° | 170.0° |
| C07 | C06 | N03 | C02 | 75.7° | 66.1° |
| C07 | C06 | H11 | H12 | 119.2° | 119.9° |
| C06 | C07 | H13 | H14 | 120.1° | 120.0° |
| C06 | C07 | N08 | H20 | 87.9° | 0.1° |
| C06 | N03 | C04 | C02 | 123.1° | 123.9° |
| C06 | N03 | C02 | C01 | 65.4° | 164.1° |
| C06 | N03 | C02 | H4 | 174.6° | 75.9° |
| C06 | N03 | C02 | H5 | 54.6° | 44.2° |
| C06 | N03 | C04 | H6 | 40.5° | 45.0° |
| C06 | N03 | C04 | H7 | 159.7° | 165.0° |
| N03 | C06 | H11 | H12 | 119.2° | 120.0° |
| N03 | C06 | C07 | H13 | 49.2° | 60.0° |
| N03 | C06 | C07 | H14 | 169.2° | 59.9° |
| C04 | N03 | C02 | C01 | 58.5° | 72.0° |
| C04 | N03 | C02 | H4 | 61.5° | 48.0° |
| C04 | N03 | C02 | H5 | 178.5° | 168.1° |
| N03 | C04 | H6 | H7 | 118.8° | 120.1° |
| N03 | C04 | C05 | H8 | 180.0° | 56.5° |
| N03 | C04 | C05 | H9 | 60.0° | 176.4° |
| N03 | C04 | C05 | H10 | 60.0° | 63.5° |
| C04 | N03 | C06 | H11 | 78.5° | 69.9° |
| C04 | N03 | C06 | H12 | 41.0° | 50.1° |
| N03 | C02 | C01 | H4 | 120.0° | 119.9° |
| N03 | C02 | C01 | H5 | 120.0° | 120.0° |
| N03 | C02 | C01 | H1 | 180.0° | 174.9° |
| N03 | C02 | C01 | H2 | 60.0° | 65.1° |
| N03 | C02 | C01 | H3 | 60.0° | 54.8° |
| N03 | C02 | H4 | H5 | 120.1° | 120.1° |
| C02 | N03 | C04 | H6 | 82.6° | 78.9° |
| C02 | N03 | C04 | H7 | 36.6° | 41.1° |
| C02 | N03 | C06 | H11 | 44.5° | 54.0° |
| C02 | N03 | C06 | H12 | 164.0° | 174.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H4 | H5 | 120.1° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 60.0° | 65.2° |
| H1 | C01 | C02 | H5 | 60.0° | 54.9° |
| H2 | C01 | C02 | H4 | 180.0° | 54.9° |
| H2 | C01 | C02 | H5 | 60.0° | 174.9° |
| H3 | C01 | C02 | H4 | 60.0° | 174.8° |
| H3 | C01 | C02 | H5 | 180.0° | 65.2° |
| H6 | C04 | C05 | H8 | 59.6° | 176.5° |
| H6 | C04 | C05 | H9 | 60.4° | 63.6° |
| H6 | C04 | C05 | H10 | 179.7° | 56.5° |
| H7 | C04 | C05 | H8 | 59.6° | 63.6° |
| H7 | C04 | C05 | H9 | 179.6° | 56.4° |
| H7 | C04 | C05 | H10 | 60.4° | 176.4° |
| H8 | C05 | H9 | H10 | 120.0° | 120.0° |
| H11 | C06 | C07 | H13 | 71.1° | 60.0° |
| H11 | C06 | C07 | H14 | 49.0° | 180.0° |
| H12 | C06 | C07 | H13 | 169.4° | 180.0° |
| H12 | C06 | C07 | H14 | 70.5° | 60.1° |
| H13 | C07 | N08 | H20 | 32.1° | 120.0° |
| H14 | C07 | N08 | H20 | 152.1° | 120.0° |
| H15 | C12 | C13 | H16 | 0.8° | 0.0° |
| H16 | C13 | C14 | H17 | 0.5° | 0.2° |
| H17 | C14 | C15 | H18 | 0.1° | 0.2° |
