67R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.47Å | |
| CL | C02 | sing | 1.74Å | 1.69Å | |
| C16 | S23 | sing | 1.71Å | 1.65Å | Aromatic |
| C16 | N24 | doub | 1.29Å | 1.35Å | Aromatic |
| S23 | C14 | sing | 1.76Å | 1.70Å | Aromatic |
| N24 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.33Å | Aromatic |
| O27 | S25 | doub | 1.42Å | 1.41Å | |
| C13 | N22 | sing | 1.46Å | 1.36Å | |
| N22 | C12 | sing | 1.35Å | 1.47Å | |
| N19 | C09 | doub | 1.32Å | 1.27Å | Aromatic |
| N19 | C10 | sing | 1.33Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.36Å | Aromatic |
| F29 | C01 | sing | 1.35Å | 1.30Å | |
| C01 | C06 | doub | 1.38Å | 1.31Å | Aromatic |
| C04 | S25 | sing | 1.76Å | 1.76Å | |
| C04 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| S25 | O26 | doub | 1.42Å | 1.52Å | |
| S25 | N18 | sing | 1.66Å | 1.60Å | |
| C12 | C10 | sing | 1.48Å | 1.54Å | |
| C12 | O21 | doub | 1.22Å | 1.20Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C07 | N18 | sing | 1.47Å | 1.42Å | |
| C08 | N20 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N20 | sing | 1.32Å | 1.27Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | S23 | 128.0° | 124.9° |
| C17 | C16 | N24 | 124.5° | 124.9° |
| C16 | C17 | H11 | 109.5° | 109.4° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| CL | C02 | C03 | 121.6° | 120.0° |
| CL | C02 | C01 | 117.1° | 120.0° |
| S23 | C16 | N24 | 107.5° | 110.2° |
| C16 | S23 | C14 | 98.3° | 90.3° |
| C16 | N24 | C15 | 115.4° | 117.1° |
| S23 | C14 | C15 | 103.4° | 107.9° |
| S23 | C14 | C13 | 129.7° | 126.1° |
| N24 | C15 | C14 | 115.4° | 114.5° |
| N24 | C15 | H10 | 122.3° | 122.8° |
| C15 | C14 | C13 | 126.9° | 126.0° |
| C14 | C15 | H10 | 122.3° | 122.7° |
| C14 | C13 | N22 | 109.4° | 109.5° |
| C14 | C13 | H8 | 109.5° | 109.4° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C03 | C02 | C01 | 121.3° | 119.9° |
| C02 | C03 | C04 | 118.6° | 120.1° |
| C02 | C03 | H1 | 120.7° | 120.0° |
| C02 | C01 | F29 | 119.3° | 120.0° |
| C02 | C01 | C06 | 120.0° | 119.9° |
| C03 | C04 | S25 | 122.3° | 120.0° |
| C03 | C04 | C05 | 119.6° | 120.0° |
| C04 | C03 | H1 | 120.7° | 120.0° |
| O27 | S25 | C04 | 114.4° | 106.4° |
| O27 | S25 | O26 | 108.6° | 123.2° |
| O27 | S25 | N18 | 111.2° | 106.4° |
| C13 | N22 | C12 | 122.3° | 120.0° |
| N22 | C13 | H8 | 109.5° | 109.5° |
| N22 | C13 | H9 | 109.5° | 109.5° |
| C13 | N22 | H15 | 118.9° | 120.0° |
| N22 | C12 | C10 | 119.8° | 120.0° |
| N22 | C12 | O21 | 120.1° | 120.0° |
| C12 | N22 | H15 | 118.9° | 120.0° |
| C09 | N19 | C10 | 118.9° | 119.9° |
| N19 | C09 | C08 | 122.9° | 120.1° |
| N19 | C09 | H6 | 118.5° | 120.0° |
| N19 | C10 | C12 | 118.3° | 120.1° |
| N19 | C10 | C11 | 119.4° | 119.8° |
| C09 | C08 | C07 | 118.9° | 120.0° |
| C09 | C08 | N20 | 117.9° | 120.2° |
| C08 | C09 | H6 | 118.5° | 119.9° |
| F29 | C01 | C06 | 120.7° | 120.0° |
| C01 | C06 | C05 | 118.5° | 120.0° |
| C01 | C06 | H3 | 120.8° | 120.0° |
| S25 | C04 | C05 | 118.1° | 120.0° |
| C04 | S25 | O26 | 107.1° | 106.4° |
| C04 | S25 | N18 | 108.4° | 107.2° |
| C04 | C05 | C06 | 121.9° | 120.1° |
| C04 | C05 | H2 | 119.1° | 119.9° |
| O26 | S25 | N18 | 106.8° | 106.4° |
| S25 | N18 | C07 | 114.9° | 120.0° |
| S25 | N18 | H14 | 108.1° | 120.0° |
| C10 | C12 | O21 | 120.1° | 120.0° |
| C12 | C10 | C11 | 122.3° | 120.1° |
| C10 | C11 | N20 | 121.5° | 119.9° |
| C10 | C11 | H7 | 119.2° | 120.1° |
| C08 | C07 | N18 | 112.5° | 109.5° |
| C07 | C08 | N20 | 123.1° | 119.8° |
| C08 | C07 | H4 | 108.7° | 109.5° |
| C08 | C07 | H5 | 108.7° | 109.4° |
| N18 | C07 | H4 | 108.7° | 109.5° |
| N18 | C07 | H5 | 108.7° | 109.4° |
| C07 | N18 | H14 | 108.1° | 120.0° |
| C08 | N20 | C11 | 119.4° | 120.0° |
| C06 | C05 | H2 | 119.1° | 120.0° |
| C05 | C06 | H3 | 120.7° | 120.0° |
| N20 | C11 | H7 | 119.2° | 120.1° |
| H4 | C07 | H5 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | S23 | N24 | 178.8° | 179.9° |
| C17 | C16 | S23 | C14 | 179.8° | 179.9° |
| C17 | C16 | N24 | C15 | 179.0° | 179.7° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H13 | 120.0° | 120.1° |
| C16 | C17 | H12 | H13 | 120.0° | 120.1° |
| CL | C02 | C03 | C01 | 178.6° | 179.9° |
| CL | C02 | C03 | C04 | 179.4° | 180.0° |
| CL | C02 | C01 | F29 | 0.6° | 0.3° |
| CL | C02 | C01 | C06 | 179.7° | 180.0° |
| CL | C02 | C03 | H1 | 0.6° | 0.1° |
| S23 | C16 | N24 | C15 | 2.2° | 0.4° |
| C16 | S23 | C14 | C15 | 0.3° | 0.0° |
| C16 | S23 | C14 | C13 | 179.6° | 179.8° |
| S23 | C16 | C17 | H11 | 0.0° | 90.1° |
| S23 | C16 | C17 | H12 | 120.0° | 150.0° |
| S23 | C16 | C17 | H13 | 120.0° | 30.0° |
| N24 | C16 | S23 | C14 | 1.4° | 0.2° |
| C16 | N24 | C15 | C14 | 2.1° | 0.4° |
| C16 | N24 | C15 | H10 | 177.9° | 179.6° |
| N24 | C16 | C17 | H11 | 178.6° | 89.7° |
| N24 | C16 | C17 | H12 | 58.6° | 30.2° |
| N24 | C16 | C17 | H13 | 61.4° | 150.2° |
| S23 | C14 | C15 | N24 | 0.9° | 0.2° |
| S23 | C14 | C15 | C13 | 180.0° | 179.8° |
| S23 | C14 | C13 | N22 | 159.2° | 90.3° |
| S23 | C14 | C13 | H8 | 39.2° | 29.7° |
| S23 | C14 | C13 | H9 | 80.8° | 149.7° |
| S23 | C14 | C15 | H10 | 179.1° | 179.8° |
| N24 | C15 | C14 | H10 | 180.0° | 180.0° |
| N24 | C15 | C14 | C13 | 179.2° | 180.0° |
| C15 | C14 | C13 | N22 | 20.9° | 90.0° |
| C15 | C14 | C13 | H8 | 140.9° | 150.0° |
| C15 | C14 | C13 | H9 | 99.1° | 30.0° |
| C14 | C13 | N22 | H8 | 120.0° | 120.0° |
| C14 | C13 | N22 | H9 | 120.0° | 120.0° |
| C14 | C13 | N22 | C12 | 72.2° | 180.0° |
| C14 | C13 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | C15 | H10 | 0.8° | 0.0° |
| C14 | C13 | N22 | H15 | 107.8° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C03 | C02 | C01 | F29 | 179.3° | 179.8° |
| C03 | C02 | C01 | C06 | 1.0° | 0.1° |
| C02 | C03 | C04 | S25 | 178.5° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C01 | C02 | C03 | C04 | 0.8° | 0.1° |
| C02 | C01 | F29 | C06 | 179.7° | 179.7° |
| C02 | C01 | C06 | C05 | 0.0° | 0.1° |
| C01 | C02 | C03 | H1 | 179.2° | 180.0° |
| C02 | C01 | C06 | H3 | 180.0° | 179.9° |
| C03 | C04 | S25 | O27 | 20.4° | 23.5° |
| C03 | C04 | S25 | C05 | 178.1° | 179.9° |
| C03 | C04 | S25 | O26 | 140.9° | 156.4° |
| C03 | C04 | S25 | N18 | 104.2° | 90.0° |
| C03 | C04 | C05 | C06 | 1.5° | 0.1° |
| C03 | C04 | C05 | H2 | 178.5° | 179.9° |
| O27 | S25 | C04 | O26 | 120.5° | 132.9° |
| O27 | S25 | C04 | N18 | 124.6° | 113.6° |
| O27 | S25 | C04 | C05 | 161.4° | 156.4° |
| O27 | S25 | O26 | N18 | 120.0° | 123.0° |
| O27 | S25 | N18 | C07 | 56.5° | 178.6° |
| O27 | S25 | N18 | H14 | 177.3° | 1.5° |
| C13 | N22 | C12 | H15 | 180.0° | 179.9° |
| C13 | N22 | C12 | C10 | 179.6° | 180.0° |
| C13 | N22 | C12 | O21 | 0.0° | 0.0° |
| N22 | C13 | H8 | H9 | 120.0° | 120.0° |
| N22 | C12 | C10 | N19 | 22.1° | 0.3° |
| N22 | C12 | C10 | O21 | 179.6° | 180.0° |
| N22 | C12 | C10 | C11 | 157.0° | 179.9° |
| C12 | N22 | C13 | H8 | 167.8° | 60.0° |
| C12 | N22 | C13 | H9 | 47.8° | 60.0° |
| N19 | C09 | C08 | H6 | 180.0° | 179.9° |
| C09 | N19 | C10 | C12 | 180.0° | 180.0° |
| C09 | N19 | C10 | C11 | 0.8° | 0.4° |
| N19 | C09 | C08 | C07 | 179.8° | 180.0° |
| N19 | C09 | C08 | N20 | 0.1° | 0.2° |
| C10 | N19 | C09 | C08 | 0.8° | 0.1° |
| N19 | C10 | C12 | C11 | 179.1° | 179.7° |
| N19 | C10 | C12 | O21 | 158.3° | 179.7° |
| N19 | C10 | C11 | N20 | 0.1° | 0.4° |
| C10 | N19 | C09 | H6 | 179.2° | 180.0° |
| N19 | C10 | C11 | H7 | 179.9° | 179.7° |
| C09 | C08 | C07 | N20 | 179.7° | 179.7° |
| C09 | C08 | C07 | N18 | 133.3° | 95.2° |
| C09 | C08 | N20 | C11 | 0.6° | 0.2° |
| C09 | C08 | C07 | H4 | 12.8° | 144.7° |
| C09 | C08 | C07 | H5 | 106.2° | 24.7° |
| F29 | C01 | C06 | C05 | 179.7° | 179.8° |
| F29 | C01 | C06 | H3 | 0.3° | 0.3° |
| C01 | C06 | C05 | C04 | 1.3° | 0.1° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C01 | C06 | C05 | H2 | 178.7° | 179.9° |
| C04 | S25 | O26 | N18 | 116.0° | 114.1° |
| C04 | S25 | N18 | C07 | 70.1° | 65.0° |
| S25 | C04 | C05 | C06 | 179.7° | 180.0° |
| S25 | C04 | C03 | H1 | 1.5° | 0.1° |
| S25 | C04 | C05 | H2 | 0.3° | 0.0° |
| C04 | S25 | N18 | H14 | 50.7° | 115.1° |
| C05 | C04 | S25 | O26 | 41.0° | 23.5° |
| C05 | C04 | S25 | N18 | 73.9° | 90.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C04 | C05 | C06 | H3 | 178.7° | 180.0° |
| O26 | S25 | N18 | C07 | 174.8° | 48.5° |
| O26 | S25 | N18 | H14 | 64.4° | 131.4° |
| S25 | N18 | C07 | C08 | 78.6° | 165.0° |
| S25 | N18 | C07 | H14 | 120.8° | 179.9° |
| S25 | N18 | C07 | H4 | 41.9° | 45.0° |
| S25 | N18 | C07 | H5 | 161.0° | 75.1° |
| C12 | C10 | C11 | N20 | 179.2° | 180.0° |
| C12 | C10 | C11 | H7 | 0.7° | 0.1° |
| C10 | C12 | N22 | H15 | 0.4° | 0.0° |
| O21 | C12 | C10 | C11 | 22.6° | 0.0° |
| O21 | C12 | N22 | H15 | 180.0° | 180.0° |
| C10 | C11 | N20 | C08 | 0.6° | 0.1° |
| C10 | C11 | N20 | H7 | 180.0° | 179.9° |
| C08 | C07 | N18 | H4 | 120.5° | 120.0° |
| C08 | C07 | N18 | H5 | 120.5° | 119.9° |
| C07 | C08 | N20 | C11 | 179.1° | 179.9° |
| C08 | C07 | H4 | H5 | 118.6° | 120.0° |
| C07 | C08 | C09 | H6 | 0.2° | 0.0° |
| C08 | C07 | N18 | H14 | 42.2° | 14.9° |
| N18 | C07 | C08 | N20 | 46.4° | 85.0° |
| N18 | C07 | H4 | H5 | 118.6° | 120.0° |
| N20 | C08 | C07 | H4 | 166.9° | 35.0° |
| N20 | C08 | C07 | H5 | 74.1° | 155.0° |
| N20 | C08 | C09 | H6 | 179.9° | 179.7° |
| C08 | N20 | C11 | H7 | 179.4° | 180.0° |
| H2 | C05 | C06 | H3 | 1.3° | 0.0° |
| H4 | C07 | N18 | H14 | 162.7° | 134.9° |
| H5 | C07 | N18 | H14 | 78.3° | 105.0° |
| H8 | C13 | N22 | H15 | 12.2° | 119.9° |
| H9 | C13 | N22 | H15 | 132.2° | 120.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
