1EP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C5 | sing | 1.53Å | 1.54Å | |
| C21 | C18 | sing | 1.53Å | 1.54Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | C2 | sing | 1.34Å | 1.35Å | |
| C5 | C6 | sing | 1.52Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C2 | doub | 1.22Å | 1.21Å | |
| C18 | C15 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.34Å | 1.39Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | O7 | doub | 1.21Å | 1.22Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C10 | 111.4° | 109.5° |
| C9 | C8 | C5 | 114.4° | 109.4° |
| C9 | C8 | H3 | 106.0° | 109.4° |
| C8 | C9 | H4 | 109.5° | 109.4° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.4° |
| C10 | C8 | C5 | 112.3° | 109.5° |
| C10 | C8 | H3 | 106.2° | 109.5° |
| C8 | C10 | H7 | 109.5° | 109.4° |
| C8 | C10 | H8 | 109.5° | 109.5° |
| C8 | C10 | H9 | 109.5° | 109.5° |
| C8 | C5 | N4 | 109.8° | 110.6° |
| C8 | C5 | C6 | 115.6° | 110.4° |
| C8 | C5 | H2 | 109.7° | 110.7° |
| C5 | C8 | H3 | 105.9° | 109.4° |
| C21 | C18 | C19 | 106.6° | 109.4° |
| C21 | C18 | C15 | 113.4° | 109.5° |
| C21 | C18 | C20 | 106.8° | 109.5° |
| C18 | C21 | H22 | 109.5° | 109.5° |
| C18 | C21 | H23 | 109.5° | 109.5° |
| C18 | C21 | H24 | 109.4° | 109.4° |
| C5 | N4 | C2 | 113.6° | 106.6° |
| N4 | C5 | C6 | 100.4° | 103.6° |
| C5 | N4 | H1 | 123.2° | 126.6° |
| N4 | C5 | H2 | 111.0° | 110.6° |
| N4 | C2 | O3 | 126.5° | 123.7° |
| N4 | C2 | N1 | 107.1° | 112.5° |
| C2 | N4 | H1 | 123.2° | 126.8° |
| C5 | C6 | N1 | 107.0° | 105.7° |
| C5 | C6 | O7 | 128.1° | 127.2° |
| C6 | C5 | H2 | 110.0° | 110.8° |
| C19 | C18 | C15 | 110.9° | 109.4° |
| C19 | C18 | C20 | 109.7° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C14 | C13 | C12 | 121.0° | 120.0° |
| C14 | C13 | H12 | 119.5° | 120.0° |
| C13 | C14 | H13 | 119.4° | 120.0° |
| C14 | C15 | C18 | 121.9° | 120.0° |
| C14 | C15 | C16 | 117.6° | 120.0° |
| C15 | C14 | H13 | 119.4° | 120.0° |
| O3 | C2 | N1 | 126.4° | 123.8° |
| C15 | C18 | C20 | 109.3° | 109.5° |
| C18 | C15 | C16 | 120.5° | 120.0° |
| C18 | C20 | H19 | 109.5° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H21 | 109.4° | 109.5° |
| C2 | N1 | C6 | 111.6° | 111.7° |
| C2 | N1 | C11 | 124.4° | 124.1° |
| C13 | C12 | C11 | 121.2° | 120.0° |
| C13 | C12 | C17 | 118.1° | 120.0° |
| C12 | C13 | H12 | 119.5° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C15 | C16 | H14 | 119.4° | 120.0° |
| N1 | C6 | O7 | 124.8° | 127.2° |
| C6 | N1 | C11 | 124.0° | 124.2° |
| N1 | C11 | C12 | 113.6° | 109.4° |
| N1 | C11 | H10 | 108.4° | 109.4° |
| N1 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | C17 | 120.7° | 120.0° |
| C12 | C11 | H10 | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C12 | C17 | C16 | 121.0° | 120.0° |
| C12 | C17 | H15 | 119.5° | 120.0° |
| C17 | C16 | H14 | 119.4° | 120.0° |
| C16 | C17 | H15 | 119.5° | 120.0° |
| H4 | C9 | H5 | 109.4° | 109.6° |
| H4 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.4° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H22 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C10 | C5 | 129.8° | 120.0° |
| C9 | C8 | C10 | H3 | 114.9° | 120.0° |
| C9 | C8 | C5 | H3 | 116.3° | 119.9° |
| C9 | C8 | C5 | N4 | 75.1° | 178.5° |
| C9 | C8 | C5 | C6 | 37.6° | 64.4° |
| C9 | C8 | C5 | H2 | 162.7° | 58.6° |
| C8 | C9 | H4 | H5 | 120.0° | 120.0° |
| C8 | C9 | H4 | H6 | 120.0° | 119.9° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C9 | C8 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C10 | H8 | 60.0° | 60.0° |
| C9 | C8 | C10 | H9 | 60.0° | 60.0° |
| C10 | C8 | C5 | H3 | 115.5° | 120.0° |
| C10 | C8 | C5 | N4 | 156.6° | 61.5° |
| C10 | C8 | C5 | C6 | 90.6° | 175.5° |
| C10 | C8 | C5 | H2 | 34.4° | 61.4° |
| C10 | C8 | C9 | H4 | 180.0° | 59.9° |
| C10 | C8 | C9 | H5 | 60.0° | 180.0° |
| C10 | C8 | C9 | H6 | 60.0° | 60.0° |
| C8 | C10 | H7 | H8 | 120.0° | 120.0° |
| C8 | C10 | H7 | H9 | 120.0° | 120.0° |
| C8 | C10 | H8 | H9 | 120.0° | 120.0° |
| C8 | C5 | N4 | C6 | 122.3° | 118.3° |
| C8 | C5 | N4 | H2 | 121.5° | 123.0° |
| C8 | C5 | N4 | C2 | 119.1° | 118.5° |
| C8 | C5 | C6 | H2 | 124.9° | 123.0° |
| C8 | C5 | C6 | N1 | 114.0° | 118.7° |
| C8 | C5 | C6 | O7 | 69.6° | 61.6° |
| C8 | C5 | N4 | H1 | 61.0° | 61.7° |
| C5 | C8 | C9 | H4 | 51.3° | 180.0° |
| C5 | C8 | C9 | H5 | 68.7° | 60.0° |
| C5 | C8 | C9 | H6 | 171.3° | 60.0° |
| C5 | C8 | C10 | H7 | 50.2° | 60.0° |
| C5 | C8 | C10 | H8 | 170.2° | 180.0° |
| C5 | C8 | C10 | H9 | 69.8° | 60.0° |
| C21 | C18 | C19 | C15 | 123.8° | 120.0° |
| C21 | C18 | C19 | C20 | 115.3° | 120.0° |
| C21 | C18 | C15 | C14 | 1.2° | 180.0° |
| C21 | C18 | C15 | C20 | 119.1° | 120.1° |
| C21 | C18 | C15 | C16 | 178.3° | 0.1° |
| C21 | C18 | C19 | H16 | 180.0° | 180.0° |
| C21 | C18 | C19 | H17 | 60.0° | 60.0° |
| C21 | C18 | C19 | H18 | 60.0° | 60.0° |
| C21 | C18 | C20 | H19 | 180.0° | 60.1° |
| C21 | C18 | C20 | H20 | 60.0° | 60.0° |
| C21 | C18 | C20 | H21 | 60.0° | 180.0° |
| C18 | C21 | H22 | H23 | 120.0° | 120.0° |
| C18 | C21 | H22 | H24 | 120.0° | 119.9° |
| C18 | C21 | H23 | H24 | 120.0° | 120.0° |
| C5 | N4 | C2 | H1 | 180.0° | 179.8° |
| N4 | C5 | C6 | H2 | 117.0° | 118.6° |
| C5 | N4 | C2 | O3 | 178.0° | 180.0° |
| C5 | N4 | C2 | N1 | 1.1° | 0.0° |
| N4 | C5 | C6 | N1 | 4.1° | 0.3° |
| N4 | C5 | C6 | O7 | 172.4° | 180.0° |
| N4 | C5 | C8 | H3 | 41.2° | 58.6° |
| C2 | N4 | C5 | C6 | 3.2° | 0.2° |
| N4 | C2 | O3 | N1 | 178.9° | 180.0° |
| N4 | C2 | N1 | C6 | 1.9° | 0.2° |
| N4 | C2 | N1 | C11 | 178.6° | 179.9° |
| C2 | N4 | C5 | H2 | 119.4° | 118.5° |
| C5 | C6 | N1 | C2 | 3.9° | 0.3° |
| C5 | C6 | N1 | O7 | 176.6° | 179.7° |
| C5 | C6 | N1 | C11 | 176.6° | 179.9° |
| C6 | C5 | N4 | H1 | 176.8° | 180.0° |
| C6 | C5 | C8 | H3 | 153.9° | 55.5° |
| C19 | C18 | C15 | C14 | 121.1° | 60.0° |
| C19 | C18 | C15 | C20 | 121.1° | 120.0° |
| C19 | C18 | C15 | C16 | 61.8° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| C19 | C18 | C20 | H19 | 64.8° | 180.0° |
| C19 | C18 | C20 | H20 | 175.2° | 60.0° |
| C19 | C18 | C20 | H21 | 55.2° | 60.0° |
| C19 | C18 | C21 | H22 | 180.0° | 60.0° |
| C19 | C18 | C21 | H23 | 60.0° | 60.0° |
| C19 | C18 | C21 | H24 | 60.0° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C18 | 176.0° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C14 | C13 | C12 | C11 | 177.7° | 180.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.3° |
| C14 | C15 | C18 | C16 | 177.1° | 179.9° |
| C14 | C15 | C18 | C20 | 117.8° | 59.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.1° |
| C15 | C14 | C13 | H12 | 179.6° | 180.0° |
| C14 | C15 | C16 | H14 | 179.2° | 180.0° |
| O3 | C2 | N1 | C6 | 179.0° | 179.8° |
| O3 | C2 | N1 | C11 | 0.4° | 0.1° |
| O3 | C2 | N4 | H1 | 2.1° | 0.2° |
| C18 | C15 | C16 | C17 | 176.4° | 179.8° |
| C18 | C15 | C14 | H13 | 3.9° | 0.1° |
| C18 | C15 | C16 | H14 | 3.6° | 0.1° |
| C15 | C18 | C19 | H16 | 56.2° | 60.0° |
| C15 | C18 | C19 | H17 | 176.2° | 180.0° |
| C15 | C18 | C19 | H18 | 63.8° | 60.0° |
| C15 | C18 | C20 | H19 | 57.0° | 60.0° |
| C15 | C18 | C20 | H20 | 63.0° | 179.9° |
| C15 | C18 | C20 | H21 | 177.0° | 59.9° |
| C15 | C18 | C21 | H22 | 57.7° | 59.9° |
| C15 | C18 | C21 | H23 | 62.3° | 180.0° |
| C15 | C18 | C21 | H24 | 177.7° | 60.0° |
| C20 | C18 | C15 | C16 | 59.3° | 120.0° |
| C20 | C18 | C19 | H16 | 64.7° | 60.0° |
| C20 | C18 | C19 | H17 | 55.3° | 60.0° |
| C20 | C18 | C19 | H18 | 175.4° | 180.0° |
| C18 | C20 | H19 | H20 | 120.0° | 120.0° |
| C18 | C20 | H19 | H21 | 120.0° | 120.0° |
| C18 | C20 | H20 | H21 | 120.0° | 120.0° |
| C20 | C18 | C21 | H22 | 62.7° | 180.0° |
| C20 | C18 | C21 | H23 | 177.3° | 60.0° |
| C20 | C18 | C21 | H24 | 57.3° | 60.0° |
| C2 | N1 | C6 | C11 | 179.5° | 179.7° |
| C2 | N1 | C6 | O7 | 172.7° | 180.0° |
| C2 | N1 | C11 | C12 | 64.9° | 90.1° |
| N1 | C2 | N4 | H1 | 178.9° | 179.8° |
| C2 | N1 | C11 | H10 | 55.7° | 150.0° |
| C2 | N1 | C11 | H11 | 174.5° | 30.0° |
| C13 | C12 | C11 | N1 | 39.7° | 89.8° |
| C13 | C12 | C11 | C17 | 178.3° | 179.7° |
| C13 | C12 | C17 | C16 | 1.0° | 0.5° |
| C13 | C12 | C11 | H10 | 160.3° | 150.3° |
| C13 | C12 | C11 | H11 | 80.9° | 30.3° |
| C12 | C13 | C14 | H13 | 179.6° | 179.9° |
| C13 | C12 | C17 | H15 | 179.0° | 179.7° |
| C15 | C16 | C17 | C12 | 0.3° | 0.4° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | H13 | 178.9° | 180.0° |
| C15 | C16 | C17 | H15 | 179.7° | 179.8° |
| C6 | N1 | C11 | C12 | 115.7° | 90.3° |
| N1 | C6 | C5 | H2 | 121.1° | 118.3° |
| C6 | N1 | C11 | H10 | 123.7° | 29.7° |
| C6 | N1 | C11 | H11 | 4.9° | 149.7° |
| O7 | C6 | N1 | C11 | 6.7° | 0.2° |
| O7 | C6 | C5 | H2 | 55.4° | 61.4° |
| N1 | C11 | C12 | H10 | 120.6° | 119.9° |
| N1 | C11 | C12 | H11 | 120.6° | 120.0° |
| N1 | C11 | C12 | C17 | 142.0° | 90.0° |
| N1 | C11 | H10 | H11 | 118.2° | 120.0° |
| C11 | C12 | C17 | C16 | 177.4° | 179.8° |
| C12 | C11 | H10 | H11 | 118.1° | 120.0° |
| C11 | C12 | C13 | H12 | 2.3° | 0.0° |
| C11 | C12 | C17 | H15 | 2.6° | 0.1° |
| C12 | C17 | C16 | H15 | 180.0° | 179.8° |
| C17 | C12 | C11 | H10 | 21.4° | 30.0° |
| C17 | C12 | C11 | H11 | 97.4° | 150.0° |
| C17 | C12 | C13 | H12 | 179.3° | 179.8° |
| C12 | C17 | C16 | H14 | 179.7° | 179.7° |
| H1 | N4 | C5 | H2 | 60.5° | 61.3° |
| H2 | C5 | C8 | H3 | 81.1° | 178.5° |
| H3 | C8 | C9 | H4 | 64.9° | 60.1° |
| H3 | C8 | C9 | H5 | 175.1° | 60.0° |
| H3 | C8 | C9 | H6 | 55.1° | 179.9° |
| H3 | C8 | C10 | H7 | 65.1° | 60.0° |
| H3 | C8 | C10 | H8 | 54.9° | 60.0° |
| H3 | C8 | C10 | H9 | 174.9° | 180.0° |
| H4 | C9 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H12 | C13 | C14 | H13 | 0.4° | 0.0° |
| H14 | C16 | C17 | H15 | 0.2° | 0.1° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C21 | H23 | H24 | 120.0° | 120.0° |
