KMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | N03 | sing | 1.40Å | 1.34Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.39Å | Aromatic |
| C17 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C06 | doub | 1.38Å | 1.44Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.45Å | |
| N09 | S10 | sing | 1.66Å | 1.71Å | |
| O16 | S10 | doub | 1.42Å | 1.46Å | |
| S10 | O15 | doub | 1.42Å | 1.46Å | |
| S10 | C11 | sing | 1.81Å | 1.82Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| N09 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | N04 | C05 | 110.8° | 109.0° |
| N04 | N03 | C02 | 108.6° | 109.9° |
| N04 | N03 | H16 | 125.7° | 125.0° |
| N04 | C05 | C18 | 132.2° | 134.6° |
| N04 | C05 | C06 | 107.5° | 106.7° |
| C05 | C18 | C17 | 119.6° | 119.7° |
| C18 | C05 | C06 | 120.3° | 118.7° |
| C05 | C18 | H15 | 120.2° | 120.2° |
| C18 | C17 | C08 | 120.2° | 121.7° |
| C18 | C17 | H14 | 119.9° | 119.2° |
| C17 | C18 | H15 | 120.2° | 120.1° |
| N03 | C02 | C06 | 108.3° | 107.9° |
| N03 | C02 | C01 | 125.4° | 126.0° |
| C02 | N03 | H16 | 125.7° | 125.0° |
| C05 | C06 | C02 | 104.8° | 106.5° |
| C05 | C06 | C07 | 120.1° | 118.8° |
| C17 | C08 | C07 | 120.3° | 121.6° |
| C17 | C08 | N09 | 118.8° | 119.2° |
| C08 | C17 | H14 | 119.9° | 119.1° |
| C06 | C02 | C01 | 126.3° | 126.1° |
| C02 | C06 | C07 | 135.1° | 134.7° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C06 | C07 | C08 | 119.5° | 119.5° |
| C06 | C07 | H4 | 120.3° | 120.3° |
| C07 | C08 | N09 | 120.9° | 119.3° |
| C08 | C07 | H4 | 120.3° | 120.2° |
| C08 | N09 | S10 | 122.8° | 120.0° |
| C08 | N09 | H17 | 106.1° | 120.0° |
| N09 | S10 | O16 | 111.1° | 104.3° |
| N09 | S10 | O15 | 109.6° | 104.3° |
| N09 | S10 | C11 | 111.6° | 104.5° |
| S10 | N09 | H17 | 106.0° | 120.0° |
| O16 | S10 | O15 | 102.6° | 121.1° |
| O16 | S10 | C11 | 110.3° | 110.5° |
| O15 | S10 | C11 | 111.3° | 110.5° |
| S10 | C11 | C12 | 110.7° | 109.5° |
| S10 | C11 | H5 | 109.2° | 109.4° |
| S10 | C11 | H6 | 109.2° | 109.5° |
| C11 | C12 | C13 | 112.2° | 109.5° |
| C12 | C11 | H5 | 109.2° | 109.5° |
| C12 | C11 | H6 | 109.2° | 109.5° |
| C11 | C12 | H7 | 108.8° | 109.5° |
| C11 | C12 | H8 | 108.8° | 109.4° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C13 | C12 | H7 | 108.8° | 109.5° |
| C13 | C12 | H8 | 108.8° | 109.5° |
| C12 | C13 | H9 | 108.8° | 109.5° |
| C12 | C13 | H10 | 108.8° | 109.5° |
| C14 | C13 | H9 | 108.9° | 109.4° |
| C14 | C13 | H10 | 108.9° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | N04 | C05 | C18 | 180.0° | 179.9° |
| N04 | N03 | C02 | H16 | 180.0° | 179.9° |
| N03 | N04 | C05 | C06 | 0.2° | 0.4° |
| N04 | N03 | C02 | C06 | 0.1° | 0.1° |
| N04 | N03 | C02 | C01 | 179.9° | 179.7° |
| N04 | C05 | C18 | C06 | 179.8° | 179.5° |
| N04 | C05 | C18 | C17 | 180.0° | 179.4° |
| C05 | N04 | N03 | C02 | 0.1° | 0.3° |
| N04 | C05 | C06 | C02 | 0.1° | 0.4° |
| N04 | C05 | C06 | C07 | 180.0° | 179.6° |
| N04 | C05 | C18 | H15 | 0.0° | 0.5° |
| C05 | N04 | N03 | H16 | 179.9° | 179.8° |
| C05 | C18 | C17 | H15 | 180.0° | 180.0° |
| C05 | C18 | C17 | C08 | 0.2° | 0.0° |
| C18 | C05 | C06 | C02 | 179.9° | 180.0° |
| C18 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C18 | C17 | H14 | 179.8° | 180.0° |
| C17 | C18 | C05 | C06 | 0.2° | 0.0° |
| C18 | C17 | C08 | H14 | 180.0° | 180.0° |
| C18 | C17 | C08 | C07 | 0.1° | 0.0° |
| C18 | C17 | C08 | N09 | 179.6° | 180.0° |
| N03 | C02 | C06 | C05 | 0.0° | 0.2° |
| N03 | C02 | C06 | C01 | 179.9° | 179.8° |
| N03 | C02 | C06 | C07 | 179.9° | 179.8° |
| N03 | C02 | C01 | H1 | 90.0° | 90.3° |
| N03 | C02 | C01 | H2 | 150.0° | 29.7° |
| N03 | C02 | C01 | H3 | 29.9° | 149.7° |
| C05 | C06 | C02 | C07 | 179.9° | 180.0° |
| C05 | C06 | C02 | C01 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C06 | C05 | C18 | H15 | 179.8° | 180.0° |
| C17 | C08 | C07 | C06 | 0.1° | 0.0° |
| C17 | C08 | C07 | N09 | 179.7° | 180.0° |
| C17 | C08 | N09 | S10 | 158.7° | 46.3° |
| C17 | C08 | C07 | H4 | 179.9° | 180.0° |
| C08 | C17 | C18 | H15 | 179.8° | 180.0° |
| C17 | C08 | N09 | H17 | 36.9° | 133.7° |
| C02 | C06 | C07 | C08 | 180.0° | 180.0° |
| C06 | C02 | C01 | H1 | 90.1° | 90.0° |
| C06 | C02 | C01 | H2 | 30.0° | 150.0° |
| C06 | C02 | C01 | H3 | 150.0° | 30.0° |
| C02 | C06 | C07 | H4 | 0.0° | 0.0° |
| C06 | C02 | N03 | H16 | 179.9° | 179.9° |
| C01 | C02 | C06 | C07 | 0.2° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N03 | H16 | 0.1° | 0.2° |
| C06 | C07 | C08 | H4 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 179.6° | 180.0° |
| C07 | C08 | N09 | S10 | 21.5° | 133.7° |
| C07 | C08 | C17 | H14 | 179.9° | 180.0° |
| C07 | C08 | N09 | H17 | 143.4° | 46.3° |
| C08 | N09 | S10 | H17 | 121.8° | 180.0° |
| C08 | N09 | S10 | O16 | 51.1° | 55.0° |
| C08 | N09 | S10 | O15 | 163.8° | 177.1° |
| C08 | N09 | S10 | C11 | 72.5° | 61.0° |
| N09 | C08 | C07 | H4 | 0.3° | 0.0° |
| N09 | C08 | C17 | H14 | 0.4° | 0.0° |
| N09 | S10 | O16 | O15 | 117.0° | 116.8° |
| N09 | S10 | O16 | C11 | 124.4° | 111.8° |
| N09 | S10 | O15 | C11 | 124.0° | 111.7° |
| N09 | S10 | C11 | C12 | 89.1° | 175.0° |
| N09 | S10 | C11 | H5 | 31.0° | 65.0° |
| N09 | S10 | C11 | H6 | 150.7° | 54.9° |
| O16 | S10 | O15 | C11 | 118.0° | 131.5° |
| O16 | S10 | C11 | C12 | 146.9° | 73.3° |
| O16 | S10 | C11 | H5 | 93.0° | 46.6° |
| O16 | S10 | C11 | H6 | 26.7° | 166.6° |
| O16 | S10 | N09 | H17 | 70.7° | 125.0° |
| O15 | S10 | C11 | C12 | 33.7° | 63.4° |
| O15 | S10 | C11 | H5 | 153.8° | 176.6° |
| O15 | S10 | C11 | H6 | 86.5° | 56.7° |
| O15 | S10 | N09 | H17 | 41.9° | 2.9° |
| S10 | C11 | C12 | H5 | 120.2° | 119.9° |
| S10 | C11 | C12 | H6 | 120.2° | 120.0° |
| S10 | C11 | C12 | C13 | 167.7° | 180.0° |
| S10 | C11 | H5 | H6 | 119.5° | 120.0° |
| S10 | C11 | C12 | H7 | 71.9° | 60.0° |
| S10 | C11 | C12 | H8 | 47.3° | 60.0° |
| C11 | S10 | N09 | H17 | 165.7° | 118.9° |
| C11 | C12 | C13 | H7 | 120.4° | 120.1° |
| C11 | C12 | C13 | H8 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 177.1° | 180.0° |
| C12 | C11 | H5 | H6 | 119.5° | 120.0° |
| C11 | C12 | H7 | H8 | 118.8° | 120.0° |
| C11 | C12 | C13 | H9 | 62.5° | 60.0° |
| C11 | C12 | C13 | H10 | 56.7° | 60.0° |
| C12 | C13 | C14 | H9 | 120.3° | 120.0° |
| C12 | C13 | C14 | H10 | 120.4° | 120.0° |
| C13 | C12 | C11 | H5 | 47.5° | 60.0° |
| C13 | C12 | C11 | H6 | 72.1° | 60.0° |
| C13 | C12 | H7 | H8 | 118.8° | 120.0° |
| C12 | C13 | H9 | H10 | 118.9° | 120.0° |
| C12 | C13 | C14 | H11 | 180.0° | 60.0° |
| C12 | C13 | C14 | H12 | 60.0° | 59.9° |
| C12 | C13 | C14 | H13 | 60.0° | 180.0° |
| C14 | C13 | C12 | H7 | 56.7° | 60.0° |
| C14 | C13 | C12 | H8 | 62.5° | 60.0° |
| C14 | C13 | H9 | H10 | 118.9° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C11 | C12 | H7 | 167.9° | 60.0° |
| H5 | C11 | C12 | H8 | 72.9° | 180.0° |
| H6 | C11 | C12 | H7 | 48.3° | 180.0° |
| H6 | C11 | C12 | H8 | 167.5° | 60.0° |
| H7 | C12 | C13 | H9 | 177.1° | 179.9° |
| H7 | C12 | C13 | H10 | 63.7° | 60.1° |
| H8 | C12 | C13 | H9 | 57.9° | 60.0° |
| H8 | C12 | C13 | H10 | 177.1° | 180.0° |
| H9 | C13 | C14 | H11 | 59.7° | 180.0° |
| H9 | C13 | C14 | H12 | 179.7° | 60.1° |
| H9 | C13 | C14 | H13 | 60.3° | 60.0° |
| H10 | C13 | C14 | H11 | 59.6° | 60.0° |
| H10 | C13 | C14 | H12 | 60.4° | 180.0° |
| H10 | C13 | C14 | H13 | 179.6° | 60.0° |
| H11 | C14 | H12 | H13 | 120.0° | 119.9° |
| H14 | C17 | C18 | H15 | 0.2° | 0.1° |
