IDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.47Å | |
| O2 | S | doub | 1.42Å | 1.42Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| S | N1 | sing | 1.66Å | 1.63Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | O | doub | 1.21Å | 1.23Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.39Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.48Å | |
| C8 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C16 | C15 | 60.7° | 60.0° |
| C16 | C14 | C15 | 58.7° | 60.0° |
| C16 | C14 | C13 | 117.4° | 117.5° |
| C16 | C14 | H10 | 116.9° | 117.5° |
| C14 | C16 | H22 | 119.9° | 117.5° |
| C14 | C16 | H23 | 119.9° | 117.5° |
| C16 | C15 | C14 | 60.6° | 60.0° |
| C16 | C15 | H11 | 119.9° | 117.5° |
| C16 | C15 | H12 | 119.9° | 117.5° |
| C15 | C16 | H22 | 119.9° | 117.5° |
| C15 | C16 | H23 | 119.9° | 117.5° |
| O2 | S | O1 | 119.7° | 123.1° |
| O2 | S | N1 | 108.7° | 106.4° |
| O2 | S | N | 105.9° | 106.4° |
| O1 | S | N1 | 112.8° | 106.4° |
| O1 | S | N | 111.4° | 106.4° |
| C15 | C14 | C13 | 117.3° | 117.5° |
| C15 | C14 | H10 | 116.9° | 117.5° |
| C14 | C15 | H11 | 119.9° | 117.5° |
| C14 | C15 | H12 | 119.9° | 117.5° |
| C14 | C13 | N2 | 114.7° | 120.0° |
| C14 | C13 | O | 122.3° | 120.0° |
| C13 | C14 | H10 | 116.9° | 115.6° |
| N1 | S | N | 95.5° | 107.2° |
| S | N1 | C2 | 134.4° | 120.0° |
| S | N1 | H3 | 102.9° | 120.0° |
| S | N | C1 | 117.4° | 120.0° |
| S | N | C | 118.8° | 120.0° |
| N2 | C13 | O | 123.0° | 120.0° |
| C13 | N2 | C12 | 127.0° | 120.0° |
| C13 | N2 | H5 | 116.5° | 120.0° |
| N1 | C2 | C7 | 124.0° | 120.0° |
| N1 | C2 | C3 | 115.5° | 120.0° |
| C2 | N1 | H3 | 102.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | C8 | 121.6° | 120.5° |
| C10 | C9 | H6 | 119.2° | 119.8° |
| C9 | C10 | H7 | 120.0° | 119.9° |
| C10 | C11 | C12 | 132.2° | 133.7° |
| C10 | C11 | C17 | 119.3° | 120.0° |
| C11 | C10 | H7 | 120.0° | 120.1° |
| N2 | C12 | C11 | 116.0° | 126.2° |
| N2 | C12 | N3 | 131.2° | 126.1° |
| C12 | N2 | H5 | 116.5° | 120.0° |
| C1 | N | C | 114.4° | 120.0° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| C9 | C8 | C6 | 119.7° | 119.8° |
| C9 | C8 | C18 | 119.0° | 120.4° |
| C8 | C9 | H6 | 119.2° | 119.8° |
| C2 | C7 | C6 | 121.1° | 119.8° |
| C7 | C2 | C3 | 119.3° | 120.0° |
| C2 | C7 | H4 | 119.4° | 120.1° |
| C7 | C6 | C8 | 120.3° | 120.1° |
| C7 | C6 | C5 | 118.4° | 119.8° |
| C6 | C7 | H4 | 119.4° | 120.1° |
| C12 | C11 | C17 | 103.2° | 106.3° |
| C11 | C12 | N3 | 107.3° | 107.7° |
| C11 | C17 | C18 | 120.9° | 119.5° |
| C11 | C17 | N4 | 106.1° | 106.8° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H20 | 120.0° | 119.9° |
| C12 | N3 | N4 | 103.8° | 110.0° |
| C6 | C8 | C18 | 121.1° | 119.8° |
| C8 | C6 | C5 | 121.4° | 120.1° |
| C8 | C18 | C17 | 119.0° | 119.7° |
| C8 | C18 | H21 | 120.5° | 120.2° |
| N3 | N4 | C17 | 111.7° | 109.2° |
| N3 | N4 | H13 | 124.2° | 125.4° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C18 | C17 | N4 | 133.0° | 133.7° |
| C17 | C18 | H21 | 120.5° | 120.2° |
| C17 | N4 | H13 | 124.2° | 125.4° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H20 | 120.0° | 119.9° |
| C5 | C4 | H1 | 119.7° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| H11 | C15 | H12 | 109.5° | 115.6° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.4° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C16 | C15 | H22 | 109.7° | 107.5° |
| C14 | C16 | C15 | H23 | 109.7° | 107.5° |
| C16 | C14 | C15 | C13 | 107.0° | 107.5° |
| C16 | C14 | C15 | H10 | 106.6° | 107.5° |
| C16 | C14 | C13 | H10 | 146.7° | 145.7° |
| C16 | C14 | C13 | N2 | 138.1° | 111.4° |
| C16 | C14 | C13 | O | 43.1° | 68.6° |
| C14 | C16 | C15 | H11 | 109.6° | 107.4° |
| C14 | C16 | C15 | H12 | 109.6° | 107.5° |
| C14 | C16 | H22 | H23 | 144.4° | 145.6° |
| C16 | C15 | H11 | H12 | 144.4° | 145.8° |
| C15 | C16 | H22 | H23 | 144.3° | 145.7° |
| O2 | S | O1 | N1 | 129.8° | 123.0° |
| O2 | S | O1 | N | 124.2° | 122.9° |
| O2 | S | N1 | N | 108.8° | 113.5° |
| O2 | S | N1 | C2 | 147.9° | 52.2° |
| O2 | S | N | C1 | 58.0° | 17.9° |
| O2 | S | N | C | 157.3° | 162.1° |
| O2 | S | N1 | H3 | 89.0° | 127.8° |
| O1 | S | N1 | N | 116.0° | 113.5° |
| O1 | S | N1 | C2 | 12.7° | 174.9° |
| O1 | S | N | C1 | 170.3° | 150.8° |
| O1 | S | N | C | 25.7° | 29.2° |
| O1 | S | N1 | H3 | 135.8° | 5.1° |
| C15 | C14 | C13 | H10 | 146.4° | 145.7° |
| C15 | C14 | C13 | N2 | 154.9° | 180.0° |
| C15 | C14 | C13 | O | 23.8° | 0.1° |
| C14 | C15 | H11 | H12 | 144.4° | 145.6° |
| C14 | C13 | N2 | O | 178.7° | 180.0° |
| C14 | C13 | N2 | C12 | 179.9° | 180.0° |
| C14 | C13 | N2 | H5 | 0.1° | 0.0° |
| C13 | C14 | C15 | H11 | 2.7° | 145.0° |
| C13 | C14 | C15 | H12 | 143.4° | 0.1° |
| C13 | C14 | C16 | H22 | 2.9° | 0.1° |
| C13 | C14 | C16 | H23 | 143.6° | 145.0° |
| S | N1 | C2 | H3 | 123.1° | 180.0° |
| N1 | S | N | C1 | 53.2° | 95.6° |
| N1 | S | N | C | 91.4° | 84.3° |
| S | N1 | C2 | C7 | 25.2° | 133.7° |
| S | N1 | C2 | C3 | 142.6° | 46.0° |
| N | S | N1 | C2 | 103.3° | 61.3° |
| S | N | C1 | C | 146.1° | 180.0° |
| N | S | N1 | H3 | 19.8° | 118.7° |
| S | N | C1 | H14 | 180.0° | 90.0° |
| S | N | C1 | H15 | 60.0° | 150.0° |
| S | N | C1 | H16 | 60.0° | 30.0° |
| S | N | C | H17 | 180.0° | 4.9° |
| S | N | C | H18 | 60.0° | 115.0° |
| S | N | C | H19 | 60.0° | 124.9° |
| C13 | N2 | C12 | H5 | 180.0° | 179.9° |
| C13 | N2 | C12 | C11 | 154.3° | 180.0° |
| C13 | N2 | C12 | N3 | 4.1° | 0.0° |
| N2 | C13 | C14 | H10 | 8.5° | 34.3° |
| O | C13 | N2 | C12 | 1.4° | 0.1° |
| O | C13 | N2 | H5 | 178.7° | 180.0° |
| O | C13 | C14 | H10 | 170.2° | 145.7° |
| N1 | C2 | C7 | C3 | 167.4° | 179.7° |
| N1 | C2 | C7 | C6 | 168.2° | 180.0° |
| N1 | C2 | C3 | C4 | 167.9° | 179.7° |
| N1 | C2 | C7 | H4 | 11.8° | 0.3° |
| N1 | C2 | C3 | H20 | 12.2° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 153.4° | 180.0° |
| C9 | C10 | C11 | C17 | 4.1° | 0.0° |
| C10 | C9 | C8 | C6 | 169.9° | 180.0° |
| C10 | C9 | C8 | C18 | 4.7° | 0.3° |
| C10 | C11 | C12 | N2 | 22.2° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | C17 | 152.8° | 180.0° |
| C10 | C11 | C12 | N3 | 179.1° | 180.0° |
| C10 | C11 | C17 | C18 | 4.7° | 0.2° |
| C10 | C11 | C17 | N4 | 175.0° | 180.0° |
| C11 | C10 | C9 | H6 | 179.4° | 180.0° |
| N2 | C12 | C11 | N3 | 156.9° | 180.0° |
| N2 | C12 | C11 | C17 | 175.0° | 180.0° |
| N2 | C12 | N3 | N4 | 178.3° | 180.0° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H16 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 119.9° |
| C1 | N | C | H17 | 34.3° | 175.1° |
| C1 | N | C | H18 | 85.7° | 64.9° |
| C1 | N | C | H19 | 154.3° | 55.1° |
| C | N | C1 | H14 | 33.9° | 90.0° |
| C | N | C1 | H15 | 153.9° | 30.0° |
| C | N | C1 | H16 | 86.1° | 150.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| C9 | C8 | C6 | C7 | 15.8° | 0.3° |
| C9 | C8 | C6 | C18 | 174.4° | 179.7° |
| C9 | C8 | C6 | C5 | 163.8° | 179.7° |
| C9 | C8 | C18 | C17 | 4.0° | 0.5° |
| C8 | C9 | C10 | H7 | 179.4° | 180.0° |
| C9 | C8 | C18 | H21 | 176.0° | 179.7° |
| C2 | C7 | C6 | H4 | 180.0° | 179.7° |
| C2 | C7 | C6 | C8 | 179.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.6° |
| C7 | C2 | N1 | H3 | 148.3° | 46.2° |
| C7 | C2 | C3 | H20 | 179.4° | 179.7° |
| C6 | C7 | C2 | C3 | 0.8° | 0.3° |
| C7 | C6 | C8 | C5 | 179.6° | 180.0° |
| C7 | C6 | C8 | C18 | 158.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C11 | C12 | N3 | N4 | 26.3° | 0.0° |
| C12 | C11 | C17 | C18 | 161.8° | 179.8° |
| C12 | C11 | C17 | N4 | 17.9° | 0.0° |
| C11 | C12 | N2 | H5 | 25.7° | 0.1° |
| C12 | C11 | C10 | H7 | 26.6° | 0.0° |
| C17 | C11 | C12 | N3 | 28.1° | 0.0° |
| C11 | C17 | C18 | C8 | 0.6° | 0.4° |
| C11 | C17 | N4 | N3 | 2.5° | 0.0° |
| C11 | C17 | C18 | N4 | 179.5° | 179.7° |
| C17 | C11 | C10 | H7 | 175.9° | 180.0° |
| C11 | C17 | N4 | H13 | 177.5° | 180.0° |
| C11 | C17 | C18 | H21 | 179.4° | 179.7° |
| C2 | C3 | C4 | H20 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.4° | 0.6° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C3 | C2 | N1 | H3 | 19.5° | 134.0° |
| C3 | C2 | C7 | H4 | 179.2° | 180.0° |
| C12 | N3 | N4 | C17 | 15.3° | 0.0° |
| N3 | C12 | N2 | H5 | 175.9° | 179.9° |
| C12 | N3 | N4 | H13 | 164.7° | 180.0° |
| C6 | C8 | C18 | C17 | 170.5° | 179.8° |
| C8 | C6 | C5 | C4 | 179.9° | 180.0° |
| C8 | C6 | C5 | H2 | 0.1° | 0.0° |
| C8 | C6 | C7 | H4 | 1.0° | 0.3° |
| C6 | C8 | C9 | H6 | 10.1° | 0.0° |
| C6 | C8 | C18 | H21 | 9.5° | 0.0° |
| C18 | C8 | C6 | C5 | 21.8° | 0.0° |
| C8 | C18 | C17 | H21 | 180.0° | 179.9° |
| C8 | C18 | C17 | N4 | 178.9° | 179.8° |
| C18 | C8 | C9 | H6 | 175.3° | 179.7° |
| N3 | N4 | C17 | C18 | 177.1° | 179.8° |
| N3 | N4 | C17 | H13 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C5 | C6 | C7 | H4 | 178.6° | 179.7° |
| C18 | C17 | N4 | H13 | 2.9° | 0.2° |
| N4 | C17 | C18 | H21 | 1.1° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 179.2° | 179.7° |
| C5 | C4 | C3 | H20 | 178.6° | 179.7° |
| H1 | C4 | C5 | H2 | 0.9° | 0.0° |
| H1 | C4 | C3 | H20 | 1.4° | 0.0° |
| H6 | C9 | C10 | H7 | 0.6° | 0.0° |
| H10 | C14 | C15 | H11 | 143.7° | 0.0° |
| H10 | C14 | C15 | H12 | 3.0° | 145.0° |
| H10 | C14 | C16 | H22 | 143.8° | 145.0° |
| H10 | C14 | C16 | H23 | 3.1° | 0.0° |
| H11 | C15 | C16 | H22 | 0.1° | 145.0° |
| H11 | C15 | C16 | H23 | 140.7° | 0.0° |
| H12 | C15 | C16 | H22 | 140.7° | 0.1° |
| H12 | C15 | C16 | H23 | 0.0° | 145.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.1° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
