K0Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C20 | sing | 1.89Å | 1.93Å | |
| S22 | C20 | sing | 1.77Å | 1.65Å | Aromatic |
| S22 | C17 | sing | 1.76Å | 1.64Å | Aromatic |
| C20 | N19 | doub | 1.29Å | 1.35Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.18Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| N19 | N18 | sing | 1.26Å | 1.46Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.31Å | |
| C14 | N16 | sing | 1.35Å | 1.43Å | |
| C14 | C11 | sing | 1.47Å | 1.50Å | |
| C17 | N16 | sing | 1.39Å | 1.43Å | |
| C17 | N18 | doub | 1.30Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.53Å | |
| C04 | O05 | sing | 1.36Å | 1.39Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C12 | N13 | trip | 1.14Å | 1.13Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| O05 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C20 | S22 | 128.9° | 126.1° |
| BR | C20 | N19 | 119.0° | 126.1° |
| C20 | S22 | C17 | 93.8° | 88.9° |
| S22 | C20 | N19 | 112.2° | 107.8° |
| S22 | C17 | N16 | 128.0° | 126.1° |
| S22 | C17 | N18 | 113.5° | 107.7° |
| C20 | N19 | N18 | 111.2° | 117.9° |
| O15 | C14 | N16 | 122.9° | 120.0° |
| O15 | C14 | C11 | 120.9° | 120.0° |
| C06 | C07 | C08 | 120.0° | 119.9° |
| C07 | C06 | C04 | 118.6° | 120.2° |
| C07 | C06 | H5 | 120.7° | 119.9° |
| C06 | C07 | H6 | 120.0° | 120.1° |
| C07 | C08 | C10 | 114.8° | 120.1° |
| C07 | C08 | C09 | 121.4° | 119.8° |
| C08 | C07 | H6 | 120.0° | 120.0° |
| C06 | C04 | O05 | 121.2° | 119.9° |
| C06 | C04 | C03 | 121.7° | 120.3° |
| C04 | C06 | H5 | 120.7° | 119.9° |
| N19 | N18 | C17 | 109.3° | 117.6° |
| C08 | C10 | C11 | 127.5° | 120.0° |
| C10 | C08 | C09 | 123.8° | 120.1° |
| C08 | C10 | H1 | 116.2° | 120.0° |
| C10 | C11 | C14 | 114.8° | 120.0° |
| C10 | C11 | C12 | 127.6° | 120.0° |
| C11 | C10 | H1 | 116.2° | 120.0° |
| N16 | C14 | C11 | 116.2° | 120.0° |
| C14 | N16 | C17 | 119.0° | 120.0° |
| C14 | N16 | H8 | 120.5° | 120.1° |
| C14 | C11 | C12 | 117.5° | 120.0° |
| N16 | C17 | N18 | 118.5° | 126.1° |
| C17 | N16 | H8 | 120.5° | 119.9° |
| C08 | C09 | C03 | 118.8° | 119.8° |
| C08 | C09 | H7 | 120.6° | 120.1° |
| C11 | C12 | N13 | 178.3° | 179.9° |
| O05 | C04 | C03 | 117.0° | 119.8° |
| C04 | O05 | H9 | 109.5° | 114.0° |
| C04 | C03 | C09 | 119.4° | 120.0° |
| C04 | C03 | O02 | 117.1° | 120.0° |
| C09 | C03 | O02 | 123.5° | 119.9° |
| C03 | C09 | H7 | 120.6° | 120.1° |
| C03 | O02 | C01 | 116.0° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C20 | S22 | N19 | 179.9° | 179.9° |
| BR | C20 | S22 | C17 | 179.9° | 179.9° |
| BR | C20 | N19 | N18 | 179.8° | 180.0° |
| S22 | C20 | N19 | N18 | 0.1° | 0.2° |
| C20 | S22 | C17 | N16 | 179.3° | 179.9° |
| C20 | S22 | C17 | N18 | 0.1° | 0.2° |
| C17 | S22 | C20 | N19 | 0.0° | 0.2° |
| S22 | C17 | N18 | N19 | 0.1° | 0.2° |
| S22 | C17 | N16 | C14 | 1.2° | 179.7° |
| S22 | C17 | N16 | N18 | 179.2° | 179.7° |
| S22 | C17 | N16 | H8 | 178.8° | 0.3° |
| C20 | N19 | N18 | C17 | 0.1° | 0.0° |
| O15 | C14 | C11 | C10 | 11.5° | 0.0° |
| O15 | C14 | N16 | C11 | 179.8° | 180.0° |
| O15 | C14 | N16 | C17 | 1.3° | 0.0° |
| O15 | C14 | C11 | C12 | 166.1° | 179.9° |
| O15 | C14 | N16 | H8 | 178.6° | 180.0° |
| C06 | C07 | C08 | H6 | 180.0° | 179.9° |
| C07 | C06 | C04 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | C10 | 177.6° | 179.9° |
| C06 | C07 | C08 | C09 | 0.7° | 0.3° |
| C07 | C06 | C04 | O05 | 179.5° | 180.0° |
| C07 | C06 | C04 | C03 | 1.8° | 0.1° |
| C08 | C07 | C06 | C04 | 2.0° | 0.1° |
| C07 | C08 | C10 | C09 | 178.2° | 179.7° |
| C07 | C08 | C10 | C11 | 177.4° | 29.6° |
| C07 | C08 | C09 | C03 | 1.0° | 0.5° |
| C07 | C08 | C10 | H1 | 2.5° | 150.7° |
| C08 | C07 | C06 | H5 | 178.0° | 180.0° |
| C07 | C08 | C09 | H7 | 179.0° | 179.7° |
| C06 | C04 | O05 | C03 | 178.8° | 179.9° |
| C06 | C04 | C03 | C09 | 0.1° | 0.3° |
| C06 | C04 | C03 | O02 | 179.2° | 180.0° |
| C04 | C06 | C07 | H6 | 178.0° | 180.0° |
| C06 | C04 | O05 | H9 | 180.0° | 90.0° |
| N19 | N18 | C17 | N16 | 179.4° | 179.9° |
| C08 | C10 | C11 | H1 | 180.0° | 179.8° |
| C08 | C10 | C11 | C14 | 178.9° | 173.2° |
| C08 | C10 | C11 | C12 | 3.9° | 6.9° |
| C10 | C08 | C09 | C03 | 179.1° | 179.7° |
| C10 | C08 | C07 | H6 | 2.4° | 0.1° |
| C10 | C08 | C09 | H7 | 0.9° | 0.0° |
| C10 | C11 | C14 | N16 | 168.7° | 180.0° |
| C10 | C11 | C14 | C12 | 177.5° | 179.9° |
| C11 | C10 | C08 | C09 | 0.8° | 150.2° |
| C10 | C11 | C12 | N13 | 116.9° | 75.0° |
| C14 | N16 | C17 | H8 | 180.0° | 179.9° |
| C14 | N16 | C17 | N18 | 179.6° | 0.1° |
| N16 | C14 | C11 | C12 | 13.8° | 0.1° |
| C11 | C14 | N16 | C17 | 178.5° | 180.0° |
| C14 | C11 | C12 | N13 | 60.3° | 105.1° |
| C14 | C11 | C10 | H1 | 1.1° | 7.0° |
| C11 | C14 | N16 | H8 | 1.5° | 0.1° |
| N18 | C17 | N16 | H8 | 0.4° | 180.0° |
| C08 | C09 | C03 | C04 | 1.2° | 0.5° |
| C08 | C09 | C03 | H7 | 180.0° | 179.8° |
| C08 | C09 | C03 | O02 | 179.5° | 179.8° |
| C09 | C08 | C10 | H1 | 179.2° | 29.6° |
| C09 | C08 | C07 | H6 | 179.3° | 179.8° |
| C12 | C11 | C10 | H1 | 176.1° | 172.9° |
| O05 | C04 | C03 | C09 | 178.9° | 179.8° |
| O05 | C04 | C03 | O02 | 0.4° | 0.1° |
| O05 | C04 | C06 | H5 | 0.5° | 0.1° |
| C04 | C03 | C09 | O02 | 179.3° | 179.7° |
| C04 | C03 | O02 | C01 | 178.9° | 180.0° |
| C03 | C04 | C06 | H5 | 178.3° | 180.0° |
| C04 | C03 | C09 | H7 | 178.8° | 179.7° |
| C03 | C04 | O05 | H9 | 1.2° | 90.0° |
| C09 | C03 | O02 | C01 | 1.7° | 0.3° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| O02 | C03 | C09 | H7 | 0.5° | 0.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 2.0° | 0.1° |
