KMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| N | C16 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C15 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| S | C7 | sing | 1.71Å | 1.74Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 120.6° | 120.0° |
| C | C1 | N | 118.5° | 120.0° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.4° | 109.5° |
| C1 | C | H20 | 109.4° | 109.5° |
| O | C1 | N | 120.8° | 120.1° |
| C1 | N | C2 | 127.5° | 120.8° |
| C1 | N | C16 | 120.6° | 120.9° |
| C2 | N | C16 | 111.3° | 118.2° |
| N | C2 | C3 | 109.4° | 108.5° |
| N | C2 | H12 | 109.5° | 109.6° |
| N | C2 | H13 | 109.5° | 109.6° |
| N | C16 | C15 | 109.0° | 108.5° |
| N | C16 | H14 | 109.6° | 109.6° |
| N | C16 | H15 | 109.6° | 109.6° |
| C2 | C3 | N1 | 111.0° | 109.4° |
| C3 | C2 | H12 | 109.5° | 109.6° |
| C3 | C2 | H13 | 109.5° | 109.6° |
| C2 | C3 | H21 | 109.1° | 109.5° |
| C2 | C3 | H22 | 109.1° | 109.5° |
| C16 | C15 | N1 | 110.8° | 109.4° |
| C16 | C15 | H9 | 109.1° | 109.5° |
| C16 | C15 | H10 | 109.2° | 109.5° |
| C15 | C16 | H14 | 109.6° | 109.6° |
| C15 | C16 | H15 | 109.6° | 109.7° |
| C3 | N1 | C15 | 111.0° | 111.2° |
| C3 | N1 | C4 | 110.3° | 111.0° |
| N1 | C3 | H21 | 109.1° | 109.5° |
| N1 | C3 | H22 | 109.1° | 109.5° |
| C15 | N1 | C4 | 110.4° | 111.0° |
| N1 | C15 | H9 | 109.1° | 109.5° |
| N1 | C15 | H10 | 109.1° | 109.6° |
| N1 | C4 | C5 | 108.5° | 109.5° |
| N1 | C4 | H2 | 109.7° | 109.4° |
| N1 | C4 | H3 | 109.7° | 109.5° |
| C4 | C5 | S | 123.2° | 126.0° |
| C4 | C5 | C6 | 127.9° | 126.1° |
| C5 | C4 | H2 | 109.7° | 109.5° |
| C5 | C4 | H3 | 109.7° | 109.5° |
| S | C5 | C6 | 108.9° | 107.9° |
| C5 | S | C7 | 88.5° | 90.3° |
| C5 | C6 | N2 | 117.3° | 114.5° |
| C5 | C6 | H4 | 121.4° | 122.7° |
| S | C7 | N2 | 115.3° | 110.1° |
| S | C7 | C8 | 120.9° | 124.9° |
| C6 | N2 | C7 | 110.0° | 117.2° |
| N2 | C6 | H4 | 121.4° | 122.7° |
| N2 | C7 | C8 | 123.6° | 125.0° |
| C7 | C8 | C9 | 111.9° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 108.9° | 109.4° |
| C8 | C9 | C14 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C14 | C9 | C10 | 118.4° | 120.0° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C9 | C14 | H17 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H8 | 119.9° | 120.0° |
| C13 | C14 | H17 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H8 | 119.9° | 120.0° |
| C13 | C12 | H16 | 120.2° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.1° |
| C11 | C12 | H16 | 120.2° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.8° |
| H14 | C16 | H15 | 109.5° | 109.8° |
| H18 | C | H19 | 109.5° | 109.4° |
| H18 | C | H20 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.4° |
| H21 | C3 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 176.4° | 180.0° |
| C | C1 | N | C2 | 7.3° | 174.4° |
| C | C1 | N | C16 | 163.3° | 5.6° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.1° |
| O | C1 | N | C2 | 176.2° | 5.6° |
| O | C1 | N | C16 | 13.2° | 174.4° |
| O | C1 | C | H18 | 0.0° | 175.2° |
| O | C1 | C | H19 | 120.0° | 55.2° |
| O | C1 | C | H20 | 120.0° | 64.8° |
| C1 | N | C2 | C16 | 171.3° | 180.0° |
| C1 | N | C2 | C3 | 111.5° | 128.8° |
| C1 | N | C16 | C15 | 111.6° | 128.8° |
| C1 | N | C2 | H12 | 128.5° | 111.5° |
| C1 | N | C2 | H13 | 8.5° | 9.1° |
| C1 | N | C16 | H14 | 8.3° | 111.5° |
| C1 | N | C16 | H15 | 128.5° | 9.1° |
| N | C1 | C | H18 | 176.5° | 4.8° |
| N | C1 | C | H19 | 56.5° | 124.8° |
| N | C1 | C | H20 | 63.5° | 115.2° |
| N | C2 | C3 | H12 | 120.0° | 119.7° |
| N | C2 | C3 | H13 | 120.0° | 119.7° |
| C2 | N | C16 | C15 | 60.4° | 51.2° |
| N | C2 | C3 | N1 | 56.4° | 53.8° |
| N | C2 | H12 | H13 | 120.0° | 120.5° |
| C2 | N | C16 | H14 | 179.6° | 68.5° |
| C2 | N | C16 | H15 | 59.5° | 170.9° |
| N | C2 | C3 | H21 | 176.6° | 66.1° |
| N | C2 | C3 | H22 | 63.9° | 173.8° |
| C16 | N | C2 | C3 | 59.8° | 51.2° |
| N | C16 | C15 | H14 | 119.9° | 119.7° |
| N | C16 | C15 | H15 | 119.9° | 119.7° |
| N | C16 | C15 | N1 | 57.7° | 53.9° |
| N | C16 | C15 | H9 | 62.5° | 173.8° |
| N | C16 | C15 | H10 | 178.0° | 66.2° |
| C16 | N | C2 | H12 | 60.2° | 68.5° |
| C16 | N | C2 | H13 | 179.8° | 170.9° |
| N | C16 | H14 | H15 | 120.2° | 120.4° |
| C2 | C3 | N1 | H21 | 120.2° | 119.9° |
| C2 | C3 | N1 | H22 | 120.2° | 120.0° |
| C2 | C3 | N1 | C15 | 55.0° | 63.1° |
| C2 | C3 | N1 | C4 | 177.7° | 172.8° |
| C3 | C2 | H12 | H13 | 120.0° | 120.5° |
| C2 | C3 | H21 | H22 | 119.3° | 120.1° |
| C16 | C15 | N1 | C3 | 55.8° | 63.1° |
| C16 | C15 | N1 | H9 | 120.2° | 120.0° |
| C16 | C15 | N1 | H10 | 120.2° | 120.0° |
| C16 | C15 | N1 | C4 | 178.5° | 172.8° |
| C16 | C15 | H9 | H10 | 119.4° | 120.0° |
| C15 | C16 | H14 | H15 | 120.3° | 120.6° |
| C3 | N1 | C15 | C4 | 122.7° | 124.1° |
| C3 | N1 | C4 | C5 | 173.4° | 65.7° |
| C3 | N1 | C4 | H2 | 53.6° | 54.3° |
| C3 | N1 | C4 | H3 | 66.8° | 174.3° |
| C3 | N1 | C15 | H9 | 64.4° | 176.9° |
| C3 | N1 | C15 | H10 | 176.1° | 56.9° |
| N1 | C3 | C2 | H12 | 63.6° | 65.9° |
| N1 | C3 | C2 | H13 | 176.4° | 173.5° |
| N1 | C3 | H21 | H22 | 119.3° | 120.1° |
| C15 | N1 | C4 | C5 | 63.5° | 170.1° |
| C15 | N1 | C4 | H2 | 176.7° | 70.0° |
| C15 | N1 | C4 | H3 | 56.3° | 50.0° |
| N1 | C15 | H9 | H10 | 119.3° | 120.1° |
| N1 | C15 | C16 | H14 | 177.7° | 65.8° |
| N1 | C15 | C16 | H15 | 62.2° | 173.6° |
| C15 | N1 | C3 | H21 | 175.2° | 56.8° |
| C15 | N1 | C3 | H22 | 65.2° | 176.9° |
| N1 | C4 | C5 | H2 | 119.8° | 119.9° |
| N1 | C4 | C5 | H3 | 119.8° | 120.0° |
| N1 | C4 | C5 | S | 116.1° | 90.0° |
| N1 | C4 | C5 | C6 | 62.8° | 90.3° |
| N1 | C4 | H2 | H3 | 120.5° | 120.0° |
| C4 | N1 | C15 | H9 | 58.3° | 52.8° |
| C4 | N1 | C15 | H10 | 61.3° | 67.2° |
| C4 | N1 | C3 | H21 | 62.1° | 67.3° |
| C4 | N1 | C3 | H22 | 57.5° | 52.8° |
| C4 | C5 | S | C6 | 179.1° | 179.7° |
| C4 | C5 | S | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | N2 | 179.2° | 180.0° |
| C5 | C4 | H2 | H3 | 120.5° | 120.1° |
| C4 | C5 | C6 | H4 | 0.7° | 0.1° |
| S | C5 | C6 | N2 | 0.2° | 0.3° |
| C5 | S | C7 | N2 | 1.3° | 0.2° |
| C5 | S | C7 | C8 | 173.7° | 180.0° |
| S | C5 | C4 | H2 | 124.1° | 150.0° |
| S | C5 | C4 | H3 | 3.8° | 30.0° |
| S | C5 | C6 | H4 | 179.7° | 179.8° |
| C6 | C5 | S | C7 | 0.8° | 0.3° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 0.7° | 0.2° |
| C6 | C5 | C4 | H2 | 57.0° | 29.6° |
| C6 | C5 | C4 | H3 | 177.4° | 149.7° |
| S | C7 | N2 | C6 | 1.4° | 0.1° |
| S | C7 | N2 | C8 | 174.8° | 179.8° |
| S | C7 | C8 | C9 | 115.0° | 89.9° |
| S | C7 | C8 | H5 | 5.4° | 30.2° |
| S | C7 | C8 | H6 | 124.6° | 150.2° |
| C6 | N2 | C7 | C8 | 173.4° | 179.9° |
| N2 | C7 | C8 | C9 | 59.5° | 89.9° |
| C7 | N2 | C6 | H4 | 179.3° | 179.9° |
| N2 | C7 | C8 | H5 | 179.9° | 150.0° |
| N2 | C7 | C8 | H6 | 60.8° | 30.1° |
| C7 | C8 | C9 | H5 | 120.4° | 120.0° |
| C7 | C8 | C9 | H6 | 120.4° | 120.0° |
| C7 | C8 | C9 | C14 | 77.2° | 90.0° |
| C7 | C8 | C9 | C10 | 99.9° | 90.0° |
| C7 | C8 | H5 | H6 | 118.9° | 120.0° |
| C8 | C9 | C14 | C10 | 177.1° | 180.0° |
| C8 | C9 | C14 | C13 | 176.6° | 179.4° |
| C8 | C9 | C10 | C11 | 176.4° | 180.0° |
| C9 | C8 | H5 | H6 | 118.9° | 120.0° |
| C8 | C9 | C10 | H7 | 3.6° | 0.3° |
| C8 | C9 | C14 | H17 | 3.4° | 0.1° |
| C9 | C14 | C13 | H17 | 180.0° | 179.4° |
| C14 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.8° |
| C14 | C9 | C8 | H5 | 43.2° | 30.0° |
| C14 | C9 | C8 | H6 | 162.5° | 150.0° |
| C14 | C9 | C10 | H7 | 179.3° | 179.7° |
| C9 | C14 | C13 | H8 | 179.9° | 179.7° |
| C10 | C9 | C14 | C13 | 0.5° | 0.6° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C9 | C8 | H5 | 139.8° | 150.0° |
| C10 | C9 | C8 | H6 | 20.5° | 30.0° |
| C9 | C10 | C11 | H11 | 179.5° | 179.7° |
| C10 | C9 | C14 | H17 | 179.5° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.5° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H16 | 179.9° | 179.4° |
| C13 | C12 | C11 | H16 | 180.0° | 179.5° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H17 | 179.9° | 179.8° |
| C12 | C11 | C10 | H7 | 179.5° | 180.0° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| H7 | C10 | C11 | H11 | 0.5° | 0.0° |
| H8 | C13 | C12 | H16 | 0.1° | 0.5° |
| H8 | C13 | C14 | H17 | 0.1° | 0.3° |
| H9 | C15 | C16 | H14 | 57.5° | 54.2° |
| H9 | C15 | C16 | H15 | 177.6° | 66.5° |
| H10 | C15 | C16 | H14 | 62.1° | 174.1° |
| H10 | C15 | C16 | H15 | 58.0° | 53.5° |
| H11 | C11 | C12 | H16 | 0.1° | 0.5° |
| H12 | C2 | C3 | H21 | 56.6° | 174.2° |
| H12 | C2 | C3 | H22 | 176.2° | 54.1° |
| H13 | C2 | C3 | H21 | 63.4° | 53.6° |
| H13 | C2 | C3 | H22 | 56.1° | 66.4° |
| H18 | C | H19 | H20 | 120.0° | 119.9° |
