KGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C17 | doub | 1.21Å | 1.26Å | |
| O20 | C16 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | sing | 1.49Å | 1.52Å | |
| C17 | O18 | sing | 1.35Å | 1.27Å | |
| C16 | C01 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | N05 | sing | 1.35Å | 1.45Å | |
| C03 | O04 | doub | 1.21Å | 1.21Å | |
| O10 | C09 | doub | 1.21Å | 1.21Å | |
| N05 | C06 | sing | 1.46Å | 1.46Å | |
| C09 | C06 | sing | 1.51Å | 1.52Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| S08 | C07 | sing | 1.81Å | 1.78Å | |
| N11 | C12 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | O14 | doub | 1.21Å | 1.26Å | |
| C13 | O15 | sing | 1.34Å | 1.26Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| N05 | H5 | sing | 0.97Å | 1.00Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| S08 | H9 | sing | 1.35Å | 1.30Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O15 | H13 | sing | 0.97Å | 0.95Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C17 | C16 | 121.4° | 120.0° |
| O19 | C17 | O18 | 119.0° | 120.0° |
| O20 | C16 | C17 | 120.6° | 120.0° |
| O20 | C16 | C01 | 121.7° | 120.0° |
| C16 | C17 | O18 | 119.6° | 120.0° |
| C17 | C16 | C01 | 117.7° | 120.0° |
| C17 | O18 | H14 | 109.5° | 117.0° |
| C16 | C01 | C02 | 119.3° | 109.5° |
| C16 | C01 | H1 | 107.0° | 109.5° |
| C16 | C01 | H2 | 106.9° | 109.5° |
| C01 | C02 | C03 | 120.4° | 109.5° |
| C02 | C01 | H1 | 107.0° | 109.5° |
| C02 | C01 | H2 | 107.0° | 109.4° |
| C01 | C02 | H3 | 106.7° | 109.5° |
| C01 | C02 | H4 | 106.7° | 109.5° |
| C02 | C03 | N05 | 115.6° | 120.0° |
| C02 | C03 | O04 | 121.5° | 120.0° |
| C03 | C02 | H3 | 106.7° | 109.4° |
| C03 | C02 | H4 | 106.7° | 109.5° |
| N05 | C03 | O04 | 122.9° | 120.0° |
| C03 | N05 | C06 | 129.4° | 120.0° |
| C03 | N05 | H5 | 115.3° | 120.0° |
| O10 | C09 | C06 | 117.6° | 119.9° |
| O10 | C09 | N11 | 114.6° | 120.0° |
| N05 | C06 | C09 | 106.7° | 109.5° |
| N05 | C06 | C07 | 113.7° | 109.5° |
| C06 | N05 | H5 | 115.3° | 120.0° |
| N05 | C06 | H6 | 107.1° | 109.5° |
| C06 | C09 | N11 | 127.7° | 120.0° |
| C09 | C06 | C07 | 116.0° | 109.4° |
| C09 | C06 | H6 | 106.4° | 109.5° |
| C09 | N11 | C12 | 128.5° | 120.0° |
| C09 | N11 | H10 | 115.7° | 120.0° |
| C06 | C07 | S08 | 119.7° | 109.4° |
| C07 | C06 | H6 | 106.5° | 109.4° |
| C06 | C07 | H7 | 106.8° | 109.4° |
| C06 | C07 | H8 | 106.9° | 109.5° |
| S08 | C07 | H7 | 106.9° | 109.5° |
| S08 | C07 | H8 | 106.9° | 109.5° |
| C07 | S08 | H9 | 102.0° | 103.0° |
| N11 | C12 | C13 | 109.1° | 109.5° |
| C12 | N11 | H10 | 115.7° | 120.1° |
| N11 | C12 | H11 | 109.6° | 109.5° |
| N11 | C12 | H12 | 109.6° | 109.5° |
| C12 | C13 | O14 | 119.7° | 120.0° |
| C12 | C13 | O15 | 119.4° | 120.0° |
| C13 | C12 | H11 | 109.6° | 109.4° |
| C13 | C12 | H12 | 109.6° | 109.5° |
| O14 | C13 | O15 | 120.9° | 120.0° |
| C13 | O15 | H13 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C17 | C16 | O20 | 22.1° | 180.0° |
| O19 | C17 | C16 | O18 | 179.2° | 179.9° |
| O19 | C17 | C16 | C01 | 157.4° | 0.1° |
| O19 | C17 | O18 | H14 | 0.0° | 0.0° |
| O20 | C16 | C17 | C01 | 179.5° | 179.9° |
| O20 | C16 | C17 | O18 | 158.8° | 0.1° |
| O20 | C16 | C01 | C02 | 6.3° | 0.0° |
| O20 | C16 | C01 | H1 | 115.1° | 120.0° |
| O20 | C16 | C01 | H2 | 127.7° | 120.0° |
| C17 | C16 | C01 | C02 | 173.2° | 180.0° |
| C17 | C16 | C01 | H1 | 65.4° | 60.0° |
| C17 | C16 | C01 | H2 | 51.8° | 60.1° |
| C16 | C17 | O18 | H14 | 179.2° | 179.9° |
| O18 | C17 | C16 | C01 | 21.7° | 180.0° |
| C16 | C01 | C02 | H1 | 121.4° | 120.0° |
| C16 | C01 | C02 | H2 | 121.4° | 120.0° |
| C16 | C01 | C02 | C03 | 135.3° | 180.0° |
| C16 | C01 | H1 | H2 | 115.5° | 120.0° |
| C16 | C01 | C02 | H3 | 13.8° | 60.0° |
| C16 | C01 | C02 | H4 | 103.1° | 60.0° |
| C01 | C02 | C03 | H3 | 121.5° | 120.0° |
| C01 | C02 | C03 | H4 | 121.5° | 120.0° |
| C01 | C02 | C03 | N05 | 162.3° | 180.0° |
| C01 | C02 | C03 | O04 | 18.0° | 0.0° |
| C02 | C01 | H1 | H2 | 115.6° | 120.0° |
| C01 | C02 | H3 | H4 | 115.0° | 120.0° |
| C02 | C03 | N05 | O04 | 179.7° | 180.0° |
| C02 | C03 | N05 | C06 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 103.3° | 60.0° |
| C03 | C02 | C01 | H2 | 13.9° | 60.0° |
| C03 | C02 | H3 | H4 | 115.1° | 120.0° |
| C02 | C03 | N05 | H5 | 0.1° | 0.0° |
| C03 | N05 | C06 | H5 | 180.0° | 180.0° |
| C03 | N05 | C06 | C09 | 165.1° | 155.0° |
| C03 | N05 | C06 | C07 | 65.7° | 85.0° |
| N05 | C03 | C02 | H3 | 40.7° | 60.0° |
| N05 | C03 | C02 | H4 | 76.2° | 60.0° |
| C03 | N05 | C06 | H6 | 51.6° | 35.0° |
| O04 | C03 | N05 | C06 | 0.4° | 0.0° |
| O04 | C03 | C02 | H3 | 139.6° | 120.1° |
| O04 | C03 | C02 | H4 | 103.5° | 120.0° |
| O04 | C03 | N05 | H5 | 179.6° | 180.0° |
| O10 | C09 | C06 | N05 | 5.2° | 0.0° |
| O10 | C09 | C06 | N11 | 179.9° | 180.0° |
| O10 | C09 | C06 | C07 | 122.6° | 120.0° |
| O10 | C09 | N11 | C12 | 178.9° | 0.0° |
| O10 | C09 | C06 | H6 | 119.3° | 120.0° |
| O10 | C09 | N11 | H10 | 1.2° | 180.0° |
| N05 | C06 | C09 | C07 | 127.8° | 120.0° |
| N05 | C06 | C09 | H6 | 114.0° | 120.1° |
| N05 | C06 | C09 | N11 | 174.9° | 180.0° |
| N05 | C06 | C07 | H6 | 117.7° | 120.0° |
| N05 | C06 | C07 | S08 | 98.7° | 60.0° |
| N05 | C06 | C07 | H7 | 139.8° | 60.0° |
| N05 | C06 | C07 | H8 | 22.7° | 180.0° |
| C09 | C06 | C07 | H6 | 118.1° | 119.9° |
| C09 | C06 | C07 | S08 | 25.5° | 180.0° |
| C06 | C09 | N11 | C12 | 1.1° | 180.0° |
| C09 | C06 | N05 | H5 | 14.9° | 25.0° |
| C09 | C06 | C07 | H7 | 95.9° | 60.1° |
| C09 | C06 | C07 | H8 | 147.0° | 60.0° |
| C06 | C09 | N11 | H10 | 178.9° | 0.0° |
| N11 | C09 | C06 | C07 | 57.3° | 60.0° |
| C09 | N11 | C12 | H10 | 180.0° | 180.0° |
| C09 | N11 | C12 | C13 | 143.5° | 180.0° |
| N11 | C09 | C06 | H6 | 60.8° | 59.9° |
| C09 | N11 | C12 | H11 | 96.6° | 60.0° |
| C09 | N11 | C12 | H12 | 23.5° | 60.0° |
| C06 | C07 | S08 | H7 | 121.4° | 119.9° |
| C06 | C07 | S08 | H8 | 121.5° | 120.0° |
| C07 | C06 | N05 | H5 | 114.3° | 95.0° |
| C06 | C07 | H7 | H8 | 115.4° | 120.0° |
| C06 | C07 | S08 | H9 | 180.0° | 180.0° |
| S08 | C07 | C06 | H6 | 143.6° | 60.0° |
| S08 | C07 | H7 | H8 | 115.4° | 120.0° |
| N11 | C12 | C13 | H11 | 119.9° | 120.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.1° |
| N11 | C12 | C13 | O14 | 85.7° | 0.0° |
| N11 | C12 | C13 | O15 | 92.2° | 180.0° |
| N11 | C12 | H11 | H12 | 120.2° | 120.1° |
| C12 | C13 | O14 | O15 | 177.9° | 179.9° |
| C13 | C12 | N11 | H10 | 36.6° | 0.0° |
| C13 | C12 | H11 | H12 | 120.2° | 119.9° |
| C12 | C13 | O15 | H13 | 177.9° | 180.0° |
| O14 | C13 | C12 | H11 | 154.4° | 120.0° |
| O14 | C13 | C12 | H12 | 34.3° | 120.0° |
| O14 | C13 | O15 | H13 | 0.0° | 0.0° |
| O15 | C13 | C12 | H11 | 27.7° | 60.0° |
| O15 | C13 | C12 | H12 | 147.8° | 59.9° |
| H1 | C01 | C02 | H3 | 135.2° | 60.0° |
| H1 | C01 | C02 | H4 | 18.3° | 180.0° |
| H2 | C01 | C02 | H3 | 107.6° | 180.0° |
| H2 | C01 | C02 | H4 | 135.5° | 60.0° |
| H5 | N05 | C06 | H6 | 128.4° | 145.0° |
| H6 | C06 | C07 | H7 | 22.2° | 180.0° |
| H6 | C06 | C07 | H8 | 94.9° | 60.0° |
| H7 | C07 | S08 | H9 | 58.6° | 60.1° |
| H8 | C07 | S08 | H9 | 58.5° | 60.0° |
| H10 | N11 | C12 | H11 | 83.4° | 120.0° |
| H10 | N11 | C12 | H12 | 156.5° | 120.0° |
