VKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C7 | N5 | sing | 1.47Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| N4 | C3 | sing | 1.39Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.39Å | |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C11 | S1 | sing | 1.76Å | 1.77Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL2 | sing | 1.74Å | 1.72Å | |
| C16 | CL1 | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N5 | H18 | sing | 1.01Å | 1.00Å | |
| N5 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C7 | C8 | 108.9° | 109.6° |
| C10 | C7 | N5 | 103.8° | 109.5° |
| C10 | C7 | C6 | 111.4° | 109.6° |
| C7 | C10 | H15 | 109.5° | 109.5° |
| C7 | C10 | H16 | 109.4° | 109.5° |
| C7 | C10 | H17 | 109.5° | 109.5° |
| C8 | C9 | N4 | 111.5° | 109.6° |
| C9 | C8 | C7 | 112.9° | 109.3° |
| C9 | C8 | H11 | 108.6° | 109.5° |
| C9 | C8 | H12 | 108.6° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C8 | C9 | H14 | 109.0° | 109.5° |
| C9 | N4 | C5 | 117.7° | 111.2° |
| C9 | N4 | C3 | 119.3° | 111.0° |
| N4 | C9 | H13 | 109.0° | 109.5° |
| N4 | C9 | H14 | 109.0° | 109.4° |
| C8 | C7 | N5 | 111.7° | 109.5° |
| C8 | C7 | C6 | 112.6° | 109.2° |
| C7 | C8 | H11 | 108.6° | 109.6° |
| C7 | C8 | H12 | 108.6° | 109.5° |
| N5 | C7 | C6 | 108.2° | 109.5° |
| C7 | N5 | H18 | 109.5° | 111.0° |
| C7 | N5 | H19 | 109.5° | 111.0° |
| C7 | C6 | C5 | 111.2° | 109.3° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| N4 | C5 | C6 | 110.9° | 109.5° |
| C5 | N4 | C3 | 119.1° | 111.0° |
| N4 | C5 | H7 | 109.1° | 109.4° |
| N4 | C5 | H8 | 109.1° | 109.5° |
| C6 | C5 | H7 | 109.1° | 109.4° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.1° | 109.5° |
| N4 | C3 | C2 | 122.3° | 120.0° |
| N4 | C3 | N2 | 118.4° | 119.9° |
| C2 | C3 | N2 | 119.3° | 120.1° |
| C3 | C2 | N1 | 123.5° | 120.2° |
| C3 | C2 | H1 | 118.2° | 119.8° |
| C3 | N2 | C4 | 117.7° | 119.9° |
| C2 | N1 | C1 | 115.4° | 120.1° |
| N1 | C2 | H1 | 118.3° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H2 | 119.9° | 120.0° |
| C12 | C13 | H3 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.0° | 120.2° |
| C14 | C13 | H3 | 120.1° | 120.0° |
| C13 | C14 | H4 | 120.5° | 119.9° |
| N2 | C4 | C1 | 121.7° | 119.8° |
| N2 | C4 | N3 | 115.9° | 120.1° |
| C12 | C11 | S1 | 121.8° | 120.1° |
| C12 | C11 | C16 | 119.8° | 119.9° |
| C11 | C12 | H2 | 119.9° | 120.0° |
| N1 | C1 | C4 | 122.2° | 119.9° |
| N1 | C1 | S1 | 115.7° | 120.1° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C14 | C15 | CL2 | 120.4° | 120.0° |
| C15 | C14 | H4 | 120.5° | 119.9° |
| C1 | C4 | N3 | 122.3° | 120.1° |
| C4 | C1 | S1 | 121.2° | 120.0° |
| C4 | N3 | H5 | 109.5° | 120.1° |
| C4 | N3 | H6 | 109.5° | 120.0° |
| C1 | S1 | C11 | 104.9° | 103.0° |
| S1 | C11 | C16 | 118.3° | 120.1° |
| C11 | C16 | C15 | 119.6° | 119.9° |
| C11 | C16 | CL1 | 121.6° | 120.1° |
| C16 | C15 | CL2 | 118.2° | 120.0° |
| C15 | C16 | CL1 | 118.8° | 120.0° |
| H5 | N3 | H6 | 109.5° | 119.9° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | N5 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C7 | C8 | C9 | 76.0° | 177.6° |
| C10 | C7 | C8 | N5 | 114.1° | 120.1° |
| C10 | C7 | C8 | C6 | 124.0° | 120.0° |
| C10 | C7 | N5 | C6 | 118.4° | 120.2° |
| C10 | C7 | C6 | C5 | 71.4° | 177.6° |
| C10 | C7 | C6 | H9 | 48.8° | 62.4° |
| C10 | C7 | C6 | H10 | 168.3° | 57.7° |
| C10 | C7 | C8 | H11 | 44.6° | 62.4° |
| C10 | C7 | C8 | H12 | 163.5° | 57.7° |
| C7 | C10 | H15 | H16 | 120.0° | 120.0° |
| C7 | C10 | H15 | H17 | 120.0° | 120.0° |
| C7 | C10 | H16 | H17 | 120.0° | 120.0° |
| C10 | C7 | N5 | H18 | 180.0° | 59.9° |
| C10 | C7 | N5 | H19 | 60.0° | 176.2° |
| C8 | C9 | N4 | H13 | 120.3° | 120.1° |
| C8 | C9 | N4 | H14 | 120.3° | 120.0° |
| C9 | C8 | C7 | H11 | 120.5° | 120.0° |
| C9 | C8 | C7 | H12 | 120.5° | 119.9° |
| C9 | C8 | C7 | N5 | 170.0° | 62.3° |
| C9 | C8 | C7 | C6 | 48.0° | 57.6° |
| C8 | C9 | N4 | C5 | 51.1° | 61.7° |
| C8 | C9 | N4 | C3 | 106.6° | 174.2° |
| C9 | C8 | H11 | H12 | 118.4° | 120.1° |
| C8 | C9 | H13 | H14 | 119.1° | 120.0° |
| N4 | C9 | C8 | C7 | 45.9° | 59.1° |
| C9 | N4 | C5 | C3 | 157.7° | 124.1° |
| C9 | N4 | C5 | C6 | 54.9° | 61.7° |
| C9 | N4 | C3 | C2 | 12.6° | 55.8° |
| C9 | N4 | C3 | N2 | 167.7° | 124.0° |
| C9 | N4 | C5 | H7 | 175.1° | 58.3° |
| C9 | N4 | C5 | H8 | 65.3° | 178.2° |
| N4 | C9 | C8 | H11 | 166.4° | 179.1° |
| N4 | C9 | C8 | H12 | 74.6° | 60.8° |
| N4 | C9 | H13 | H14 | 119.1° | 119.9° |
| C8 | C7 | N5 | C6 | 124.4° | 119.7° |
| C8 | C7 | C6 | C5 | 51.2° | 57.6° |
| C8 | C7 | C6 | H9 | 171.5° | 177.6° |
| C8 | C7 | C6 | H10 | 69.1° | 62.3° |
| C7 | C8 | H11 | H12 | 118.4° | 120.1° |
| C7 | C8 | C9 | H13 | 166.2° | 179.2° |
| C7 | C8 | C9 | H14 | 74.4° | 60.9° |
| C8 | C7 | C10 | H15 | 180.0° | 179.9° |
| C8 | C7 | C10 | H16 | 60.0° | 59.9° |
| C8 | C7 | C10 | H17 | 60.0° | 60.1° |
| C8 | C7 | N5 | H18 | 62.8° | 60.3° |
| C8 | C7 | N5 | H19 | 177.2° | 63.7° |
| N5 | C7 | C6 | C5 | 175.1° | 62.3° |
| N5 | C7 | C6 | H9 | 64.6° | 57.8° |
| N5 | C7 | C6 | H10 | 54.8° | 177.8° |
| N5 | C7 | C8 | H11 | 69.5° | 57.7° |
| N5 | C7 | C8 | H12 | 49.4° | 177.8° |
| N5 | C7 | C10 | H15 | 60.9° | 60.0° |
| N5 | C7 | C10 | H16 | 179.1° | 180.0° |
| N5 | C7 | C10 | H17 | 59.1° | 60.0° |
| C7 | N5 | H18 | H19 | 120.0° | 124.0° |
| C7 | C6 | C5 | N4 | 52.9° | 59.1° |
| C7 | C6 | C5 | H9 | 120.3° | 120.0° |
| C7 | C6 | C5 | H10 | 120.2° | 119.9° |
| C7 | C6 | C5 | H7 | 173.1° | 60.9° |
| C7 | C6 | C5 | H8 | 67.3° | 179.2° |
| C7 | C6 | H9 | H10 | 119.2° | 120.1° |
| C6 | C7 | C8 | H11 | 168.6° | 177.6° |
| C6 | C7 | C8 | H12 | 72.5° | 62.3° |
| C6 | C7 | C10 | H15 | 55.3° | 60.1° |
| C6 | C7 | C10 | H16 | 64.7° | 59.9° |
| C6 | C7 | C10 | H17 | 175.3° | 179.9° |
| C6 | C7 | N5 | H18 | 61.6° | 180.0° |
| C6 | C7 | N5 | H19 | 58.4° | 56.0° |
| N4 | C5 | C6 | H7 | 120.2° | 120.0° |
| N4 | C5 | C6 | H8 | 120.2° | 120.1° |
| C5 | N4 | C3 | C2 | 170.0° | 180.0° |
| C5 | N4 | C3 | N2 | 10.4° | 0.3° |
| N4 | C5 | H7 | H8 | 119.3° | 120.0° |
| N4 | C5 | C6 | H9 | 173.2° | 179.1° |
| N4 | C5 | C6 | H10 | 67.3° | 60.8° |
| C5 | N4 | C9 | H13 | 171.4° | 178.2° |
| C5 | N4 | C9 | H14 | 69.2° | 58.3° |
| C6 | C5 | N4 | C3 | 102.8° | 174.2° |
| C6 | C5 | H7 | H8 | 119.3° | 120.0° |
| C5 | C6 | H9 | H10 | 119.2° | 120.0° |
| N4 | C3 | C2 | N2 | 179.6° | 179.8° |
| N4 | C3 | C2 | N1 | 177.8° | 180.0° |
| N4 | C3 | N2 | C4 | 180.0° | 180.0° |
| N4 | C3 | C2 | H1 | 2.2° | 0.0° |
| C3 | N4 | C5 | H7 | 17.4° | 65.9° |
| C3 | N4 | C5 | H8 | 137.0° | 54.1° |
| C3 | N4 | C9 | H13 | 13.7° | 54.1° |
| C3 | N4 | C9 | H14 | 133.1° | 65.8° |
| C3 | C2 | N1 | H1 | 180.0° | 180.0° |
| C2 | C3 | N2 | C4 | 0.3° | 0.2° |
| C3 | C2 | N1 | C1 | 0.4° | 0.0° |
| N2 | C3 | C2 | N1 | 1.9° | 0.2° |
| C3 | N2 | C4 | C1 | 3.7° | 0.0° |
| C3 | N2 | C4 | N3 | 179.1° | 180.0° |
| N2 | C3 | C2 | H1 | 178.1° | 179.8° |
| C2 | N1 | C1 | C4 | 3.1° | 0.2° |
| C2 | N1 | C1 | S1 | 172.2° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 5.0° | 0.0° |
| C13 | C12 | C11 | S1 | 179.7° | 180.0° |
| C13 | C12 | C11 | C16 | 2.2° | 0.2° |
| C12 | C13 | C14 | H4 | 175.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.2° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 5.7° | 0.3° |
| C13 | C14 | C15 | CL2 | 179.7° | 180.0° |
| C14 | C13 | C12 | H2 | 178.8° | 179.9° |
| N2 | C4 | C1 | N1 | 5.4° | 0.2° |
| N2 | C4 | C1 | N3 | 177.0° | 179.9° |
| N2 | C4 | C1 | S1 | 173.9° | 180.0° |
| N2 | C4 | N3 | H5 | 0.0° | 0.0° |
| N2 | C4 | N3 | H6 | 120.0° | 180.0° |
| C12 | C11 | S1 | C1 | 18.4° | 104.0° |
| C12 | C11 | S1 | C16 | 178.2° | 179.7° |
| C12 | C11 | C16 | C15 | 1.5° | 0.5° |
| C12 | C11 | C16 | CL1 | 177.1° | 179.7° |
| C11 | C12 | C13 | H3 | 178.9° | 180.0° |
| N1 | C1 | C4 | S1 | 168.5° | 179.8° |
| N1 | C1 | C4 | N3 | 177.6° | 179.7° |
| N1 | C1 | S1 | C11 | 69.3° | 4.9° |
| C1 | N1 | C2 | H1 | 179.6° | 180.0° |
| C14 | C15 | C16 | C11 | 2.4° | 0.5° |
| C14 | C15 | C16 | CL2 | 174.7° | 179.7° |
| C14 | C15 | C16 | CL1 | 178.9° | 179.7° |
| C15 | C14 | C13 | H3 | 175.0° | 180.0° |
| C4 | C1 | S1 | C11 | 121.4° | 174.9° |
| C1 | C4 | N3 | H5 | 177.1° | 180.0° |
| C1 | C4 | N3 | H6 | 62.9° | 0.1° |
| N3 | C4 | C1 | S1 | 9.1° | 0.0° |
| C4 | N3 | H5 | H6 | 120.0° | 179.9° |
| C1 | S1 | C11 | C16 | 163.4° | 76.3° |
| S1 | C11 | C16 | C15 | 179.8° | 179.8° |
| S1 | C11 | C16 | CL1 | 1.1° | 0.0° |
| S1 | C11 | C12 | H2 | 0.3° | 0.1° |
| C11 | C16 | C15 | CL1 | 178.7° | 179.8° |
| C11 | C16 | C15 | CL2 | 177.2° | 179.7° |
| C16 | C11 | C12 | H2 | 177.8° | 179.8° |
| C16 | C15 | C14 | H4 | 174.3° | 179.8° |
| CL2 | C15 | C16 | CL1 | 4.2° | 0.0° |
| CL2 | C15 | C14 | H4 | 0.3° | 0.1° |
| H2 | C12 | C13 | H3 | 1.1° | 0.0° |
| H3 | C13 | C14 | H4 | 5.0° | 0.0° |
| H7 | C5 | C6 | H9 | 66.6° | 59.2° |
| H7 | C5 | C6 | H10 | 52.9° | 179.2° |
| H8 | C5 | C6 | H9 | 52.9° | 60.8° |
| H8 | C5 | C6 | H10 | 172.4° | 59.2° |
| H11 | C8 | C9 | H13 | 73.2° | 60.8° |
| H11 | C8 | C9 | H14 | 46.1° | 59.1° |
| H12 | C8 | C9 | H13 | 45.7° | 59.3° |
| H12 | C8 | C9 | H14 | 165.1° | 179.2° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
