EKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N17 | sing | 1.46Å | 1.49Å | |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| N17 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| N17 | C09 | doub | 1.28Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.56Å | |
| C08 | C07 | sing | 1.51Å | 1.37Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | S10 | sing | 1.71Å | 1.75Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.57Å | |
| C21 | C20 | doub | 1.36Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.76Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.37Å | |
| C22 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C05 | doub | 1.42Å | 1.46Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.45Å | Aromatic |
| C24 | N02 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| N02 | C03 | sing | 1.31Å | 1.34Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N17 | C16 | 121.1° | 121.1° |
| C18 | N17 | C09 | 121.5° | 121.1° |
| N17 | C18 | H14 | 109.5° | 109.5° |
| N17 | C18 | H15 | 109.4° | 109.5° |
| N17 | C18 | H16 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.9° | 120.4° |
| C15 | C14 | C13 | 122.0° | 120.8° |
| C15 | C14 | H12 | 119.0° | 119.6° |
| C14 | C15 | H13 | 120.5° | 119.8° |
| C15 | C16 | N17 | 124.1° | 129.7° |
| C15 | C16 | C11 | 119.4° | 118.5° |
| C16 | C15 | H13 | 120.6° | 119.8° |
| C16 | N17 | C09 | 117.5° | 117.8° |
| N17 | C16 | C11 | 116.5° | 111.8° |
| N17 | C09 | C08 | 127.2° | 124.2° |
| N17 | C09 | S10 | 105.6° | 111.6° |
| C09 | C08 | C07 | 124.8° | 109.5° |
| C08 | C09 | S10 | 127.1° | 124.2° |
| C09 | C08 | H8 | 105.5° | 109.5° |
| C09 | C08 | H9 | 105.5° | 109.5° |
| C08 | C07 | C06 | 125.3° | 120.0° |
| C08 | C07 | H7 | 117.4° | 120.0° |
| C07 | C08 | H8 | 105.5° | 109.5° |
| C07 | C08 | H9 | 105.5° | 109.5° |
| C14 | C13 | C12 | 118.7° | 120.1° |
| C14 | C13 | H11 | 120.6° | 120.0° |
| C13 | C14 | H12 | 119.0° | 119.6° |
| C16 | C11 | S10 | 104.3° | 108.0° |
| C16 | C11 | C12 | 121.4° | 120.3° |
| C09 | S10 | C11 | 96.1° | 90.8° |
| C07 | C06 | C05 | 129.6° | 120.0° |
| C07 | C06 | H6 | 115.2° | 120.0° |
| C06 | C07 | H7 | 117.4° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.8° |
| C21 | C20 | C19 | 120.8° | 119.6° |
| C21 | C20 | H17 | 119.6° | 120.2° |
| C20 | C21 | H18 | 120.2° | 119.6° |
| C21 | C22 | C23 | 120.5° | 121.0° |
| C22 | C21 | H18 | 120.2° | 119.6° |
| C21 | C22 | H19 | 119.7° | 119.4° |
| C20 | C19 | C05 | 122.8° | 121.3° |
| C20 | C19 | C24 | 118.8° | 119.8° |
| C19 | C20 | H17 | 119.6° | 120.2° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C13 | C12 | H10 | 120.2° | 120.1° |
| C12 | C13 | H11 | 120.6° | 120.0° |
| S10 | C11 | C12 | 134.3° | 131.7° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| C06 | C05 | C19 | 126.3° | 121.2° |
| C06 | C05 | C04 | 115.3° | 121.1° |
| C05 | C06 | H6 | 115.2° | 120.0° |
| C22 | C23 | C24 | 119.5° | 119.8° |
| C23 | C22 | H19 | 119.8° | 119.5° |
| C22 | C23 | H20 | 120.2° | 120.1° |
| C05 | C19 | C24 | 118.4° | 118.9° |
| C19 | C05 | C04 | 118.4° | 117.8° |
| C19 | C24 | C23 | 120.8° | 119.0° |
| C19 | C24 | N02 | 120.8° | 120.0° |
| C05 | C04 | C03 | 120.3° | 119.6° |
| C05 | C04 | H5 | 119.9° | 120.2° |
| C23 | C24 | N02 | 118.4° | 121.0° |
| C24 | C23 | H20 | 120.3° | 120.1° |
| C24 | N02 | C03 | 122.2° | 121.9° |
| C24 | N02 | C01 | 119.3° | 119.1° |
| C04 | C03 | N02 | 119.9° | 121.9° |
| C04 | C03 | H4 | 120.0° | 119.0° |
| C03 | C04 | H5 | 119.9° | 120.3° |
| C03 | N02 | C01 | 118.5° | 119.0° |
| N02 | C03 | H4 | 120.1° | 119.1° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N17 | C16 | C15 | 0.1° | 0.5° |
| C18 | N17 | C16 | C09 | 179.3° | 180.0° |
| C18 | N17 | C09 | C08 | 1.5° | 0.0° |
| C18 | N17 | C16 | C11 | 179.9° | 179.9° |
| C18 | N17 | C09 | S10 | 179.9° | 179.8° |
| N17 | C18 | H14 | H15 | 120.0° | 120.0° |
| N17 | C18 | H14 | H16 | 120.0° | 120.0° |
| N17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.7° |
| C14 | C15 | C16 | N17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C15 | C14 | C13 | H11 | 179.4° | 180.0° |
| C15 | C16 | N17 | C11 | 179.8° | 179.5° |
| C15 | C16 | N17 | C09 | 179.4° | 179.4° |
| C16 | C15 | C14 | C13 | 0.5° | 0.3° |
| C15 | C16 | C11 | S10 | 179.8° | 179.7° |
| C15 | C16 | C11 | C12 | 0.1° | 0.4° |
| C16 | C15 | C14 | H12 | 179.5° | 179.7° |
| C16 | N17 | C09 | C08 | 179.2° | 180.0° |
| C16 | N17 | C09 | S10 | 0.7° | 0.3° |
| N17 | C16 | C11 | S10 | 0.4° | 0.1° |
| N17 | C16 | C11 | C12 | 179.7° | 179.9° |
| N17 | C16 | C15 | H13 | 0.0° | 0.3° |
| C16 | N17 | C18 | H14 | 180.0° | 90.0° |
| C16 | N17 | C18 | H15 | 60.0° | 150.0° |
| C16 | N17 | C18 | H16 | 60.0° | 30.0° |
| N17 | C09 | C08 | S10 | 178.1° | 179.7° |
| N17 | C09 | C08 | C07 | 164.3° | 90.3° |
| C09 | N17 | C16 | C11 | 0.8° | 0.1° |
| N17 | C09 | S10 | C11 | 0.4° | 0.3° |
| N17 | C09 | C08 | H8 | 73.7° | 29.7° |
| N17 | C09 | C08 | H9 | 42.2° | 149.7° |
| C09 | N17 | C18 | H14 | 0.7° | 90.0° |
| C09 | N17 | C18 | H15 | 120.7° | 30.1° |
| C09 | N17 | C18 | H16 | 119.3° | 150.0° |
| C09 | C08 | C07 | H8 | 122.0° | 120.0° |
| C09 | C08 | C07 | H9 | 122.1° | 120.0° |
| C09 | C08 | C07 | C06 | 2.0° | 125.0° |
| C08 | C09 | S10 | C11 | 178.9° | 180.0° |
| C09 | C08 | C07 | H7 | 178.0° | 55.0° |
| C09 | C08 | H8 | H9 | 113.1° | 120.0° |
| C07 | C08 | C09 | S10 | 17.6° | 90.0° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 170.7° | 180.0° |
| C08 | C07 | C06 | H6 | 9.3° | 0.1° |
| C07 | C08 | H8 | H9 | 113.1° | 120.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C13 | C14 | C15 | H13 | 179.5° | 180.0° |
| C16 | C11 | S10 | C09 | 0.1° | 0.2° |
| C16 | C11 | C12 | C13 | 0.0° | 0.2° |
| C16 | C11 | S10 | C12 | 179.9° | 179.8° |
| C16 | C11 | C12 | H10 | 180.0° | 179.8° |
| C11 | C16 | C15 | H13 | 179.8° | 179.8° |
| C09 | S10 | C11 | C12 | 179.8° | 180.0° |
| S10 | C09 | C08 | H8 | 104.5° | 150.0° |
| S10 | C09 | C08 | H9 | 139.6° | 30.0° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | C19 | 20.1° | 180.0° |
| C07 | C06 | C05 | C04 | 161.0° | 0.0° |
| C06 | C07 | C08 | H8 | 124.0° | 115.0° |
| C06 | C07 | C08 | H9 | 120.1° | 5.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C20 | C19 | C05 | 179.9° | 179.9° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H19 | 179.9° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C21 | C22 | C23 | H20 | 179.8° | 180.0° |
| C20 | C19 | C05 | C06 | 0.6° | 0.0° |
| C20 | C19 | C05 | C24 | 180.0° | 179.9° |
| C20 | C19 | C05 | C04 | 179.5° | 180.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.0° |
| C20 | C19 | C24 | N02 | 180.0° | 179.7° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C13 | C12 | C11 | S10 | 179.9° | 179.9° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.4° | 180.0° |
| S10 | C11 | C12 | H10 | 0.1° | 0.0° |
| C11 | C12 | C13 | H11 | 179.6° | 179.9° |
| C06 | C05 | C19 | C04 | 178.9° | 180.0° |
| C06 | C05 | C19 | C24 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C06 | C05 | C04 | H5 | 0.4° | 0.0° |
| C05 | C06 | C07 | H7 | 9.3° | 0.0° |
| C22 | C23 | C24 | C19 | 0.3° | 0.0° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | N02 | 179.9° | 179.7° |
| C23 | C22 | C21 | H18 | 179.9° | 180.0° |
| C05 | C19 | C24 | C23 | 179.8° | 180.0° |
| C05 | C19 | C24 | N02 | 0.0° | 0.2° |
| C19 | C05 | C04 | C03 | 0.6° | 0.1° |
| C19 | C05 | C04 | H5 | 179.4° | 180.0° |
| C19 | C05 | C06 | H6 | 159.9° | 0.1° |
| C05 | C19 | C20 | H17 | 0.1° | 0.1° |
| C24 | C19 | C05 | C04 | 0.5° | 0.1° |
| C19 | C24 | C23 | N02 | 179.8° | 179.7° |
| C19 | C24 | N02 | C03 | 0.4° | 0.5° |
| C19 | C24 | N02 | C01 | 179.6° | 180.0° |
| C24 | C19 | C20 | H17 | 179.9° | 179.9° |
| C19 | C24 | C23 | H20 | 179.7° | 179.9° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | N02 | 0.2° | 0.2° |
| C05 | C04 | C03 | H4 | 179.8° | 180.0° |
| C04 | C05 | C06 | H6 | 19.0° | 179.9° |
| C23 | C24 | N02 | C03 | 179.8° | 179.8° |
| C23 | C24 | N02 | C01 | 0.2° | 0.2° |
| C24 | C23 | C22 | H19 | 179.7° | 180.0° |
| C24 | N02 | C03 | C04 | 0.3° | 0.5° |
| C24 | N02 | C03 | C01 | 180.0° | 179.5° |
| C24 | N02 | C01 | H1 | 180.0° | 90.0° |
| C24 | N02 | C01 | H2 | 60.0° | 150.0° |
| C24 | N02 | C01 | H3 | 60.0° | 30.0° |
| C24 | N02 | C03 | H4 | 179.7° | 179.8° |
| N02 | C24 | C23 | H20 | 0.1° | 0.3° |
| C04 | C03 | N02 | H4 | 180.0° | 179.7° |
| C04 | C03 | N02 | C01 | 179.7° | 180.0° |
| C03 | N02 | C01 | H1 | 0.0° | 90.5° |
| C03 | N02 | C01 | H2 | 120.0° | 29.5° |
| C03 | N02 | C01 | H3 | 120.1° | 149.5° |
| N02 | C03 | C04 | H5 | 179.8° | 179.8° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 0.3° | 0.2° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H4 | C03 | C04 | H5 | 0.2° | 0.0° |
| H6 | C06 | C07 | H7 | 170.8° | 179.9° |
| H7 | C07 | C08 | H8 | 56.0° | 65.0° |
| H7 | C07 | C08 | H9 | 59.9° | 175.0° |
| H10 | C12 | C13 | H11 | 0.4° | 0.1° |
| H11 | C13 | C14 | H12 | 0.6° | 0.1° |
| H12 | C14 | C15 | H13 | 0.5° | 0.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C20 | C21 | H18 | 0.0° | 0.0° |
| H18 | C21 | C22 | H19 | 0.1° | 0.0° |
| H19 | C22 | C23 | H20 | 0.2° | 0.0° |
