K1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | N21 | sing | 1.22Å | 1.41Å | |
| O23 | N21 | doub | 1.22Å | 1.17Å | |
| N21 | C03 | sing | 1.48Å | 1.45Å | |
| N11 | C10 | trip | 1.14Å | 1.13Å | |
| C10 | C09 | sing | 1.43Å | 1.53Å | |
| C03 | C04 | doub | 1.37Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.39Å | |
| C02 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| N16 | N17 | sing | 1.26Å | 1.48Å | Aromatic |
| N14 | C15 | sing | 1.39Å | 1.44Å | |
| N14 | C12 | sing | 1.35Å | 1.44Å | |
| C09 | C12 | sing | 1.47Å | 1.50Å | |
| C09 | C08 | doub | 1.38Å | 1.32Å | |
| C05 | C08 | sing | 1.46Å | 1.52Å | |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | S20 | sing | 1.77Å | 1.63Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.18Å | |
| N17 | C18 | doub | 1.29Å | 1.36Å | Aromatic |
| C07 | C06 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | S20 | sing | 1.76Å | 1.63Å | Aromatic |
| C18 | BR | sing | 1.89Å | 1.93Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| N14 | H5 | sing | 0.97Å | 1.00Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | N21 | O23 | 120.5° | 120.0° |
| O22 | N21 | C03 | 118.5° | 120.0° |
| O23 | N21 | C03 | 121.0° | 120.0° |
| N21 | C03 | C04 | 116.6° | 119.9° |
| N21 | C03 | C02 | 124.0° | 119.9° |
| N11 | C10 | C09 | 179.2° | 179.9° |
| C10 | C09 | C12 | 116.0° | 120.0° |
| C10 | C09 | C08 | 128.1° | 120.0° |
| C04 | C03 | C02 | 119.5° | 120.2° |
| C03 | C04 | C05 | 120.4° | 119.8° |
| C03 | C04 | H1 | 119.8° | 120.1° |
| C03 | C02 | O01 | 121.3° | 119.9° |
| C03 | C02 | C07 | 120.3° | 120.3° |
| C04 | C05 | C08 | 121.1° | 120.1° |
| C04 | C05 | C06 | 120.2° | 119.7° |
| C05 | C04 | H1 | 119.8° | 120.0° |
| O01 | C02 | C07 | 118.4° | 119.8° |
| C02 | O01 | H6 | 109.5° | 114.0° |
| C02 | C07 | C06 | 119.6° | 120.1° |
| C02 | C07 | H3 | 120.2° | 120.0° |
| C15 | N16 | N17 | 110.4° | 117.7° |
| N16 | C15 | N14 | 123.5° | 126.2° |
| N16 | C15 | S20 | 111.7° | 107.7° |
| N16 | N17 | C18 | 110.0° | 117.9° |
| C15 | N14 | C12 | 121.9° | 120.0° |
| N14 | C15 | S20 | 124.7° | 126.2° |
| C15 | N14 | H5 | 119.0° | 120.0° |
| N14 | C12 | C09 | 116.2° | 120.0° |
| N14 | C12 | O13 | 124.8° | 120.0° |
| C12 | N14 | H5 | 119.0° | 120.0° |
| C12 | C09 | C08 | 115.9° | 120.0° |
| C09 | C12 | O13 | 119.0° | 120.0° |
| C09 | C08 | C05 | 126.1° | 120.0° |
| C09 | C08 | H4 | 117.0° | 120.0° |
| C08 | C05 | C06 | 118.6° | 120.2° |
| C05 | C08 | H4 | 117.0° | 120.0° |
| C05 | C06 | C07 | 120.0° | 119.9° |
| C05 | C06 | H2 | 120.0° | 120.0° |
| C15 | S20 | C18 | 95.7° | 88.9° |
| N17 | C18 | S20 | 112.2° | 107.8° |
| N17 | C18 | BR | 125.1° | 126.1° |
| C07 | C06 | H2 | 120.0° | 120.1° |
| C06 | C07 | H3 | 120.2° | 119.9° |
| S20 | C18 | BR | 122.7° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | N21 | O23 | C03 | 179.3° | 180.0° |
| O22 | N21 | C03 | C04 | 12.6° | 0.1° |
| O22 | N21 | C03 | C02 | 167.1° | 180.0° |
| O23 | N21 | C03 | C04 | 168.2° | 180.0° |
| O23 | N21 | C03 | C02 | 12.1° | 0.1° |
| N21 | C03 | C04 | C02 | 179.7° | 179.9° |
| N21 | C03 | C04 | C05 | 179.6° | 180.0° |
| N21 | C03 | C02 | O01 | 0.6° | 0.2° |
| N21 | C03 | C02 | C07 | 179.3° | 179.9° |
| N21 | C03 | C04 | H1 | 0.4° | 0.1° |
| N11 | C10 | C09 | C12 | 37.9° | 36.4° |
| N11 | C10 | C09 | C08 | 140.9° | 143.6° |
| C10 | C09 | C12 | N14 | 6.6° | 0.3° |
| C10 | C09 | C12 | C08 | 179.0° | 180.0° |
| C10 | C09 | C08 | C05 | 0.4° | 7.6° |
| C10 | C09 | C12 | O13 | 174.6° | 179.9° |
| C10 | C09 | C08 | H4 | 179.6° | 172.3° |
| C03 | C04 | C05 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | O01 | 179.7° | 179.7° |
| C04 | C03 | C02 | C07 | 0.4° | 0.0° |
| C03 | C04 | C05 | C08 | 179.5° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | O01 | C07 | 179.9° | 179.7° |
| C03 | C02 | C07 | C06 | 0.6° | 0.0° |
| C02 | C03 | C04 | H1 | 179.9° | 180.0° |
| C03 | C02 | C07 | H3 | 179.4° | 179.9° |
| C03 | C02 | O01 | H6 | 4.1° | 89.7° |
| C04 | C05 | C08 | C09 | 7.6° | 145.2° |
| C04 | C05 | C08 | C06 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.0° |
| C04 | C05 | C06 | H2 | 179.5° | 180.0° |
| C04 | C05 | C08 | H4 | 172.4° | 34.7° |
| O01 | C02 | C07 | C06 | 179.4° | 179.8° |
| O01 | C02 | C07 | H3 | 0.6° | 0.3° |
| C02 | C07 | C06 | C05 | 0.6° | 0.1° |
| C02 | C07 | C06 | H3 | 180.0° | 179.9° |
| C02 | C07 | C06 | H2 | 179.3° | 180.0° |
| C07 | C02 | O01 | H6 | 176.0° | 90.0° |
| N16 | C15 | N14 | S20 | 178.7° | 179.7° |
| N16 | C15 | N14 | C12 | 178.0° | 0.3° |
| C15 | N16 | N17 | C18 | 0.3° | 0.1° |
| N16 | C15 | S20 | C18 | 0.4° | 0.0° |
| N16 | C15 | N14 | H5 | 2.0° | 179.6° |
| N17 | N16 | C15 | N14 | 179.3° | 179.8° |
| N17 | N16 | C15 | S20 | 0.4° | 0.1° |
| N16 | N17 | C18 | S20 | 0.1° | 0.0° |
| N16 | N17 | C18 | BR | 180.0° | 180.0° |
| C15 | N14 | C12 | H5 | 180.0° | 179.9° |
| C15 | N14 | C12 | C09 | 178.6° | 179.7° |
| C15 | N14 | C12 | O13 | 0.2° | 0.0° |
| N14 | C15 | S20 | C18 | 179.2° | 179.8° |
| N14 | C12 | C09 | O13 | 178.9° | 179.7° |
| N14 | C12 | C09 | C08 | 172.4° | 179.7° |
| C12 | N14 | C15 | S20 | 0.7° | 180.0° |
| C12 | C09 | C08 | C05 | 179.2° | 172.4° |
| C12 | C09 | C08 | H4 | 0.8° | 7.6° |
| C09 | C12 | N14 | H5 | 1.3° | 0.4° |
| C09 | C08 | C05 | H4 | 180.0° | 180.0° |
| C09 | C08 | C05 | C06 | 172.1° | 34.8° |
| C08 | C09 | C12 | O13 | 6.5° | 0.0° |
| C08 | C05 | C06 | C07 | 179.3° | 180.0° |
| C08 | C05 | C04 | H1 | 0.5° | 0.0° |
| C08 | C05 | C06 | H2 | 0.8° | 0.1° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | H1 | 179.8° | 179.9° |
| C05 | C06 | C07 | H3 | 179.4° | 180.0° |
| C06 | C05 | C08 | H4 | 7.9° | 145.3° |
| C15 | S20 | C18 | N17 | 0.2° | 0.0° |
| C15 | S20 | C18 | BR | 179.8° | 180.0° |
| S20 | C15 | N14 | H5 | 179.4° | 0.1° |
| O13 | C12 | N14 | H5 | 179.8° | 179.9° |
| N17 | C18 | S20 | BR | 180.0° | 180.0° |
| H2 | C06 | C07 | H3 | 0.7° | 0.1° |
