EHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | sing | 1.47Å | 1.49Å | |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C20 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N6 | sing | 1.46Å | 1.48Å | |
| N6 | N7 | sing | 1.28Å | 1.38Å | |
| N6 | C4 | sing | 1.35Å | 1.38Å | |
| N7 | C8 | doub | 1.31Å | 1.30Å | |
| O5 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.41Å | 1.43Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C8 | C2 | sing | 1.41Å | 1.47Å | |
| C13 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N18 | C19 | 111.9° | 111.2° |
| N18 | C17 | C16 | 110.5° | 109.5° |
| N18 | C17 | H4 | 109.2° | 109.5° |
| N18 | C17 | H5 | 109.2° | 109.5° |
| C17 | N18 | H16 | 108.9° | 111.1° |
| N18 | C19 | C20 | 110.5° | 109.5° |
| C19 | N18 | H16 | 108.8° | 111.0° |
| N18 | C19 | H18 | 109.2° | 109.4° |
| N18 | C19 | H19 | 109.2° | 109.4° |
| C17 | C16 | C15 | 110.4° | 109.3° |
| C16 | C17 | H4 | 109.2° | 109.4° |
| C16 | C17 | H5 | 109.2° | 109.4° |
| C17 | C16 | H14 | 109.2° | 109.5° |
| C17 | C16 | H15 | 109.3° | 109.5° |
| C19 | C20 | C15 | 110.5° | 109.3° |
| C19 | C20 | H6 | 109.2° | 109.5° |
| C19 | C20 | H7 | 109.2° | 109.6° |
| C20 | C19 | H18 | 109.2° | 109.5° |
| C20 | C19 | H19 | 109.2° | 109.5° |
| C16 | C15 | C20 | 111.1° | 109.2° |
| C16 | C15 | N6 | 110.6° | 109.5° |
| C16 | C15 | H3 | 108.0° | 109.5° |
| C15 | C16 | H14 | 109.3° | 109.5° |
| C15 | C16 | H15 | 109.2° | 109.5° |
| C20 | C15 | N6 | 110.4° | 109.5° |
| C20 | C15 | H3 | 108.0° | 109.6° |
| C15 | C20 | H6 | 109.2° | 109.5° |
| C15 | C20 | H7 | 109.2° | 109.5° |
| C15 | N6 | N7 | 114.3° | 119.1° |
| C15 | N6 | C4 | 122.3° | 119.1° |
| N6 | C15 | H3 | 108.6° | 109.5° |
| N7 | N6 | C4 | 123.2° | 121.8° |
| N6 | N7 | C8 | 120.0° | 122.3° |
| N6 | C4 | O5 | 120.0° | 120.3° |
| N6 | C4 | C3 | 115.6° | 119.5° |
| N7 | C8 | C9 | 114.7° | 119.8° |
| N7 | C8 | C2 | 121.9° | 120.3° |
| O5 | C4 | C3 | 124.4° | 120.2° |
| C4 | C3 | C2 | 122.8° | 117.9° |
| C4 | C3 | H11 | 118.6° | 121.0° |
| C13 | C14 | C9 | 118.8° | 119.0° |
| C14 | C13 | N12 | 123.6° | 120.8° |
| C14 | C13 | H2 | 118.2° | 119.6° |
| C13 | C14 | H13 | 120.6° | 120.5° |
| C14 | C9 | C8 | 120.1° | 120.9° |
| C14 | C9 | C10 | 118.1° | 118.2° |
| C9 | C14 | H13 | 120.6° | 120.5° |
| C9 | C8 | C2 | 123.4° | 119.9° |
| C8 | C9 | C10 | 121.5° | 120.9° |
| C8 | C2 | C3 | 116.5° | 118.2° |
| C8 | C2 | C1 | 123.0° | 120.9° |
| C13 | N12 | C11 | 117.0° | 122.0° |
| N12 | C13 | H2 | 118.2° | 119.6° |
| C9 | C10 | C11 | 118.7° | 119.0° |
| C9 | C10 | H1 | 120.6° | 120.5° |
| N12 | C11 | C10 | 123.6° | 120.9° |
| N12 | C11 | H12 | 118.2° | 119.6° |
| C11 | C10 | H1 | 120.6° | 120.5° |
| C10 | C11 | H12 | 118.2° | 119.5° |
| C3 | C2 | C1 | 120.4° | 120.9° |
| C2 | C3 | H11 | 118.6° | 121.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.6° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N18 | C19 | H16 | 120.3° | 124.2° |
| N18 | C17 | C16 | H4 | 120.2° | 120.1° |
| N18 | C17 | C16 | H5 | 120.1° | 120.0° |
| C17 | N18 | C19 | C20 | 58.5° | 61.8° |
| N18 | C17 | C16 | C15 | 56.2° | 59.2° |
| N18 | C17 | H4 | H5 | 119.5° | 120.1° |
| N18 | C17 | C16 | H14 | 176.4° | 60.7° |
| N18 | C17 | C16 | H15 | 63.9° | 179.1° |
| C17 | N18 | C19 | H18 | 178.6° | 58.2° |
| C17 | N18 | C19 | H19 | 61.7° | 178.2° |
| C19 | N18 | C17 | C16 | 58.7° | 61.8° |
| N18 | C19 | C20 | H18 | 120.2° | 120.0° |
| N18 | C19 | C20 | H19 | 120.1° | 120.0° |
| N18 | C19 | C20 | C15 | 56.0° | 59.2° |
| C19 | N18 | C17 | H4 | 61.5° | 178.2° |
| C19 | N18 | C17 | H5 | 178.8° | 58.1° |
| N18 | C19 | C20 | H6 | 64.2° | 179.2° |
| N18 | C19 | C20 | H7 | 176.1° | 60.8° |
| N18 | C19 | H18 | H19 | 119.6° | 119.9° |
| C17 | C16 | C15 | H14 | 120.1° | 119.9° |
| C17 | C16 | C15 | H15 | 120.1° | 120.0° |
| C17 | C16 | C15 | C20 | 55.0° | 57.6° |
| C17 | C16 | C15 | N6 | 177.9° | 177.6° |
| C17 | C16 | C15 | H3 | 63.3° | 62.3° |
| C16 | C17 | H4 | H5 | 119.5° | 119.9° |
| C17 | C16 | H14 | H15 | 119.6° | 120.2° |
| C16 | C17 | N18 | H16 | 61.7° | 62.4° |
| C19 | C20 | C15 | C16 | 54.9° | 57.6° |
| C19 | C20 | C15 | H6 | 120.1° | 119.9° |
| C19 | C20 | C15 | H7 | 120.1° | 120.0° |
| C19 | C20 | C15 | N6 | 178.0° | 177.6° |
| C19 | C20 | C15 | H3 | 63.4° | 62.3° |
| C19 | C20 | H6 | H7 | 119.5° | 120.1° |
| C20 | C19 | N18 | H16 | 61.9° | 62.4° |
| C20 | C19 | H18 | H19 | 119.5° | 120.0° |
| C16 | C15 | C20 | N6 | 123.1° | 119.9° |
| C16 | C15 | C20 | H3 | 118.3° | 119.9° |
| C16 | C15 | N6 | H3 | 118.4° | 120.1° |
| C16 | C15 | N6 | N7 | 53.9° | 59.9° |
| C16 | C15 | N6 | C4 | 129.6° | 120.1° |
| C15 | C16 | C17 | H4 | 63.9° | 179.2° |
| C15 | C16 | C17 | H5 | 176.4° | 60.8° |
| C16 | C15 | C20 | H6 | 65.2° | 177.6° |
| C16 | C15 | C20 | H7 | 175.0° | 62.4° |
| C15 | C16 | H14 | H15 | 119.6° | 120.0° |
| C20 | C15 | N6 | H3 | 118.2° | 120.2° |
| C20 | C15 | N6 | N7 | 69.5° | 59.8° |
| C20 | C15 | N6 | C4 | 107.0° | 120.1° |
| C15 | C20 | H6 | H7 | 119.6° | 120.1° |
| C20 | C15 | C16 | H14 | 175.1° | 62.3° |
| C20 | C15 | C16 | H15 | 65.1° | 177.6° |
| C15 | C20 | C19 | H18 | 176.1° | 60.8° |
| C15 | C20 | C19 | H19 | 64.2° | 179.2° |
| C15 | N6 | N7 | C4 | 176.5° | 180.0° |
| C15 | N6 | N7 | C8 | 177.7° | 179.9° |
| C15 | N6 | C4 | O5 | 4.7° | 0.3° |
| C15 | N6 | C4 | C3 | 176.8° | 179.9° |
| N6 | C15 | C20 | H6 | 57.8° | 62.5° |
| N6 | C15 | C20 | H7 | 61.9° | 57.5° |
| N6 | C15 | C16 | H14 | 61.9° | 57.6° |
| N6 | C15 | C16 | H15 | 57.8° | 62.5° |
| N7 | N6 | C4 | O5 | 179.1° | 179.7° |
| N7 | N6 | C4 | C3 | 0.6° | 0.1° |
| N6 | N7 | C8 | C9 | 179.2° | 179.8° |
| N6 | N7 | C8 | C2 | 0.1° | 0.3° |
| N7 | N6 | C15 | H3 | 172.3° | 179.9° |
| C4 | N6 | N7 | C8 | 1.2° | 0.0° |
| N6 | C4 | O5 | C3 | 178.3° | 179.7° |
| N6 | C4 | C3 | C2 | 1.1° | 0.3° |
| C4 | N6 | C15 | H3 | 11.2° | 0.1° |
| N6 | C4 | C3 | H11 | 178.9° | 179.7° |
| N7 | C8 | C9 | C14 | 56.4° | 37.2° |
| N7 | C8 | C9 | C2 | 179.1° | 179.5° |
| N7 | C8 | C9 | C10 | 117.2° | 142.8° |
| N7 | C8 | C2 | C3 | 1.5° | 0.5° |
| N7 | C8 | C2 | C1 | 177.1° | 179.5° |
| O5 | C4 | C3 | C2 | 177.2° | 180.0° |
| O5 | C4 | C3 | H11 | 2.8° | 0.0° |
| C4 | C3 | C2 | C8 | 2.1° | 0.5° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 177.9° | 179.5° |
| C13 | C14 | C9 | H13 | 180.0° | 179.7° |
| C13 | C14 | C9 | C8 | 175.6° | 179.9° |
| C14 | C13 | N12 | H2 | 180.0° | 179.5° |
| C13 | C14 | C9 | C10 | 1.8° | 0.0° |
| C14 | C13 | N12 | C11 | 4.0° | 0.6° |
| C14 | C9 | C8 | C10 | 173.6° | 179.9° |
| C14 | C9 | C8 | C2 | 122.7° | 142.3° |
| C9 | C14 | C13 | N12 | 1.2° | 0.3° |
| C14 | C9 | C10 | C11 | 1.9° | 0.0° |
| C14 | C9 | C10 | H1 | 178.1° | 179.8° |
| C9 | C14 | C13 | H2 | 178.8° | 179.8° |
| C8 | C9 | C10 | C11 | 175.6° | 179.9° |
| C9 | C8 | C2 | C3 | 177.5° | 180.0° |
| C9 | C8 | C2 | C1 | 1.9° | 0.0° |
| C8 | C9 | C10 | H1 | 4.5° | 0.3° |
| C8 | C9 | C14 | H13 | 4.5° | 0.4° |
| C2 | C8 | C9 | C10 | 63.7° | 37.7° |
| C8 | C2 | C3 | C1 | 175.7° | 180.0° |
| C8 | C2 | C1 | H8 | 180.0° | 84.9° |
| C8 | C2 | C1 | H9 | 60.0° | 155.1° |
| C8 | C2 | C1 | H10 | 60.0° | 35.1° |
| C8 | C2 | C3 | H11 | 177.9° | 179.5° |
| C13 | N12 | C11 | C10 | 3.9° | 0.6° |
| C13 | N12 | C11 | H12 | 176.2° | 179.4° |
| N12 | C13 | C14 | H13 | 178.8° | 180.0° |
| C9 | C10 | C11 | N12 | 1.0° | 0.3° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | H12 | 179.0° | 179.7° |
| C10 | C9 | C14 | H13 | 178.2° | 179.7° |
| N12 | C11 | C10 | H12 | 180.0° | 180.0° |
| N12 | C11 | C10 | H1 | 179.0° | 179.9° |
| C11 | N12 | C13 | H2 | 176.0° | 179.9° |
| C3 | C2 | C1 | H8 | 4.5° | 95.0° |
| C3 | C2 | C1 | H9 | 124.6° | 25.0° |
| C3 | C2 | C1 | H10 | 115.5° | 144.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C1 | C2 | C3 | H11 | 2.2° | 0.5° |
| H1 | C10 | C11 | H12 | 1.0° | 0.1° |
| H2 | C13 | C14 | H13 | 1.2° | 0.5° |
| H3 | C15 | C20 | H6 | 176.5° | 57.7° |
| H3 | C15 | C20 | H7 | 56.7° | 177.7° |
| H3 | C15 | C16 | H14 | 56.8° | 177.7° |
| H3 | C15 | C16 | H15 | 176.6° | 57.6° |
| H4 | C17 | C16 | H14 | 56.2° | 59.3° |
| H4 | C17 | C16 | H15 | 176.0° | 60.9° |
| H4 | C17 | N18 | H16 | 178.2° | 57.6° |
| H5 | C17 | C16 | H14 | 63.5° | 179.3° |
| H5 | C17 | C16 | H15 | 56.3° | 59.1° |
| H5 | C17 | N18 | H16 | 58.5° | 177.7° |
| H6 | C20 | C19 | H18 | 56.0° | 59.2° |
| H6 | C20 | C19 | H19 | 175.7° | 60.9° |
| H7 | C20 | C19 | H18 | 63.7° | 179.2° |
| H7 | C20 | C19 | H19 | 56.0° | 59.2° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H16 | N18 | C19 | H18 | 58.3° | 177.6° |
| H16 | N18 | C19 | H19 | 178.0° | 57.6° |
