EJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C24 | sing | 1.51Å | 1.48Å | |
| C24 | N3 | sing | 1.46Å | 1.45Å | |
| N2 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| N2 | C15 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| O1 | C17 | doub | 1.22Å | 1.22Å | |
| C15 | C17 | sing | 1.48Å | 1.44Å | |
| C15 | C11 | sing | 1.43Å | 1.42Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.72Å | |
| C16 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C17 | N5 | sing | 1.35Å | 1.38Å | |
| N1 | C1 | trip | 1.14Å | 1.16Å | |
| C11 | C19 | sing | 1.50Å | 1.47Å | |
| C1 | C10 | sing | 1.43Å | 1.42Å | |
| N5 | C20 | sing | 1.46Å | 1.45Å | |
| N5 | C22 | sing | 1.46Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | O3 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | C18 | sing | 1.53Å | 1.50Å | |
| O3 | C14 | sing | 1.36Å | 1.38Å | |
| C5 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.41Å | |
| C18 | N4 | sing | 1.35Å | 1.38Å | |
| C18 | O2 | doub | 1.21Å | 1.22Å | |
| N4 | C23 | sing | 1.47Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C4 | C7 | 120.1° | 120.0° |
| C4 | C2 | C3 | 119.8° | 119.9° |
| C2 | C4 | H1 | 120.0° | 120.0° |
| C4 | C2 | H13 | 120.1° | 120.0° |
| C4 | C7 | C12 | 120.0° | 120.0° |
| C7 | C4 | H1 | 119.9° | 120.0° |
| C4 | C7 | H4 | 120.0° | 120.0° |
| C2 | C3 | C6 | 120.1° | 120.0° |
| C3 | C2 | H13 | 120.1° | 120.0° |
| C2 | C3 | H14 | 119.9° | 120.0° |
| C7 | C12 | C6 | 120.0° | 119.9° |
| C7 | C12 | C24 | 120.6° | 120.0° |
| C12 | C7 | H4 | 120.0° | 119.9° |
| C3 | C6 | C12 | 120.0° | 120.0° |
| C3 | C6 | H3 | 120.0° | 120.0° |
| C6 | C3 | H14 | 119.9° | 120.0° |
| C6 | C12 | C24 | 119.4° | 120.0° |
| C12 | C6 | H3 | 120.0° | 120.0° |
| C12 | C24 | N3 | 110.2° | 109.4° |
| C12 | C24 | H11 | 109.3° | 109.5° |
| C12 | C24 | H12 | 109.3° | 109.4° |
| C24 | N3 | N2 | 119.3° | 124.8° |
| C24 | N3 | C16 | 127.3° | 124.8° |
| N3 | C24 | H11 | 109.3° | 109.5° |
| N3 | C24 | H12 | 109.3° | 109.5° |
| N3 | N2 | C15 | 103.6° | 109.8° |
| N2 | N3 | C16 | 113.4° | 110.3° |
| N2 | C15 | C17 | 124.0° | 132.9° |
| N2 | C15 | C11 | 112.6° | 107.2° |
| N3 | C16 | CL1 | 121.7° | 126.6° |
| N3 | C16 | C11 | 106.7° | 106.9° |
| O1 | C17 | C15 | 121.0° | 121.7° |
| O1 | C17 | N5 | 125.6° | 121.7° |
| C17 | C15 | C11 | 123.4° | 119.9° |
| C15 | C17 | N5 | 113.4° | 116.6° |
| C15 | C11 | C16 | 103.7° | 105.7° |
| C15 | C11 | C19 | 121.1° | 121.5° |
| CL1 | C16 | C11 | 131.5° | 126.5° |
| C16 | C11 | C19 | 135.2° | 132.8° |
| C17 | N5 | C20 | 121.0° | 123.0° |
| C17 | N5 | C22 | 118.3° | 118.5° |
| N1 | C1 | C10 | 179.7° | 179.9° |
| C11 | C19 | C20 | 107.3° | 108.8° |
| C11 | C19 | H16 | 110.0° | 109.6° |
| C11 | C19 | H17 | 110.0° | 109.6° |
| C1 | C10 | C9 | 120.5° | 120.0° |
| C1 | C10 | C5 | 119.8° | 120.1° |
| C20 | N5 | C22 | 119.7° | 118.5° |
| N5 | C20 | C19 | 113.4° | 113.1° |
| N5 | C20 | H6 | 108.5° | 108.7° |
| N5 | C20 | H7 | 108.5° | 108.6° |
| N5 | C22 | C21 | 111.1° | 109.4° |
| N5 | C22 | C18 | 111.3° | 109.7° |
| N5 | C22 | H10 | 107.2° | 109.3° |
| C22 | C21 | O3 | 116.0° | 110.5° |
| C21 | C22 | C18 | 113.9° | 109.6° |
| C22 | C21 | H8 | 107.8° | 109.3° |
| C22 | C21 | H9 | 107.8° | 109.3° |
| C21 | C22 | H10 | 106.4° | 109.4° |
| C21 | O3 | C14 | 115.7° | 117.1° |
| O3 | C21 | H8 | 107.8° | 109.4° |
| O3 | C21 | H9 | 107.8° | 109.2° |
| C19 | C20 | H6 | 108.5° | 108.8° |
| C19 | C20 | H7 | 108.5° | 108.8° |
| C20 | C19 | H16 | 110.0° | 109.6° |
| C20 | C19 | H17 | 110.0° | 109.6° |
| C10 | C9 | C14 | 119.4° | 119.8° |
| C9 | C10 | C5 | 119.7° | 119.9° |
| C10 | C9 | H15 | 120.3° | 120.1° |
| C9 | C14 | O3 | 116.3° | 120.3° |
| C9 | C14 | C13 | 121.9° | 120.0° |
| C14 | C9 | H15 | 120.3° | 120.1° |
| C10 | C5 | C8 | 120.1° | 120.0° |
| C10 | C5 | H2 | 119.9° | 119.9° |
| C22 | C18 | N4 | 115.1° | 119.6° |
| C22 | C18 | O2 | 121.3° | 120.2° |
| C18 | C22 | H10 | 106.6° | 109.5° |
| O3 | C14 | C13 | 121.8° | 119.7° |
| C5 | C8 | C13 | 121.2° | 120.1° |
| C8 | C5 | H2 | 119.9° | 120.0° |
| C5 | C8 | H5 | 119.4° | 120.0° |
| C14 | C13 | C8 | 117.6° | 120.2° |
| C14 | C13 | N4 | 120.9° | 119.3° |
| C8 | C13 | N4 | 121.5° | 120.5° |
| C13 | C8 | H5 | 119.4° | 120.0° |
| C13 | N4 | C18 | 124.7° | 119.4° |
| C13 | N4 | C23 | 116.0° | 120.3° |
| N4 | C18 | O2 | 123.6° | 120.2° |
| C18 | N4 | C23 | 118.9° | 120.3° |
| N4 | C23 | H18 | 109.5° | 109.5° |
| N4 | C23 | H19 | 109.5° | 109.5° |
| N4 | C23 | H20 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 108.8° |
| H8 | C21 | H9 | 109.5° | 109.1° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.7° |
| H18 | C23 | H19 | 109.4° | 109.4° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | C7 | H1 | 180.0° | 179.7° |
| C4 | C2 | C3 | H13 | 180.0° | 180.0° |
| C2 | C4 | C7 | C12 | 0.1° | 0.0° |
| C4 | C2 | C3 | C6 | 0.0° | 0.0° |
| C2 | C4 | C7 | H4 | 179.9° | 180.0° |
| C4 | C2 | C3 | H14 | 180.0° | 180.0° |
| C7 | C4 | C2 | C3 | 0.0° | 0.0° |
| C4 | C7 | C12 | H4 | 180.0° | 180.0° |
| C4 | C7 | C12 | C6 | 0.0° | 0.0° |
| C4 | C7 | C12 | C24 | 179.9° | 180.0° |
| C7 | C4 | C2 | H13 | 180.0° | 180.0° |
| C2 | C3 | C6 | H14 | 180.0° | 180.0° |
| C2 | C3 | C6 | C12 | 0.1° | 0.0° |
| C3 | C2 | C4 | H1 | 180.0° | 179.7° |
| C2 | C3 | C6 | H3 | 179.9° | 179.9° |
| C7 | C12 | C6 | C3 | 0.1° | 0.0° |
| C7 | C12 | C6 | C24 | 179.9° | 180.0° |
| C7 | C12 | C24 | N3 | 94.6° | 90.0° |
| C12 | C7 | C4 | H1 | 179.9° | 179.7° |
| C7 | C12 | C6 | H3 | 179.9° | 179.9° |
| C7 | C12 | C24 | H11 | 145.3° | 30.0° |
| C7 | C12 | C24 | H12 | 25.5° | 150.0° |
| C3 | C6 | C12 | H3 | 180.0° | 179.9° |
| C3 | C6 | C12 | C24 | 180.0° | 180.0° |
| C6 | C3 | C2 | H13 | 179.9° | 180.0° |
| C6 | C12 | C24 | N3 | 85.5° | 90.0° |
| C6 | C12 | C7 | H4 | 180.0° | 180.0° |
| C6 | C12 | C24 | H11 | 34.7° | 150.0° |
| C6 | C12 | C24 | H12 | 154.4° | 30.0° |
| C12 | C6 | C3 | H14 | 179.9° | 180.0° |
| C12 | C24 | N3 | H11 | 120.1° | 120.0° |
| C12 | C24 | N3 | H12 | 120.1° | 120.0° |
| C12 | C24 | N3 | N2 | 85.9° | 90.3° |
| C12 | C24 | N3 | C16 | 94.2° | 90.0° |
| C24 | C12 | C6 | H3 | 0.0° | 0.0° |
| C24 | C12 | C7 | H4 | 0.1° | 0.1° |
| C12 | C24 | H11 | H12 | 119.7° | 120.0° |
| C24 | N3 | N2 | C16 | 179.9° | 179.7° |
| C24 | N3 | N2 | C15 | 180.0° | 179.5° |
| C24 | N3 | C16 | CL1 | 0.0° | 0.0° |
| C24 | N3 | C16 | C11 | 180.0° | 179.9° |
| N3 | C24 | H11 | H12 | 119.7° | 120.1° |
| N3 | N2 | C15 | C17 | 179.9° | 179.6° |
| N3 | N2 | C15 | C11 | 0.1° | 0.6° |
| N2 | N3 | C16 | CL1 | 179.9° | 179.7° |
| N2 | N3 | C16 | C11 | 0.1° | 0.4° |
| N2 | N3 | C24 | H11 | 154.0° | 29.6° |
| N2 | N3 | C24 | H12 | 34.2° | 149.7° |
| C15 | N2 | N3 | C16 | 0.1° | 0.2° |
| N2 | C15 | C17 | O1 | 6.1° | 8.2° |
| N2 | C15 | C17 | C11 | 179.7° | 179.7° |
| N2 | C15 | C11 | C16 | 0.1° | 0.9° |
| N2 | C15 | C17 | N5 | 174.2° | 171.7° |
| N2 | C15 | C11 | C19 | 180.0° | 178.8° |
| N3 | C16 | C11 | C15 | 0.0° | 0.7° |
| N3 | C16 | CL1 | C11 | 180.0° | 179.9° |
| N3 | C16 | C11 | C19 | 179.9° | 178.9° |
| C16 | N3 | C24 | H11 | 25.9° | 150.0° |
| C16 | N3 | C24 | H12 | 145.7° | 29.9° |
| O1 | C17 | C15 | N5 | 179.8° | 179.9° |
| O1 | C17 | C15 | C11 | 173.6° | 171.5° |
| O1 | C17 | N5 | C20 | 161.0° | 166.9° |
| O1 | C17 | N5 | C22 | 7.5° | 13.1° |
| C17 | C15 | C11 | C16 | 179.8° | 179.4° |
| C17 | C15 | C11 | C19 | 0.3° | 1.0° |
| C15 | C17 | N5 | C20 | 19.2° | 13.0° |
| C15 | C17 | N5 | C22 | 172.2° | 167.0° |
| C15 | C11 | C16 | CL1 | 180.0° | 179.3° |
| C15 | C11 | C16 | C19 | 179.9° | 179.6° |
| C11 | C15 | C17 | N5 | 6.1° | 8.6° |
| C15 | C11 | C19 | C20 | 26.9° | 28.0° |
| C15 | C11 | C19 | H16 | 146.6° | 147.8° |
| C15 | C11 | C19 | H17 | 92.7° | 91.8° |
| CL1 | C16 | C11 | C19 | 0.1° | 1.1° |
| C16 | C11 | C19 | C20 | 152.9° | 152.5° |
| C16 | C11 | C19 | H16 | 33.3° | 32.6° |
| C16 | C11 | C19 | H17 | 87.4° | 87.8° |
| C17 | N5 | C20 | C22 | 168.4° | 179.9° |
| C17 | N5 | C22 | C21 | 110.4° | 60.0° |
| C17 | N5 | C20 | C19 | 49.4° | 42.1° |
| C17 | N5 | C22 | C18 | 121.6° | 60.2° |
| C17 | N5 | C20 | H6 | 169.9° | 163.1° |
| C17 | N5 | C20 | H7 | 71.2° | 78.7° |
| C17 | N5 | C22 | H10 | 5.5° | 179.7° |
| N1 | C1 | C10 | C9 | 146.0° | 64.2° |
| N1 | C1 | C10 | C5 | 33.9° | 115.7° |
| C11 | C19 | C20 | N5 | 49.1° | 46.0° |
| C11 | C19 | C20 | H16 | 119.7° | 119.8° |
| C11 | C19 | C20 | H17 | 119.6° | 119.8° |
| C11 | C19 | C20 | H6 | 169.6° | 166.9° |
| C11 | C19 | C20 | H7 | 71.5° | 74.8° |
| C11 | C19 | H16 | H17 | 121.0° | 120.3° |
| C1 | C10 | C9 | C5 | 179.9° | 179.9° |
| C1 | C10 | C9 | C14 | 180.0° | 179.4° |
| C1 | C10 | C5 | C8 | 180.0° | 179.9° |
| C1 | C10 | C5 | H2 | 0.0° | 0.2° |
| C1 | C10 | C9 | H15 | 0.0° | 0.1° |
| C20 | N5 | C22 | C21 | 58.3° | 120.0° |
| N5 | C20 | C19 | H6 | 120.6° | 120.9° |
| N5 | C20 | C19 | H7 | 120.6° | 120.8° |
| C20 | N5 | C22 | C18 | 69.7° | 119.7° |
| N5 | C20 | H6 | H7 | 118.2° | 118.1° |
| C20 | N5 | C22 | H10 | 174.2° | 0.3° |
| N5 | C20 | C19 | H16 | 168.7° | 165.8° |
| N5 | C20 | C19 | H17 | 70.6° | 73.8° |
| N5 | C22 | C21 | C18 | 126.5° | 120.3° |
| N5 | C22 | C21 | H10 | 116.3° | 119.6° |
| N5 | C22 | C21 | O3 | 168.0° | 164.1° |
| C22 | N5 | C20 | C19 | 142.3° | 137.8° |
| N5 | C22 | C18 | H10 | 116.5° | 119.9° |
| N5 | C22 | C18 | N4 | 164.9° | 165.6° |
| N5 | C22 | C18 | O2 | 14.4° | 14.6° |
| C22 | N5 | C20 | H6 | 21.7° | 16.9° |
| C22 | N5 | C20 | H7 | 97.2° | 101.4° |
| N5 | C22 | C21 | H8 | 71.1° | 75.5° |
| N5 | C22 | C21 | H9 | 47.1° | 43.9° |
| C22 | C21 | O3 | H8 | 120.9° | 120.4° |
| C22 | C21 | O3 | H9 | 120.9° | 120.3° |
| C21 | C22 | C18 | H10 | 117.0° | 120.0° |
| C22 | C21 | O3 | C14 | 42.5° | 43.7° |
| C21 | C22 | C18 | N4 | 68.7° | 74.3° |
| C21 | C22 | C18 | O2 | 112.0° | 105.5° |
| C22 | C21 | H8 | H9 | 117.1° | 119.5° |
| C21 | O3 | C14 | C9 | 111.5° | 104.5° |
| O3 | C21 | C22 | C18 | 41.5° | 43.8° |
| C21 | O3 | C14 | C13 | 68.7° | 76.0° |
| O3 | C21 | H8 | H9 | 117.0° | 119.4° |
| O3 | C21 | C22 | H10 | 75.7° | 76.2° |
| C19 | C20 | H6 | H7 | 118.2° | 118.3° |
| C20 | C19 | H16 | H17 | 121.0° | 120.4° |
| C10 | C9 | C14 | H15 | 180.0° | 179.5° |
| C10 | C9 | C14 | O3 | 179.9° | 179.4° |
| C9 | C10 | C5 | C8 | 0.1° | 0.2° |
| C10 | C9 | C14 | C13 | 0.1° | 1.0° |
| C9 | C10 | C5 | H2 | 180.0° | 179.9° |
| C14 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C14 | O3 | C13 | 179.8° | 179.5° |
| C9 | C14 | C13 | C8 | 0.2° | 0.8° |
| C9 | C14 | C13 | N4 | 179.9° | 179.1° |
| C10 | C5 | C8 | H2 | 180.0° | 179.7° |
| C10 | C5 | C8 | C13 | 0.1° | 0.4° |
| C10 | C5 | C8 | H5 | 179.8° | 179.6° |
| C5 | C10 | C9 | H15 | 179.9° | 180.0° |
| C22 | C18 | N4 | C13 | 4.0° | 3.3° |
| C22 | C18 | N4 | O2 | 179.3° | 179.8° |
| C22 | C18 | N4 | C23 | 177.3° | 176.7° |
| C18 | C22 | C21 | H8 | 162.4° | 164.2° |
| C18 | C22 | C21 | H9 | 79.5° | 76.4° |
| O3 | C14 | C13 | C8 | 180.0° | 179.6° |
| O3 | C14 | C13 | N4 | 0.4° | 0.4° |
| C14 | O3 | C21 | H8 | 78.4° | 76.7° |
| C14 | O3 | C21 | H9 | 163.5° | 163.9° |
| O3 | C14 | C9 | H15 | 0.1° | 0.0° |
| C5 | C8 | C13 | C14 | 0.2° | 0.1° |
| C5 | C8 | C13 | H5 | 180.0° | 180.0° |
| C5 | C8 | C13 | N4 | 179.9° | 179.8° |
| C14 | C13 | C8 | N4 | 179.7° | 179.9° |
| C14 | C13 | N4 | C18 | 45.7° | 48.8° |
| C14 | C13 | N4 | C23 | 127.8° | 131.2° |
| C14 | C13 | C8 | H5 | 179.8° | 179.9° |
| C13 | C14 | C9 | H15 | 179.9° | 179.5° |
| C8 | C13 | N4 | C18 | 133.9° | 131.3° |
| C8 | C13 | N4 | C23 | 52.6° | 48.7° |
| C13 | C8 | C5 | H2 | 179.9° | 179.9° |
| C13 | N4 | C18 | C23 | 173.3° | 180.0° |
| C13 | N4 | C18 | O2 | 176.7° | 176.5° |
| N4 | C13 | C8 | H5 | 0.1° | 0.1° |
| C13 | N4 | C23 | H18 | 180.0° | 90.0° |
| C13 | N4 | C23 | H19 | 60.0° | 150.0° |
| C13 | N4 | C23 | H20 | 60.0° | 30.1° |
| N4 | C18 | C22 | H10 | 48.3° | 45.7° |
| C18 | N4 | C23 | H18 | 6.1° | 90.0° |
| C18 | N4 | C23 | H19 | 126.1° | 30.0° |
| C18 | N4 | C23 | H20 | 113.9° | 150.0° |
| O2 | C18 | N4 | C23 | 3.4° | 3.5° |
| O2 | C18 | C22 | H10 | 130.9° | 134.5° |
| N4 | C23 | H18 | H19 | 120.0° | 120.0° |
| N4 | C23 | H18 | H20 | 120.0° | 120.0° |
| N4 | C23 | H19 | H20 | 120.0° | 120.0° |
| H1 | C4 | C7 | H4 | 0.1° | 0.2° |
| H1 | C4 | C2 | H13 | 0.0° | 0.3° |
| H2 | C5 | C8 | H5 | 0.1° | 0.1° |
| H3 | C6 | C3 | H14 | 0.1° | 0.1° |
| H6 | C20 | C19 | H16 | 70.7° | 73.3° |
| H6 | C20 | C19 | H17 | 50.0° | 47.2° |
| H7 | C20 | C19 | H16 | 48.2° | 45.1° |
| H7 | C20 | C19 | H17 | 168.9° | 165.5° |
| H8 | C21 | C22 | H10 | 45.3° | 44.2° |
| H9 | C21 | C22 | H10 | 163.4° | 163.6° |
| H13 | C2 | C3 | H14 | 0.0° | 0.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
