ZXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| O18 | C11 | doub | 1.21Å | 1.24Å | |
| C13 | S24 | sing | 1.76Å | 1.75Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C7 | sing | 1.47Å | 1.45Å | |
| C16 | S24 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | B1 | sing | 1.57Å | 1.62Å | |
| C8 | N4 | sing | 1.46Å | 1.42Å | |
| B1 | O2 | sing | 1.42Å | 1.51Å | |
| B1 | O1 | sing | 1.42Å | 1.58Å | |
| C20 | N4 | sing | 1.35Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.27Å | |
| C19 | C21 | sing | 1.47Å | 1.49Å | |
| C19 | N6 | sing | 1.34Å | 1.37Å | Aromatic |
| N5 | N6 | doub | 1.29Å | 1.41Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.26Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| O23 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 111.4° | 114.8° |
| C14 | C13 | C12 | 129.8° | 125.2° |
| C14 | C13 | S24 | 111.7° | 109.6° |
| C13 | C14 | H9 | 124.3° | 122.6° |
| C14 | C15 | C16 | 115.0° | 115.0° |
| C15 | C14 | H9 | 124.3° | 122.6° |
| C14 | C15 | H10 | 122.5° | 122.5° |
| C13 | C12 | C11 | 107.5° | 109.5° |
| C12 | C13 | S24 | 118.4° | 125.2° |
| C13 | C12 | H7 | 109.9° | 109.5° |
| C13 | C12 | H8 | 109.9° | 109.4° |
| C12 | C11 | O18 | 116.5° | 120.0° |
| C12 | C11 | N10 | 116.1° | 120.0° |
| C11 | C12 | H7 | 109.9° | 109.5° |
| C11 | C12 | H8 | 109.9° | 109.5° |
| O18 | C11 | N10 | 127.4° | 120.0° |
| C13 | S24 | C16 | 91.4° | 90.9° |
| C15 | C16 | S24 | 110.4° | 109.6° |
| C16 | C15 | H10 | 122.5° | 122.5° |
| C15 | C16 | H11 | 124.8° | 125.3° |
| C11 | N10 | C7 | 122.0° | 120.0° |
| C11 | N10 | H6 | 119.0° | 120.0° |
| N10 | C7 | C8 | 111.8° | 109.5° |
| N10 | C7 | B1 | 114.2° | 109.5° |
| N10 | C7 | H3 | 107.1° | 109.4° |
| C7 | N10 | H6 | 119.0° | 120.0° |
| S24 | C16 | H11 | 124.8° | 125.1° |
| C8 | C7 | B1 | 111.3° | 109.5° |
| C7 | C8 | N4 | 113.7° | 109.5° |
| C8 | C7 | H3 | 106.5° | 109.4° |
| C7 | C8 | H4 | 108.4° | 109.4° |
| C7 | C8 | H5 | 108.4° | 109.5° |
| C7 | B1 | O2 | 104.2° | 120.0° |
| C7 | B1 | O1 | 118.8° | 119.9° |
| B1 | C7 | H3 | 105.3° | 109.5° |
| C8 | N4 | C20 | 130.4° | 126.5° |
| C8 | N4 | N5 | 116.0° | 126.6° |
| N4 | C8 | H4 | 108.4° | 109.5° |
| N4 | C8 | H5 | 108.4° | 109.5° |
| O2 | B1 | O1 | 111.0° | 120.1° |
| B1 | O2 | H2 | 109.5° | 114.0° |
| B1 | O1 | H1 | 109.5° | 114.0° |
| N4 | C20 | C19 | 105.2° | 106.8° |
| C20 | N4 | N5 | 113.7° | 106.9° |
| N4 | C20 | H12 | 127.4° | 126.6° |
| C20 | C19 | C21 | 122.9° | 125.8° |
| C20 | C19 | N6 | 110.0° | 108.4° |
| C19 | C20 | H12 | 127.4° | 126.6° |
| N4 | N5 | N6 | 103.4° | 108.4° |
| O22 | C21 | C19 | 118.3° | 120.0° |
| O22 | C21 | O23 | 125.8° | 120.0° |
| C21 | C19 | N6 | 127.1° | 125.8° |
| C19 | C21 | O23 | 115.9° | 120.0° |
| C19 | N6 | N5 | 107.7° | 109.6° |
| C21 | O23 | H13 | 109.5° | 117.0° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | S24 | 178.5° | 179.8° |
| C14 | C13 | C12 | C11 | 94.0° | 90.2° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | S24 | C16 | 2.0° | 0.3° |
| C14 | C13 | C12 | H7 | 146.3° | 29.8° |
| C14 | C13 | C12 | H8 | 25.7° | 149.7° |
| C13 | C14 | C15 | H10 | 179.2° | 179.9° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C15 | C14 | C13 | S24 | 2.0° | 0.2° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | S24 | 0.7° | 0.3° |
| C14 | C15 | C16 | H11 | 179.3° | 180.0° |
| C13 | C12 | C11 | H7 | 119.7° | 120.0° |
| C13 | C12 | C11 | H8 | 119.7° | 120.0° |
| C13 | C12 | C11 | O18 | 75.8° | 0.0° |
| C13 | C12 | C11 | N10 | 104.7° | 180.0° |
| C12 | C13 | S24 | C16 | 179.2° | 179.9° |
| C13 | C12 | H7 | H8 | 120.9° | 119.9° |
| C12 | C13 | C14 | H9 | 0.6° | 0.0° |
| C12 | C11 | O18 | N10 | 179.4° | 180.0° |
| C11 | C12 | C13 | S24 | 84.5° | 90.0° |
| C12 | C11 | N10 | C7 | 171.1° | 180.0° |
| C12 | C11 | N10 | H6 | 8.9° | 0.0° |
| C11 | C12 | H7 | H8 | 120.9° | 120.0° |
| O18 | C11 | N10 | C7 | 8.3° | 0.0° |
| O18 | C11 | N10 | H6 | 171.7° | 180.0° |
| O18 | C11 | C12 | H7 | 164.5° | 120.0° |
| O18 | C11 | C12 | H8 | 43.9° | 120.0° |
| C13 | S24 | C16 | C15 | 1.5° | 0.3° |
| S24 | C13 | C12 | H7 | 35.1° | 150.0° |
| S24 | C13 | C12 | H8 | 155.8° | 30.1° |
| S24 | C13 | C14 | H9 | 178.0° | 179.8° |
| C13 | S24 | C16 | H11 | 178.5° | 179.9° |
| C15 | C16 | S24 | H11 | 180.0° | 179.7° |
| C16 | C15 | C14 | H9 | 179.2° | 179.9° |
| C11 | N10 | C7 | H6 | 180.0° | 179.9° |
| C11 | N10 | C7 | C8 | 75.6° | 134.9° |
| C11 | N10 | C7 | B1 | 156.9° | 105.0° |
| C11 | N10 | C7 | H3 | 40.7° | 15.0° |
| N10 | C11 | C12 | H7 | 15.0° | 60.0° |
| N10 | C11 | C12 | H8 | 135.6° | 60.0° |
| N10 | C7 | C8 | B1 | 129.0° | 120.0° |
| N10 | C7 | C8 | H3 | 116.7° | 119.9° |
| N10 | C7 | B1 | H3 | 117.2° | 120.0° |
| N10 | C7 | C8 | N4 | 30.5° | 180.0° |
| N10 | C7 | B1 | O2 | 21.8° | 60.0° |
| N10 | C7 | B1 | O1 | 146.0° | 120.2° |
| N10 | C7 | C8 | H4 | 151.2° | 60.0° |
| N10 | C7 | C8 | H5 | 90.1° | 59.9° |
| S24 | C16 | C15 | H10 | 179.3° | 179.8° |
| C8 | C7 | B1 | H3 | 115.0° | 120.0° |
| C7 | C8 | N4 | H4 | 120.6° | 120.0° |
| C7 | C8 | N4 | H5 | 120.6° | 120.1° |
| C8 | C7 | B1 | O2 | 106.0° | 60.0° |
| C8 | C7 | B1 | O1 | 18.2° | 119.7° |
| C7 | C8 | N4 | C20 | 126.7° | 125.3° |
| C7 | C8 | N4 | N5 | 53.1° | 55.0° |
| C7 | C8 | H4 | H5 | 118.1° | 120.0° |
| C8 | C7 | N10 | H6 | 104.4° | 45.0° |
| B1 | C7 | C8 | N4 | 98.5° | 60.0° |
| C7 | B1 | O2 | O1 | 129.0° | 179.8° |
| C7 | B1 | O1 | H1 | 180.0° | 0.3° |
| C7 | B1 | O2 | H2 | 180.0° | 179.7° |
| B1 | C7 | C8 | H4 | 22.1° | 60.0° |
| B1 | C7 | C8 | H5 | 140.9° | 179.9° |
| B1 | C7 | N10 | H6 | 23.1° | 75.0° |
| C8 | N4 | C20 | N5 | 179.8° | 179.7° |
| C8 | N4 | C20 | C19 | 179.4° | 179.9° |
| C8 | N4 | N5 | N6 | 179.3° | 180.0° |
| N4 | C8 | C7 | H3 | 147.2° | 60.1° |
| N4 | C8 | H4 | H5 | 118.0° | 120.0° |
| C8 | N4 | C20 | H12 | 0.6° | 0.2° |
| O2 | B1 | O1 | H1 | 59.3° | 180.0° |
| O2 | B1 | C7 | H3 | 139.1° | 180.0° |
| O1 | B1 | O2 | H2 | 51.0° | 0.0° |
| O1 | B1 | C7 | H3 | 96.8° | 0.3° |
| N4 | C20 | C19 | H12 | 180.0° | 179.6° |
| N4 | C20 | C19 | C21 | 179.4° | 179.9° |
| N4 | C20 | C19 | N6 | 0.4° | 0.4° |
| C20 | N4 | N5 | N6 | 0.9° | 0.2° |
| C20 | N4 | C8 | H4 | 112.6° | 114.7° |
| C20 | N4 | C8 | H5 | 6.1° | 5.3° |
| C19 | C20 | N4 | N5 | 0.8° | 0.4° |
| C20 | C19 | C21 | O22 | 21.9° | 0.4° |
| C20 | C19 | C21 | N6 | 179.8° | 179.7° |
| C20 | C19 | N6 | N5 | 0.1° | 0.3° |
| C20 | C19 | C21 | O23 | 157.0° | 179.8° |
| N4 | N5 | N6 | C19 | 0.6° | 0.0° |
| N5 | N4 | C8 | H4 | 67.6° | 65.0° |
| N5 | N4 | C8 | H5 | 173.7° | 175.0° |
| N5 | N4 | C20 | H12 | 179.1° | 180.0° |
| O22 | C21 | C19 | O23 | 178.9° | 179.9° |
| O22 | C21 | C19 | N6 | 158.3° | 180.0° |
| O22 | C21 | O23 | H13 | 0.0° | 0.1° |
| C21 | C19 | N6 | N5 | 179.9° | 180.0° |
| C21 | C19 | C20 | H12 | 0.6° | 0.3° |
| C19 | C21 | O23 | H13 | 178.8° | 179.9° |
| N6 | C19 | C21 | O23 | 22.8° | 0.1° |
| N6 | C19 | C20 | H12 | 179.6° | 180.0° |
| H3 | C7 | C8 | H4 | 92.2° | 179.9° |
| H3 | C7 | C8 | H5 | 26.6° | 60.0° |
| H3 | C7 | N10 | H6 | 139.3° | 165.0° |
| H9 | C14 | C15 | H10 | 0.8° | 0.0° |
| H10 | C15 | C16 | H11 | 0.7° | 0.1° |
