E5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N5 | sing | 1.47Å | 1.47Å | |
| C10 | C7 | sing | 1.53Å | 1.52Å | |
| F1 | C14 | sing | 1.35Å | 1.36Å | |
| C7 | N5 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N5 | C5 | sing | 1.38Å | 1.37Å | |
| O1 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N4 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.35Å | |
| C15 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C4 | sing | 1.40Å | 1.42Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C12 | F2 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.36Å | |
| C2 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N5 | C7 | 118.4° | 111.0° |
| C9 | N5 | C5 | 121.7° | 110.9° |
| N5 | C9 | H6 | 109.5° | 109.5° |
| N5 | C9 | H7 | 109.5° | 109.5° |
| N5 | C9 | H8 | 109.4° | 109.5° |
| C10 | C7 | N5 | 109.4° | 109.3° |
| C10 | C7 | C6 | 110.9° | 109.3° |
| C10 | C7 | H2 | 107.2° | 109.2° |
| C7 | C10 | H9 | 109.5° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.4° |
| C7 | C10 | H11 | 109.5° | 109.5° |
| F1 | C14 | C15 | 119.5° | 120.0° |
| F1 | C14 | C13 | 118.5° | 120.0° |
| N5 | C7 | C6 | 114.3° | 110.3° |
| C7 | N5 | C5 | 119.8° | 112.1° |
| N5 | C7 | H2 | 107.6° | 109.3° |
| C7 | C6 | O1 | 119.5° | 120.2° |
| C7 | C6 | N4 | 118.7° | 119.4° |
| C6 | C7 | H2 | 107.2° | 109.4° |
| N5 | C5 | N3 | 118.6° | 120.9° |
| N5 | C5 | C4 | 120.4° | 120.2° |
| O1 | C6 | N4 | 121.8° | 120.4° |
| C6 | N4 | C4 | 121.7° | 118.3° |
| C6 | N4 | C8 | 119.0° | 120.8° |
| C15 | C14 | C13 | 121.9° | 120.0° |
| C14 | C15 | C1 | 119.1° | 120.0° |
| C14 | C15 | H14 | 120.4° | 120.0° |
| C14 | C13 | O2 | 120.7° | 120.0° |
| C14 | C13 | C12 | 117.6° | 120.0° |
| O2 | C13 | C12 | 121.7° | 120.0° |
| C13 | O2 | H15 | 109.5° | 114.0° |
| C15 | C1 | C11 | 119.8° | 119.9° |
| C15 | C1 | N1 | 124.3° | 120.0° |
| C1 | C15 | H14 | 120.5° | 120.0° |
| C13 | C12 | F2 | 118.8° | 120.0° |
| C13 | C12 | C11 | 122.4° | 120.0° |
| N3 | C5 | C4 | 120.9° | 118.9° |
| C5 | N3 | C2 | 117.8° | 120.5° |
| C5 | C4 | N4 | 119.7° | 119.7° |
| C5 | C4 | C3 | 116.5° | 119.0° |
| N3 | C2 | N1 | 116.9° | 119.0° |
| N3 | C2 | N2 | 125.3° | 122.0° |
| C4 | N4 | C8 | 119.2° | 120.9° |
| N4 | C4 | C3 | 123.8° | 121.3° |
| N4 | C8 | H3 | 109.5° | 109.5° |
| N4 | C8 | H4 | 109.4° | 109.5° |
| N4 | C8 | H5 | 109.5° | 109.5° |
| C4 | C3 | N2 | 122.1° | 118.8° |
| C4 | C3 | H13 | 118.9° | 120.6° |
| C11 | C1 | N1 | 115.9° | 120.0° |
| C1 | C11 | C12 | 119.1° | 120.0° |
| C1 | C11 | H1 | 120.4° | 120.0° |
| C1 | N1 | C2 | 130.4° | 120.0° |
| C1 | N1 | H12 | 114.8° | 120.0° |
| F2 | C12 | C11 | 118.8° | 120.0° |
| C12 | C11 | H1 | 120.4° | 120.0° |
| N1 | C2 | N2 | 117.7° | 119.0° |
| C2 | N1 | H12 | 114.8° | 120.0° |
| C2 | N2 | C3 | 117.2° | 120.9° |
| N2 | C3 | H13 | 118.9° | 120.6° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N5 | C7 | C10 | 77.2° | 46.0° |
| C9 | N5 | C7 | C5 | 176.0° | 124.7° |
| C9 | N5 | C7 | C6 | 157.8° | 74.2° |
| C9 | N5 | C5 | N3 | 17.3° | 90.7° |
| C9 | N5 | C5 | C4 | 167.0° | 89.2° |
| C9 | N5 | C7 | H2 | 38.9° | 165.5° |
| N5 | C9 | H6 | H7 | 120.0° | 120.0° |
| N5 | C9 | H6 | H8 | 120.0° | 120.0° |
| N5 | C9 | H7 | H8 | 120.0° | 120.0° |
| C10 | C7 | N5 | C6 | 125.0° | 120.2° |
| C10 | C7 | N5 | H2 | 116.1° | 119.5° |
| C10 | C7 | C6 | H2 | 116.7° | 119.5° |
| C10 | C7 | N5 | C5 | 98.8° | 170.7° |
| C10 | C7 | C6 | O1 | 71.4° | 24.8° |
| C10 | C7 | C6 | N4 | 109.2° | 155.2° |
| C7 | C10 | H9 | H10 | 120.0° | 119.9° |
| C7 | C10 | H9 | H11 | 120.0° | 120.0° |
| C7 | C10 | H10 | H11 | 120.0° | 120.0° |
| F1 | C14 | C15 | C13 | 178.9° | 179.8° |
| F1 | C14 | C13 | O2 | 0.8° | 0.3° |
| F1 | C14 | C15 | C1 | 179.3° | 179.8° |
| F1 | C14 | C13 | C12 | 178.9° | 179.8° |
| F1 | C14 | C15 | H14 | 0.7° | 0.2° |
| N5 | C7 | C6 | H2 | 119.1° | 120.3° |
| N5 | C7 | C6 | O1 | 164.3° | 145.0° |
| N5 | C7 | C6 | N4 | 15.1° | 35.0° |
| C7 | N5 | C5 | N3 | 158.6° | 144.6° |
| C7 | N5 | C5 | C4 | 17.1° | 35.5° |
| C7 | N5 | C9 | H6 | 180.0° | 60.0° |
| C7 | N5 | C9 | H7 | 60.0° | 180.0° |
| C7 | N5 | C9 | H8 | 60.0° | 60.0° |
| N5 | C7 | C10 | H9 | 180.0° | 60.0° |
| N5 | C7 | C10 | H10 | 60.0° | 180.0° |
| N5 | C7 | C10 | H11 | 60.0° | 60.0° |
| C6 | C7 | N5 | C5 | 26.2° | 50.5° |
| C7 | C6 | O1 | N4 | 179.4° | 180.0° |
| C7 | C6 | N4 | C4 | 5.0° | 1.4° |
| C7 | C6 | N4 | C8 | 171.6° | 178.6° |
| C6 | C7 | C10 | H9 | 53.1° | 60.8° |
| C6 | C7 | C10 | H10 | 173.1° | 59.2° |
| C6 | C7 | C10 | H11 | 67.0° | 179.2° |
| N5 | C5 | N3 | C4 | 175.6° | 179.9° |
| N5 | C5 | N3 | C2 | 179.1° | 179.7° |
| N5 | C5 | C4 | N4 | 4.3° | 0.6° |
| N5 | C5 | C4 | C3 | 179.0° | 179.6° |
| C5 | N5 | C7 | H2 | 145.1° | 69.8° |
| C5 | N5 | C9 | H6 | 4.0° | 174.7° |
| C5 | N5 | C9 | H7 | 115.9° | 54.7° |
| C5 | N5 | C9 | H8 | 124.1° | 65.3° |
| O1 | C6 | N4 | C4 | 175.6° | 178.7° |
| O1 | C6 | N4 | C8 | 7.7° | 1.3° |
| O1 | C6 | C7 | H2 | 45.3° | 94.7° |
| C6 | N4 | C4 | C5 | 15.7° | 17.4° |
| C6 | N4 | C4 | C8 | 176.7° | 180.0° |
| C6 | N4 | C4 | C3 | 167.8° | 162.4° |
| N4 | C6 | C7 | H2 | 134.1° | 85.3° |
| C6 | N4 | C8 | H3 | 180.0° | 0.0° |
| C6 | N4 | C8 | H4 | 60.0° | 120.0° |
| C6 | N4 | C8 | H5 | 60.0° | 120.0° |
| C15 | C14 | C13 | O2 | 179.7° | 180.0° |
| C14 | C15 | C1 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.1° | 0.0° |
| C14 | C15 | C1 | C11 | 0.8° | 0.0° |
| C14 | C15 | C1 | N1 | 179.0° | 180.0° |
| C14 | C13 | O2 | C12 | 178.0° | 179.9° |
| C13 | C14 | C15 | C1 | 1.7° | 0.0° |
| C14 | C13 | C12 | F2 | 178.8° | 180.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C13 | C14 | C15 | H14 | 178.2° | 180.0° |
| C14 | C13 | O2 | H15 | 180.0° | 90.0° |
| O2 | C13 | C12 | F2 | 0.7° | 0.1° |
| O2 | C13 | C12 | C11 | 179.7° | 180.0° |
| C15 | C1 | C11 | N1 | 179.7° | 180.0° |
| C15 | C1 | C11 | C12 | 0.2° | 0.0° |
| C15 | C1 | N1 | C2 | 14.2° | 146.3° |
| C15 | C1 | C11 | H1 | 179.7° | 180.0° |
| C15 | C1 | N1 | H12 | 165.7° | 33.7° |
| C13 | C12 | C11 | C1 | 0.7° | 0.0° |
| C13 | C12 | F2 | C11 | 179.6° | 179.9° |
| C13 | C12 | C11 | H1 | 179.3° | 180.0° |
| C12 | C13 | O2 | H15 | 1.9° | 90.1° |
| N3 | C5 | C4 | N4 | 179.8° | 179.5° |
| N3 | C5 | C4 | C3 | 3.5° | 0.3° |
| C5 | N3 | C2 | N1 | 179.2° | 180.0° |
| C5 | N3 | C2 | N2 | 1.9° | 0.0° |
| C4 | C5 | N3 | C2 | 3.5° | 0.2° |
| C5 | C4 | N4 | C3 | 176.4° | 179.8° |
| C5 | C4 | N4 | C8 | 160.9° | 162.6° |
| C5 | C4 | C3 | N2 | 2.0° | 0.2° |
| C5 | C4 | C3 | H13 | 178.1° | 179.9° |
| N3 | C2 | N1 | C1 | 6.0° | 174.4° |
| N3 | C2 | N1 | N2 | 179.0° | 180.0° |
| N3 | C2 | N2 | C3 | 0.4° | 0.1° |
| N3 | C2 | N1 | H12 | 174.0° | 5.6° |
| N4 | C4 | C3 | N2 | 178.5° | 179.6° |
| C4 | N4 | C8 | H3 | 3.3° | 180.0° |
| C4 | N4 | C8 | H4 | 116.7° | 60.0° |
| C4 | N4 | C8 | H5 | 123.3° | 60.0° |
| N4 | C4 | C3 | H13 | 1.5° | 0.3° |
| C8 | N4 | C4 | C3 | 15.5° | 17.6° |
| N4 | C8 | H3 | H4 | 120.0° | 120.0° |
| N4 | C8 | H3 | H5 | 120.0° | 120.0° |
| N4 | C8 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | N2 | C2 | 0.5° | 0.0° |
| C4 | C3 | N2 | H13 | 180.0° | 180.0° |
| C1 | C11 | C12 | F2 | 179.7° | 180.0° |
| C1 | C11 | C12 | H1 | 180.0° | 180.0° |
| C11 | C1 | N1 | C2 | 165.5° | 33.7° |
| C11 | C1 | N1 | H12 | 14.5° | 146.3° |
| C11 | C1 | C15 | H14 | 179.2° | 180.0° |
| N1 | C1 | C11 | C12 | 179.5° | 180.0° |
| C1 | N1 | C2 | H12 | 180.0° | 180.0° |
| C1 | N1 | C2 | N2 | 175.0° | 5.5° |
| N1 | C1 | C11 | H1 | 0.5° | 0.0° |
| N1 | C1 | C15 | H14 | 1.1° | 0.0° |
| F2 | C12 | C11 | H1 | 0.3° | 0.0° |
| N1 | C2 | N2 | C3 | 179.3° | 179.9° |
| N2 | C2 | N1 | H12 | 5.0° | 174.4° |
| C2 | N2 | C3 | H13 | 179.5° | 179.9° |
| H2 | C7 | C10 | H9 | 63.6° | 179.6° |
| H2 | C7 | C10 | H10 | 56.4° | 60.5° |
| H2 | C7 | C10 | H11 | 176.3° | 59.6° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | H10 | H11 | 120.0° | 120.1° |
