EWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2A | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.47Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.48Å | Aromatic |
| C5A | O4P | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.41Å | 1.49Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C4 | C4A | sing | 1.47Å | 1.48Å | |
| O4P | P | sing | 1.61Å | 1.65Å | |
| O1P | P | doub | 1.48Å | 1.51Å | |
| P | O3P | sing | 1.61Å | 1.53Å | |
| P | O2P | sing | 1.61Å | 1.50Å | |
| C4A | N4A | doub | 1.30Å | 1.27Å | |
| N4A | N3 | sing | 1.40Å | 1.33Å | |
| N3 | C7 | sing | 1.35Å | 1.33Å | |
| O4 | C7 | doub | 1.21Å | 1.22Å | |
| N2 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C1 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| N11 | C8 | sing | 1.47Å | 1.49Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.47Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.47Å | 1.48Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 1.01Å | 1.00Å | |
| N11 | HN13 | sing | 1.01Å | 1.00Å | |
| N11 | HN12 | sing | 1.01Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O2P | H2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O3P | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 124.6° | 122.2° |
| N1 | C6 | C5 | 121.6° | 121.0° |
| N1 | C6 | H6 | 119.2° | 119.5° |
| N1 | C2 | C2A | 122.3° | 119.6° |
| N1 | C2 | C3 | 119.1° | 120.8° |
| C6 | C5 | C5A | 122.2° | 120.4° |
| C6 | C5 | C4 | 119.3° | 119.1° |
| C5 | C6 | H6 | 119.2° | 119.5° |
| C2A | C2 | C3 | 118.6° | 119.6° |
| C2 | C2A | H2A1 | 109.5° | 109.4° |
| C2 | C2A | H2A2 | 109.5° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.3° | 118.8° |
| C2 | C3 | O3 | 118.9° | 120.6° |
| C5A | C5 | C4 | 118.5° | 120.5° |
| C5 | C5A | O4P | 108.8° | 109.5° |
| C5 | C5A | H5A1 | 109.6° | 109.5° |
| C5 | C5A | H5A2 | 109.6° | 109.4° |
| C5 | C4 | C3 | 117.1° | 118.1° |
| C5 | C4 | C4A | 120.1° | 121.0° |
| C5A | O4P | P | 123.0° | 123.0° |
| O4P | C5A | H5A1 | 109.6° | 109.5° |
| O4P | C5A | H5A2 | 109.6° | 109.5° |
| C4 | C3 | O3 | 122.8° | 120.6° |
| C3 | C4 | C4A | 122.6° | 120.9° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C4A | N4A | 121.3° | 120.0° |
| C4 | C4A | H4A | 119.3° | 120.0° |
| O4P | P | O1P | 108.8° | 109.5° |
| O4P | P | O3P | 109.0° | 109.4° |
| O4P | P | O2P | 108.3° | 109.5° |
| O1P | P | O3P | 108.9° | 109.5° |
| O1P | P | O2P | 109.4° | 109.5° |
| O3P | P | O2P | 112.5° | 109.4° |
| P | O3P | H3 | 109.5° | 114.0° |
| P | O2P | H2 | 109.5° | 114.1° |
| C4A | N4A | N3 | 118.4° | 120.0° |
| N4A | C4A | H4A | 119.4° | 120.0° |
| N4A | N3 | C7 | 121.8° | 120.0° |
| N4A | N3 | HN3 | 119.1° | 120.0° |
| N3 | C7 | O4 | 123.5° | 120.0° |
| N3 | C7 | C8 | 115.9° | 120.0° |
| C7 | N3 | HN3 | 119.1° | 120.0° |
| O4 | C7 | C8 | 120.6° | 120.0° |
| C1 | N2 | C11 | 111.3° | 109.9° |
| N2 | C1 | C10 | 111.2° | 110.0° |
| N2 | C1 | H1 | 124.4° | 125.0° |
| C1 | N2 | HN2 | 124.3° | 125.0° |
| N2 | C11 | C16 | 134.8° | 133.5° |
| N2 | C11 | C12 | 106.8° | 107.2° |
| C11 | N2 | HN2 | 124.4° | 125.1° |
| C7 | C8 | N11 | 112.7° | 109.5° |
| C7 | C8 | C9 | 111.6° | 109.4° |
| C7 | C8 | H8 | 107.4° | 109.4° |
| C1 | C10 | C12 | 104.5° | 107.0° |
| C1 | C10 | C9 | 127.7° | 126.5° |
| C10 | C1 | H1 | 124.4° | 125.0° |
| N11 | C8 | C9 | 110.1° | 109.5° |
| N11 | C8 | H8 | 107.5° | 109.5° |
| C8 | N11 | HN11 | 109.5° | 109.5° |
| C8 | N11 | HN13 | 109.4° | 109.4° |
| C8 | N11 | HN12 | 109.5° | 109.5° |
| C16 | C11 | C12 | 118.4° | 119.3° |
| C11 | C16 | C15 | 119.8° | 119.8° |
| C11 | C16 | H16 | 120.1° | 120.1° |
| C11 | C12 | C10 | 106.2° | 106.0° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C16 | C15 | C14 | 121.3° | 120.7° |
| C16 | C15 | H15 | 119.4° | 119.6° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C8 | C9 | C10 | 117.9° | 109.5° |
| C9 | C8 | H8 | 107.1° | 109.5° |
| C8 | C9 | H9 | 107.3° | 109.5° |
| C8 | C9 | H91 | 107.3° | 109.5° |
| C12 | C10 | C9 | 127.7° | 126.5° |
| C10 | C12 | C13 | 133.4° | 134.0° |
| C10 | C9 | H9 | 107.3° | 109.5° |
| C10 | C9 | H91 | 107.3° | 109.5° |
| C12 | C13 | C14 | 119.4° | 119.7° |
| C12 | C13 | H13 | 120.3° | 120.1° |
| C15 | C14 | C13 | 120.7° | 120.5° |
| C15 | C14 | H14 | 119.7° | 119.8° |
| C14 | C15 | H15 | 119.3° | 119.7° |
| C14 | C13 | H13 | 120.3° | 120.1° |
| C13 | C14 | H14 | 119.7° | 119.7° |
| H2A1 | C2A | H2A2 | 109.5° | 109.4° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| H5A1 | C5A | H5A2 | 109.5° | 109.4° |
| H9 | C9 | H91 | 109.4° | 109.4° |
| HN11 | N11 | HN13 | 109.5° | 109.5° |
| HN11 | N11 | HN12 | 109.5° | 109.5° |
| HN13 | N11 | HN12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | N1 | C2 | C2A | 179.8° | 179.7° |
| C6 | N1 | C2 | C3 | 1.6° | 0.6° |
| N1 | C6 | C5 | C5A | 179.2° | 179.7° |
| N1 | C6 | C5 | C4 | 0.8° | 0.3° |
| C2 | N1 | C6 | C5 | 1.1° | 0.6° |
| N1 | C2 | C2A | C3 | 178.6° | 179.7° |
| N1 | C2 | C3 | C4 | 1.7° | 0.3° |
| N1 | C2 | C3 | O3 | 179.4° | 179.8° |
| N1 | C2 | C2A | H2A1 | 0.0° | 90.3° |
| N1 | C2 | C2A | H2A2 | 120.0° | 29.7° |
| N1 | C2 | C2A | H2A3 | 120.0° | 149.7° |
| C2 | N1 | C6 | H6 | 178.9° | 179.8° |
| C6 | C5 | C5A | C4 | 180.0° | 179.9° |
| C6 | C5 | C5A | O4P | 109.4° | 0.1° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | C4A | 176.0° | 180.0° |
| C6 | C5 | C5A | H5A1 | 10.5° | 120.0° |
| C6 | C5 | C5A | H5A2 | 130.7° | 120.0° |
| C2A | C2 | C3 | C4 | 179.6° | 180.0° |
| C2A | C2 | C3 | O3 | 0.7° | 0.1° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.1° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C2 | C3 | C4 | O3 | 178.8° | 179.9° |
| C2 | C3 | C4 | C4A | 176.3° | 180.0° |
| C3 | C2 | C2A | H2A1 | 178.6° | 90.0° |
| C3 | C2 | C2A | H2A2 | 61.3° | 150.0° |
| C3 | C2 | C2A | H2A3 | 58.6° | 30.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C5 | C5A | O4P | H5A1 | 119.9° | 120.1° |
| C5 | C5A | O4P | H5A2 | 119.9° | 120.0° |
| C5A | C5 | C4 | C3 | 179.0° | 180.0° |
| C5A | C5 | C4 | C4A | 4.0° | 0.0° |
| C5 | C5A | O4P | P | 158.4° | 180.0° |
| C5 | C5A | H5A1 | H5A2 | 120.3° | 119.9° |
| C5A | C5 | C6 | H6 | 0.8° | 0.1° |
| C4 | C5 | C5A | O4P | 70.6° | 180.0° |
| C5 | C4 | C3 | C4A | 174.9° | 180.0° |
| C5 | C4 | C3 | O3 | 179.7° | 180.0° |
| C5 | C4 | C4A | N4A | 164.0° | 179.9° |
| C5 | C4 | C4A | H4A | 16.0° | 0.0° |
| C4 | C5 | C5A | H5A1 | 169.5° | 59.9° |
| C4 | C5 | C5A | H5A2 | 49.3° | 60.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5A | O4P | P | O1P | 53.8° | 55.0° |
| C5A | O4P | P | O3P | 172.3° | 175.0° |
| C5A | O4P | P | O2P | 65.0° | 65.0° |
| O4P | C5A | H5A1 | H5A2 | 120.3° | 120.0° |
| C3 | C4 | C4A | N4A | 10.8° | 0.0° |
| C3 | C4 | C4A | H4A | 169.3° | 180.0° |
| C4 | C3 | O3 | HO3 | 1.2° | 90.0° |
| O3 | C3 | C4 | C4A | 4.8° | 0.1° |
| C4 | C4A | N4A | H4A | 180.0° | 180.0° |
| C4 | C4A | N4A | N3 | 176.3° | 180.0° |
| O4P | P | O1P | O3P | 118.6° | 120.0° |
| O4P | P | O1P | O2P | 118.1° | 120.0° |
| O4P | P | O3P | O2P | 120.1° | 120.0° |
| P | O4P | C5A | H5A1 | 81.7° | 59.9° |
| P | O4P | C5A | H5A2 | 38.5° | 60.0° |
| O4P | P | O2P | H2 | 118.4° | 59.9° |
| O4P | P | O3P | H3 | 118.5° | 180.0° |
| O1P | P | O3P | O2P | 121.4° | 120.0° |
| O1P | P | O2P | H2 | 0.0° | 180.0° |
| O1P | P | O3P | H3 | 0.0° | 60.0° |
| O3P | P | O2P | H2 | 121.2° | 60.0° |
| O2P | P | O3P | H3 | 121.4° | 60.1° |
| C4A | N4A | N3 | C7 | 175.1° | 180.0° |
| C4A | N4A | N3 | HN3 | 4.8° | 0.1° |
| N4A | N3 | C7 | HN3 | 180.0° | 179.9° |
| N4A | N3 | C7 | O4 | 6.0° | 0.1° |
| N4A | N3 | C7 | C8 | 173.1° | 180.0° |
| N3 | N4A | C4A | H4A | 3.7° | 0.1° |
| N3 | C7 | O4 | C8 | 179.1° | 179.9° |
| N3 | C7 | C8 | N11 | 45.4° | 160.0° |
| N3 | C7 | C8 | C9 | 170.0° | 80.0° |
| N3 | C7 | C8 | H8 | 72.9° | 39.9° |
| O4 | C7 | C8 | N11 | 133.7° | 20.0° |
| O4 | C7 | C8 | C9 | 9.1° | 100.0° |
| O4 | C7 | C8 | H8 | 108.0° | 140.0° |
| O4 | C7 | N3 | HN3 | 174.0° | 180.0° |
| C1 | N2 | C11 | HN2 | 180.0° | 179.6° |
| N2 | C1 | C10 | H1 | 180.0° | 179.7° |
| C1 | N2 | C11 | C16 | 180.0° | 179.9° |
| C1 | N2 | C11 | C12 | 0.1° | 0.4° |
| N2 | C1 | C10 | C12 | 1.2° | 0.3° |
| N2 | C1 | C10 | C9 | 178.6° | 179.8° |
| C11 | N2 | C1 | C10 | 0.8° | 0.4° |
| N2 | C11 | C16 | C12 | 179.9° | 179.7° |
| N2 | C11 | C16 | C15 | 180.0° | 179.7° |
| N2 | C11 | C12 | C10 | 0.8° | 0.2° |
| N2 | C11 | C12 | C13 | 179.9° | 179.8° |
| C11 | N2 | C1 | H1 | 179.2° | 179.9° |
| N2 | C11 | C16 | H16 | 0.0° | 0.3° |
| C7 | C8 | N11 | C9 | 125.4° | 120.0° |
| C7 | C8 | N11 | H8 | 118.2° | 120.0° |
| C7 | C8 | C9 | H8 | 117.3° | 119.9° |
| C7 | C8 | C9 | C10 | 74.7° | 175.0° |
| C7 | C8 | C9 | H9 | 46.5° | 55.0° |
| C7 | C8 | C9 | H91 | 164.1° | 65.0° |
| C7 | C8 | N11 | HN11 | 180.0° | 60.0° |
| C7 | C8 | N11 | HN13 | 60.0° | 180.0° |
| C7 | C8 | N11 | HN12 | 60.0° | 60.0° |
| C8 | C7 | N3 | HN3 | 6.9° | 0.1° |
| C1 | C10 | C12 | C11 | 1.2° | 0.0° |
| C1 | C10 | C9 | C8 | 75.9° | 95.0° |
| C1 | C10 | C12 | C9 | 177.4° | 179.9° |
| C1 | C10 | C12 | C13 | 179.8° | 179.9° |
| C1 | C10 | C9 | H9 | 45.3° | 25.1° |
| C1 | C10 | C9 | H91 | 162.9° | 145.0° |
| C10 | C1 | N2 | HN2 | 179.2° | 179.9° |
| N11 | C8 | C9 | H8 | 116.7° | 120.1° |
| N11 | C8 | C9 | C10 | 51.3° | 65.0° |
| N11 | C8 | C9 | H9 | 172.5° | 174.9° |
| N11 | C8 | C9 | H91 | 69.9° | 55.0° |
| C8 | N11 | HN11 | HN13 | 120.0° | 119.9° |
| C8 | N11 | HN11 | HN12 | 120.0° | 120.1° |
| C8 | N11 | HN13 | HN12 | 120.0° | 120.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | C10 | 179.2° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C11 | N2 | HN2 | 0.0° | 0.2° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C11 | C12 | C10 | C13 | 178.9° | 179.9° |
| C11 | C12 | C10 | C9 | 178.6° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C12 | C11 | N2 | HN2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C12 | 107.3° | 85.0° |
| C8 | C9 | C10 | H9 | 121.2° | 120.0° |
| C8 | C9 | C10 | H91 | 121.2° | 120.0° |
| C8 | C9 | H9 | H91 | 116.2° | 120.0° |
| C9 | C8 | N11 | HN11 | 54.6° | 60.0° |
| C9 | C8 | N11 | HN13 | 174.7° | 60.0° |
| C9 | C8 | N11 | HN12 | 65.4° | 180.0° |
| C10 | C12 | C13 | C14 | 179.0° | 180.0° |
| C12 | C10 | C1 | H1 | 178.7° | 180.0° |
| C10 | C12 | C13 | H13 | 1.0° | 0.0° |
| C12 | C10 | C9 | H9 | 131.4° | 155.0° |
| C12 | C10 | C9 | H91 | 13.9° | 35.0° |
| C9 | C10 | C12 | C13 | 2.5° | 0.0° |
| C9 | C10 | C1 | H1 | 1.4° | 0.1° |
| C10 | C9 | C8 | H8 | 167.9° | 55.1° |
| C10 | C9 | H9 | H91 | 116.1° | 120.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H1 | C1 | N2 | HN2 | 0.8° | 0.3° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 70.8° | 65.0° |
| H8 | C8 | C9 | H91 | 46.7° | 175.1° |
| H8 | C8 | N11 | HN11 | 61.8° | 180.0° |
| H8 | C8 | N11 | HN13 | 58.3° | 60.0° |
| H8 | C8 | N11 | HN12 | 178.2° | 60.0° |
| HN11 | N11 | HN13 | HN12 | 120.0° | 120.0° |
