ZG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C18 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | S2 | sing | 1.81Å | 1.88Å | |
| O3 | S2 | doub | 1.42Å | 1.46Å | |
| S2 | O4 | doub | 1.42Å | 1.46Å | |
| S2 | N6 | sing | 1.66Å | 1.55Å | |
| S1 | C15 | sing | 1.71Å | 1.74Å | Aromatic |
| S1 | C14 | sing | 1.76Å | 1.73Å | Aromatic |
| N6 | C15 | sing | 1.39Å | 1.34Å | |
| C15 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.39Å | Aromatic |
| N5 | C13 | sing | 1.32Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C13 | C19 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C1 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | N4 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| N4 | C12 | sing | 1.35Å | 1.34Å | |
| N3 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C7 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 59.6° | 60.0° |
| C17 | C18 | C16 | 60.4° | 60.0° |
| C18 | C17 | H173 | 120.1° | 117.5° |
| C18 | C17 | H172 | 120.0° | 117.5° |
| C17 | C18 | H183 | 119.9° | 117.5° |
| C17 | C18 | H182 | 119.9° | 117.5° |
| C17 | C16 | C18 | 59.9° | 60.0° |
| C17 | C16 | S2 | 119.6° | 117.5° |
| C16 | C17 | H173 | 120.1° | 117.5° |
| C16 | C17 | H172 | 120.0° | 117.5° |
| C17 | C16 | H16 | 119.0° | 117.5° |
| C18 | C16 | S2 | 116.5° | 117.5° |
| C18 | C16 | H16 | 119.3° | 117.5° |
| C16 | C18 | H183 | 119.9° | 117.5° |
| C16 | C18 | H182 | 119.9° | 117.5° |
| C16 | S2 | O3 | 104.2° | 110.5° |
| C16 | S2 | O4 | 106.0° | 110.6° |
| C16 | S2 | N6 | 105.3° | 104.5° |
| S2 | C16 | H16 | 112.9° | 115.5° |
| O3 | S2 | O4 | 115.5° | 121.0° |
| O3 | S2 | N6 | 114.0° | 104.3° |
| O4 | S2 | N6 | 110.8° | 104.3° |
| S2 | N6 | C15 | 126.6° | 120.0° |
| S2 | N6 | HN6 | 105.0° | 120.0° |
| C15 | S1 | C14 | 88.5° | 90.4° |
| S1 | C15 | N6 | 125.0° | 125.0° |
| S1 | C15 | N5 | 113.2° | 110.1° |
| S1 | C14 | C13 | 109.6° | 108.1° |
| S1 | C14 | H14 | 125.2° | 126.0° |
| N6 | C15 | N5 | 121.8° | 124.9° |
| C15 | N6 | HN6 | 105.0° | 120.1° |
| C15 | N5 | C13 | 114.3° | 116.8° |
| C14 | C13 | N5 | 114.1° | 114.6° |
| C14 | C13 | C19 | 129.7° | 122.7° |
| C13 | C14 | H14 | 125.2° | 125.9° |
| N5 | C13 | C19 | 116.1° | 122.7° |
| C6 | C5 | O1 | 106.9° | 109.5° |
| C6 | C5 | H52 | 110.1° | 109.5° |
| C6 | C5 | H53 | 110.1° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C13 | C19 | N4 | 118.0° | 115.5° |
| C13 | C19 | C20 | 118.9° | 117.5° |
| C13 | C19 | C21 | 115.3° | 117.5° |
| C5 | O1 | C1 | 118.7° | 117.0° |
| O1 | C5 | H52 | 110.1° | 109.5° |
| O1 | C5 | H53 | 110.1° | 109.5° |
| O1 | C1 | C2 | 118.0° | 120.0° |
| O1 | C1 | N1 | 121.0° | 120.0° |
| C1 | C2 | N2 | 121.7° | 120.1° |
| C2 | C1 | N1 | 121.0° | 120.0° |
| C1 | C2 | H2 | 119.1° | 119.9° |
| C2 | N2 | C3 | 117.3° | 120.2° |
| N2 | C2 | H2 | 119.1° | 120.0° |
| C1 | N1 | C4 | 117.7° | 119.8° |
| N2 | C3 | C4 | 122.0° | 120.0° |
| N2 | C3 | H3 | 119.0° | 120.0° |
| N1 | C4 | C3 | 120.2° | 119.9° |
| N1 | C4 | C7 | 118.1° | 120.0° |
| N4 | C19 | C20 | 114.0° | 117.5° |
| N4 | C19 | C21 | 118.1° | 117.5° |
| C19 | N4 | C12 | 126.7° | 120.0° |
| C19 | N4 | H4 | 116.7° | 120.0° |
| C20 | C19 | C21 | 59.8° | 60.0° |
| C19 | C20 | C21 | 60.2° | 60.0° |
| C19 | C20 | H203 | 120.0° | 117.5° |
| C19 | C20 | H202 | 120.0° | 117.5° |
| C19 | C21 | C20 | 60.0° | 60.0° |
| C19 | C21 | H213 | 120.0° | 117.5° |
| C19 | C21 | H212 | 120.0° | 117.5° |
| N3 | C8 | C7 | 123.9° | 120.7° |
| C8 | N3 | C9 | 118.7° | 121.7° |
| N3 | C8 | H8 | 118.1° | 119.6° |
| C8 | C7 | C4 | 120.4° | 120.4° |
| C8 | C7 | C11 | 117.0° | 119.1° |
| C7 | C8 | H8 | 118.1° | 119.7° |
| C3 | C4 | C7 | 121.7° | 120.1° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C4 | C7 | C11 | 122.6° | 120.5° |
| N4 | C12 | C9 | 115.8° | 120.0° |
| N4 | C12 | O2 | 122.7° | 120.0° |
| C12 | N4 | H4 | 116.6° | 120.0° |
| N3 | C9 | C12 | 118.1° | 119.6° |
| N3 | C9 | C10 | 121.0° | 120.9° |
| C21 | C20 | H203 | 120.0° | 117.5° |
| C21 | C20 | H202 | 120.0° | 117.4° |
| C20 | C21 | H213 | 120.0° | 117.5° |
| C20 | C21 | H212 | 120.0° | 117.5° |
| C7 | C11 | C10 | 120.2° | 118.4° |
| C7 | C11 | H11 | 119.9° | 120.8° |
| C12 | C9 | C10 | 120.6° | 119.5° |
| C9 | C12 | O2 | 121.4° | 120.0° |
| C9 | C10 | C11 | 119.1° | 119.1° |
| C9 | C10 | H10 | 120.4° | 120.5° |
| C11 | C10 | H10 | 120.4° | 120.4° |
| C10 | C11 | H11 | 119.9° | 120.8° |
| H52 | C5 | H53 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H61 | 109.5° | 109.4° |
| H63 | C6 | H61 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 115.6° |
| H203 | C20 | H202 | 109.5° | 115.6° |
| H213 | C21 | H212 | 109.5° | 115.6° |
| H183 | C18 | H182 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H173 | 109.4° | 107.4° |
| C18 | C17 | C16 | H172 | 109.4° | 107.5° |
| C17 | C18 | C16 | H183 | 109.6° | 107.5° |
| C17 | C18 | C16 | H182 | 109.6° | 107.5° |
| C18 | C17 | C16 | S2 | 105.3° | 107.6° |
| C18 | C17 | H173 | H172 | 144.9° | 145.6° |
| C18 | C17 | C16 | H16 | 109.0° | 107.5° |
| C17 | C18 | H183 | H182 | 144.5° | 145.7° |
| C17 | C16 | S2 | H16 | 147.6° | 145.6° |
| C17 | C16 | S2 | O3 | 92.3° | 63.4° |
| C17 | C16 | S2 | O4 | 145.3° | 73.3° |
| C17 | C16 | S2 | N6 | 27.9° | 175.0° |
| C16 | C17 | H173 | H172 | 144.9° | 145.8° |
| C18 | C16 | S2 | H16 | 143.5° | 145.7° |
| C18 | C16 | S2 | O3 | 161.2° | 5.2° |
| C18 | C16 | S2 | O4 | 76.5° | 142.0° |
| C18 | C16 | S2 | N6 | 40.9° | 106.4° |
| C16 | C18 | H183 | H182 | 144.5° | 145.7° |
| C16 | S2 | O3 | O4 | 115.8° | 131.5° |
| C16 | S2 | O3 | N6 | 114.2° | 111.7° |
| C16 | S2 | O4 | N6 | 113.7° | 111.8° |
| C16 | S2 | N6 | C15 | 97.4° | 65.0° |
| S2 | C16 | C17 | H173 | 4.0° | 145.0° |
| S2 | C16 | C17 | H172 | 145.3° | 0.1° |
| S2 | C16 | C18 | H183 | 140.0° | 145.0° |
| S2 | C16 | C18 | H182 | 0.8° | 0.0° |
| C16 | S2 | N6 | HN6 | 140.3° | 115.0° |
| O3 | S2 | O4 | N6 | 131.5° | 116.8° |
| O3 | S2 | N6 | C15 | 16.2° | 51.1° |
| O3 | S2 | C16 | H16 | 55.3° | 151.0° |
| O3 | S2 | N6 | HN6 | 106.1° | 129.0° |
| O4 | S2 | N6 | C15 | 148.5° | 178.9° |
| O4 | S2 | C16 | H16 | 67.0° | 72.3° |
| O4 | S2 | N6 | HN6 | 26.2° | 1.1° |
| S2 | N6 | C15 | S1 | 24.4° | 0.1° |
| S2 | N6 | C15 | HN6 | 122.3° | 180.0° |
| S2 | N6 | C15 | N5 | 157.1° | 180.0° |
| N6 | S2 | C16 | H16 | 175.6° | 39.4° |
| S1 | C15 | N6 | N5 | 178.5° | 179.9° |
| C15 | S1 | C14 | C13 | 0.3° | 0.2° |
| S1 | C15 | N5 | C13 | 4.8° | 0.1° |
| C15 | S1 | C14 | H14 | 179.7° | 179.8° |
| S1 | C15 | N6 | HN6 | 146.7° | 179.9° |
| C14 | S1 | C15 | N6 | 179.0° | 179.8° |
| C14 | S1 | C15 | N5 | 2.5° | 0.1° |
| S1 | C14 | C13 | H14 | 180.0° | 180.0° |
| S1 | C14 | C13 | N5 | 3.0° | 0.2° |
| S1 | C14 | C13 | C19 | 173.6° | 180.0° |
| N6 | C15 | N5 | C13 | 176.6° | 180.0° |
| C15 | N5 | C13 | C14 | 5.1° | 0.2° |
| C15 | N5 | C13 | C19 | 172.0° | 180.0° |
| N5 | C15 | N6 | HN6 | 34.9° | 0.0° |
| C14 | C13 | N5 | C19 | 177.1° | 179.8° |
| C14 | C13 | C19 | N4 | 141.5° | 29.3° |
| C14 | C13 | C19 | C20 | 3.4° | 175.0° |
| C14 | C13 | C19 | C21 | 71.4° | 116.4° |
| N5 | C13 | C19 | N4 | 42.0° | 150.5° |
| N5 | C13 | C19 | C20 | 173.2° | 4.8° |
| N5 | C13 | C19 | C21 | 105.2° | 63.8° |
| N5 | C13 | C14 | H14 | 177.0° | 179.7° |
| C6 | C5 | O1 | H52 | 119.6° | 120.0° |
| C6 | C5 | O1 | H53 | 119.6° | 120.0° |
| C6 | C5 | O1 | C1 | 172.2° | 180.0° |
| C6 | C5 | H52 | H53 | 121.2° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.1° |
| C5 | C6 | H62 | H61 | 120.0° | 120.0° |
| C5 | C6 | H63 | H61 | 120.0° | 120.0° |
| C13 | C19 | N4 | C20 | 146.5° | 145.7° |
| C13 | C19 | N4 | C21 | 146.2° | 145.7° |
| C13 | C19 | C20 | C21 | 104.1° | 107.5° |
| C13 | C19 | N4 | C12 | 87.0° | 65.3° |
| C13 | C19 | C20 | H203 | 146.4° | 0.1° |
| C13 | C19 | C20 | H202 | 5.5° | 145.1° |
| C13 | C19 | C21 | H213 | 0.6° | 145.0° |
| C13 | C19 | C21 | H212 | 140.5° | 0.0° |
| C19 | C13 | C14 | H14 | 6.4° | 0.0° |
| C13 | C19 | N4 | H4 | 93.0° | 114.7° |
| C5 | O1 | C1 | C2 | 178.5° | 180.0° |
| C5 | O1 | C1 | N1 | 1.2° | 0.0° |
| O1 | C5 | H52 | H53 | 121.2° | 120.0° |
| O1 | C5 | C6 | H62 | 180.0° | 180.0° |
| O1 | C5 | C6 | H63 | 60.0° | 60.0° |
| O1 | C5 | C6 | H61 | 60.0° | 60.0° |
| O1 | C1 | C2 | N1 | 179.7° | 180.0° |
| O1 | C1 | C2 | N2 | 179.9° | 179.9° |
| O1 | C1 | N1 | C4 | 178.9° | 180.0° |
| C1 | O1 | C5 | H52 | 52.6° | 60.0° |
| C1 | O1 | C5 | H53 | 68.2° | 60.0° |
| O1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C2 | N2 | H2 | 180.0° | 179.9° |
| C1 | C2 | N2 | C3 | 1.1° | 0.1° |
| C2 | C1 | N1 | C4 | 0.8° | 0.0° |
| N2 | C2 | C1 | N1 | 0.4° | 0.0° |
| C2 | N2 | C3 | C4 | 0.5° | 0.1° |
| C2 | N2 | C3 | H3 | 179.5° | 180.0° |
| C1 | N1 | C4 | C3 | 1.3° | 0.0° |
| C1 | N1 | C4 | C7 | 177.6° | 180.0° |
| N1 | C1 | C2 | H2 | 179.6° | 180.0° |
| N2 | C3 | C4 | N1 | 0.7° | 0.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | C7 | 178.2° | 179.9° |
| C3 | N2 | C2 | H2 | 179.0° | 180.0° |
| N1 | C4 | C7 | C8 | 146.1° | 180.0° |
| N1 | C4 | C3 | C7 | 178.9° | 179.9° |
| N1 | C4 | C7 | C11 | 33.2° | 0.1° |
| N1 | C4 | C3 | H3 | 179.3° | 180.0° |
| N4 | C19 | C20 | C21 | 109.7° | 107.5° |
| C19 | N4 | C12 | H4 | 180.0° | 180.0° |
| C19 | N4 | C12 | C9 | 171.0° | 174.8° |
| C19 | N4 | C12 | O2 | 5.9° | 5.1° |
| N4 | C19 | C20 | H203 | 0.2° | 145.1° |
| N4 | C19 | C20 | H202 | 140.8° | 0.1° |
| N4 | C19 | C21 | H213 | 147.7° | 0.0° |
| N4 | C19 | C21 | H212 | 6.6° | 145.0° |
| C20 | C19 | N4 | C12 | 126.5° | 80.3° |
| C19 | C20 | C21 | H203 | 109.5° | 107.5° |
| C19 | C20 | C21 | H202 | 109.5° | 107.5° |
| C19 | C20 | H203 | H202 | 144.6° | 145.8° |
| C20 | C19 | C21 | H213 | 109.5° | 107.5° |
| C20 | C19 | C21 | H212 | 109.5° | 107.4° |
| C20 | C19 | N4 | H4 | 53.5° | 99.7° |
| C21 | C19 | N4 | C12 | 59.2° | 149.0° |
| C19 | C21 | H213 | H212 | 144.8° | 145.7° |
| C21 | C19 | N4 | H4 | 120.8° | 31.0° |
| N3 | C8 | C7 | H8 | 180.0° | 180.0° |
| N3 | C8 | C7 | C4 | 176.1° | 179.9° |
| N3 | C8 | C7 | C11 | 3.3° | 0.0° |
| C8 | N3 | C9 | C12 | 171.3° | 180.0° |
| C8 | N3 | C9 | C10 | 3.1° | 0.0° |
| C8 | C7 | C4 | C3 | 32.8° | 0.1° |
| C8 | C7 | C4 | C11 | 179.3° | 179.9° |
| C7 | C8 | N3 | C9 | 0.4° | 0.1° |
| C8 | C7 | C11 | C10 | 2.7° | 0.0° |
| C8 | C7 | C11 | H11 | 177.4° | 180.0° |
| C3 | C4 | C7 | C11 | 147.9° | 180.0° |
| C4 | C7 | C11 | C10 | 176.7° | 180.0° |
| C4 | C7 | C8 | H8 | 4.0° | 0.1° |
| C4 | C7 | C11 | H11 | 3.3° | 0.1° |
| C7 | C4 | C3 | H3 | 1.8° | 0.1° |
| N4 | C12 | C9 | N3 | 4.7° | 0.1° |
| N4 | C12 | C9 | O2 | 176.9° | 179.9° |
| N4 | C12 | C9 | C10 | 169.7° | 180.0° |
| N3 | C9 | C12 | C10 | 174.5° | 180.0° |
| N3 | C9 | C12 | O2 | 178.4° | 180.0° |
| N3 | C9 | C10 | C11 | 3.6° | 0.0° |
| C9 | N3 | C8 | H8 | 179.5° | 180.0° |
| N3 | C9 | C10 | H10 | 176.4° | 179.9° |
| C21 | C20 | H203 | H202 | 144.7° | 145.6° |
| C20 | C21 | H213 | H212 | 144.7° | 145.7° |
| C7 | C11 | C10 | C9 | 0.6° | 0.0° |
| C7 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C7 | C8 | H8 | 176.7° | 180.0° |
| C7 | C11 | C10 | H10 | 179.4° | 179.9° |
| C12 | C9 | C10 | C11 | 170.7° | 180.0° |
| C12 | C9 | C10 | H10 | 9.3° | 0.1° |
| C9 | C12 | N4 | H4 | 9.0° | 5.2° |
| C10 | C9 | C12 | O2 | 7.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| O2 | C12 | N4 | H4 | 174.2° | 174.9° |
| H52 | C5 | C6 | H62 | 60.4° | 60.1° |
| H52 | C5 | C6 | H63 | 59.6° | 60.0° |
| H52 | C5 | C6 | H61 | 179.6° | 180.0° |
| H53 | C5 | C6 | H62 | 60.4° | 60.0° |
| H53 | C5 | C6 | H63 | 179.6° | 180.0° |
| H53 | C5 | C6 | H61 | 59.6° | 60.0° |
| H62 | C6 | H63 | H61 | 120.0° | 119.9° |
| H10 | C10 | C11 | H11 | 0.6° | 0.1° |
| H173 | C17 | C16 | H16 | 141.7° | 0.1° |
| H173 | C17 | C18 | H183 | 141.1° | 0.0° |
| H173 | C17 | C18 | H182 | 0.2° | 145.0° |
| H172 | C17 | C16 | H16 | 0.4° | 145.0° |
| H172 | C17 | C18 | H183 | 0.2° | 145.0° |
| H172 | C17 | C18 | H182 | 141.1° | 0.1° |
| H203 | C20 | C21 | H213 | 141.0° | 145.0° |
| H203 | C20 | C21 | H212 | 0.0° | 0.1° |
| H202 | C20 | C21 | H213 | 0.0° | 0.1° |
| H202 | C20 | C21 | H212 | 141.0° | 145.0° |
| H16 | C16 | C18 | H183 | 1.1° | 0.1° |
| H16 | C16 | C18 | H182 | 141.9° | 145.0° |
