EMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | N27 | sing | 1.40Å | 1.39Å | Aromatic |
| N26 | C25 | doub | 1.30Å | 1.30Å | Aromatic |
| C28 | N27 | sing | 1.47Å | 1.46Å | |
| N27 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| C25 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| N22 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | N15 | sing | 1.38Å | 1.40Å | |
| C18 | N19 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N15 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N15 | C16 | sing | 1.46Å | 1.48Å | |
| C20 | N19 | sing | 1.33Å | 1.32Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.38Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C17 | sing | 1.47Å | 1.50Å | |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| C29 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.37Å | |
| N7 | C6 | sing | 1.40Å | 1.41Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C31 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N21 | H22 | sing | 0.97Å | 1.00Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | N26 | C25 | 108.4° | 109.7° |
| N26 | N27 | C28 | 126.5° | 125.9° |
| N26 | N27 | C23 | 108.9° | 108.3° |
| N26 | C25 | C24 | 110.1° | 108.4° |
| N26 | C25 | H23 | 124.9° | 125.8° |
| C28 | N27 | C23 | 124.6° | 125.8° |
| N27 | C28 | H24 | 109.5° | 109.4° |
| N27 | C28 | H25 | 109.5° | 109.5° |
| N27 | C28 | H26 | 109.5° | 109.4° |
| N27 | C23 | C24 | 107.9° | 106.5° |
| N27 | C23 | N22 | 132.0° | 134.6° |
| C25 | C24 | C23 | 104.6° | 107.1° |
| C25 | C24 | C18 | 138.1° | 134.5° |
| C24 | C25 | H23 | 124.9° | 125.8° |
| C24 | C23 | N22 | 120.2° | 118.9° |
| C23 | C24 | C18 | 117.3° | 118.4° |
| C23 | N22 | C20 | 120.7° | 120.7° |
| C24 | C18 | N15 | 126.3° | 120.8° |
| C24 | C18 | N19 | 117.3° | 118.5° |
| C14 | C12 | N15 | 112.7° | 109.5° |
| C14 | C12 | C11 | 111.1° | 109.5° |
| C14 | C12 | H8 | 109.4° | 109.6° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| C12 | C14 | H19 | 109.5° | 109.5° |
| C12 | C14 | H20 | 109.5° | 109.5° |
| N22 | C20 | N19 | 121.5° | 122.4° |
| N22 | C20 | N21 | 119.0° | 118.8° |
| N15 | C18 | N19 | 116.3° | 120.8° |
| C18 | N15 | C12 | 123.6° | 111.0° |
| C18 | N15 | C16 | 121.2° | 111.1° |
| C18 | N19 | C20 | 123.0° | 121.2° |
| N15 | C12 | C11 | 103.9° | 109.3° |
| C12 | N15 | C16 | 115.1° | 111.4° |
| N15 | C12 | H8 | 110.1° | 109.5° |
| C12 | C11 | N10 | 106.8° | 108.6° |
| C12 | C11 | H6 | 110.1° | 109.6° |
| C12 | C11 | H7 | 110.2° | 109.8° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| N15 | C16 | C17 | 108.7° | 109.6° |
| N15 | C16 | H9 | 109.7° | 109.1° |
| N15 | C16 | H10 | 109.7° | 109.6° |
| N19 | C20 | N21 | 119.5° | 118.8° |
| C20 | N21 | H21 | 109.5° | 120.0° |
| C20 | N21 | H22 | 109.4° | 120.0° |
| C16 | C17 | N10 | 112.6° | 108.5° |
| C17 | C16 | H9 | 109.7° | 109.5° |
| C17 | C16 | H10 | 109.7° | 109.5° |
| C16 | C17 | H11 | 108.7° | 109.6° |
| C16 | C17 | H12 | 108.7° | 109.6° |
| C30 | C29 | C31 | 120.3° | 120.0° |
| C30 | C29 | C6 | 120.1° | 120.0° |
| C29 | C30 | H13 | 109.5° | 109.5° |
| C29 | C30 | H14 | 109.5° | 109.5° |
| C29 | C30 | H15 | 109.5° | 109.5° |
| C11 | N10 | C17 | 116.2° | 118.2° |
| C11 | N10 | C8 | 122.2° | 120.9° |
| N10 | C11 | H6 | 110.1° | 109.6° |
| N10 | C11 | H7 | 110.1° | 109.6° |
| C17 | N10 | C8 | 121.6° | 120.9° |
| N10 | C17 | H11 | 108.7° | 109.7° |
| N10 | C17 | H12 | 108.7° | 109.6° |
| N10 | C8 | N7 | 122.8° | 119.9° |
| N10 | C8 | O9 | 117.3° | 120.0° |
| C31 | C29 | C6 | 119.6° | 120.0° |
| C29 | C31 | C3 | 120.4° | 120.0° |
| C29 | C31 | H16 | 119.8° | 120.1° |
| C29 | C6 | N7 | 119.7° | 120.0° |
| C29 | C6 | C5 | 119.3° | 120.0° |
| C8 | N7 | C6 | 123.1° | 120.0° |
| N7 | C8 | O9 | 119.8° | 120.0° |
| C8 | N7 | H17 | 118.4° | 120.0° |
| N7 | C6 | C5 | 121.0° | 120.0° |
| C6 | N7 | H17 | 118.5° | 120.0° |
| C31 | C3 | O2 | 122.4° | 120.0° |
| C31 | C3 | C4 | 119.6° | 120.0° |
| C3 | C31 | H16 | 119.8° | 119.9° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| O2 | C3 | C4 | 118.0° | 120.0° |
| C3 | O2 | C1 | 118.9° | 117.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.6° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.8° |
| H13 | C30 | H14 | 109.4° | 109.4° |
| H13 | C30 | H15 | 109.5° | 109.4° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H21 | N21 | H22 | 109.5° | 120.0° |
| H24 | C28 | H25 | 109.4° | 109.5° |
| H24 | C28 | H26 | 109.5° | 109.5° |
| H25 | C28 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | N27 | C28 | C23 | 178.7° | 180.0° |
| N27 | N26 | C25 | C24 | 0.6° | 0.0° |
| N26 | N27 | C23 | C24 | 0.6° | 0.0° |
| N26 | N27 | C23 | N22 | 179.4° | 180.0° |
| N27 | N26 | C25 | H23 | 179.4° | 180.0° |
| N26 | N27 | C28 | H24 | 0.0° | 90.0° |
| N26 | N27 | C28 | H25 | 120.0° | 150.0° |
| N26 | N27 | C28 | H26 | 120.0° | 30.0° |
| C25 | N26 | N27 | C28 | 179.6° | 180.0° |
| C25 | N26 | N27 | C23 | 0.7° | 0.0° |
| N26 | C25 | C24 | H23 | 180.0° | 180.0° |
| N26 | C25 | C24 | C23 | 0.3° | 0.0° |
| N26 | C25 | C24 | C18 | 179.7° | 180.0° |
| C28 | N27 | C23 | C24 | 179.5° | 180.0° |
| C28 | N27 | C23 | N22 | 0.5° | 0.1° |
| N27 | C28 | H24 | H25 | 120.0° | 120.0° |
| N27 | C28 | H24 | H26 | 120.0° | 120.0° |
| N27 | C28 | H25 | H26 | 120.0° | 120.0° |
| N27 | C23 | C24 | C25 | 0.2° | 0.0° |
| N27 | C23 | C24 | N22 | 179.9° | 180.0° |
| N27 | C23 | C24 | C18 | 179.8° | 180.0° |
| N27 | C23 | N22 | C20 | 179.9° | 179.7° |
| C23 | N27 | C28 | H24 | 178.7° | 90.0° |
| C23 | N27 | C28 | H25 | 58.7° | 30.0° |
| C23 | N27 | C28 | H26 | 61.3° | 150.1° |
| C25 | C24 | C23 | C18 | 180.0° | 180.0° |
| C25 | C24 | C23 | N22 | 179.7° | 180.0° |
| C25 | C24 | C18 | N15 | 1.0° | 0.0° |
| C25 | C24 | C18 | N19 | 179.3° | 179.7° |
| C24 | C23 | N22 | C20 | 0.2° | 0.2° |
| C23 | C24 | C18 | N15 | 179.0° | 180.0° |
| C23 | C24 | C18 | N19 | 0.6° | 0.3° |
| C23 | C24 | C25 | H23 | 179.8° | 180.0° |
| N22 | C23 | C24 | C18 | 0.3° | 0.0° |
| C23 | N22 | C20 | N19 | 0.6° | 0.2° |
| C23 | N22 | C20 | N21 | 179.6° | 180.0° |
| C24 | C18 | N15 | N19 | 178.3° | 179.7° |
| C24 | C18 | N15 | C12 | 25.5° | 116.4° |
| C24 | C18 | N15 | C16 | 158.3° | 119.2° |
| C24 | C18 | N19 | C20 | 1.0° | 0.3° |
| C18 | C24 | C25 | H23 | 0.3° | 0.0° |
| C14 | C12 | N15 | C18 | 131.9° | 52.8° |
| C14 | C12 | N15 | C11 | 120.3° | 120.0° |
| C14 | C12 | N15 | H8 | 122.5° | 120.1° |
| C14 | C12 | C11 | H8 | 121.0° | 120.1° |
| C14 | C12 | N15 | C16 | 51.6° | 177.1° |
| C14 | C12 | C11 | N10 | 56.5° | 173.8° |
| C14 | C12 | C11 | H6 | 176.1° | 54.0° |
| C14 | C12 | C11 | H7 | 63.1° | 66.4° |
| C12 | C14 | H18 | H19 | 120.0° | 120.0° |
| C12 | C14 | H18 | H20 | 120.0° | 120.0° |
| C12 | C14 | H19 | H20 | 120.0° | 120.0° |
| N22 | C20 | N19 | C18 | 1.0° | 0.1° |
| N22 | C20 | N19 | N21 | 179.8° | 179.8° |
| N22 | C20 | N21 | H21 | 0.0° | 0.1° |
| N22 | C20 | N21 | H22 | 120.0° | 180.0° |
| C18 | N15 | C12 | C16 | 176.5° | 124.3° |
| C18 | N15 | C12 | C11 | 107.8° | 172.8° |
| N15 | C18 | N19 | C20 | 179.5° | 180.0° |
| C18 | N15 | C16 | C17 | 120.5° | 172.9° |
| C18 | N15 | C12 | H8 | 9.4° | 67.3° |
| C18 | N15 | C16 | H9 | 119.7° | 67.2° |
| C18 | N15 | C16 | H10 | 0.6° | 52.7° |
| N19 | C18 | N15 | C12 | 152.9° | 63.9° |
| N19 | C18 | N15 | C16 | 23.4° | 60.5° |
| C18 | N19 | C20 | N21 | 179.2° | 179.7° |
| N15 | C12 | C11 | H8 | 117.6° | 119.9° |
| C12 | N15 | C16 | C17 | 56.1° | 62.8° |
| N15 | C12 | C11 | N10 | 64.9° | 53.8° |
| N15 | C12 | C11 | H6 | 54.7° | 65.9° |
| N15 | C12 | C11 | H7 | 175.5° | 173.6° |
| C12 | N15 | C16 | H9 | 63.8° | 57.1° |
| C12 | N15 | C16 | H10 | 176.0° | 177.0° |
| N15 | C12 | C14 | H18 | 180.0° | 54.1° |
| N15 | C12 | C14 | H19 | 60.0° | 174.1° |
| N15 | C12 | C14 | H20 | 60.0° | 65.9° |
| C11 | C12 | N15 | C16 | 68.7° | 62.9° |
| C12 | C11 | N10 | H6 | 119.6° | 119.7° |
| C12 | C11 | N10 | H7 | 119.6° | 119.9° |
| C12 | C11 | N10 | C17 | 58.4° | 51.2° |
| C12 | C11 | N10 | C8 | 123.7° | 128.5° |
| C12 | C11 | H6 | H7 | 121.2° | 120.6° |
| C11 | C12 | C14 | H18 | 63.9° | 65.7° |
| C11 | C12 | C14 | H19 | 176.1° | 54.3° |
| C11 | C12 | C14 | H20 | 56.1° | 174.3° |
| N15 | C16 | C17 | H9 | 119.9° | 119.7° |
| N15 | C16 | C17 | H10 | 119.9° | 120.2° |
| N15 | C16 | C17 | N10 | 40.9° | 53.5° |
| C16 | N15 | C12 | H8 | 174.1° | 57.0° |
| N15 | C16 | H9 | H10 | 120.4° | 119.9° |
| N15 | C16 | C17 | H11 | 161.3° | 173.3° |
| N15 | C16 | C17 | H12 | 79.6° | 66.2° |
| N19 | C20 | N21 | H21 | 179.8° | 179.7° |
| N19 | C20 | N21 | H22 | 59.8° | 0.2° |
| C20 | N21 | H21 | H22 | 120.0° | 179.9° |
| C16 | C17 | N10 | C11 | 46.2° | 50.9° |
| C16 | C17 | N10 | H11 | 120.4° | 119.7° |
| C16 | C17 | N10 | H12 | 120.5° | 119.7° |
| C16 | C17 | N10 | C8 | 135.9° | 128.8° |
| C17 | C16 | H9 | H10 | 120.4° | 120.1° |
| C16 | C17 | H11 | H12 | 118.6° | 120.4° |
| C30 | C29 | C31 | C6 | 179.6° | 179.5° |
| C30 | C29 | C6 | N7 | 1.1° | 0.2° |
| C30 | C29 | C31 | C3 | 179.9° | 180.0° |
| C30 | C29 | C6 | C5 | 179.6° | 179.7° |
| C29 | C30 | H13 | H14 | 120.0° | 120.0° |
| C29 | C30 | H13 | H15 | 120.0° | 120.0° |
| C29 | C30 | H14 | H15 | 120.0° | 120.1° |
| C30 | C29 | C31 | H16 | 0.1° | 0.3° |
| C11 | N10 | C17 | C8 | 177.9° | 179.7° |
| C11 | N10 | C8 | N7 | 0.2° | 4.8° |
| C11 | N10 | C8 | O9 | 179.8° | 175.2° |
| N10 | C11 | H6 | H7 | 121.2° | 120.4° |
| N10 | C11 | C12 | H8 | 177.5° | 66.1° |
| C11 | N10 | C17 | H11 | 166.7° | 170.6° |
| C11 | N10 | C17 | H12 | 74.2° | 68.8° |
| C17 | N10 | C8 | N7 | 177.6° | 175.5° |
| C17 | N10 | C8 | O9 | 2.4° | 4.5° |
| C17 | N10 | C11 | H6 | 61.2° | 68.6° |
| C17 | N10 | C11 | H7 | 178.0° | 171.1° |
| N10 | C17 | C16 | H9 | 79.0° | 66.2° |
| N10 | C17 | C16 | H10 | 160.8° | 173.8° |
| N10 | C17 | H11 | H12 | 118.6° | 120.5° |
| N10 | C8 | N7 | O9 | 180.0° | 180.0° |
| N10 | C8 | N7 | C6 | 178.5° | 177.3° |
| C8 | N10 | C11 | H6 | 116.7° | 111.7° |
| C8 | N10 | C11 | H7 | 4.1° | 8.6° |
| C8 | N10 | C17 | H11 | 15.4° | 9.1° |
| C8 | N10 | C17 | H12 | 103.7° | 111.5° |
| N10 | C8 | N7 | H17 | 1.5° | 2.6° |
| C31 | C29 | C6 | N7 | 179.4° | 179.7° |
| C29 | C31 | C3 | H16 | 180.0° | 179.8° |
| C31 | C29 | C6 | C5 | 0.8° | 0.2° |
| C29 | C31 | C3 | O2 | 179.2° | 179.7° |
| C29 | C31 | C3 | C4 | 0.4° | 0.5° |
| C31 | C29 | C30 | H13 | 90.2° | 90.0° |
| C31 | C29 | C30 | H14 | 149.8° | 150.1° |
| C31 | C29 | C30 | H15 | 29.8° | 30.0° |
| C29 | C6 | N7 | C8 | 138.6° | 155.4° |
| C29 | C6 | N7 | C5 | 178.5° | 179.9° |
| C6 | C29 | C31 | C3 | 0.3° | 0.5° |
| C29 | C6 | C5 | C4 | 1.5° | 0.1° |
| C29 | C6 | C5 | H5 | 178.5° | 180.0° |
| C6 | C29 | C30 | H13 | 90.2° | 90.5° |
| C6 | C29 | C30 | H14 | 29.8° | 29.5° |
| C6 | C29 | C30 | H15 | 149.8° | 149.5° |
| C6 | C29 | C31 | H16 | 179.7° | 179.8° |
| C29 | C6 | N7 | H17 | 41.4° | 24.6° |
| C8 | N7 | C6 | H17 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 42.9° | 24.7° |
| C6 | N7 | C8 | O9 | 1.5° | 2.6° |
| N7 | C6 | C5 | C4 | 180.0° | 180.0° |
| N7 | C6 | C5 | H5 | 0.0° | 0.1° |
| O9 | C8 | N7 | H17 | 178.5° | 177.4° |
| C31 | C3 | O2 | C4 | 178.8° | 179.7° |
| C31 | C3 | C4 | C5 | 1.1° | 0.3° |
| C31 | C3 | O2 | C1 | 61.6° | 179.7° |
| C31 | C3 | C4 | H4 | 179.0° | 179.7° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 178.4° | 180.0° |
| C5 | C6 | N7 | H17 | 137.1° | 155.3° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.0° |
| O2 | C3 | C31 | H16 | 0.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | O2 | C1 | 119.6° | 0.0° |
| C3 | C4 | C5 | H5 | 178.4° | 179.9° |
| C4 | C3 | C31 | H16 | 179.6° | 179.7° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.1° |
| O2 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | C5 | H5 | 1.6° | 0.1° |
| H6 | C11 | C12 | H8 | 62.9° | 174.2° |
| H7 | C11 | C12 | H8 | 58.0° | 53.7° |
| H8 | C12 | C14 | H18 | 57.1° | 174.2° |
| H8 | C12 | C14 | H19 | 62.9° | 65.8° |
| H8 | C12 | C14 | H20 | 177.1° | 54.2° |
| H9 | C16 | C17 | H11 | 41.5° | 53.6° |
| H9 | C16 | C17 | H12 | 160.6° | 174.1° |
| H10 | C16 | C17 | H11 | 78.8° | 66.5° |
| H10 | C16 | C17 | H12 | 40.3° | 54.1° |
| H13 | C30 | H14 | H15 | 120.0° | 119.9° |
| H18 | C14 | H19 | H20 | 120.0° | 120.0° |
| H24 | C28 | H25 | H26 | 120.0° | 120.1° |
