EAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.32Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C13 | doub | 1.39Å | 1.52Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.32Å | Aromatic |
| C5 | C14 | sing | 1.38Å | 1.51Å | Aromatic |
| C16 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C24 | sing | 1.51Å | 1.52Å | |
| C9 | C18 | sing | 1.39Å | 1.52Å | Aromatic |
| C8 | C17 | doub | 1.39Å | 1.52Å | Aromatic |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | O3 | sing | 1.43Å | 1.40Å | |
| C22 | C14 | sing | 1.51Å | 1.54Å | |
| C22 | N4 | sing | 1.47Å | 1.44Å | |
| C22 | C15 | sing | 1.50Å | 1.51Å | |
| C13 | C17 | sing | 1.40Å | 1.33Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.54Å | |
| C14 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
| C24 | N4 | sing | 1.47Å | 1.44Å | |
| C17 | O1 | sing | 1.36Å | 1.39Å | |
| C18 | O3 | sing | 1.36Å | 1.40Å | |
| C18 | C10 | doub | 1.39Å | 1.32Å | Aromatic |
| N4 | C21 | sing | 1.35Å | 1.42Å | |
| C15 | C19 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N2 | doub | 1.32Å | 1.28Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | C20 | sing | 1.47Å | 1.52Å | |
| C21 | O2 | doub | 1.22Å | 1.20Å | |
| C20 | N3 | sing | 1.37Å | 1.60Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.45Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C12 | 119.3° | 121.7° |
| N1 | C11 | C3 | 120.7° | 120.7° |
| N1 | C11 | H13 | 119.7° | 119.7° |
| N1 | C12 | C16 | 123.4° | 120.7° |
| N1 | C12 | H14 | 118.3° | 119.6° |
| C11 | C3 | C7 | 118.2° | 119.2° |
| C11 | C3 | H4 | 120.9° | 120.4° |
| C3 | C11 | H13 | 119.6° | 119.6° |
| C2 | C1 | C4 | 120.1° | 120.2° |
| C1 | C2 | C8 | 119.6° | 120.3° |
| C2 | C1 | H2 | 119.9° | 119.9° |
| C1 | C2 | H3 | 120.2° | 119.8° |
| C1 | C4 | C13 | 121.0° | 119.9° |
| C4 | C1 | H2 | 119.9° | 119.8° |
| C1 | C4 | H5 | 119.5° | 120.1° |
| C12 | C16 | C7 | 117.7° | 119.2° |
| C12 | C16 | C24 | 120.5° | 120.4° |
| C16 | C12 | H14 | 118.3° | 119.6° |
| C2 | C8 | C17 | 119.5° | 120.1° |
| C8 | C2 | H3 | 120.2° | 119.9° |
| C2 | C8 | H9 | 120.3° | 120.0° |
| C3 | C7 | C16 | 120.7° | 118.4° |
| C7 | C3 | H4 | 120.9° | 120.4° |
| C3 | C7 | H8 | 119.6° | 120.8° |
| C4 | C13 | C17 | 118.1° | 119.7° |
| C4 | C13 | C19 | 120.5° | 120.1° |
| C13 | C4 | H5 | 119.6° | 120.0° |
| C9 | C5 | C14 | 120.8° | 120.0° |
| C5 | C9 | C18 | 120.2° | 120.0° |
| C9 | C5 | H6 | 119.6° | 119.9° |
| C5 | C9 | H11 | 119.9° | 120.0° |
| C5 | C14 | C22 | 121.4° | 119.9° |
| C5 | C14 | C6 | 118.6° | 120.1° |
| C14 | C5 | H6 | 119.6° | 120.0° |
| C7 | C16 | C24 | 121.8° | 120.4° |
| C16 | C7 | H8 | 119.6° | 120.8° |
| C16 | C24 | N4 | 114.5° | 109.5° |
| C16 | C24 | H19 | 108.2° | 109.5° |
| C16 | C24 | H20 | 108.2° | 109.5° |
| C9 | C18 | O3 | 121.8° | 120.1° |
| C9 | C18 | C10 | 119.6° | 119.9° |
| C18 | C9 | H11 | 119.9° | 120.0° |
| C8 | C17 | C13 | 121.6° | 119.8° |
| C8 | C17 | O1 | 118.1° | 120.1° |
| C17 | C8 | H9 | 120.3° | 120.0° |
| C23 | C25 | O3 | 107.7° | 109.5° |
| C25 | C23 | H16 | 109.5° | 109.5° |
| C25 | C23 | H17 | 109.5° | 109.5° |
| C25 | C23 | H18 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.9° | 109.5° |
| C23 | C25 | H22 | 109.9° | 109.4° |
| C25 | O3 | C18 | 118.6° | 117.0° |
| O3 | C25 | H21 | 109.9° | 109.4° |
| O3 | C25 | H22 | 109.9° | 109.5° |
| C14 | C22 | N4 | 103.7° | 110.1° |
| C14 | C22 | C15 | 107.2° | 110.1° |
| C22 | C14 | C6 | 120.0° | 120.0° |
| C14 | C22 | H15 | 111.9° | 110.1° |
| N4 | C22 | C15 | 107.5° | 106.0° |
| C22 | N4 | C24 | 126.3° | 125.8° |
| C22 | N4 | C21 | 111.3° | 108.3° |
| N4 | C22 | H15 | 113.6° | 110.1° |
| C22 | C15 | C19 | 151.5° | 147.4° |
| C22 | C15 | C20 | 105.4° | 106.8° |
| C15 | C22 | H15 | 112.4° | 110.2° |
| C17 | C13 | C19 | 121.1° | 120.2° |
| C13 | C17 | O1 | 120.2° | 120.1° |
| C13 | C19 | C15 | 122.4° | 126.3° |
| C13 | C19 | N2 | 113.3° | 126.3° |
| C14 | C6 | C10 | 121.0° | 120.0° |
| C14 | C6 | H7 | 119.5° | 120.0° |
| C24 | N4 | C21 | 122.1° | 125.9° |
| N4 | C24 | H19 | 108.2° | 109.4° |
| N4 | C24 | H20 | 108.2° | 109.5° |
| C17 | O1 | H1 | 109.5° | 114.0° |
| O3 | C18 | C10 | 118.5° | 120.1° |
| C18 | C10 | C6 | 119.7° | 120.0° |
| C18 | C10 | H12 | 120.1° | 120.0° |
| N4 | C21 | C20 | 103.9° | 110.4° |
| N4 | C21 | O2 | 129.1° | 124.8° |
| C19 | C15 | C20 | 102.9° | 105.8° |
| C15 | C19 | N2 | 124.0° | 107.4° |
| C15 | C20 | C21 | 111.8° | 108.5° |
| C15 | C20 | N3 | 106.1° | 106.2° |
| C19 | N2 | N3 | 103.5° | 110.8° |
| C10 | C6 | H7 | 119.5° | 120.0° |
| C6 | C10 | H12 | 120.1° | 120.0° |
| C20 | C21 | O2 | 127.0° | 124.8° |
| C21 | C20 | N3 | 142.1° | 145.3° |
| C20 | N3 | N2 | 103.4° | 109.9° |
| C20 | N3 | H10 | 128.3° | 125.0° |
| N2 | N3 | H10 | 128.3° | 125.1° |
| H16 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C3 | H13 | 180.0° | 179.9° |
| C11 | N1 | C12 | C16 | 0.0° | 1.0° |
| N1 | C11 | C3 | C7 | 0.1° | 0.1° |
| N1 | C11 | C3 | H4 | 179.9° | 179.7° |
| C11 | N1 | C12 | H14 | 180.0° | 180.0° |
| C12 | N1 | C11 | C3 | 0.0° | 0.7° |
| N1 | C12 | C16 | H14 | 180.0° | 179.0° |
| N1 | C12 | C16 | C7 | 0.1° | 0.7° |
| N1 | C12 | C16 | C24 | 178.4° | 180.0° |
| C12 | N1 | C11 | H13 | 180.0° | 179.4° |
| C11 | C3 | C7 | H4 | 180.0° | 179.7° |
| C11 | C3 | C7 | C16 | 0.3° | 0.2° |
| C11 | C3 | C7 | H8 | 179.7° | 179.7° |
| C2 | C1 | C4 | H2 | 180.0° | 179.7° |
| C1 | C2 | C8 | H3 | 180.0° | 179.9° |
| C2 | C1 | C4 | C13 | 0.8° | 0.0° |
| C1 | C2 | C8 | C17 | 0.4° | 0.0° |
| C2 | C1 | C4 | H5 | 179.2° | 180.0° |
| C1 | C2 | C8 | H9 | 179.6° | 180.0° |
| C4 | C1 | C2 | C8 | 0.2° | 0.0° |
| C1 | C4 | C13 | H5 | 180.0° | 180.0° |
| C1 | C4 | C13 | C17 | 2.6° | 0.0° |
| C1 | C4 | C13 | C19 | 176.9° | 180.0° |
| C4 | C1 | C2 | H3 | 179.7° | 180.0° |
| C12 | C16 | C7 | C3 | 0.3° | 0.1° |
| C12 | C16 | C7 | C24 | 178.2° | 179.4° |
| C12 | C16 | C24 | N4 | 79.5° | 90.0° |
| C12 | C16 | C7 | H8 | 179.7° | 180.0° |
| C12 | C16 | C24 | H19 | 159.8° | 30.0° |
| C12 | C16 | C24 | H20 | 41.2° | 150.0° |
| C2 | C8 | C17 | H9 | 180.0° | 180.0° |
| C2 | C8 | C17 | C13 | 2.3° | 0.0° |
| C2 | C8 | C17 | O1 | 180.0° | 180.0° |
| C8 | C2 | C1 | H2 | 179.7° | 179.8° |
| C3 | C7 | C16 | H8 | 180.0° | 179.9° |
| C3 | C7 | C16 | C24 | 178.5° | 179.5° |
| C7 | C3 | C11 | H13 | 179.9° | 180.0° |
| C4 | C13 | C17 | C8 | 3.2° | 0.1° |
| C4 | C13 | C17 | C19 | 174.4° | 180.0° |
| C4 | C13 | C17 | O1 | 179.1° | 179.9° |
| C4 | C13 | C19 | C15 | 8.8° | 44.7° |
| C4 | C13 | C19 | N2 | 166.6° | 135.3° |
| C13 | C4 | C1 | H2 | 179.3° | 179.8° |
| C9 | C5 | C14 | H6 | 180.0° | 179.8° |
| C5 | C9 | C18 | H11 | 180.0° | 180.0° |
| C9 | C5 | C14 | C22 | 179.2° | 180.0° |
| C9 | C5 | C14 | C6 | 0.2° | 0.1° |
| C5 | C9 | C18 | O3 | 179.6° | 180.0° |
| C5 | C9 | C18 | C10 | 0.1° | 0.0° |
| C14 | C5 | C9 | C18 | 0.0° | 0.0° |
| C5 | C14 | C22 | C6 | 179.4° | 179.9° |
| C5 | C14 | C22 | N4 | 114.7° | 134.4° |
| C5 | C14 | C22 | C15 | 131.7° | 109.0° |
| C5 | C14 | C6 | C10 | 0.5° | 0.1° |
| C5 | C14 | C6 | H7 | 179.5° | 179.9° |
| C14 | C5 | C9 | H11 | 180.0° | 180.0° |
| C5 | C14 | C22 | H15 | 8.1° | 12.8° |
| C7 | C16 | C24 | N4 | 102.3° | 89.4° |
| C16 | C7 | C3 | H4 | 179.7° | 179.9° |
| C7 | C16 | C12 | H14 | 179.9° | 179.7° |
| C7 | C16 | C24 | H19 | 18.4° | 150.7° |
| C7 | C16 | C24 | H20 | 136.9° | 30.6° |
| C16 | C24 | N4 | C22 | 84.6° | 90.0° |
| C16 | C24 | N4 | H19 | 120.7° | 120.0° |
| C16 | C24 | N4 | H20 | 120.7° | 120.0° |
| C16 | C24 | N4 | C21 | 101.9° | 90.0° |
| C24 | C16 | C7 | H8 | 1.5° | 0.6° |
| C24 | C16 | C12 | H14 | 1.6° | 0.9° |
| C16 | C24 | H19 | H20 | 117.7° | 120.0° |
| C9 | C18 | O3 | C25 | 1.3° | 180.0° |
| C9 | C18 | O3 | C10 | 179.5° | 180.0° |
| C9 | C18 | C10 | C6 | 0.4° | 0.0° |
| C18 | C9 | C5 | H6 | 180.0° | 179.8° |
| C9 | C18 | C10 | H12 | 179.6° | 180.0° |
| C8 | C17 | C13 | O1 | 177.6° | 180.0° |
| C8 | C17 | C13 | C19 | 177.6° | 180.0° |
| C8 | C17 | O1 | H1 | 180.0° | 90.0° |
| C17 | C8 | C2 | H3 | 179.6° | 179.9° |
| C23 | C25 | O3 | H21 | 119.7° | 120.0° |
| C23 | C25 | O3 | H22 | 119.7° | 120.0° |
| C23 | C25 | O3 | C18 | 172.7° | 180.0° |
| C25 | C23 | H16 | H17 | 120.0° | 120.0° |
| C25 | C23 | H16 | H18 | 120.1° | 120.0° |
| C25 | C23 | H17 | H18 | 120.0° | 120.0° |
| C23 | C25 | H21 | H22 | 120.8° | 120.0° |
| C25 | O3 | C18 | C10 | 178.2° | 0.0° |
| O3 | C25 | C23 | H16 | 180.0° | 180.0° |
| O3 | C25 | C23 | H17 | 60.0° | 60.0° |
| O3 | C25 | C23 | H18 | 60.0° | 60.0° |
| O3 | C25 | H21 | H22 | 120.9° | 120.0° |
| C14 | C22 | N4 | C15 | 113.3° | 119.1° |
| C14 | C22 | N4 | H15 | 121.7° | 121.6° |
| C14 | C22 | C15 | H15 | 123.3° | 121.7° |
| C14 | C22 | N4 | C24 | 65.1° | 60.8° |
| C14 | C22 | N4 | C21 | 109.1° | 119.1° |
| C14 | C22 | C15 | C19 | 67.2° | 60.9° |
| C14 | C22 | C15 | C20 | 107.6° | 119.2° |
| C22 | C14 | C6 | C10 | 178.9° | 180.0° |
| C22 | C14 | C5 | H6 | 0.8° | 0.2° |
| C22 | C14 | C6 | H7 | 1.1° | 0.2° |
| N4 | C22 | C15 | H15 | 125.7° | 119.2° |
| N4 | C22 | C14 | C6 | 64.6° | 45.7° |
| C22 | N4 | C24 | C21 | 173.5° | 180.0° |
| N4 | C22 | C15 | C19 | 178.1° | 180.0° |
| N4 | C22 | C15 | C20 | 3.3° | 0.1° |
| C22 | N4 | C21 | C20 | 3.3° | 0.0° |
| C22 | N4 | C21 | O2 | 177.8° | 180.0° |
| C22 | N4 | C24 | H19 | 154.7° | 30.0° |
| C22 | N4 | C24 | H20 | 36.1° | 150.0° |
| C22 | C15 | C19 | C13 | 8.6° | 0.1° |
| C15 | C22 | C14 | C6 | 48.9° | 70.9° |
| C15 | C22 | N4 | C24 | 178.4° | 179.9° |
| C15 | C22 | N4 | C21 | 4.2° | 0.0° |
| C22 | C15 | C19 | C20 | 174.9° | 179.9° |
| C22 | C15 | C19 | N2 | 176.5° | 179.9° |
| C22 | C15 | C20 | C21 | 1.4° | 0.1° |
| C22 | C15 | C20 | N3 | 178.2° | 180.0° |
| C17 | C13 | C19 | C15 | 177.0° | 135.2° |
| C17 | C13 | C19 | N2 | 7.6° | 44.8° |
| C13 | C17 | O1 | H1 | 2.3° | 90.0° |
| C17 | C13 | C4 | H5 | 177.4° | 180.0° |
| C13 | C17 | C8 | H9 | 177.7° | 180.0° |
| C19 | C13 | C17 | O1 | 4.8° | 0.0° |
| C13 | C19 | C15 | N2 | 174.9° | 180.0° |
| C13 | C19 | C15 | C20 | 176.6° | 180.0° |
| C13 | C19 | N2 | N3 | 177.0° | 180.0° |
| C19 | C13 | C4 | H5 | 3.1° | 0.0° |
| C14 | C6 | C10 | C18 | 0.6° | 0.1° |
| C14 | C6 | C10 | H7 | 180.0° | 179.8° |
| C6 | C14 | C5 | H6 | 179.8° | 179.7° |
| C14 | C6 | C10 | H12 | 179.4° | 179.9° |
| C6 | C14 | C22 | H15 | 172.5° | 167.3° |
| C24 | N4 | C21 | C20 | 177.7° | 180.0° |
| C24 | N4 | C21 | O2 | 3.4° | 0.0° |
| C24 | N4 | C22 | H15 | 56.7° | 60.8° |
| N4 | C24 | H19 | H20 | 117.7° | 120.0° |
| O1 | C17 | C8 | H9 | 0.0° | 0.0° |
| O3 | C18 | C10 | C6 | 179.9° | 180.0° |
| O3 | C18 | C9 | H11 | 0.4° | 0.0° |
| O3 | C18 | C10 | H12 | 0.1° | 0.0° |
| C18 | O3 | C25 | H21 | 67.5° | 60.0° |
| C18 | O3 | C25 | H22 | 53.0° | 60.0° |
| C18 | C10 | C6 | H12 | 180.0° | 180.0° |
| C18 | C10 | C6 | H7 | 179.4° | 179.9° |
| C10 | C18 | C9 | H11 | 179.9° | 180.0° |
| N4 | C21 | C20 | C15 | 1.1° | 0.0° |
| N4 | C21 | C20 | O2 | 178.9° | 180.0° |
| N4 | C21 | C20 | N3 | 179.6° | 180.0° |
| C21 | N4 | C22 | H15 | 129.2° | 119.2° |
| C21 | N4 | C24 | H19 | 18.9° | 150.0° |
| C21 | N4 | C24 | H20 | 137.4° | 30.0° |
| C19 | C15 | C20 | C21 | 178.8° | 180.0° |
| C19 | C15 | C20 | N3 | 0.7° | 0.0° |
| C15 | C19 | N2 | N3 | 1.7° | 0.0° |
| C19 | C15 | C22 | H15 | 56.1° | 60.8° |
| C20 | C15 | C19 | N2 | 1.6° | 0.0° |
| C15 | C20 | C21 | N3 | 179.3° | 180.0° |
| C15 | C20 | C21 | O2 | 180.0° | 180.0° |
| C15 | C20 | N3 | N2 | 0.1° | 0.0° |
| C20 | C15 | C22 | H15 | 129.1° | 119.1° |
| C15 | C20 | N3 | H10 | 179.9° | 179.9° |
| C19 | N2 | N3 | C20 | 0.9° | 0.0° |
| C19 | N2 | N3 | H10 | 179.0° | 179.9° |
| C21 | C20 | N3 | N2 | 179.4° | 180.0° |
| C21 | C20 | N3 | H10 | 0.6° | 0.0° |
| O2 | C21 | C20 | N3 | 0.7° | 0.0° |
| C20 | N3 | N2 | H10 | 180.0° | 180.0° |
| H2 | C1 | C2 | H3 | 0.3° | 0.3° |
| H2 | C1 | C4 | H5 | 0.7° | 0.2° |
| H3 | C2 | C8 | H9 | 0.4° | 0.0° |
| H4 | C3 | C7 | H8 | 0.3° | 0.0° |
| H4 | C3 | C11 | H13 | 0.1° | 0.3° |
| H6 | C5 | C9 | H11 | 0.0° | 0.2° |
| H7 | C6 | C10 | H12 | 0.6° | 0.1° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |
| H16 | C23 | C25 | H21 | 60.2° | 60.0° |
| H16 | C23 | C25 | H22 | 60.3° | 60.0° |
| H17 | C23 | C25 | H21 | 59.7° | 180.0° |
| H17 | C23 | C25 | H22 | 179.7° | 60.0° |
| H18 | C23 | C25 | H21 | 179.7° | 60.0° |
| H18 | C23 | C25 | H22 | 59.8° | 180.0° |
