XGC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O17 | sing | 1.43Å | 1.42Å | |
| O17 | C14 | sing | 1.36Å | 1.35Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O4A | S4 | doub | 1.42Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S4 | sing | 1.76Å | 1.76Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| S4 | O4B | doub | 1.42Å | 1.43Å | |
| S4 | N1 | sing | 1.66Å | 1.64Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | S3 | sing | 1.81Å | 1.81Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| S3 | H18 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O17 | C14 | 117.4° | 117.0° |
| O17 | C18 | H8 | 109.5° | 109.4° |
| O17 | C18 | H9 | 109.5° | 109.5° |
| O17 | C18 | H10 | 109.5° | 109.5° |
| O17 | C14 | C15 | 116.7° | 119.6° |
| O17 | C14 | N13 | 118.9° | 119.5° |
| C15 | C14 | N13 | 124.3° | 120.9° |
| C14 | C15 | C16 | 117.1° | 119.3° |
| C14 | C15 | H2 | 121.5° | 120.4° |
| C14 | N13 | C12 | 117.0° | 121.7° |
| C15 | C16 | C11 | 120.7° | 118.4° |
| C15 | C16 | H1 | 119.7° | 120.8° |
| C16 | C15 | H2 | 121.5° | 120.4° |
| N13 | C12 | C11 | 124.4° | 120.7° |
| N13 | C12 | H3 | 117.8° | 119.6° |
| C16 | C11 | C12 | 116.5° | 119.0° |
| C16 | C11 | C7 | 121.5° | 120.5° |
| C11 | C16 | H1 | 119.6° | 120.8° |
| C12 | C11 | C7 | 122.0° | 120.5° |
| C11 | C12 | H3 | 117.8° | 119.7° |
| C11 | C7 | C6 | 120.5° | 120.1° |
| C11 | C7 | C8 | 120.8° | 120.1° |
| C6 | C7 | C8 | 118.6° | 119.8° |
| C7 | C6 | C5 | 119.9° | 119.9° |
| C7 | C6 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H4 | 119.6° | 120.1° |
| C6 | C5 | S4 | 119.1° | 120.0° |
| C6 | C5 | C10 | 121.2° | 120.2° |
| C5 | C6 | H13 | 120.0° | 120.1° |
| O4A | S4 | C5 | 108.1° | 106.4° |
| O4A | S4 | O4B | 119.3° | 123.1° |
| O4A | S4 | N1 | 110.9° | 106.4° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C9 | C8 | H4 | 119.6° | 120.0° |
| C8 | C9 | H6 | 119.7° | 119.9° |
| S4 | C5 | C10 | 119.6° | 119.9° |
| C5 | S4 | O4B | 107.7° | 106.4° |
| C5 | S4 | N1 | 105.7° | 107.2° |
| C5 | C10 | C9 | 118.9° | 120.2° |
| C5 | C10 | H5 | 120.5° | 119.9° |
| O4B | S4 | N1 | 104.4° | 106.4° |
| S4 | N1 | C1 | 126.0° | 120.0° |
| S4 | N1 | H14 | 117.0° | 120.0° |
| O1 | C1 | N1 | 124.4° | 120.1° |
| O1 | C1 | C2 | 121.7° | 120.0° |
| C9 | C10 | H5 | 120.6° | 119.8° |
| C10 | C9 | H6 | 119.7° | 119.9° |
| N1 | C1 | C2 | 113.9° | 119.9° |
| C1 | N1 | H14 | 117.0° | 120.0° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | N2 | 110.5° | 109.5° |
| C1 | C2 | H7 | 107.3° | 109.5° |
| C3 | C2 | N2 | 112.0° | 109.4° |
| C2 | C3 | S3 | 113.5° | 109.5° |
| C3 | C2 | H7 | 107.3° | 109.5° |
| C2 | C3 | H11 | 108.5° | 109.5° |
| C2 | C3 | H12 | 108.4° | 109.4° |
| N2 | C2 | H7 | 107.9° | 109.5° |
| C2 | N2 | H15 | 109.5° | 111.0° |
| C2 | N2 | H16 | 109.4° | 111.0° |
| S3 | C3 | H11 | 108.4° | 109.5° |
| S3 | C3 | H12 | 108.4° | 109.5° |
| C3 | S3 | H18 | 102.0° | 103.0° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.4° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O17 | C14 | C15 | 39.7° | 180.0° |
| C18 | O17 | C14 | N13 | 141.6° | 0.0° |
| O17 | C18 | H8 | H9 | 120.0° | 120.0° |
| O17 | C18 | H8 | H10 | 120.0° | 120.0° |
| O17 | C18 | H9 | H10 | 120.0° | 120.0° |
| O17 | C14 | C15 | N13 | 178.7° | 179.9° |
| O17 | C14 | C15 | C16 | 178.0° | 180.0° |
| O17 | C14 | N13 | C12 | 177.9° | 179.7° |
| O17 | C14 | C15 | H2 | 2.0° | 0.0° |
| C14 | O17 | C18 | H8 | 180.0° | 180.0° |
| C14 | O17 | C18 | H9 | 60.0° | 60.0° |
| C14 | O17 | C18 | H10 | 60.0° | 60.1° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 0.7° | 0.2° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C14 | C15 | C16 | H1 | 179.9° | 179.7° |
| N13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | N13 | C12 | C11 | 0.2° | 0.5° |
| N13 | C14 | C15 | H2 | 179.3° | 179.9° |
| C14 | N13 | C12 | H3 | 179.8° | 180.0° |
| C15 | C16 | C11 | H1 | 180.0° | 179.7° |
| C15 | C16 | C11 | C12 | 0.3° | 0.3° |
| C15 | C16 | C11 | C7 | 179.3° | 179.7° |
| N13 | C12 | C11 | C16 | 0.3° | 0.5° |
| N13 | C12 | C11 | H3 | 180.0° | 179.5° |
| N13 | C12 | C11 | C7 | 179.3° | 179.5° |
| C16 | C11 | C12 | C7 | 179.0° | 180.0° |
| C16 | C11 | C7 | C6 | 38.3° | 180.0° |
| C16 | C11 | C7 | C8 | 140.1° | 0.0° |
| C11 | C16 | C15 | H2 | 179.8° | 180.0° |
| C16 | C11 | C12 | H3 | 179.7° | 180.0° |
| C12 | C11 | C7 | C6 | 142.7° | 0.1° |
| C12 | C11 | C7 | C8 | 38.9° | 180.0° |
| C12 | C11 | C16 | H1 | 179.7° | 179.9° |
| C11 | C7 | C6 | C8 | 178.4° | 180.0° |
| C11 | C7 | C6 | C5 | 178.4° | 180.0° |
| C11 | C7 | C8 | C9 | 177.3° | 179.7° |
| C7 | C11 | C16 | H1 | 0.7° | 0.0° |
| C7 | C11 | C12 | H3 | 0.7° | 0.0° |
| C11 | C7 | C8 | H4 | 2.7° | 0.0° |
| C11 | C7 | C6 | H13 | 1.6° | 0.0° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.3° |
| C7 | C6 | C5 | S4 | 175.6° | 180.0° |
| C7 | C6 | C5 | C10 | 1.4° | 0.2° |
| C6 | C7 | C8 | H4 | 178.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.8° | 0.3° |
| C7 | C8 | C9 | H6 | 179.2° | 179.7° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C6 | C5 | S4 | O4A | 11.9° | 23.3° |
| C6 | C5 | S4 | C10 | 177.0° | 179.7° |
| C6 | C5 | S4 | O4B | 118.2° | 156.2° |
| C6 | C5 | S4 | N1 | 130.6° | 90.3° |
| C6 | C5 | C10 | C9 | 1.7° | 0.2° |
| C6 | C5 | C10 | H5 | 178.4° | 179.8° |
| O4A | S4 | C5 | O4B | 130.1° | 132.9° |
| O4A | S4 | C5 | N1 | 118.8° | 113.5° |
| O4A | S4 | C5 | C10 | 171.1° | 156.5° |
| O4A | S4 | O4B | N1 | 124.4° | 122.9° |
| O4A | S4 | N1 | C1 | 50.0° | 48.6° |
| O4A | S4 | N1 | H14 | 130.0° | 131.4° |
| C8 | C9 | C10 | C5 | 0.6° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | H5 | 179.4° | 180.0° |
| C5 | S4 | O4B | N1 | 112.0° | 114.1° |
| S4 | C5 | C10 | C9 | 175.3° | 180.0° |
| C5 | S4 | N1 | C1 | 66.9° | 65.0° |
| S4 | C5 | C10 | H5 | 4.7° | 0.1° |
| S4 | C5 | C6 | H13 | 4.4° | 0.0° |
| C5 | S4 | N1 | H14 | 113.1° | 115.0° |
| C10 | C5 | S4 | O4B | 58.8° | 23.5° |
| C10 | C5 | S4 | N1 | 52.4° | 90.0° |
| C5 | C10 | C9 | H5 | 180.0° | 180.0° |
| C5 | C10 | C9 | H6 | 179.4° | 180.0° |
| C10 | C5 | C6 | H13 | 178.6° | 179.7° |
| O4B | S4 | N1 | C1 | 179.6° | 178.6° |
| O4B | S4 | N1 | H14 | 0.3° | 1.5° |
| S4 | N1 | C1 | O1 | 9.0° | 0.3° |
| S4 | N1 | C1 | H14 | 180.0° | 180.0° |
| S4 | N1 | C1 | C2 | 169.8° | 180.0° |
| O1 | C1 | N1 | C2 | 178.8° | 179.8° |
| O1 | C1 | C2 | C3 | 54.8° | 99.7° |
| O1 | C1 | C2 | N2 | 179.9° | 20.2° |
| O1 | C1 | C2 | H7 | 62.5° | 140.2° |
| O1 | C1 | N1 | H14 | 171.0° | 179.7° |
| C10 | C9 | C8 | H4 | 179.2° | 180.0° |
| N1 | C1 | C2 | C3 | 126.4° | 80.1° |
| N1 | C1 | C2 | N2 | 1.1° | 160.0° |
| N1 | C1 | C2 | H7 | 116.3° | 40.0° |
| C1 | C2 | C3 | N2 | 124.5° | 120.0° |
| C1 | C2 | C3 | H7 | 117.3° | 120.0° |
| C1 | C2 | N2 | H7 | 117.1° | 120.0° |
| C1 | C2 | C3 | S3 | 173.5° | 180.0° |
| C1 | C2 | C3 | H11 | 52.9° | 59.9° |
| C1 | C2 | C3 | H12 | 65.9° | 60.0° |
| C2 | C1 | N1 | H14 | 10.2° | 0.1° |
| C1 | C2 | N2 | H15 | 180.0° | 63.9° |
| C1 | C2 | N2 | H16 | 60.0° | 60.0° |
| C3 | C2 | N2 | H7 | 117.8° | 120.0° |
| C2 | C3 | S3 | H11 | 120.6° | 120.1° |
| C2 | C3 | S3 | H12 | 120.6° | 119.9° |
| C2 | C3 | H11 | H12 | 118.2° | 119.9° |
| C3 | C2 | N2 | H15 | 54.9° | 176.1° |
| C3 | C2 | N2 | H16 | 174.9° | 60.0° |
| C2 | C3 | S3 | H18 | 180.0° | 180.0° |
| N2 | C2 | C3 | S3 | 49.0° | 60.0° |
| N2 | C2 | C3 | H11 | 71.7° | 60.1° |
| N2 | C2 | C3 | H12 | 169.5° | 180.0° |
| C2 | N2 | H15 | H16 | 120.0° | 123.9° |
| S3 | C3 | C2 | H7 | 69.2° | 60.0° |
| S3 | C3 | H11 | H12 | 118.1° | 120.0° |
| H1 | C16 | C15 | H2 | 0.1° | 0.4° |
| H4 | C8 | C9 | H6 | 0.8° | 0.0° |
| H5 | C10 | C9 | H6 | 0.5° | 0.1° |
| H7 | C2 | C3 | H11 | 170.2° | 180.0° |
| H7 | C2 | C3 | H12 | 51.4° | 60.0° |
| H7 | C2 | N2 | H15 | 63.0° | 56.1° |
| H7 | C2 | N2 | H16 | 57.1° | 180.0° |
| H8 | C18 | H9 | H10 | 120.0° | 120.1° |
| H11 | C3 | S3 | H18 | 59.4° | 60.0° |
| H12 | C3 | S3 | H18 | 59.4° | 60.0° |
