E1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | sing | 1.31Å | 1.30Å | Aromatic |
| N23 | C17 | doub | 1.34Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| CL12 | C5 | sing | 1.74Å | 1.74Å | |
| C21 | C24 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.35Å | 1.35Å | |
| C25 | C26 | sing | 1.46Å | 1.46Å | |
| C18 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| O28 | C26 | doub | 1.22Å | 1.35Å | |
| C14 | O13 | sing | 1.36Å | 1.37Å | |
| C14 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | O27 | sing | 1.35Å | 1.22Å | |
| C20 | C29 | sing | 1.51Å | 1.51Å | |
| O13 | C2 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C31 | C29 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N11 | sing | 1.40Å | 1.41Å | |
| C9 | CL10 | sing | 1.74Å | 1.74Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| O27 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N23 | C17 | 121.8° | 121.8° |
| N23 | C22 | C21 | 120.8° | 121.5° |
| N23 | C22 | H10 | 119.6° | 119.2° |
| N23 | C17 | C16 | 119.6° | 120.8° |
| N23 | C17 | C18 | 121.6° | 120.2° |
| C17 | C16 | C15 | 120.7° | 119.9° |
| C16 | C17 | C18 | 118.8° | 119.1° |
| C17 | C16 | H7 | 119.7° | 120.0° |
| C16 | C15 | C14 | 121.7° | 121.1° |
| C16 | C15 | H6 | 119.1° | 119.4° |
| C15 | C16 | H7 | 119.6° | 120.1° |
| C22 | C21 | C24 | 118.1° | 120.3° |
| C22 | C21 | C20 | 120.3° | 119.4° |
| C21 | C22 | H10 | 119.6° | 119.3° |
| C17 | C18 | C20 | 117.6° | 119.2° |
| C17 | C18 | C19 | 119.1° | 119.7° |
| C15 | C14 | O13 | 114.7° | 119.6° |
| C15 | C14 | C19 | 119.9° | 120.7° |
| C14 | C15 | H6 | 119.2° | 119.5° |
| CL12 | C5 | C6 | 120.6° | 119.9° |
| CL12 | C5 | C4 | 119.1° | 119.9° |
| C24 | C21 | C20 | 121.6° | 120.3° |
| C21 | C24 | C25 | 118.6° | 120.0° |
| C21 | C24 | H11 | 120.7° | 120.0° |
| C21 | C20 | C18 | 117.8° | 117.9° |
| C21 | C20 | C29 | 120.9° | 121.1° |
| C24 | C25 | C26 | 121.2° | 120.0° |
| C25 | C24 | H11 | 120.7° | 120.0° |
| C24 | C25 | H12 | 119.4° | 120.0° |
| C25 | C26 | O28 | 119.3° | 120.1° |
| C25 | C26 | O27 | 120.5° | 120.0° |
| C26 | C25 | H12 | 119.4° | 120.0° |
| C20 | C18 | C19 | 123.3° | 121.1° |
| C18 | C20 | C29 | 121.3° | 121.0° |
| C18 | C19 | C14 | 119.9° | 119.6° |
| C18 | C19 | H8 | 120.1° | 120.2° |
| O28 | C26 | O27 | 120.2° | 120.0° |
| O13 | C14 | C19 | 125.4° | 119.6° |
| C14 | O13 | C2 | 123.4° | 117.0° |
| C14 | C19 | H8 | 120.1° | 120.2° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | C4 | 120.3° | 120.2° |
| C5 | C6 | H1 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C7 | C6 | H1 | 119.8° | 119.9° |
| C6 | C7 | H2 | 120.0° | 120.1° |
| C5 | C4 | C2 | 120.7° | 120.0° |
| C5 | C4 | C9 | 119.4° | 120.0° |
| C26 | O27 | H20 | 109.5° | 114.1° |
| C20 | C29 | C31 | 115.9° | 117.5° |
| C20 | C29 | C30 | 119.1° | 117.5° |
| C20 | C29 | H13 | 116.9° | 115.5° |
| O13 | C2 | C4 | 110.7° | 109.5° |
| O13 | C2 | C1 | 108.0° | 109.5° |
| O13 | C2 | H9 | 110.4° | 109.4° |
| C7 | C8 | C9 | 119.2° | 119.9° |
| C7 | C8 | N11 | 119.3° | 120.1° |
| C8 | C7 | H2 | 120.0° | 120.0° |
| C2 | C4 | C9 | 120.0° | 120.0° |
| C4 | C2 | C1 | 109.4° | 109.5° |
| C4 | C2 | H9 | 109.2° | 109.5° |
| C4 | C9 | C8 | 120.8° | 119.9° |
| C4 | C9 | CL10 | 117.7° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.0° | 109.5° |
| C29 | C31 | C30 | 60.1° | 60.0° |
| C31 | C29 | C30 | 59.8° | 60.0° |
| C31 | C29 | H13 | 116.5° | 117.5° |
| C29 | C31 | H16 | 120.0° | 117.5° |
| C29 | C31 | H17 | 120.0° | 117.5° |
| C31 | C30 | C29 | 60.0° | 60.0° |
| C31 | C30 | H14 | 120.0° | 117.5° |
| C31 | C30 | H15 | 120.0° | 117.5° |
| C30 | C31 | H16 | 119.9° | 117.5° |
| C30 | C31 | H17 | 120.0° | 117.5° |
| C30 | C29 | H13 | 116.5° | 117.5° |
| C29 | C30 | H14 | 120.0° | 117.5° |
| C29 | C30 | H15 | 120.0° | 117.5° |
| C9 | C8 | N11 | 121.5° | 120.0° |
| C8 | C9 | CL10 | 121.6° | 120.1° |
| C8 | N11 | H18 | 109.5° | 119.9° |
| C8 | N11 | H19 | 109.5° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.5° | 115.5° |
| H16 | C31 | H17 | 109.5° | 115.6° |
| H18 | N11 | H19 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N23 | C17 | C16 | 179.4° | 180.0° |
| N23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | N23 | C17 | C18 | 0.7° | 0.1° |
| N23 | C22 | C21 | C24 | 179.8° | 180.0° |
| N23 | C22 | C21 | C20 | 0.1° | 0.0° |
| N23 | C17 | C16 | C18 | 179.9° | 179.9° |
| N23 | C17 | C16 | C15 | 179.3° | 180.0° |
| C17 | N23 | C22 | C21 | 0.8° | 0.1° |
| N23 | C17 | C18 | C20 | 0.1° | 0.1° |
| N23 | C17 | C18 | C19 | 180.0° | 179.8° |
| N23 | C17 | C16 | H7 | 0.7° | 0.1° |
| C17 | N23 | C22 | H10 | 179.2° | 179.9° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C16 | C17 | C18 | C20 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.4° |
| C17 | C16 | C15 | H6 | 179.1° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.1° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | O13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.4° | 0.3° |
| C22 | C21 | C24 | C20 | 179.7° | 179.9° |
| C22 | C21 | C24 | C25 | 25.3° | 5.2° |
| C22 | C21 | C20 | C18 | 0.6° | 0.0° |
| C22 | C21 | C20 | C29 | 179.7° | 180.0° |
| C22 | C21 | C24 | H11 | 154.7° | 174.8° |
| C17 | C18 | C20 | C21 | 0.7° | 0.0° |
| C17 | C18 | C20 | C19 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 0.5° | 0.6° |
| C17 | C18 | C20 | C29 | 179.8° | 179.9° |
| C18 | C17 | C16 | H7 | 179.2° | 180.0° |
| C17 | C18 | C19 | H8 | 179.6° | 179.7° |
| C15 | C14 | C19 | C18 | 0.3° | 0.6° |
| C15 | C14 | O13 | C19 | 179.6° | 179.8° |
| C15 | C14 | O13 | C2 | 176.1° | 5.3° |
| C14 | C15 | C16 | H7 | 179.1° | 180.0° |
| C15 | C14 | C19 | H8 | 179.7° | 179.7° |
| CL12 | C5 | C6 | C4 | 179.8° | 179.9° |
| CL12 | C5 | C6 | C7 | 179.9° | 179.9° |
| CL12 | C5 | C4 | C2 | 0.0° | 0.1° |
| CL12 | C5 | C4 | C9 | 179.9° | 179.8° |
| CL12 | C5 | C6 | H1 | 0.1° | 0.0° |
| C21 | C24 | C25 | H11 | 180.0° | 180.0° |
| C21 | C24 | C25 | C26 | 179.4° | 179.9° |
| C24 | C21 | C20 | C18 | 179.1° | 180.0° |
| C24 | C21 | C20 | C29 | 0.0° | 0.1° |
| C24 | C21 | C22 | H10 | 0.2° | 0.0° |
| C21 | C24 | C25 | H12 | 0.6° | 0.0° |
| C20 | C21 | C24 | C25 | 154.4° | 174.7° |
| C21 | C20 | C18 | C29 | 179.1° | 179.9° |
| C21 | C20 | C18 | C19 | 179.4° | 179.7° |
| C21 | C20 | C29 | C31 | 56.7° | 130.4° |
| C21 | C20 | C29 | C30 | 125.0° | 61.8° |
| C20 | C21 | C22 | H10 | 179.9° | 180.0° |
| C20 | C21 | C24 | H11 | 25.6° | 5.3° |
| C21 | C20 | C29 | H13 | 86.4° | 83.9° |
| C24 | C25 | C26 | H12 | 180.0° | 179.9° |
| C24 | C25 | C26 | O28 | 180.0° | 0.1° |
| C24 | C25 | C26 | O27 | 0.5° | 180.0° |
| C25 | C26 | O28 | O27 | 179.5° | 179.9° |
| C26 | C25 | C24 | H11 | 0.6° | 0.0° |
| C25 | C26 | O27 | H20 | 179.5° | 180.0° |
| C20 | C18 | C19 | C14 | 179.6° | 179.7° |
| C18 | C20 | C29 | C31 | 124.1° | 49.5° |
| C18 | C20 | C29 | C30 | 55.8° | 118.1° |
| C20 | C18 | C19 | H8 | 0.4° | 0.0° |
| C18 | C20 | C29 | H13 | 92.7° | 96.2° |
| C18 | C19 | C14 | O13 | 179.3° | 179.7° |
| C18 | C19 | C14 | H8 | 180.0° | 179.7° |
| C19 | C18 | C20 | C29 | 0.2° | 0.2° |
| O28 | C26 | C25 | H12 | 0.0° | 180.0° |
| O28 | C26 | O27 | H20 | 0.0° | 0.0° |
| C14 | O13 | C2 | C4 | 66.9° | 147.3° |
| C14 | O13 | C2 | C1 | 173.3° | 92.7° |
| O13 | C14 | C15 | H6 | 0.0° | 0.1° |
| O13 | C14 | C19 | H8 | 0.7° | 0.0° |
| C14 | O13 | C2 | H9 | 54.2° | 27.3° |
| C19 | C14 | O13 | C2 | 4.2° | 174.4° |
| C19 | C14 | C15 | H6 | 179.6° | 179.7° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | C2 | 179.8° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.3° |
| C5 | C6 | C7 | H2 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C6 | C7 | C8 | N11 | 179.8° | 180.0° |
| C5 | C4 | C2 | O13 | 44.1° | 44.7° |
| C5 | C4 | C2 | C9 | 179.9° | 179.7° |
| C5 | C4 | C2 | C1 | 74.8° | 75.3° |
| C5 | C4 | C9 | C8 | 0.2° | 0.5° |
| C5 | C4 | C9 | CL10 | 179.8° | 179.7° |
| C4 | C5 | C6 | H1 | 179.8° | 179.9° |
| C5 | C4 | C2 | H9 | 165.9° | 164.7° |
| O27 | C26 | C25 | H12 | 179.4° | 0.1° |
| C20 | C29 | C31 | C30 | 110.0° | 107.5° |
| C20 | C29 | C31 | H13 | 143.3° | 145.0° |
| C20 | C29 | C30 | H13 | 148.7° | 145.0° |
| C20 | C29 | C30 | H14 | 4.8° | 145.0° |
| C20 | C29 | C30 | H15 | 145.8° | 0.0° |
| C20 | C29 | C31 | H16 | 0.6° | 0.1° |
| C20 | C29 | C31 | H17 | 140.5° | 145.0° |
| O13 | C2 | C4 | C1 | 119.0° | 120.0° |
| O13 | C2 | C4 | H9 | 121.8° | 119.9° |
| O13 | C2 | C4 | C9 | 136.0° | 135.0° |
| O13 | C2 | C1 | H9 | 120.0° | 119.9° |
| O13 | C2 | C1 | H3 | 180.0° | 60.0° |
| O13 | C2 | C1 | H4 | 60.0° | 180.0° |
| O13 | C2 | C1 | H5 | 60.0° | 60.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.5° |
| C7 | C8 | C9 | N11 | 179.9° | 179.8° |
| C7 | C8 | C9 | CL10 | 179.9° | 179.8° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C7 | C8 | N11 | H18 | 180.0° | 0.0° |
| C7 | C8 | N11 | H19 | 60.0° | 180.0° |
| C4 | C2 | C1 | H9 | 119.3° | 120.0° |
| C2 | C4 | C9 | C8 | 179.9° | 179.8° |
| C2 | C4 | C9 | CL10 | 0.1° | 0.0° |
| C4 | C2 | C1 | H3 | 59.4° | 60.0° |
| C4 | C2 | C1 | H4 | 179.4° | 60.0° |
| C4 | C2 | C1 | H5 | 60.6° | 180.0° |
| C9 | C4 | C2 | C1 | 105.1° | 105.0° |
| C4 | C9 | C8 | CL10 | 180.0° | 179.7° |
| C4 | C9 | C8 | N11 | 179.8° | 179.7° |
| C9 | C4 | C2 | H9 | 14.1° | 15.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C29 | C31 | C30 | H16 | 109.5° | 107.5° |
| C29 | C31 | C30 | H17 | 109.5° | 107.5° |
| C31 | C29 | C30 | H13 | 106.6° | 107.5° |
| C29 | C31 | C30 | H14 | 109.5° | 107.5° |
| C29 | C31 | C30 | H15 | 109.5° | 107.5° |
| C29 | C31 | H16 | H17 | 144.7° | 145.7° |
| C31 | C30 | H14 | H15 | 144.7° | 145.7° |
| C30 | C31 | H16 | H17 | 144.6° | 145.7° |
| C29 | C30 | H14 | H15 | 144.7° | 145.6° |
| C9 | C8 | C7 | H2 | 180.0° | 179.7° |
| C9 | C8 | N11 | H18 | 0.1° | 179.8° |
| C9 | C8 | N11 | H19 | 120.1° | 0.3° |
| N11 | C8 | C9 | CL10 | 0.2° | 0.0° |
| N11 | C8 | C7 | H2 | 0.1° | 0.0° |
| C8 | N11 | H18 | H19 | 120.0° | 179.9° |
| H1 | C6 | C7 | H2 | 0.1° | 0.1° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | C2 | H9 | 60.0° | 179.9° |
| H4 | C1 | C2 | H9 | 60.0° | 60.1° |
| H5 | C1 | C2 | H9 | 180.0° | 60.0° |
| H6 | C15 | C16 | H7 | 0.9° | 0.0° |
| H11 | C24 | C25 | H12 | 179.4° | 180.0° |
| H13 | C29 | C30 | H14 | 143.9° | 0.0° |
| H13 | C29 | C30 | H15 | 2.9° | 145.0° |
| H13 | C29 | C31 | H16 | 143.9° | 145.0° |
| H13 | C29 | C31 | H17 | 2.9° | 0.1° |
| H14 | C30 | C31 | H16 | 0.0° | 145.0° |
| H14 | C30 | C31 | H17 | 141.0° | 0.0° |
| H15 | C30 | C31 | H16 | 141.0° | 0.0° |
| H15 | C30 | C31 | H17 | 0.0° | 145.0° |
