M9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.76Å | |
| S14 | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| S14 | C06 | sing | 1.76Å | 1.70Å | Aromatic |
| C12 | C08 | doub | 1.33Å | 1.38Å | Aromatic |
| O18 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.27Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| S04 | C03 | sing | 1.81Å | 1.83Å | |
| S04 | C05 | sing | 1.76Å | 1.80Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C05 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C07 | N15 | doub | 1.35Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N17 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | C16 | sing | 1.31Å | 1.31Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | S14 | 129.7° | 124.7° |
| CL | C12 | C08 | 123.0° | 124.6° |
| C12 | S14 | C06 | 96.3° | 91.5° |
| S14 | C12 | C08 | 107.3° | 110.7° |
| S14 | C06 | C05 | 134.5° | 131.6° |
| S14 | C06 | C07 | 109.5° | 109.5° |
| C12 | C08 | C09 | 123.3° | 122.2° |
| C12 | C08 | C07 | 115.9° | 115.8° |
| O18 | C02 | O01 | 122.1° | 119.9° |
| O18 | C02 | C03 | 116.7° | 120.0° |
| O01 | C02 | C03 | 121.1° | 120.0° |
| C02 | O01 | H9 | 109.5° | 117.1° |
| C02 | C03 | S04 | 106.6° | 109.4° |
| C02 | C03 | H3 | 110.2° | 109.6° |
| C02 | C03 | H4 | 110.2° | 109.5° |
| C03 | S04 | C05 | 103.1° | 100.0° |
| S04 | C03 | H3 | 110.2° | 109.4° |
| S04 | C03 | H4 | 110.1° | 109.5° |
| S04 | C05 | C06 | 116.8° | 120.6° |
| S04 | C05 | N17 | 122.3° | 120.6° |
| C09 | C08 | C07 | 120.8° | 122.1° |
| C08 | C09 | C11 | 134.3° | 117.5° |
| C08 | C09 | C10 | 118.2° | 117.6° |
| C08 | C09 | H5 | 111.0° | 115.5° |
| C08 | C07 | C06 | 111.1° | 112.5° |
| C08 | C07 | N15 | 127.9° | 129.7° |
| C05 | C06 | C07 | 116.1° | 118.9° |
| C06 | C05 | N17 | 121.0° | 118.8° |
| C06 | C07 | N15 | 121.1° | 117.8° |
| C11 | C09 | C10 | 60.4° | 60.0° |
| C09 | C11 | C10 | 59.5° | 60.0° |
| C11 | C09 | H5 | 110.9° | 117.5° |
| C09 | C11 | H6 | 120.1° | 117.5° |
| C09 | C11 | H7 | 120.1° | 117.5° |
| C09 | C10 | C11 | 60.1° | 60.0° |
| C09 | C10 | H1 | 120.0° | 117.5° |
| C09 | C10 | H2 | 120.0° | 117.5° |
| C10 | C09 | H5 | 111.0° | 117.5° |
| C05 | N17 | C16 | 120.9° | 120.7° |
| C07 | N15 | C16 | 120.4° | 121.1° |
| C11 | C10 | H1 | 120.0° | 117.5° |
| C11 | C10 | H2 | 120.0° | 117.5° |
| C10 | C11 | H6 | 120.1° | 117.5° |
| C10 | C11 | H7 | 120.1° | 117.5° |
| N17 | C16 | N15 | 120.5° | 122.6° |
| N17 | C16 | H8 | 119.7° | 118.7° |
| N15 | C16 | H8 | 119.7° | 118.7° |
| H1 | C10 | H2 | 109.5° | 115.5° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | S14 | C08 | 179.5° | 180.0° |
| CL | C12 | S14 | C06 | 179.7° | 180.0° |
| CL | C12 | C08 | C09 | 0.5° | 0.0° |
| CL | C12 | C08 | C07 | 179.9° | 180.0° |
| S14 | C12 | C08 | C09 | 179.9° | 180.0° |
| S14 | C12 | C08 | C07 | 0.3° | 0.1° |
| C12 | S14 | C06 | C05 | 179.7° | 180.0° |
| C12 | S14 | C06 | C07 | 0.0° | 0.0° |
| C06 | S14 | C12 | C08 | 0.2° | 0.1° |
| S14 | C06 | C05 | S04 | 0.4° | 0.3° |
| S14 | C06 | C07 | C08 | 0.1° | 0.0° |
| S14 | C06 | C05 | C07 | 179.7° | 179.9° |
| S14 | C06 | C05 | N17 | 179.4° | 180.0° |
| S14 | C06 | C07 | N15 | 180.0° | 180.0° |
| C12 | C08 | C09 | C07 | 179.6° | 180.0° |
| C12 | C08 | C07 | C06 | 0.3° | 0.0° |
| C12 | C08 | C09 | C11 | 175.5° | 126.3° |
| C12 | C08 | C09 | C10 | 109.5° | 165.0° |
| C12 | C08 | C07 | N15 | 179.8° | 180.0° |
| C12 | C08 | C09 | H5 | 20.4° | 19.3° |
| O18 | C02 | O01 | C03 | 178.6° | 180.0° |
| O18 | C02 | C03 | S04 | 0.1° | 0.0° |
| O18 | C02 | C03 | H3 | 119.5° | 120.0° |
| O18 | C02 | C03 | H4 | 119.6° | 120.0° |
| O18 | C02 | O01 | H9 | 0.0° | 0.0° |
| O01 | C02 | C03 | S04 | 178.8° | 180.0° |
| O01 | C02 | C03 | H3 | 59.2° | 60.0° |
| O01 | C02 | C03 | H4 | 61.7° | 60.1° |
| C02 | C03 | S04 | H3 | 119.6° | 120.1° |
| C02 | C03 | S04 | H4 | 119.5° | 120.0° |
| C02 | C03 | S04 | C05 | 176.5° | 180.0° |
| C02 | C03 | H3 | H4 | 121.3° | 120.0° |
| C03 | C02 | O01 | H9 | 178.6° | 180.0° |
| C03 | S04 | C05 | C06 | 165.8° | 179.7° |
| C03 | S04 | C05 | N17 | 13.2° | 0.0° |
| S04 | C03 | H3 | H4 | 121.3° | 120.0° |
| S04 | C05 | C06 | N17 | 179.0° | 179.7° |
| S04 | C05 | C06 | C07 | 179.3° | 179.7° |
| S04 | C05 | N17 | C16 | 179.3° | 179.7° |
| C05 | S04 | C03 | H3 | 63.9° | 60.0° |
| C05 | S04 | C03 | H4 | 57.0° | 60.0° |
| C09 | C08 | C07 | C06 | 179.9° | 180.0° |
| C08 | C09 | C11 | C10 | 101.8° | 107.6° |
| C08 | C09 | C11 | H5 | 155.2° | 145.0° |
| C08 | C09 | C10 | H5 | 129.9° | 145.0° |
| C09 | C08 | C07 | N15 | 0.2° | 0.0° |
| C08 | C09 | C10 | H1 | 17.9° | 0.0° |
| C08 | C09 | C10 | H2 | 123.1° | 145.0° |
| C08 | C09 | C11 | H6 | 148.8° | 0.0° |
| C08 | C09 | C11 | H7 | 7.5° | 145.0° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C08 | C07 | C06 | N15 | 179.9° | 180.0° |
| C07 | C08 | C09 | C11 | 4.9° | 53.6° |
| C07 | C08 | C09 | C10 | 70.1° | 15.0° |
| C08 | C07 | N15 | C16 | 179.2° | 180.0° |
| C07 | C08 | C09 | H5 | 160.1° | 160.7° |
| C05 | C06 | C07 | N15 | 0.3° | 0.0° |
| C06 | C05 | N17 | C16 | 0.4° | 0.0° |
| C07 | C06 | C05 | N17 | 0.3° | 0.0° |
| C06 | C07 | N15 | C16 | 0.7° | 0.0° |
| C11 | C09 | C10 | H5 | 102.7° | 107.5° |
| C09 | C11 | C10 | H6 | 109.3° | 107.5° |
| C09 | C11 | C10 | H7 | 109.4° | 107.5° |
| C11 | C09 | C10 | H1 | 109.5° | 107.5° |
| C11 | C09 | C10 | H2 | 109.5° | 107.5° |
| C09 | C11 | H6 | H7 | 145.0° | 145.7° |
| C09 | C10 | H1 | H2 | 144.7° | 145.7° |
| C05 | N17 | C16 | N15 | 0.0° | 0.0° |
| C05 | N17 | C16 | H8 | 180.0° | 180.0° |
| C07 | N15 | C16 | N17 | 0.6° | 0.0° |
| C07 | N15 | C16 | H8 | 179.4° | 180.0° |
| C11 | C10 | H1 | H2 | 144.7° | 145.7° |
| C10 | C11 | H6 | H7 | 145.0° | 145.6° |
| N17 | C16 | N15 | H8 | 180.0° | 180.0° |
| H1 | C10 | C09 | H5 | 147.7° | 145.1° |
| H1 | C10 | C11 | H6 | 141.2° | 0.0° |
| H1 | C10 | C11 | H7 | 0.2° | 145.0° |
| H2 | C10 | C09 | H5 | 6.8° | 0.0° |
| H2 | C10 | C11 | H6 | 0.2° | 145.0° |
| H2 | C10 | C11 | H7 | 141.2° | 0.0° |
| H5 | C09 | C11 | H6 | 6.4° | 145.0° |
| H5 | C09 | C11 | H7 | 147.7° | 0.0° |
