RRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.72Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| CL2 | C17 | sing | 1.74Å | 1.74Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C6 | doub | 1.21Å | 1.27Å | |
| O2 | C6 | sing | 1.34Å | 1.26Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.31Å | 1.26Å | |
| C18 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | sing | 1.50Å | 1.51Å | |
| C4 | N1 | sing | 1.46Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.48Å | 1.45Å | |
| N1 | C7 | sing | 1.34Å | 1.36Å | |
| C3 | C12 | sing | 1.52Å | 1.57Å | |
| S1 | N2 | sing | 1.66Å | 1.65Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | O5 | doub | 1.42Å | 1.41Å | |
| C7 | O3 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | sing | 1.50Å | 1.50Å | |
| N2 | C12 | sing | 1.46Å | 1.49Å | |
| N2 | C8 | sing | 1.46Å | 1.48Å | |
| C12 | C11 | sing | 1.52Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.52Å | 1.52Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.10Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.10Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C8 | H10 | sing | 1.10Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.10Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C16 | 119.0° | 120.0° |
| CL1 | C15 | C14 | 117.1° | 120.0° |
| C15 | C16 | C17 | 116.3° | 119.9° |
| C16 | C15 | C14 | 123.7° | 120.0° |
| C15 | C16 | H19 | 121.9° | 120.0° |
| C16 | C17 | CL2 | 117.9° | 120.0° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C17 | C16 | H19 | 121.8° | 120.0° |
| CL2 | C17 | C18 | 119.9° | 120.0° |
| C15 | C14 | C13 | 118.3° | 120.0° |
| C15 | C14 | H18 | 120.9° | 120.0° |
| C17 | C18 | C13 | 120.1° | 120.0° |
| C17 | C18 | H20 | 120.0° | 120.0° |
| O1 | C6 | O2 | 124.1° | 120.0° |
| O1 | C6 | C5 | 118.0° | 120.0° |
| O2 | C6 | C5 | 118.0° | 120.0° |
| C6 | O2 | H9 | 109.5° | 117.1° |
| C6 | C5 | N1 | 114.1° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.5° |
| C6 | C5 | H4 | 108.3° | 109.4° |
| C14 | C13 | C18 | 119.3° | 120.0° |
| C14 | C13 | S1 | 119.4° | 120.0° |
| C13 | C14 | H18 | 120.8° | 120.0° |
| C1 | C2 | C3 | 125.9° | 120.0° |
| C1 | C2 | H1 | 117.0° | 120.0° |
| C2 | C1 | H7 | 120.0° | 120.0° |
| C2 | C1 | H8 | 120.0° | 120.0° |
| C18 | C13 | S1 | 121.2° | 120.0° |
| C13 | C18 | H20 | 119.9° | 120.0° |
| C13 | S1 | N2 | 105.3° | 107.2° |
| C13 | S1 | O4 | 109.4° | 106.4° |
| C13 | S1 | O5 | 105.3° | 106.4° |
| C2 | C3 | C4 | 106.3° | 110.7° |
| C2 | C3 | C12 | 111.7° | 110.0° |
| C3 | C2 | H1 | 117.1° | 120.0° |
| C2 | C3 | H2 | 109.8° | 108.3° |
| N1 | C4 | C3 | 111.1° | 112.0° |
| C4 | N1 | C5 | 113.1° | 118.3° |
| C4 | N1 | C7 | 127.8° | 124.1° |
| N1 | C4 | H5 | 109.1° | 110.3° |
| N1 | C4 | H6 | 109.1° | 108.6° |
| C4 | C3 | C12 | 110.2° | 111.0° |
| C4 | C3 | H2 | 109.9° | 108.5° |
| C3 | C4 | H5 | 109.1° | 109.9° |
| C3 | C4 | H6 | 109.0° | 108.6° |
| C5 | N1 | C7 | 118.9° | 117.6° |
| N1 | C5 | H3 | 108.3° | 109.5° |
| N1 | C5 | H4 | 108.3° | 109.5° |
| N1 | C7 | O3 | 120.3° | 118.2° |
| N1 | C7 | C8 | 123.7° | 122.9° |
| C3 | C12 | N2 | 112.1° | 111.8° |
| C3 | C12 | C11 | 113.7° | 111.7° |
| C12 | C3 | H2 | 109.0° | 108.3° |
| C3 | C12 | H17 | 106.3° | 107.5° |
| N2 | S1 | O4 | 105.0° | 106.4° |
| N2 | S1 | O5 | 107.2° | 106.4° |
| S1 | N2 | C12 | 118.5° | 120.0° |
| S1 | N2 | C8 | 120.2° | 119.9° |
| O4 | S1 | O5 | 123.4° | 123.1° |
| O3 | C7 | C8 | 115.9° | 118.9° |
| C7 | C8 | N2 | 114.1° | 109.9° |
| C7 | C8 | C9 | 110.5° | 109.6° |
| C7 | C8 | H10 | 108.2° | 109.4° |
| C12 | N2 | C8 | 117.2° | 120.1° |
| N2 | C12 | C11 | 110.1° | 110.7° |
| N2 | C12 | H17 | 107.1° | 107.4° |
| N2 | C8 | C9 | 107.6° | 109.6° |
| N2 | C8 | H10 | 108.4° | 109.0° |
| C12 | C11 | C10 | 111.4° | 111.3° |
| C12 | C11 | H15 | 109.0° | 109.4° |
| C12 | C11 | H16 | 109.0° | 109.0° |
| C11 | C12 | H17 | 107.1° | 107.4° |
| C8 | C9 | C10 | 110.5° | 110.9° |
| C9 | C8 | H10 | 107.8° | 109.3° |
| C8 | C9 | H11 | 109.2° | 110.3° |
| C8 | C9 | H12 | 109.2° | 108.8° |
| C11 | C10 | C9 | 110.9° | 112.0° |
| C11 | C10 | H13 | 109.1° | 109.0° |
| C11 | C10 | H14 | 109.1° | 109.0° |
| C10 | C11 | H15 | 109.0° | 109.3° |
| C10 | C11 | H16 | 109.0° | 109.0° |
| C10 | C9 | H11 | 109.2° | 110.0° |
| C10 | C9 | H12 | 109.2° | 108.6° |
| C9 | C10 | H13 | 109.1° | 109.0° |
| C9 | C10 | H14 | 109.1° | 109.1° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 107.3° |
| H7 | C1 | H8 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 108.2° |
| H13 | C10 | H14 | 109.5° | 108.7° |
| H15 | C11 | H16 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C16 | C14 | 175.9° | 179.9° |
| CL1 | C15 | C16 | C17 | 179.0° | 180.0° |
| CL1 | C15 | C14 | C13 | 178.9° | 180.0° |
| CL1 | C15 | C14 | H18 | 1.0° | 0.1° |
| CL1 | C15 | C16 | H19 | 1.0° | 0.1° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL2 | 174.6° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.2° |
| C16 | C15 | C14 | C13 | 2.9° | 0.0° |
| C16 | C15 | C14 | H18 | 177.0° | 180.0° |
| C16 | C17 | CL2 | C18 | 173.6° | 179.8° |
| C17 | C16 | C15 | C14 | 3.1° | 0.0° |
| C16 | C17 | C18 | C13 | 5.5° | 0.4° |
| C16 | C17 | C18 | H20 | 174.5° | 180.0° |
| CL2 | C17 | C18 | C13 | 178.8° | 179.7° |
| CL2 | C17 | C16 | H19 | 5.4° | 0.0° |
| CL2 | C17 | C18 | H20 | 1.2° | 0.1° |
| C15 | C14 | C13 | H18 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 1.5° | 0.3° |
| C15 | C14 | C13 | S1 | 177.3° | 180.0° |
| C14 | C15 | C16 | H19 | 176.9° | 180.0° |
| C17 | C18 | C13 | C14 | 5.5° | 0.5° |
| C17 | C18 | C13 | H20 | 180.0° | 179.6° |
| C17 | C18 | C13 | S1 | 178.8° | 179.8° |
| C18 | C17 | C16 | H19 | 178.8° | 179.8° |
| O1 | C6 | O2 | C5 | 178.5° | 179.9° |
| O1 | C6 | C5 | N1 | 171.5° | 5.3° |
| O1 | C6 | C5 | H3 | 50.8° | 114.7° |
| O1 | C6 | C5 | H4 | 67.8° | 125.3° |
| O1 | C6 | O2 | H9 | 0.0° | 0.0° |
| O2 | C6 | C5 | N1 | 7.2° | 174.8° |
| O2 | C6 | C5 | H3 | 127.8° | 65.2° |
| O2 | C6 | C5 | H4 | 113.5° | 54.8° |
| C6 | C5 | N1 | C4 | 78.5° | 91.8° |
| C6 | C5 | N1 | H3 | 120.7° | 120.0° |
| C6 | C5 | N1 | H4 | 120.7° | 120.0° |
| C6 | C5 | N1 | C7 | 105.1° | 87.4° |
| C6 | C5 | H3 | H4 | 117.9° | 120.0° |
| C5 | C6 | O2 | H9 | 178.5° | 180.0° |
| C14 | C13 | C18 | S1 | 175.7° | 179.8° |
| C14 | C13 | S1 | N2 | 74.9° | 90.0° |
| C14 | C13 | S1 | O4 | 37.5° | 23.5° |
| C14 | C13 | S1 | O5 | 172.0° | 156.5° |
| C14 | C13 | C18 | H20 | 174.5° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 70.6° | 112.6° |
| C1 | C2 | C3 | C12 | 49.5° | 124.4° |
| C1 | C2 | C3 | H2 | 170.6° | 6.3° |
| C2 | C1 | H7 | H8 | 180.0° | 179.9° |
| C18 | C13 | S1 | N2 | 109.4° | 90.3° |
| C18 | C13 | S1 | O4 | 138.2° | 156.2° |
| C18 | C13 | S1 | O5 | 3.7° | 23.3° |
| C18 | C13 | C14 | H18 | 178.5° | 179.8° |
| C13 | S1 | N2 | O4 | 115.4° | 113.6° |
| C13 | S1 | N2 | O5 | 111.8° | 113.6° |
| C13 | S1 | O4 | O5 | 124.5° | 123.0° |
| C13 | S1 | N2 | C12 | 76.0° | 90.0° |
| C13 | S1 | N2 | C8 | 127.4° | 89.7° |
| S1 | C13 | C14 | H18 | 2.8° | 0.0° |
| S1 | C13 | C18 | H20 | 1.2° | 0.2° |
| C2 | C3 | C4 | N1 | 159.7° | 40.8° |
| C2 | C3 | C4 | C12 | 121.1° | 122.4° |
| C2 | C3 | C4 | H2 | 118.8° | 118.7° |
| C2 | C3 | C12 | H2 | 121.5° | 118.1° |
| C2 | C3 | C12 | N2 | 127.6° | 55.9° |
| C2 | C3 | C12 | C11 | 106.7° | 179.4° |
| C2 | C3 | C4 | H5 | 80.0° | 163.8° |
| C2 | C3 | C4 | H6 | 39.4° | 79.1° |
| C3 | C2 | C1 | H7 | 180.0° | 0.0° |
| C3 | C2 | C1 | H8 | 0.0° | 180.0° |
| C2 | C3 | C12 | H17 | 10.9° | 61.7° |
| N1 | C4 | C3 | H5 | 120.3° | 123.0° |
| N1 | C4 | C3 | H6 | 120.3° | 119.9° |
| C4 | N1 | C5 | C7 | 176.4° | 179.2° |
| N1 | C4 | C3 | C12 | 79.2° | 81.6° |
| C4 | N1 | C7 | O3 | 178.6° | 178.6° |
| C4 | N1 | C7 | C8 | 2.3° | 1.7° |
| N1 | C4 | C3 | H2 | 41.0° | 159.6° |
| C4 | N1 | C5 | H3 | 42.2° | 28.2° |
| C4 | N1 | C5 | H4 | 160.8° | 148.2° |
| N1 | C4 | H5 | H6 | 119.2° | 118.1° |
| C3 | C4 | N1 | C5 | 114.3° | 117.3° |
| C3 | C4 | N1 | C7 | 61.8° | 63.5° |
| C4 | C3 | C12 | H2 | 120.6° | 119.0° |
| C4 | C3 | C12 | N2 | 9.8° | 66.9° |
| C4 | C3 | C12 | C11 | 135.5° | 57.8° |
| C4 | C3 | C2 | H1 | 109.3° | 67.7° |
| C3 | C4 | H5 | H6 | 119.2° | 117.9° |
| C4 | C3 | C12 | H17 | 106.9° | 175.4° |
| C5 | N1 | C7 | O3 | 2.8° | 2.3° |
| C5 | N1 | C7 | C8 | 178.1° | 177.4° |
| N1 | C5 | H3 | H4 | 117.9° | 120.0° |
| C5 | N1 | C4 | H5 | 125.5° | 119.9° |
| C5 | N1 | C4 | H6 | 6.0° | 2.6° |
| N1 | C7 | O3 | C8 | 179.2° | 179.7° |
| N1 | C7 | C8 | N2 | 0.8° | 60.2° |
| N1 | C7 | C8 | C9 | 120.6° | 60.3° |
| C7 | N1 | C5 | H3 | 134.2° | 152.6° |
| C7 | N1 | C5 | H4 | 15.6° | 32.5° |
| C7 | N1 | C4 | H5 | 58.5° | 59.2° |
| C7 | N1 | C4 | H6 | 178.0° | 176.6° |
| N1 | C7 | C8 | H10 | 121.5° | 179.8° |
| C3 | C12 | N2 | S1 | 129.2° | 110.5° |
| C3 | C12 | N2 | C11 | 127.7° | 125.3° |
| C3 | C12 | N2 | H17 | 116.2° | 117.7° |
| C3 | C12 | N2 | C8 | 73.5° | 69.7° |
| C3 | C12 | C11 | H17 | 117.1° | 117.7° |
| C3 | C12 | C11 | C10 | 75.2° | 118.1° |
| C12 | C3 | C2 | H1 | 130.5° | 55.4° |
| C12 | C3 | C4 | H5 | 41.1° | 41.4° |
| C12 | C3 | C4 | H6 | 160.6° | 158.5° |
| C3 | C12 | C11 | H15 | 164.6° | 2.8° |
| C3 | C12 | C11 | H16 | 45.1° | 121.6° |
| N2 | S1 | O4 | O5 | 122.9° | 122.9° |
| S1 | N2 | C8 | C7 | 135.7° | 101.3° |
| S1 | N2 | C12 | C8 | 157.2° | 179.7° |
| S1 | N2 | C12 | C11 | 103.1° | 124.2° |
| S1 | N2 | C8 | C9 | 101.2° | 138.1° |
| S1 | N2 | C8 | H10 | 15.1° | 18.6° |
| S1 | N2 | C12 | H17 | 13.0° | 7.2° |
| O4 | S1 | N2 | C12 | 168.5° | 156.4° |
| O4 | S1 | N2 | C8 | 12.0° | 23.8° |
| O5 | S1 | N2 | C12 | 35.7° | 23.6° |
| O5 | S1 | N2 | C8 | 120.8° | 156.7° |
| O3 | C7 | C8 | N2 | 178.4° | 120.1° |
| O3 | C7 | C8 | C9 | 60.3° | 119.3° |
| O3 | C7 | C8 | H10 | 57.6° | 0.5° |
| C7 | C8 | N2 | C12 | 67.4° | 78.9° |
| C7 | C8 | N2 | C9 | 123.0° | 120.5° |
| C7 | C8 | N2 | H10 | 120.6° | 119.9° |
| C7 | C8 | C9 | H10 | 118.1° | 119.9° |
| C7 | C8 | C9 | C10 | 69.4° | 137.8° |
| C7 | C8 | C9 | H11 | 50.7° | 15.7° |
| C7 | C8 | C9 | H12 | 170.4° | 102.9° |
| N2 | C12 | C11 | H17 | 116.1° | 117.0° |
| C12 | N2 | C8 | C9 | 55.6° | 41.6° |
| N2 | C12 | C11 | C10 | 51.6° | 7.2° |
| N2 | C12 | C3 | H2 | 110.8° | 174.0° |
| C12 | N2 | C8 | H10 | 171.9° | 161.2° |
| N2 | C12 | C11 | H15 | 68.7° | 128.1° |
| N2 | C12 | C11 | H16 | 171.9° | 113.1° |
| C8 | N2 | C12 | C11 | 54.1° | 55.5° |
| N2 | C8 | C9 | H10 | 116.7° | 119.4° |
| N2 | C8 | C9 | C10 | 55.8° | 17.1° |
| N2 | C8 | C9 | H11 | 175.9° | 105.0° |
| N2 | C8 | C9 | H12 | 64.4° | 136.5° |
| C8 | N2 | C12 | H17 | 170.3° | 172.5° |
| C12 | C11 | C10 | H15 | 120.3° | 121.0° |
| C12 | C11 | C10 | H16 | 120.3° | 120.3° |
| C12 | C11 | C10 | C9 | 56.0° | 47.3° |
| C11 | C12 | C3 | H2 | 14.9° | 61.3° |
| C12 | C11 | C10 | H13 | 176.3° | 168.0° |
| C12 | C11 | C10 | H14 | 64.2° | 73.5° |
| C12 | C11 | H15 | H16 | 119.1° | 118.9° |
| C8 | C9 | C10 | C11 | 58.4° | 61.2° |
| C8 | C9 | C10 | H11 | 120.1° | 122.3° |
| C8 | C9 | C10 | H12 | 120.1° | 119.5° |
| C8 | C9 | H11 | H12 | 119.5° | 118.9° |
| C8 | C9 | C10 | H13 | 178.6° | 178.1° |
| C8 | C9 | C10 | H14 | 61.8° | 59.5° |
| C11 | C10 | C9 | H13 | 120.2° | 120.7° |
| C11 | C10 | C9 | H14 | 120.2° | 120.8° |
| C11 | C10 | C9 | H11 | 178.5° | 61.1° |
| C11 | C10 | C9 | H12 | 61.7° | 179.2° |
| C11 | C10 | H13 | H14 | 119.3° | 118.7° |
| C10 | C11 | H15 | H16 | 119.1° | 119.0° |
| C10 | C11 | C12 | H17 | 167.7° | 124.2° |
| C10 | C9 | C8 | H10 | 172.5° | 102.3° |
| C10 | C9 | H11 | H12 | 119.6° | 118.4° |
| C9 | C10 | H13 | H14 | 119.3° | 118.8° |
| C9 | C10 | C11 | H15 | 64.2° | 73.6° |
| C9 | C10 | C11 | H16 | 176.3° | 167.6° |
| H1 | C2 | C3 | H2 | 9.4° | 173.5° |
| H1 | C2 | C1 | H7 | 0.0° | 179.7° |
| H1 | C2 | C1 | H8 | 180.0° | 0.3° |
| H2 | C3 | C4 | H5 | 161.2° | 77.5° |
| H2 | C3 | C4 | H6 | 79.3° | 39.6° |
| H2 | C3 | C12 | H17 | 132.5° | 56.4° |
| H10 | C8 | C9 | H11 | 67.4° | 135.6° |
| H10 | C8 | C9 | H12 | 52.3° | 17.1° |
| H11 | C9 | C10 | H13 | 61.2° | 59.6° |
| H11 | C9 | C10 | H14 | 58.3° | 178.2° |
| H12 | C9 | C10 | H13 | 58.5° | 58.6° |
| H12 | C9 | C10 | H14 | 178.0° | 60.0° |
| H13 | C10 | C11 | H15 | 56.0° | 47.1° |
| H13 | C10 | C11 | H16 | 63.4° | 71.7° |
| H14 | C10 | C11 | H15 | 175.5° | 165.6° |
| H14 | C10 | C11 | H16 | 56.1° | 46.8° |
| H15 | C11 | C12 | H17 | 47.5° | 114.9° |
| H16 | C11 | C12 | H17 | 72.0° | 3.9° |
