VFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.36Å | 1.36Å | |
| C8 | C4 | sing | 1.40Å | 1.45Å | |
| C7 | C6 | sing | 1.41Å | 1.44Å | |
| N1 | C | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.41Å | Aromatic |
| N | C | sing | 1.38Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N3 | sing | 1.46Å | 1.45Å | |
| C4 | C5 | doub | 1.35Å | 1.34Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| C6 | N4 | sing | 1.35Å | 1.37Å | |
| C | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.28Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.36Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| N3 | C9 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | sing | 1.47Å | 1.45Å | |
| O2 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | S | sing | 1.81Å | 1.78Å | |
| S | C11 | sing | 1.76Å | 1.77Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.73Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C4 | 121.1° | 119.2° |
| C8 | C7 | C6 | 120.6° | 119.3° |
| C7 | C8 | H13 | 119.4° | 120.4° |
| C8 | C7 | H14 | 119.7° | 120.3° |
| C8 | C4 | C3 | 121.0° | 120.0° |
| C8 | C4 | C5 | 117.0° | 120.0° |
| C4 | C8 | H13 | 119.4° | 120.4° |
| C7 | C6 | O | 125.7° | 120.0° |
| C7 | C6 | N4 | 115.2° | 120.0° |
| C6 | C7 | H14 | 119.7° | 120.3° |
| C | N1 | N2 | 105.6° | 109.3° |
| N1 | C | N | 129.4° | 126.4° |
| N1 | C | O2 | 112.7° | 107.3° |
| N1 | N2 | C1 | 106.4° | 109.5° |
| N | C | O2 | 117.8° | 126.4° |
| C | N | H9 | 109.5° | 120.1° |
| C | N | H10 | 109.5° | 120.0° |
| C4 | C3 | N3 | 114.9° | 109.5° |
| C3 | C4 | C5 | 122.0° | 120.0° |
| C4 | C3 | H11 | 108.1° | 109.5° |
| C4 | C3 | H12 | 108.1° | 109.4° |
| C3 | N3 | C9 | 120.1° | 120.0° |
| C3 | N3 | C2 | 116.1° | 120.0° |
| N3 | C3 | H11 | 108.1° | 109.5° |
| N3 | C3 | H12 | 108.1° | 109.5° |
| C4 | C5 | N4 | 121.7° | 120.7° |
| C4 | C5 | H16 | 119.1° | 119.6° |
| O | C6 | N4 | 119.0° | 120.0° |
| C6 | N4 | C5 | 124.4° | 120.7° |
| C6 | N4 | H15 | 117.8° | 119.6° |
| C | O2 | C1 | 102.2° | 106.3° |
| N2 | C1 | O2 | 112.8° | 107.6° |
| N2 | C1 | C2 | 125.3° | 126.2° |
| N4 | C5 | H16 | 119.2° | 119.6° |
| C5 | N4 | H15 | 117.8° | 119.7° |
| O1 | C9 | N3 | 122.0° | 120.0° |
| O1 | C9 | C10 | 119.5° | 120.0° |
| C9 | N3 | C2 | 122.6° | 120.0° |
| N3 | C9 | C10 | 118.3° | 120.0° |
| N3 | C2 | C1 | 109.1° | 109.4° |
| N3 | C2 | H7 | 109.6° | 109.5° |
| N3 | C2 | H8 | 109.6° | 109.5° |
| O2 | C1 | C2 | 117.1° | 126.2° |
| C1 | C2 | H7 | 109.6° | 109.5° |
| C1 | C2 | H8 | 109.6° | 109.4° |
| C9 | C10 | S | 103.2° | 109.5° |
| C9 | C10 | H5 | 111.0° | 109.4° |
| C9 | C10 | H6 | 111.0° | 109.4° |
| C10 | S | C11 | 101.8° | 103.0° |
| S | C10 | H5 | 111.0° | 109.5° |
| S | C10 | H6 | 111.0° | 109.5° |
| S | C11 | C12 | 123.4° | 120.1° |
| S | C11 | C16 | 118.8° | 120.1° |
| C12 | C11 | C16 | 117.7° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H4 | 119.7° | 120.0° |
| C11 | C16 | CL | 120.1° | 120.0° |
| C11 | C16 | C15 | 121.8° | 119.9° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | H3 | 119.8° | 119.9° |
| C13 | C12 | H4 | 119.7° | 120.1° |
| CL | C16 | C15 | 117.9° | 120.0° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C16 | C15 | H1 | 120.3° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H2 | 120.0° | 119.9° |
| C14 | C13 | H3 | 119.7° | 120.0° |
| C14 | C15 | H1 | 120.3° | 120.0° |
| C15 | C14 | H2 | 120.0° | 119.9° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.5° |
| H9 | N | H10 | 109.4° | 120.0° |
| H11 | C3 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C4 | H13 | 180.0° | 179.9° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C7 | C8 | C4 | C3 | 176.5° | 180.0° |
| C7 | C8 | C4 | C5 | 1.5° | 0.3° |
| C8 | C7 | C6 | O | 175.7° | 180.0° |
| C8 | C7 | C6 | N4 | 1.3° | 0.0° |
| C4 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C4 | C3 | C5 | 177.8° | 179.7° |
| C8 | C4 | C3 | N3 | 151.7° | 84.7° |
| C8 | C4 | C5 | N4 | 1.1° | 0.6° |
| C8 | C4 | C3 | H11 | 30.9° | 155.2° |
| C8 | C4 | C3 | H12 | 87.5° | 35.3° |
| C4 | C8 | C7 | H14 | 179.7° | 180.0° |
| C8 | C4 | C5 | H16 | 178.9° | 179.8° |
| C7 | C6 | O | N4 | 176.9° | 180.0° |
| C7 | C6 | N4 | C5 | 1.8° | 0.3° |
| C6 | C7 | C8 | H13 | 179.7° | 180.0° |
| C7 | C6 | N4 | H15 | 178.2° | 180.0° |
| N1 | C | N | O2 | 175.4° | 179.8° |
| C | N1 | N2 | C1 | 2.5° | 0.0° |
| N1 | C | O2 | C1 | 3.6° | 0.4° |
| N1 | C | N | H9 | 0.0° | 0.1° |
| N1 | C | N | H10 | 120.0° | 179.9° |
| N2 | N1 | C | N | 174.8° | 179.9° |
| N2 | N1 | C | O2 | 0.9° | 0.2° |
| N1 | N2 | C1 | O2 | 5.0° | 0.3° |
| N1 | N2 | C1 | C2 | 149.7° | 179.9° |
| N | C | O2 | C1 | 172.6° | 179.8° |
| C | N | H9 | H10 | 120.0° | 179.9° |
| C4 | C3 | N3 | H11 | 120.8° | 120.0° |
| C4 | C3 | N3 | H12 | 120.8° | 119.9° |
| C3 | C4 | C5 | N4 | 176.9° | 179.7° |
| C4 | C3 | N3 | C9 | 123.1° | 90.0° |
| C4 | C3 | N3 | C2 | 68.6° | 90.0° |
| C4 | C3 | H11 | H12 | 117.5° | 119.9° |
| C3 | C4 | C8 | H13 | 3.5° | 0.0° |
| C3 | C4 | C5 | H16 | 3.1° | 0.1° |
| N3 | C3 | C4 | C5 | 26.2° | 95.0° |
| C3 | N3 | C9 | O1 | 14.8° | 0.0° |
| C3 | N3 | C9 | C2 | 167.5° | 180.0° |
| C3 | N3 | C2 | C1 | 78.2° | 90.0° |
| C3 | N3 | C9 | C10 | 159.5° | 180.0° |
| C3 | N3 | C2 | H7 | 161.8° | 30.0° |
| C3 | N3 | C2 | H8 | 41.8° | 150.0° |
| N3 | C3 | H11 | H12 | 117.5° | 120.0° |
| C4 | C5 | N4 | C6 | 0.6° | 0.6° |
| C4 | C5 | N4 | H16 | 180.0° | 179.6° |
| C5 | C4 | C3 | H11 | 147.0° | 25.1° |
| C5 | C4 | C3 | H12 | 94.7° | 145.0° |
| C5 | C4 | C8 | H13 | 178.5° | 179.7° |
| C4 | C5 | N4 | H15 | 179.4° | 179.7° |
| O | C6 | N4 | C5 | 175.5° | 179.7° |
| O | C6 | C7 | H14 | 4.3° | 0.0° |
| O | C6 | N4 | H15 | 4.6° | 0.1° |
| C6 | N4 | C5 | H15 | 180.0° | 179.7° |
| N4 | C6 | C7 | H14 | 178.7° | 180.0° |
| C6 | N4 | C5 | H16 | 179.4° | 179.8° |
| C | O2 | C1 | N2 | 5.3° | 0.4° |
| C | O2 | C1 | C2 | 151.6° | 179.9° |
| O2 | C | N | H9 | 175.4° | 179.7° |
| O2 | C | N | H10 | 55.5° | 0.2° |
| N2 | C1 | C2 | N3 | 99.6° | 90.1° |
| N2 | C1 | O2 | C2 | 156.9° | 179.7° |
| N2 | C1 | C2 | H7 | 140.4° | 29.9° |
| N2 | C1 | C2 | H8 | 20.3° | 150.0° |
| O1 | C9 | N3 | C10 | 174.3° | 180.0° |
| O1 | C9 | N3 | C2 | 177.7° | 180.0° |
| O1 | C9 | C10 | S | 11.2° | 0.0° |
| O1 | C9 | C10 | H5 | 130.2° | 120.0° |
| O1 | C9 | C10 | H6 | 107.8° | 120.0° |
| C9 | N3 | C2 | C1 | 89.8° | 90.0° |
| N3 | C9 | C10 | S | 174.4° | 180.0° |
| N3 | C9 | C10 | H5 | 55.4° | 60.0° |
| N3 | C9 | C10 | H6 | 66.6° | 59.9° |
| C9 | N3 | C2 | H7 | 30.2° | 150.0° |
| C9 | N3 | C2 | H8 | 150.3° | 29.9° |
| C9 | N3 | C3 | H11 | 116.1° | 150.0° |
| C9 | N3 | C3 | H12 | 2.3° | 30.0° |
| N3 | C2 | C1 | O2 | 54.1° | 90.3° |
| N3 | C2 | C1 | H7 | 120.0° | 120.0° |
| N3 | C2 | C1 | H8 | 119.9° | 119.9° |
| C2 | N3 | C9 | C10 | 8.0° | 0.0° |
| N3 | C2 | H7 | H8 | 120.1° | 120.0° |
| C2 | N3 | C3 | H11 | 52.2° | 30.0° |
| C2 | N3 | C3 | H12 | 170.6° | 150.0° |
| O2 | C1 | C2 | H7 | 65.9° | 149.7° |
| O2 | C1 | C2 | H8 | 174.0° | 29.7° |
| C1 | C2 | H7 | H8 | 120.2° | 120.0° |
| C9 | C10 | S | H5 | 119.0° | 120.0° |
| C9 | C10 | S | H6 | 119.0° | 120.0° |
| C9 | C10 | S | C11 | 75.8° | 180.0° |
| C9 | C10 | H5 | H6 | 122.9° | 119.9° |
| C10 | S | C11 | C12 | 9.0° | 0.0° |
| C10 | S | C11 | C16 | 170.6° | 179.5° |
| S | C10 | H5 | H6 | 122.9° | 120.1° |
| S | C11 | C12 | C16 | 179.6° | 179.5° |
| S | C11 | C12 | C13 | 179.6° | 180.0° |
| S | C11 | C16 | CL | 7.2° | 0.2° |
| S | C11 | C16 | C15 | 177.7° | 180.0° |
| S | C11 | C12 | H4 | 0.4° | 0.2° |
| C11 | S | C10 | H5 | 43.2° | 60.0° |
| C11 | S | C10 | H6 | 165.2° | 60.0° |
| C11 | C12 | C13 | H4 | 180.0° | 179.8° |
| C12 | C11 | C16 | CL | 172.4° | 179.7° |
| C12 | C11 | C16 | C15 | 2.7° | 0.5° |
| C11 | C12 | C13 | C14 | 1.3° | 0.2° |
| C11 | C12 | C13 | H3 | 178.7° | 179.8° |
| C16 | C11 | C12 | C13 | 0.7° | 0.5° |
| C11 | C16 | CL | C15 | 175.2° | 179.9° |
| C11 | C16 | C15 | C14 | 2.5° | 0.1° |
| C11 | C16 | C15 | H1 | 177.5° | 179.7° |
| C16 | C11 | C12 | H4 | 179.3° | 179.7° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C12 | C13 | C14 | H2 | 178.5° | 180.0° |
| CL | C16 | C15 | C14 | 172.6° | 180.0° |
| CL | C16 | C15 | H1 | 7.4° | 0.1° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | H2 | 179.6° | 180.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 179.6° | 180.0° |
| C14 | C13 | C12 | H4 | 178.7° | 180.0° |
| C15 | C14 | C13 | H3 | 178.5° | 179.9° |
| H1 | C15 | C14 | H2 | 0.4° | 0.1° |
| H2 | C14 | C13 | H3 | 1.5° | 0.0° |
| H3 | C13 | C12 | H4 | 1.3° | 0.0° |
| H13 | C8 | C7 | H14 | 0.3° | 0.0° |
| H16 | C5 | N4 | H15 | 0.6° | 0.0° |
