CGZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| N2 | C6 | sing | 1.36Å | 1.35Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.28Å | 1.28Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C | O | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.43Å | |
| C3 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| S | C2 | sing | 1.81Å | 1.75Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| O | H20 | sing | 0.97Å | 0.95Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 101.3° | 103.1° |
| C8 | N2 | C6 | 107.8° | 108.3° |
| N2 | C8 | H7 | 111.5° | 110.7° |
| N2 | C8 | H8 | 111.5° | 110.6° |
| C8 | N2 | H12 | 126.1° | 125.9° |
| C8 | C7 | N1 | 105.2° | 103.8° |
| C8 | C7 | H5 | 110.5° | 110.6° |
| C8 | C7 | H6 | 110.5° | 110.7° |
| C7 | C8 | H7 | 111.4° | 110.7° |
| C7 | C8 | H8 | 111.5° | 110.8° |
| N2 | C6 | N1 | 116.3° | 114.6° |
| N2 | C6 | C5 | 121.5° | 122.7° |
| C6 | N2 | H12 | 126.1° | 125.8° |
| C7 | N1 | C6 | 106.7° | 110.2° |
| N1 | C7 | H5 | 110.5° | 110.6° |
| N1 | C7 | H6 | 110.5° | 110.5° |
| C12 | C13 | C | 120.4° | 119.8° |
| C13 | C12 | C4 | 121.2° | 120.7° |
| C12 | C13 | H11 | 119.8° | 120.1° |
| C13 | C12 | H23 | 119.4° | 119.7° |
| C13 | C | O | 120.5° | 120.2° |
| C13 | C | C1 | 118.4° | 119.6° |
| C | C13 | H11 | 119.8° | 120.1° |
| C12 | C4 | C5 | 121.1° | 117.6° |
| C12 | C4 | C3 | 119.6° | 119.8° |
| C4 | C12 | H23 | 119.4° | 119.6° |
| N1 | C6 | C5 | 122.2° | 122.7° |
| C6 | C5 | C4 | 113.5° | 109.3° |
| C6 | C5 | C9 | 114.7° | 109.3° |
| C6 | C5 | H3 | 107.1° | 109.2° |
| O | C | C1 | 117.4° | 120.2° |
| C | O | H20 | 109.5° | 114.0° |
| C | C1 | C3 | 122.0° | 120.4° |
| C | C1 | N | 118.5° | 119.8° |
| C5 | C4 | C3 | 119.1° | 122.5° |
| C4 | C5 | C9 | 107.0° | 110.6° |
| C4 | C5 | H3 | 107.2° | 109.3° |
| C4 | C3 | C1 | 118.3° | 119.7° |
| C4 | C3 | C11 | 121.7° | 122.6° |
| C5 | C9 | C10 | 110.1° | 108.4° |
| C9 | C5 | H3 | 107.0° | 109.2° |
| C5 | C9 | H14 | 109.3° | 109.7° |
| C5 | C9 | H15 | 109.3° | 109.7° |
| C9 | C10 | C11 | 111.5° | 108.4° |
| C9 | C10 | H9 | 109.0° | 109.7° |
| C9 | C10 | H10 | 108.9° | 109.7° |
| C10 | C9 | H14 | 109.3° | 109.7° |
| C10 | C9 | H15 | 109.3° | 109.7° |
| C3 | C1 | N | 119.3° | 119.8° |
| C1 | C3 | C11 | 119.9° | 117.7° |
| C1 | N | S | 122.5° | 120.0° |
| C1 | N | H19 | 106.1° | 120.1° |
| C3 | C11 | C10 | 116.1° | 110.6° |
| C3 | C11 | H21 | 107.8° | 109.3° |
| C3 | C11 | H22 | 107.8° | 109.3° |
| C11 | C10 | H9 | 108.9° | 109.7° |
| C11 | C10 | H10 | 109.0° | 109.7° |
| C10 | C11 | H21 | 107.8° | 109.2° |
| C10 | C11 | H22 | 107.8° | 109.3° |
| N | S | C2 | 106.6° | 104.4° |
| N | S | O2 | 107.2° | 104.3° |
| N | S | O1 | 107.0° | 104.3° |
| S | N | H19 | 106.1° | 119.9° |
| C2 | S | O2 | 108.2° | 110.6° |
| C2 | S | O1 | 108.4° | 110.5° |
| S | C2 | H16 | 109.5° | 109.4° |
| S | C2 | H17 | 109.5° | 109.5° |
| S | C2 | H18 | 109.5° | 109.5° |
| O2 | S | O1 | 118.9° | 121.0° |
| H5 | C7 | H6 | 109.5° | 110.5° |
| H7 | C8 | H8 | 109.5° | 110.7° |
| H9 | C10 | H10 | 109.5° | 109.7° |
| H14 | C9 | H15 | 109.5° | 109.8° |
| H16 | C2 | H17 | 109.5° | 109.4° |
| H16 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.4° | 109.5° |
| H21 | C11 | H22 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H7 | 118.7° | 118.4° |
| N2 | C8 | C7 | H8 | 118.7° | 118.4° |
| C8 | N2 | C6 | H12 | 180.0° | 180.0° |
| N2 | C8 | C7 | N1 | 15.0° | 0.0° |
| C8 | N2 | C6 | N1 | 10.5° | 0.1° |
| C8 | N2 | C6 | C5 | 168.9° | 180.0° |
| N2 | C8 | C7 | H5 | 104.3° | 118.6° |
| N2 | C8 | C7 | H6 | 134.3° | 118.6° |
| N2 | C8 | H7 | H8 | 123.8° | 123.1° |
| C7 | C8 | N2 | C6 | 15.2° | 0.0° |
| C8 | C7 | N1 | H5 | 119.3° | 118.6° |
| C8 | C7 | N1 | H6 | 119.3° | 118.7° |
| C8 | C7 | N1 | C6 | 9.9° | 0.1° |
| C8 | C7 | H5 | H6 | 122.0° | 122.9° |
| C7 | C8 | H7 | H8 | 123.8° | 123.2° |
| C7 | C8 | N2 | H12 | 164.8° | 180.0° |
| N2 | C6 | N1 | C7 | 0.0° | 0.1° |
| N2 | C6 | N1 | C5 | 179.5° | 180.0° |
| N2 | C6 | C5 | C4 | 91.2° | 85.0° |
| N2 | C6 | C5 | C9 | 32.2° | 153.8° |
| N2 | C6 | C5 | H3 | 150.8° | 34.4° |
| C6 | N2 | C8 | H7 | 133.8° | 118.4° |
| C6 | N2 | C8 | H8 | 103.5° | 118.5° |
| C7 | N1 | C6 | C5 | 179.5° | 180.0° |
| N1 | C7 | H5 | H6 | 122.0° | 122.7° |
| N1 | C7 | C8 | H7 | 133.6° | 118.4° |
| N1 | C7 | C8 | H8 | 103.7° | 118.4° |
| C12 | C13 | C | H11 | 180.0° | 179.9° |
| C13 | C12 | C4 | H23 | 180.0° | 180.0° |
| C12 | C13 | C | O | 157.0° | 179.9° |
| C12 | C13 | C | C1 | 0.9° | 0.1° |
| C13 | C12 | C4 | C5 | 173.4° | 179.8° |
| C13 | C12 | C4 | C3 | 1.8° | 0.1° |
| C | C13 | C12 | C4 | 1.0° | 0.1° |
| C13 | C | O | C1 | 158.1° | 179.8° |
| C13 | C | C1 | C3 | 2.1° | 0.2° |
| C13 | C | C1 | N | 172.3° | 179.8° |
| C13 | C | O | H20 | 180.0° | 83.0° |
| C | C13 | C12 | H23 | 178.9° | 179.9° |
| C12 | C4 | C5 | C6 | 13.6° | 42.1° |
| C12 | C4 | C5 | C3 | 175.2° | 179.7° |
| C12 | C4 | C5 | C9 | 141.1° | 162.4° |
| C12 | C4 | C3 | C1 | 4.7° | 0.1° |
| C12 | C4 | C3 | C11 | 170.5° | 179.5° |
| C12 | C4 | C5 | H3 | 104.5° | 77.4° |
| C4 | C12 | C13 | H11 | 179.0° | 180.0° |
| N1 | C6 | C5 | C4 | 89.4° | 95.0° |
| N1 | C6 | C5 | C9 | 147.2° | 26.1° |
| N1 | C6 | C5 | H3 | 28.7° | 145.5° |
| C6 | N1 | C7 | H5 | 109.4° | 118.5° |
| C6 | N1 | C7 | H6 | 129.2° | 118.8° |
| N1 | C6 | N2 | H12 | 169.5° | 180.0° |
| C6 | C5 | C4 | C9 | 127.5° | 120.3° |
| C6 | C5 | C4 | H3 | 118.0° | 119.5° |
| C6 | C5 | C4 | C3 | 171.2° | 138.2° |
| C6 | C5 | C9 | H3 | 118.6° | 119.4° |
| C6 | C5 | C9 | C10 | 167.8° | 171.5° |
| C5 | C6 | N2 | H12 | 11.1° | 0.0° |
| C6 | C5 | C9 | H14 | 47.7° | 68.8° |
| C6 | C5 | C9 | H15 | 72.1° | 51.8° |
| O | C | C1 | C3 | 160.7° | 179.9° |
| O | C | C1 | N | 13.7° | 0.0° |
| O | C | C13 | H11 | 23.0° | 0.0° |
| C | C1 | C3 | C4 | 4.9° | 0.3° |
| C | C1 | C3 | N | 174.4° | 180.0° |
| C | C1 | C3 | C11 | 170.4° | 179.3° |
| C | C1 | N | S | 99.4° | 64.4° |
| C1 | C | C13 | H11 | 179.1° | 179.9° |
| C | C1 | N | H19 | 138.8° | 115.5° |
| C1 | C | O | H20 | 22.0° | 96.9° |
| C4 | C5 | C9 | H3 | 114.6° | 120.3° |
| C4 | C5 | C9 | C10 | 65.4° | 51.2° |
| C5 | C4 | C3 | C1 | 170.6° | 179.6° |
| C5 | C4 | C3 | C11 | 14.2° | 0.9° |
| C4 | C5 | C9 | H14 | 174.5° | 170.9° |
| C4 | C5 | C9 | H15 | 54.6° | 68.5° |
| C5 | C4 | C12 | H23 | 6.6° | 0.2° |
| C3 | C4 | C5 | C9 | 43.8° | 17.9° |
| C4 | C3 | C1 | C11 | 175.3° | 179.6° |
| C4 | C3 | C1 | N | 169.5° | 179.8° |
| C4 | C3 | C11 | C10 | 4.4° | 17.8° |
| C3 | C4 | C5 | H3 | 70.7° | 102.3° |
| C4 | C3 | C11 | H21 | 116.6° | 138.1° |
| C4 | C3 | C11 | H22 | 125.4° | 102.5° |
| C3 | C4 | C12 | H23 | 178.2° | 179.9° |
| C5 | C9 | C10 | H14 | 120.1° | 119.7° |
| C5 | C9 | C10 | H15 | 120.1° | 119.7° |
| C5 | C9 | C10 | C11 | 57.7° | 69.8° |
| C5 | C9 | C10 | H9 | 62.6° | 49.9° |
| C5 | C9 | C10 | H10 | 178.0° | 170.4° |
| C5 | C9 | H14 | H15 | 119.7° | 120.5° |
| C9 | C10 | C11 | C3 | 25.9° | 51.1° |
| C9 | C10 | C11 | H9 | 120.3° | 119.7° |
| C9 | C10 | C11 | H10 | 120.3° | 119.7° |
| C10 | C9 | C5 | H3 | 49.1° | 69.1° |
| C9 | C10 | H9 | H10 | 119.1° | 120.5° |
| C10 | C9 | H14 | H15 | 119.7° | 120.5° |
| C9 | C10 | C11 | H21 | 95.1° | 171.4° |
| C9 | C10 | C11 | H22 | 146.9° | 69.3° |
| C1 | C3 | C11 | C10 | 179.5° | 162.6° |
| C3 | C1 | N | S | 75.1° | 115.7° |
| C3 | C1 | N | H19 | 46.7° | 64.5° |
| C1 | C3 | C11 | H21 | 58.5° | 42.3° |
| C1 | C3 | C11 | H22 | 59.5° | 77.1° |
| N | C1 | C3 | C11 | 15.2° | 0.6° |
| C1 | N | S | H19 | 121.8° | 179.9° |
| C1 | N | S | C2 | 9.8° | 61.5° |
| C1 | N | S | O2 | 125.5° | 177.6° |
| C1 | N | S | O1 | 105.9° | 54.5° |
| C3 | C11 | C10 | H21 | 121.0° | 120.3° |
| C3 | C11 | C10 | H22 | 121.0° | 120.3° |
| C3 | C11 | C10 | H9 | 94.4° | 68.6° |
| C3 | C11 | C10 | H10 | 146.2° | 170.8° |
| C3 | C11 | H21 | H22 | 117.0° | 119.5° |
| C11 | C10 | H9 | H10 | 119.1° | 120.5° |
| C11 | C10 | C9 | H14 | 177.8° | 170.4° |
| C11 | C10 | C9 | H15 | 62.4° | 49.8° |
| C10 | C11 | H21 | H22 | 117.0° | 119.4° |
| N | S | C2 | O2 | 115.0° | 111.7° |
| N | S | C2 | O1 | 114.8° | 111.6° |
| N | S | O2 | O1 | 121.4° | 116.8° |
| N | S | C2 | H16 | 180.0° | 65.0° |
| N | S | C2 | H17 | 60.0° | 175.1° |
| N | S | C2 | H18 | 60.0° | 55.1° |
| C2 | S | O2 | O1 | 124.1° | 131.5° |
| S | C2 | H16 | H17 | 120.0° | 120.0° |
| S | C2 | H16 | H18 | 120.0° | 120.0° |
| S | C2 | H17 | H18 | 120.0° | 120.0° |
| C2 | S | N | H19 | 131.6° | 118.7° |
| O2 | S | C2 | H16 | 65.0° | 46.7° |
| O2 | S | C2 | H17 | 55.0° | 73.2° |
| O2 | S | C2 | H18 | 175.0° | 166.7° |
| O2 | S | N | H19 | 112.7° | 2.5° |
| O1 | S | C2 | H16 | 65.2° | 176.6° |
| O1 | S | C2 | H17 | 174.8° | 63.5° |
| O1 | S | C2 | H18 | 54.9° | 56.6° |
| O1 | S | N | H19 | 15.8° | 125.3° |
| H3 | C5 | C9 | H14 | 70.9° | 50.6° |
| H3 | C5 | C9 | H15 | 169.2° | 171.2° |
| H5 | C7 | C8 | H7 | 14.3° | 0.2° |
| H5 | C7 | C8 | H8 | 137.0° | 123.0° |
| H6 | C7 | C8 | H7 | 107.1° | 123.0° |
| H6 | C7 | C8 | H8 | 15.6° | 0.2° |
| H7 | C8 | N2 | H12 | 46.2° | 61.5° |
| H8 | C8 | N2 | H12 | 76.5° | 61.6° |
| H9 | C10 | C9 | H14 | 57.5° | 69.8° |
| H9 | C10 | C9 | H15 | 177.3° | 169.6° |
| H9 | C10 | C11 | H21 | 144.6° | 51.7° |
| H9 | C10 | C11 | H22 | 26.5° | 171.0° |
| H10 | C10 | C9 | H14 | 61.9° | 50.7° |
| H10 | C10 | C9 | H15 | 57.9° | 69.9° |
| H10 | C10 | C11 | H21 | 25.2° | 68.9° |
| H10 | C10 | C11 | H22 | 92.9° | 50.5° |
| H11 | C13 | C12 | H23 | 1.1° | 0.1° |
| H16 | C2 | H17 | H18 | 120.0° | 120.0° |
