MJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C9 | C2 | sing | 1.55Å | 1.53Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| S | C8 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C8 | BR | sing | 1.89Å | 1.87Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C | C12 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| N | H20 | sing | 1.01Å | 1.00Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | N2 | 123.8° | 120.0° |
| O | C3 | C2 | 121.0° | 120.0° |
| C10 | C9 | C2 | 104.4° | 101.6° |
| C9 | C10 | C11 | 103.8° | 102.9° |
| C10 | C9 | H5 | 110.7° | 111.0° |
| C10 | C9 | H6 | 110.7° | 111.0° |
| C9 | C10 | H10 | 110.9° | 110.7° |
| C9 | C10 | H11 | 110.9° | 110.7° |
| C9 | C2 | C3 | 111.1° | 110.4° |
| C9 | C2 | N1 | 103.4° | 104.8° |
| C2 | C9 | H5 | 110.7° | 111.0° |
| C2 | C9 | H6 | 110.7° | 111.0° |
| C9 | C2 | H9 | 110.3° | 110.4° |
| N2 | C4 | C5 | 118.3° | 109.4° |
| C4 | N2 | C3 | 122.1° | 120.0° |
| N2 | C4 | H1 | 107.2° | 109.5° |
| N2 | C4 | H2 | 107.2° | 109.5° |
| C4 | N2 | H23 | 118.9° | 120.0° |
| C4 | C5 | C6 | 131.0° | 125.2° |
| C4 | C5 | S | 118.5° | 125.2° |
| C5 | C4 | H1 | 107.2° | 109.5° |
| C5 | C4 | H2 | 107.2° | 109.5° |
| C10 | C11 | N1 | 102.9° | 107.3° |
| C11 | C10 | H10 | 110.9° | 110.7° |
| C11 | C10 | H11 | 110.9° | 110.7° |
| C10 | C11 | H12 | 111.1° | 109.9° |
| C10 | C11 | H13 | 111.1° | 109.9° |
| N2 | C3 | C2 | 115.2° | 120.0° |
| C3 | N2 | H23 | 119.0° | 120.0° |
| C3 | C2 | N1 | 110.0° | 110.3° |
| C3 | C2 | H9 | 110.5° | 110.4° |
| C11 | N1 | C2 | 112.1° | 108.7° |
| C11 | N1 | C1 | 129.3° | 125.7° |
| N1 | C11 | H12 | 111.1° | 109.9° |
| N1 | C11 | H13 | 111.1° | 109.8° |
| C2 | N1 | C1 | 118.5° | 125.6° |
| N1 | C2 | H9 | 111.3° | 110.4° |
| C6 | C5 | S | 110.4° | 109.6° |
| C5 | C6 | C7 | 113.5° | 115.0° |
| C5 | C6 | H4 | 123.3° | 122.5° |
| C5 | S | C8 | 91.1° | 91.0° |
| C6 | C7 | C8 | 111.7° | 114.9° |
| C6 | C7 | H3 | 124.1° | 122.6° |
| C7 | C6 | H4 | 123.2° | 122.5° |
| N1 | C1 | O1 | 121.4° | 120.0° |
| N1 | C1 | C | 119.0° | 120.0° |
| S | C8 | C7 | 113.3° | 109.6° |
| S | C8 | BR | 119.6° | 125.2° |
| C7 | C8 | BR | 127.1° | 125.2° |
| C8 | C7 | H3 | 124.2° | 122.5° |
| O1 | C1 | C | 119.6° | 120.0° |
| C1 | C | N | 108.5° | 109.5° |
| C1 | C | C12 | 114.6° | 109.5° |
| C1 | C | H22 | 107.4° | 109.5° |
| N | C | C12 | 111.1° | 109.5° |
| C | N | H19 | 109.5° | 111.0° |
| C | N | H20 | 109.5° | 111.0° |
| N | C | H22 | 107.9° | 109.4° |
| C | C12 | C13 | 113.5° | 109.5° |
| C | C12 | H14 | 108.5° | 109.4° |
| C | C12 | H15 | 108.4° | 109.5° |
| C12 | C | H22 | 107.1° | 109.5° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C17 | C18 | H7 | 119.6° | 120.0° |
| C18 | C17 | H18 | 119.9° | 120.0° |
| C18 | C13 | C12 | 120.7° | 120.0° |
| C18 | C13 | C14 | 118.4° | 120.0° |
| C13 | C18 | H7 | 119.6° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C17 | C16 | H8 | 120.2° | 120.0° |
| C16 | C17 | H18 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C13 | C12 | H14 | 108.5° | 109.5° |
| C13 | C12 | H15 | 108.5° | 109.5° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H16 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C15 | C16 | H8 | 120.2° | 120.0° |
| C16 | C15 | H17 | 119.8° | 120.0° |
| C15 | C14 | H16 | 119.7° | 120.0° |
| C14 | C15 | H17 | 119.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 110.9° |
| H10 | C10 | H11 | 109.4° | 110.8° |
| H12 | C11 | H13 | 109.5° | 110.1° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H19 | N | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | C9 | 73.6° | 89.2° |
| O | C3 | N2 | C4 | 5.4° | 0.0° |
| O | C3 | N2 | C2 | 179.5° | 180.0° |
| O | C3 | C2 | N1 | 40.3° | 26.2° |
| O | C3 | C2 | H9 | 163.6° | 148.4° |
| O | C3 | N2 | H23 | 174.6° | 180.0° |
| C10 | C9 | C2 | H5 | 119.2° | 118.1° |
| C10 | C9 | C2 | H6 | 119.2° | 118.1° |
| C9 | C10 | C11 | H10 | 119.1° | 118.3° |
| C9 | C10 | C11 | H11 | 119.1° | 118.4° |
| C10 | C9 | C2 | C3 | 142.0° | 155.8° |
| C9 | C10 | C11 | N1 | 33.7° | 22.2° |
| C10 | C9 | C2 | N1 | 24.1° | 37.0° |
| C10 | C9 | H5 | H6 | 122.3° | 123.9° |
| C10 | C9 | C2 | H9 | 95.1° | 81.8° |
| C9 | C10 | H10 | H11 | 122.6° | 123.3° |
| C9 | C10 | C11 | H12 | 85.3° | 97.2° |
| C9 | C10 | C11 | H13 | 152.6° | 141.6° |
| C2 | C9 | C10 | C11 | 36.2° | 35.5° |
| C9 | C2 | C3 | N2 | 105.9° | 90.8° |
| C9 | C2 | C3 | N1 | 113.9° | 115.4° |
| C9 | C2 | C3 | H9 | 122.8° | 122.3° |
| C9 | C2 | N1 | C11 | 2.9° | 24.1° |
| C9 | C2 | N1 | H9 | 118.5° | 118.9° |
| C9 | C2 | N1 | C1 | 176.3° | 155.9° |
| C2 | C9 | H5 | H6 | 122.3° | 123.9° |
| C2 | C9 | C10 | H10 | 155.3° | 153.8° |
| C2 | C9 | C10 | H11 | 82.9° | 82.8° |
| N2 | C4 | C5 | H1 | 121.3° | 120.0° |
| N2 | C4 | C5 | H2 | 121.3° | 120.0° |
| C4 | N2 | C3 | H23 | 180.0° | 180.0° |
| C4 | N2 | C3 | C2 | 175.1° | 180.0° |
| N2 | C4 | C5 | C6 | 80.4° | 90.0° |
| N2 | C4 | C5 | S | 98.1° | 90.3° |
| N2 | C4 | H1 | H2 | 116.0° | 120.0° |
| C5 | C4 | N2 | C3 | 84.4° | 180.0° |
| C4 | C5 | C6 | S | 178.6° | 179.8° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | S | C8 | 178.3° | 180.0° |
| C5 | C4 | H1 | H2 | 116.0° | 120.0° |
| C4 | C5 | C6 | H4 | 1.7° | 0.0° |
| C5 | C4 | N2 | H23 | 95.6° | 0.0° |
| C10 | C11 | N1 | H12 | 118.9° | 119.4° |
| C10 | C11 | N1 | H13 | 119.0° | 119.4° |
| C10 | C11 | N1 | C2 | 19.3° | 1.0° |
| C10 | C11 | N1 | C1 | 161.5° | 179.0° |
| C11 | C10 | C9 | H5 | 155.4° | 82.6° |
| C11 | C10 | C9 | H6 | 83.0° | 153.6° |
| C11 | C10 | H10 | H11 | 122.6° | 123.2° |
| C10 | C11 | H12 | H13 | 123.1° | 121.1° |
| N2 | C3 | C2 | N1 | 140.2° | 153.8° |
| C3 | N2 | C4 | H1 | 154.3° | 60.0° |
| C3 | N2 | C4 | H2 | 36.8° | 60.0° |
| N2 | C3 | C2 | H9 | 16.9° | 31.6° |
| C3 | C2 | N1 | C11 | 121.7° | 143.0° |
| C3 | C2 | N1 | H9 | 122.8° | 122.3° |
| C3 | C2 | N1 | C1 | 57.6° | 37.1° |
| C3 | C2 | C9 | H5 | 98.8° | 37.7° |
| C3 | C2 | C9 | H6 | 22.8° | 86.1° |
| C2 | C3 | N2 | H23 | 4.9° | 0.0° |
| C11 | N1 | C2 | C1 | 179.2° | 180.0° |
| C11 | N1 | C1 | O1 | 179.6° | 174.7° |
| C11 | N1 | C1 | C | 1.2° | 5.2° |
| C11 | N1 | C2 | H9 | 115.5° | 94.7° |
| N1 | C11 | C10 | H10 | 152.8° | 140.6° |
| N1 | C11 | C10 | H11 | 85.5° | 96.1° |
| N1 | C11 | H12 | H13 | 123.0° | 121.1° |
| C2 | N1 | C1 | O1 | 0.5° | 5.2° |
| C2 | N1 | C1 | C | 179.7° | 174.8° |
| N1 | C2 | C9 | H5 | 143.3° | 81.1° |
| N1 | C2 | C9 | H6 | 95.1° | 155.1° |
| C2 | N1 | C11 | H12 | 99.6° | 120.5° |
| C2 | N1 | C11 | H13 | 138.3° | 118.3° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | S | C8 | 0.5° | 0.3° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 158.3° | 150.0° |
| C6 | C5 | C4 | H2 | 40.8° | 30.0° |
| C5 | C6 | C7 | H3 | 179.9° | 179.8° |
| S | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | S | C8 | C7 | 0.6° | 0.3° |
| C5 | S | C8 | BR | 179.9° | 179.7° |
| S | C5 | C4 | H1 | 23.2° | 29.7° |
| S | C5 | C4 | H2 | 140.7° | 149.7° |
| S | C5 | C6 | H4 | 179.7° | 179.8° |
| C6 | C7 | C8 | S | 0.5° | 0.2° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C6 | C7 | C8 | BR | 180.0° | 179.7° |
| N1 | C1 | O1 | C | 179.2° | 180.0° |
| N1 | C1 | C | N | 125.9° | 160.0° |
| N1 | C1 | C | C12 | 109.4° | 80.0° |
| C1 | N1 | C2 | H9 | 65.2° | 85.2° |
| C1 | N1 | C11 | H12 | 79.5° | 59.5° |
| C1 | N1 | C11 | H13 | 42.6° | 61.7° |
| N1 | C1 | C | H22 | 9.5° | 40.1° |
| S | C8 | C7 | BR | 179.5° | 179.9° |
| S | C8 | C7 | H3 | 179.5° | 180.0° |
| C8 | C7 | C6 | H4 | 179.9° | 180.0° |
| O1 | C1 | C | N | 54.9° | 20.0° |
| O1 | C1 | C | C12 | 69.8° | 100.0° |
| O1 | C1 | C | H22 | 171.3° | 140.0° |
| C1 | C | N | C12 | 126.8° | 120.0° |
| C1 | C | N | H22 | 116.1° | 120.0° |
| C1 | C | C12 | H22 | 119.0° | 120.0° |
| C1 | C | C12 | C13 | 64.6° | 175.0° |
| C1 | C | C12 | H14 | 56.0° | 65.0° |
| C1 | C | C12 | H15 | 174.7° | 55.0° |
| C1 | C | N | H19 | 180.0° | 60.0° |
| C1 | C | N | H20 | 60.0° | 63.9° |
| BR | C8 | C7 | H3 | 0.0° | 0.1° |
| N | C | C12 | H22 | 117.6° | 120.0° |
| N | C | C12 | C13 | 172.0° | 65.0° |
| N | C | C12 | H14 | 67.4° | 55.0° |
| N | C | C12 | H15 | 51.3° | 175.0° |
| C | N | H19 | H20 | 120.0° | 124.0° |
| C | C12 | C13 | C18 | 63.5° | 90.3° |
| C | C12 | C13 | H14 | 120.6° | 120.0° |
| C | C12 | C13 | H15 | 120.6° | 120.1° |
| C | C12 | C13 | C14 | 115.5° | 90.0° |
| C | C12 | H14 | H15 | 118.1° | 120.0° |
| C12 | C | N | H19 | 53.2° | 60.0° |
| C12 | C | N | H20 | 66.8° | 176.0° |
| C17 | C18 | C13 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | H18 | 180.0° | 179.9° |
| C17 | C18 | C13 | C12 | 178.3° | 179.8° |
| C17 | C18 | C13 | C14 | 0.7° | 0.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.1° |
| C18 | C17 | C16 | H8 | 179.3° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C13 | C12 | C14 | 179.0° | 179.7° |
| C18 | C13 | C14 | C15 | 0.9° | 0.0° |
| C18 | C13 | C12 | H14 | 175.9° | 29.7° |
| C18 | C13 | C12 | H15 | 57.1° | 149.7° |
| C18 | C13 | C14 | H16 | 179.1° | 180.0° |
| C13 | C18 | C17 | H18 | 179.9° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C17 | C18 | H7 | 179.9° | 179.9° |
| C17 | C16 | C15 | H17 | 179.6° | 179.9° |
| C12 | C13 | C14 | C15 | 178.1° | 179.7° |
| C12 | C13 | C18 | H7 | 1.7° | 0.3° |
| C13 | C12 | H14 | H15 | 118.2° | 120.0° |
| C12 | C13 | C14 | H16 | 1.9° | 0.3° |
| C13 | C12 | C | H22 | 54.3° | 55.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C14 | C13 | C18 | H7 | 179.3° | 180.0° |
| C14 | C13 | C12 | H14 | 5.1° | 150.0° |
| C14 | C13 | C12 | H15 | 123.9° | 30.1° |
| C13 | C14 | C15 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | H16 | 179.6° | 180.0° |
| C15 | C16 | C17 | H18 | 179.4° | 179.9° |
| C14 | C15 | C16 | H8 | 179.5° | 180.0° |
| H1 | C4 | N2 | H23 | 25.7° | 120.0° |
| H2 | C4 | N2 | H23 | 143.2° | 120.0° |
| H3 | C7 | C6 | H4 | 0.1° | 0.2° |
| H5 | C9 | C2 | H9 | 24.1° | 160.1° |
| H5 | C9 | C10 | H10 | 85.5° | 35.8° |
| H5 | C9 | C10 | H11 | 36.3° | 159.1° |
| H6 | C9 | C2 | H9 | 145.7° | 36.3° |
| H6 | C9 | C10 | H10 | 36.1° | 88.1° |
| H6 | C9 | C10 | H11 | 157.9° | 35.2° |
| H7 | C18 | C17 | H18 | 0.1° | 0.1° |
| H8 | C16 | C15 | H17 | 0.5° | 0.0° |
| H8 | C16 | C17 | H18 | 0.7° | 0.1° |
| H10 | C10 | C11 | H12 | 33.8° | 21.1° |
| H10 | C10 | C11 | H13 | 88.3° | 100.1° |
| H11 | C10 | C11 | H12 | 155.6° | 144.4° |
| H11 | C10 | C11 | H13 | 33.5° | 23.2° |
| H14 | C12 | C | H22 | 174.9° | 175.0° |
| H15 | C12 | C | H22 | 66.3° | 65.1° |
| H16 | C14 | C15 | H17 | 0.4° | 0.0° |
| H19 | N | C | H22 | 63.9° | 180.0° |
| H20 | N | C | H22 | 176.1° | 56.0° |
