EKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | N7 | sing | 1.29Å | 1.42Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.27Å | Aromatic |
| N7 | C3 | doub | 1.31Å | 1.28Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.53Å | |
| C17 | N18 | sing | 1.47Å | 1.49Å | |
| C9 | N4 | sing | 1.36Å | 1.31Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.49Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.48Å | 1.53Å | |
| N18 | C20 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | N10 | sing | 1.37Å | 1.33Å | |
| C5 | N6 | doub | 1.31Å | 1.29Å | Aromatic |
| N10 | C21 | sing | 1.47Å | 1.46Å | |
| C1 | N6 | sing | 1.33Å | 1.44Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| C22 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | O30 | sing | 1.36Å | 1.39Å | |
| C26 | C28 | sing | 1.52Å | 1.51Å | |
| O30 | C29 | sing | 1.44Å | 1.45Å | |
| C28 | C29 | sing | 1.55Å | 1.56Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N8 | C9 | 103.8° | 110.3° |
| N8 | N7 | C3 | 104.5° | 109.6° |
| N8 | C9 | N4 | 114.6° | 107.4° |
| N8 | C9 | H23 | 122.7° | 126.3° |
| N7 | C3 | N4 | 113.9° | 107.0° |
| N7 | C3 | C2 | 125.7° | 134.9° |
| C14 | C17 | N18 | 113.0° | 109.5° |
| C17 | C14 | C15 | 119.2° | 119.9° |
| C17 | C14 | C13 | 120.4° | 119.9° |
| C14 | C17 | H6 | 108.6° | 109.5° |
| C14 | C17 | H7 | 108.6° | 109.5° |
| C17 | N18 | C19 | 110.9° | 111.0° |
| C17 | N18 | C20 | 115.5° | 111.0° |
| N18 | C17 | H6 | 108.6° | 109.5° |
| N18 | C17 | H7 | 108.6° | 109.5° |
| C9 | N4 | C3 | 103.3° | 105.6° |
| C9 | N4 | C5 | 132.3° | 134.8° |
| N4 | C9 | H23 | 122.7° | 126.3° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C15 | C14 | C13 | 120.4° | 120.2° |
| C14 | C15 | H4 | 120.1° | 119.9° |
| C15 | C16 | C11 | 120.9° | 119.9° |
| C16 | C15 | H4 | 120.1° | 120.0° |
| C15 | C16 | H5 | 119.5° | 120.0° |
| C14 | C13 | C12 | 119.3° | 120.2° |
| C14 | C13 | H3 | 120.4° | 119.9° |
| C16 | C11 | C12 | 118.5° | 119.7° |
| C16 | C11 | C2 | 120.8° | 120.1° |
| C11 | C16 | H5 | 119.5° | 120.1° |
| N4 | C3 | C2 | 120.4° | 118.0° |
| C3 | N4 | C5 | 124.4° | 119.6° |
| C3 | C2 | C11 | 124.0° | 121.2° |
| C3 | C2 | C1 | 114.7° | 117.7° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C13 | C12 | H2 | 119.5° | 120.1° |
| C12 | C13 | H3 | 120.4° | 119.9° |
| N4 | C5 | N10 | 121.5° | 119.1° |
| N4 | C5 | N6 | 117.7° | 121.8° |
| C19 | N18 | C20 | 113.0° | 111.0° |
| N18 | C19 | H8 | 109.5° | 109.4° |
| N18 | C19 | H9 | 109.5° | 109.5° |
| N18 | C19 | H10 | 109.5° | 109.4° |
| C12 | C11 | C2 | 120.7° | 120.1° |
| C11 | C12 | H2 | 119.4° | 120.1° |
| C11 | C2 | C1 | 121.3° | 121.2° |
| N18 | C20 | H11 | 109.5° | 109.5° |
| N18 | C20 | H12 | 109.5° | 109.4° |
| N18 | C20 | H13 | 109.4° | 109.4° |
| C2 | C1 | N6 | 118.6° | 120.2° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| N10 | C5 | N6 | 120.8° | 119.1° |
| C5 | N10 | C21 | 122.8° | 120.0° |
| C5 | N10 | H24 | 106.0° | 120.0° |
| C5 | N6 | C1 | 124.1° | 122.8° |
| N10 | C21 | C22 | 112.4° | 109.4° |
| N10 | C21 | H14 | 108.7° | 109.5° |
| N10 | C21 | H15 | 108.7° | 109.5° |
| C21 | N10 | H24 | 106.1° | 120.0° |
| N6 | C1 | H1 | 120.7° | 119.9° |
| C23 | C24 | C25 | 120.9° | 119.8° |
| C24 | C23 | C22 | 121.1° | 120.4° |
| C24 | C23 | H16 | 119.5° | 119.8° |
| C23 | C24 | H17 | 119.6° | 120.2° |
| C24 | C25 | C26 | 117.1° | 120.0° |
| C25 | C24 | H17 | 119.5° | 120.1° |
| C24 | C25 | H18 | 121.4° | 120.1° |
| C23 | C22 | C21 | 121.7° | 119.9° |
| C23 | C22 | C27 | 117.4° | 120.2° |
| C22 | C23 | H16 | 119.4° | 119.8° |
| C21 | C22 | C27 | 120.9° | 119.9° |
| C22 | C21 | H14 | 108.7° | 109.5° |
| C22 | C21 | H15 | 108.7° | 109.5° |
| C22 | C27 | C26 | 121.2° | 118.9° |
| C22 | C27 | O30 | 124.6° | 129.9° |
| C25 | C26 | C27 | 122.1° | 120.8° |
| C25 | C26 | C28 | 132.0° | 132.2° |
| C26 | C25 | H18 | 121.5° | 120.0° |
| C26 | C27 | O30 | 114.1° | 111.2° |
| C27 | C26 | C28 | 105.8° | 107.0° |
| C27 | O30 | C29 | 100.5° | 109.1° |
| C26 | C28 | C29 | 97.8° | 102.0° |
| C26 | C28 | H19 | 112.3° | 110.9° |
| C26 | C28 | H20 | 112.3° | 110.9° |
| O30 | C29 | C28 | 105.3° | 102.7° |
| O30 | C29 | H21 | 110.5° | 111.1° |
| O30 | C29 | H22 | 110.5° | 110.7° |
| C29 | C28 | H19 | 112.3° | 111.0° |
| C29 | C28 | H20 | 112.3° | 110.9° |
| C28 | C29 | H21 | 110.5° | 110.7° |
| C28 | C29 | H22 | 110.5° | 110.7° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 110.8° |
| H21 | C29 | H22 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N8 | C9 | N4 | 1.2° | 0.0° |
| N8 | N7 | C3 | N4 | 0.4° | 0.0° |
| N8 | N7 | C3 | C2 | 178.5° | 179.9° |
| N7 | N8 | C9 | H23 | 178.8° | 180.0° |
| C9 | N8 | N7 | C3 | 0.9° | 0.0° |
| N8 | C9 | N4 | H23 | 180.0° | 179.9° |
| N8 | C9 | N4 | C3 | 0.9° | 0.0° |
| N8 | C9 | N4 | C5 | 179.6° | 180.0° |
| N7 | C3 | N4 | C9 | 0.2° | 0.0° |
| N7 | C3 | N4 | C2 | 178.2° | 179.9° |
| N7 | C3 | N4 | C5 | 179.0° | 180.0° |
| N7 | C3 | C2 | C11 | 0.0° | 0.1° |
| N7 | C3 | C2 | C1 | 179.5° | 179.9° |
| C14 | C17 | N18 | H6 | 120.5° | 120.1° |
| C14 | C17 | N18 | H7 | 120.5° | 120.0° |
| C17 | C14 | C15 | C13 | 179.9° | 180.0° |
| C17 | C14 | C15 | C16 | 178.4° | 179.7° |
| C17 | C14 | C13 | C12 | 178.8° | 180.0° |
| C14 | C17 | N18 | C19 | 152.9° | 170.0° |
| C14 | C17 | N18 | C20 | 76.9° | 66.0° |
| C17 | C14 | C13 | H3 | 1.2° | 0.0° |
| C17 | C14 | C15 | H4 | 1.6° | 0.0° |
| C14 | C17 | H6 | H7 | 118.4° | 120.0° |
| N18 | C17 | C14 | C15 | 100.2° | 90.0° |
| N18 | C17 | C14 | C13 | 79.6° | 90.0° |
| C17 | N18 | C19 | C20 | 131.5° | 124.0° |
| N18 | C17 | H6 | H7 | 118.4° | 120.0° |
| C17 | N18 | C19 | H8 | 180.0° | 60.0° |
| C17 | N18 | C19 | H9 | 60.0° | 180.0° |
| C17 | N18 | C19 | H10 | 60.0° | 60.0° |
| C17 | N18 | C20 | H11 | 180.0° | 59.9° |
| C17 | N18 | C20 | H12 | 60.0° | 180.0° |
| C17 | N18 | C20 | H13 | 60.0° | 60.0° |
| C9 | N4 | C3 | C5 | 178.8° | 180.0° |
| C9 | N4 | C3 | C2 | 177.9° | 179.9° |
| C9 | N4 | C5 | N10 | 0.2° | 0.1° |
| C9 | N4 | C5 | N6 | 179.5° | 179.9° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 1.6° | 0.7° |
| C15 | C14 | C13 | C12 | 1.0° | 0.0° |
| C15 | C14 | C13 | H3 | 179.0° | 180.0° |
| C14 | C15 | C16 | H5 | 178.4° | 180.0° |
| C15 | C14 | C17 | H6 | 20.3° | 30.0° |
| C15 | C14 | C17 | H7 | 139.2° | 150.0° |
| C16 | C15 | C14 | C13 | 1.5° | 0.4° |
| C15 | C16 | C11 | H5 | 180.0° | 179.3° |
| C15 | C16 | C11 | C12 | 1.3° | 0.6° |
| C15 | C16 | C11 | C2 | 180.0° | 179.7° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | H2 | 179.3° | 180.0° |
| C13 | C14 | C15 | H4 | 178.5° | 179.9° |
| C13 | C14 | C17 | H6 | 159.8° | 149.9° |
| C13 | C14 | C17 | H7 | 40.9° | 30.0° |
| C16 | C11 | C2 | C3 | 40.4° | 64.6° |
| C16 | C11 | C12 | C13 | 0.9° | 0.3° |
| C16 | C11 | C12 | C2 | 178.7° | 179.7° |
| C16 | C11 | C2 | C1 | 139.1° | 115.3° |
| C16 | C11 | C12 | H2 | 179.2° | 179.7° |
| C11 | C16 | C15 | H4 | 178.4° | 179.6° |
| N4 | C3 | C2 | C11 | 177.9° | 180.0° |
| N4 | C3 | C2 | C1 | 2.6° | 0.0° |
| C3 | N4 | C5 | N10 | 178.3° | 180.0° |
| C3 | N4 | C5 | N6 | 2.1° | 0.1° |
| C3 | N4 | C9 | H23 | 179.1° | 179.9° |
| C2 | C3 | N4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C11 | C12 | 141.0° | 115.0° |
| C3 | C2 | C11 | C1 | 179.5° | 180.0° |
| C3 | C2 | C1 | N6 | 1.5° | 0.0° |
| C3 | C2 | C1 | H1 | 178.5° | 179.8° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C2 | 179.6° | 180.0° |
| N4 | C5 | N10 | N6 | 179.7° | 180.0° |
| N4 | C5 | N10 | C21 | 175.0° | 180.0° |
| N4 | C5 | N6 | C1 | 3.3° | 0.0° |
| C5 | N4 | C9 | H23 | 0.4° | 0.1° |
| N4 | C5 | N10 | H24 | 63.1° | 0.0° |
| C19 | N18 | C17 | H6 | 86.6° | 50.0° |
| C19 | N18 | C17 | H7 | 32.3° | 70.0° |
| N18 | C19 | H8 | H9 | 120.0° | 120.0° |
| N18 | C19 | H8 | H10 | 120.0° | 119.9° |
| N18 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | N18 | C20 | H11 | 50.8° | 176.1° |
| C19 | N18 | C20 | H12 | 170.8° | 56.0° |
| C19 | N18 | C20 | H13 | 69.2° | 63.9° |
| C12 | C11 | C2 | C1 | 39.5° | 65.0° |
| C11 | C12 | C13 | H3 | 179.3° | 180.0° |
| C12 | C11 | C16 | H5 | 178.7° | 180.0° |
| C11 | C2 | C1 | N6 | 179.0° | 180.0° |
| C11 | C2 | C1 | H1 | 1.0° | 0.3° |
| C2 | C11 | C12 | H2 | 0.5° | 0.0° |
| C2 | C11 | C16 | H5 | 0.0° | 0.3° |
| C20 | N18 | C17 | H6 | 43.6° | 173.9° |
| C20 | N18 | C17 | H7 | 162.5° | 54.0° |
| C20 | N18 | C19 | H8 | 48.5° | 64.0° |
| C20 | N18 | C19 | H9 | 71.5° | 56.0° |
| C20 | N18 | C19 | H10 | 168.5° | 176.1° |
| N18 | C20 | H11 | H12 | 120.0° | 120.0° |
| N18 | C20 | H11 | H13 | 120.0° | 119.9° |
| N18 | C20 | H12 | H13 | 120.0° | 119.9° |
| C2 | C1 | N6 | C5 | 1.4° | 0.0° |
| C2 | C1 | N6 | H1 | 180.0° | 179.7° |
| C5 | N10 | C21 | H24 | 121.8° | 180.0° |
| N10 | C5 | N6 | C1 | 177.1° | 180.0° |
| C5 | N10 | C21 | C22 | 72.7° | 180.0° |
| C5 | N10 | C21 | H14 | 166.9° | 60.1° |
| C5 | N10 | C21 | H15 | 47.7° | 60.0° |
| N6 | C5 | N10 | C21 | 4.6° | 0.0° |
| C5 | N6 | C1 | H1 | 178.6° | 179.8° |
| N6 | C5 | N10 | H24 | 117.2° | 179.9° |
| N10 | C21 | C22 | C23 | 67.0° | 99.7° |
| N10 | C21 | C22 | H14 | 120.4° | 120.0° |
| N10 | C21 | C22 | H15 | 120.4° | 120.0° |
| N10 | C21 | C22 | C27 | 111.1° | 80.0° |
| N10 | C21 | H14 | H15 | 118.7° | 120.1° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C24 | C23 | C22 | H16 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 179.2° | 180.0° |
| C24 | C23 | C22 | C27 | 1.0° | 0.3° |
| C23 | C24 | C25 | C26 | 2.6° | 0.1° |
| C23 | C24 | C25 | H18 | 177.4° | 179.9° |
| C25 | C24 | C23 | C22 | 1.7° | 0.3° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.9° | 0.5° |
| C24 | C25 | C26 | C28 | 179.2° | 179.4° |
| C25 | C24 | C23 | H16 | 178.3° | 179.8° |
| C23 | C22 | C21 | C27 | 178.2° | 179.7° |
| C23 | C22 | C27 | C26 | 2.7° | 0.9° |
| C23 | C22 | C27 | O30 | 179.1° | 178.8° |
| C23 | C22 | C21 | H14 | 53.4° | 20.2° |
| C23 | C22 | C21 | H15 | 172.6° | 140.3° |
| C22 | C23 | C24 | H17 | 178.3° | 179.9° |
| C21 | C22 | C27 | C26 | 179.1° | 179.4° |
| C21 | C22 | C27 | O30 | 2.6° | 1.0° |
| C22 | C21 | H14 | H15 | 118.7° | 120.0° |
| C21 | C22 | C23 | H16 | 0.8° | 0.0° |
| C22 | C21 | N10 | H24 | 49.1° | 0.0° |
| C22 | C27 | C26 | C25 | 1.8° | 1.0° |
| C22 | C27 | C26 | O30 | 176.8° | 179.7° |
| C22 | C27 | C26 | C28 | 178.1° | 178.9° |
| C22 | C27 | O30 | C29 | 157.5° | 160.8° |
| C27 | C22 | C21 | H14 | 128.5° | 160.0° |
| C27 | C22 | C21 | H15 | 9.3° | 40.0° |
| C27 | C22 | C23 | H16 | 179.0° | 179.7° |
| C25 | C26 | C27 | C28 | 179.9° | 179.9° |
| C25 | C26 | C27 | O30 | 178.6° | 178.7° |
| C25 | C26 | C28 | C29 | 158.3° | 164.5° |
| C26 | C25 | C24 | H17 | 177.4° | 180.0° |
| C25 | C26 | C28 | H19 | 40.3° | 46.2° |
| C25 | C26 | C28 | H20 | 83.6° | 77.3° |
| C26 | C27 | O30 | C29 | 25.8° | 19.5° |
| C27 | C26 | C28 | C29 | 21.8° | 15.4° |
| C27 | C26 | C25 | H18 | 179.1° | 179.5° |
| C27 | C26 | C28 | H19 | 139.8° | 133.7° |
| C27 | C26 | C28 | H20 | 96.3° | 102.7° |
| O30 | C27 | C26 | C28 | 1.3° | 1.4° |
| C27 | O30 | C29 | C28 | 39.2° | 28.2° |
| C27 | O30 | C29 | H21 | 158.5° | 90.2° |
| C27 | O30 | C29 | H22 | 80.1° | 146.5° |
| C26 | C28 | C29 | O30 | 38.0° | 25.6° |
| C26 | C28 | C29 | H19 | 118.0° | 118.2° |
| C26 | C28 | C29 | H20 | 118.1° | 118.2° |
| C28 | C26 | C25 | H18 | 0.8° | 0.6° |
| C26 | C28 | H19 | H20 | 125.5° | 123.7° |
| C26 | C28 | C29 | H21 | 157.3° | 93.0° |
| C26 | C28 | C29 | H22 | 81.3° | 143.8° |
| O30 | C29 | C28 | H21 | 119.3° | 118.7° |
| O30 | C29 | C28 | H22 | 119.3° | 118.2° |
| O30 | C29 | C28 | H19 | 156.0° | 143.8° |
| O30 | C29 | C28 | H20 | 80.1° | 92.6° |
| O30 | C29 | H21 | H22 | 121.9° | 123.4° |
| C29 | C28 | H19 | H20 | 125.5° | 123.7° |
| C28 | C29 | H21 | H22 | 121.9° | 123.2° |
| H2 | C12 | C13 | H3 | 0.7° | 0.0° |
| H4 | C15 | C16 | H5 | 1.6° | 0.3° |
| H8 | C19 | H9 | H10 | 120.0° | 120.1° |
| H11 | C20 | H12 | H13 | 120.0° | 120.1° |
| H14 | C21 | N10 | H24 | 71.3° | 120.0° |
| H15 | C21 | N10 | H24 | 169.5° | 120.0° |
| H16 | C23 | C24 | H17 | 1.7° | 0.1° |
| H17 | C24 | C25 | H18 | 2.6° | 0.0° |
| H19 | C28 | C29 | H21 | 84.6° | 25.1° |
| H19 | C28 | C29 | H22 | 36.7° | 98.0° |
| H20 | C28 | C29 | H21 | 39.3° | 148.8° |
| H20 | C28 | C29 | H22 | 160.6° | 25.6° |
