69R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C26 | sing | 1.35Å | 1.35Å | Aromatic |
| N25 | C24 | sing | 1.37Å | 1.35Å | Aromatic |
| C26 | N27 | doub | 1.31Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.39Å | Aromatic |
| N27 | C23 | sing | 1.34Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | N21 | sing | 1.47Å | 1.45Å | |
| N21 | C4 | sing | 1.39Å | 1.36Å | |
| C4 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.50Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C14 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | sing | 1.42Å | 1.49Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.37Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| O13 | H11 | sing | 0.97Å | 0.95Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| O20 | H14 | sing | 0.97Å | 0.95Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N25 | C24 | 108.4° | 107.2° |
| N25 | C26 | N27 | 108.5° | 108.7° |
| N25 | C26 | H8 | 125.8° | 125.7° |
| C26 | N25 | H17 | 125.8° | 126.4° |
| N25 | C24 | C23 | 107.4° | 106.8° |
| N25 | C24 | H16 | 126.3° | 126.6° |
| C24 | N25 | H17 | 125.8° | 126.4° |
| C26 | N27 | C23 | 108.3° | 109.2° |
| N27 | C26 | H8 | 125.8° | 125.6° |
| C24 | C23 | N27 | 107.4° | 108.1° |
| C24 | C23 | C22 | 126.0° | 126.0° |
| C23 | C24 | H16 | 126.3° | 126.6° |
| N27 | C23 | C22 | 126.7° | 125.9° |
| C23 | C22 | N21 | 111.1° | 109.5° |
| C23 | C22 | H6 | 109.1° | 109.4° |
| C23 | C22 | H7 | 109.1° | 109.5° |
| C22 | N21 | C4 | 128.9° | 119.9° |
| N21 | C22 | H6 | 109.1° | 109.5° |
| N21 | C22 | H7 | 109.1° | 109.5° |
| C22 | N21 | H15 | 104.4° | 120.0° |
| N21 | C4 | N5 | 117.4° | 126.4° |
| N21 | C4 | C3 | 130.3° | 126.3° |
| C4 | N21 | H15 | 104.4° | 120.1° |
| N5 | C4 | C3 | 112.2° | 107.4° |
| C4 | N5 | N6 | 106.8° | 108.4° |
| C4 | N5 | H9 | 126.6° | 125.8° |
| C4 | C3 | C14 | 131.9° | 126.4° |
| C4 | C3 | C2 | 101.0° | 107.3° |
| N5 | N6 | C2 | 112.1° | 108.8° |
| N6 | N5 | H9 | 126.6° | 125.8° |
| C16 | C15 | C14 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | H4 | 119.9° | 120.0° |
| C16 | C15 | H12 | 120.0° | 120.1° |
| C15 | C14 | C3 | 120.6° | 120.1° |
| C15 | C14 | C19 | 119.2° | 119.9° |
| C14 | C15 | H12 | 119.9° | 120.0° |
| C14 | C3 | C2 | 127.1° | 126.3° |
| C3 | C14 | C19 | 120.2° | 120.1° |
| C3 | C2 | N6 | 107.9° | 108.1° |
| C3 | C2 | C7 | 126.2° | 126.0° |
| C16 | C17 | O20 | 121.0° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C17 | C16 | H4 | 119.9° | 119.9° |
| C14 | C19 | C18 | 120.9° | 119.9° |
| C14 | C19 | H5 | 119.5° | 120.1° |
| O20 | C17 | C18 | 119.1° | 119.9° |
| C17 | O20 | H14 | 109.5° | 114.0° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | H13 | 120.1° | 119.9° |
| C18 | C19 | H5 | 119.5° | 120.0° |
| C19 | C18 | H13 | 120.1° | 120.0° |
| N6 | C2 | C7 | 125.8° | 125.9° |
| C2 | C7 | C8 | 119.0° | 120.1° |
| C2 | C7 | C12 | 121.3° | 120.1° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C8 | C7 | C12 | 119.6° | 119.8° |
| C7 | C8 | H10 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | H1 | 120.2° | 120.0° |
| C9 | C8 | H10 | 119.7° | 120.0° |
| C7 | C12 | C11 | 119.8° | 120.0° |
| C7 | C12 | H3 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | O13 | 120.6° | 119.9° |
| C10 | C9 | H1 | 120.3° | 119.9° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C12 | C11 | H2 | 119.6° | 120.0° |
| C11 | C12 | H3 | 120.1° | 120.0° |
| C11 | C10 | O13 | 119.7° | 120.0° |
| C10 | C11 | H2 | 119.5° | 120.0° |
| C10 | O13 | H11 | 109.5° | 114.0° |
| H6 | C22 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | N25 | C24 | H17 | 180.0° | 179.9° |
| N25 | C26 | N27 | H8 | 180.0° | 179.7° |
| C26 | N25 | C24 | C23 | 0.0° | 0.2° |
| N25 | C26 | N27 | C23 | 0.1° | 0.3° |
| C26 | N25 | C24 | H16 | 180.0° | 179.7° |
| C24 | N25 | C26 | N27 | 0.1° | 0.0° |
| N25 | C24 | C23 | H16 | 180.0° | 180.0° |
| N25 | C24 | C23 | N27 | 0.0° | 0.4° |
| N25 | C24 | C23 | C22 | 179.5° | 180.0° |
| C24 | N25 | C26 | H8 | 179.9° | 179.7° |
| C26 | N27 | C23 | C24 | 0.1° | 0.4° |
| C26 | N27 | C23 | C22 | 179.5° | 180.0° |
| N27 | C26 | N25 | H17 | 179.9° | 179.9° |
| C24 | C23 | N27 | C22 | 179.4° | 179.6° |
| C24 | C23 | C22 | N21 | 170.3° | 94.9° |
| C24 | C23 | C22 | H6 | 69.4° | 25.0° |
| C24 | C23 | C22 | H7 | 50.1° | 145.0° |
| C23 | C24 | N25 | H17 | 179.9° | 179.7° |
| N27 | C23 | C22 | N21 | 10.3° | 84.6° |
| N27 | C23 | C22 | H6 | 109.9° | 155.5° |
| N27 | C23 | C22 | H7 | 130.6° | 35.5° |
| C23 | N27 | C26 | H8 | 179.9° | 180.0° |
| N27 | C23 | C24 | H16 | 180.0° | 179.6° |
| C23 | C22 | N21 | H6 | 120.2° | 119.9° |
| C23 | C22 | N21 | H7 | 120.3° | 120.0° |
| C23 | C22 | N21 | C4 | 93.6° | 180.0° |
| C23 | C22 | H6 | H7 | 119.3° | 120.0° |
| C23 | C22 | N21 | H15 | 143.8° | 0.1° |
| C22 | C23 | C24 | H16 | 0.5° | 0.0° |
| C22 | N21 | C4 | H15 | 122.6° | 179.9° |
| C22 | N21 | C4 | N5 | 154.4° | 0.1° |
| C22 | N21 | C4 | C3 | 29.2° | 179.7° |
| N21 | C22 | H6 | H7 | 119.3° | 120.1° |
| N21 | C4 | N5 | C3 | 177.0° | 179.8° |
| N21 | C4 | N5 | N6 | 178.0° | 179.9° |
| N21 | C4 | C3 | C14 | 3.3° | 0.2° |
| N21 | C4 | C3 | C2 | 178.1° | 179.8° |
| C4 | N21 | C22 | H6 | 26.6° | 60.1° |
| C4 | N21 | C22 | H7 | 146.1° | 60.0° |
| N21 | C4 | N5 | H9 | 2.0° | 0.2° |
| C4 | N5 | N6 | H9 | 180.0° | 179.8° |
| N5 | C4 | C3 | C14 | 179.8° | 180.0° |
| N5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C4 | N5 | N6 | C2 | 0.2° | 0.4° |
| N5 | C4 | N21 | H15 | 31.8° | 179.9° |
| C3 | C4 | N5 | N6 | 0.9° | 0.2° |
| C4 | C3 | C14 | C15 | 127.4° | 115.8° |
| C4 | C3 | C14 | C2 | 178.3° | 180.0° |
| C4 | C3 | C14 | C19 | 54.0° | 64.9° |
| C4 | C3 | C2 | N6 | 1.6° | 0.2° |
| C4 | C3 | C2 | C7 | 179.0° | 180.0° |
| C3 | C4 | N5 | H9 | 179.0° | 180.0° |
| C3 | C4 | N21 | H15 | 151.8° | 0.2° |
| N5 | N6 | C2 | C3 | 1.2° | 0.4° |
| N5 | N6 | C2 | C7 | 178.7° | 179.9° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | C3 | 179.9° | 179.7° |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 1.3° | 0.5° |
| C15 | C16 | C17 | O20 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C14 | C3 | C19 | 178.6° | 179.3° |
| C15 | C14 | C3 | C2 | 54.3° | 64.2° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C19 | C18 | 2.1° | 0.7° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C15 | C14 | C19 | H5 | 177.9° | 179.7° |
| C3 | C14 | C19 | C18 | 179.2° | 180.0° |
| C14 | C3 | C2 | N6 | 179.7° | 179.7° |
| C14 | C3 | C2 | C7 | 2.2° | 0.0° |
| C3 | C14 | C19 | H5 | 0.8° | 0.4° |
| C3 | C14 | C15 | H12 | 0.1° | 0.2° |
| C2 | C3 | C14 | C19 | 124.3° | 115.0° |
| C3 | C2 | N6 | C7 | 177.5° | 179.8° |
| C3 | C2 | C7 | C8 | 132.0° | 35.3° |
| C3 | C2 | C7 | C12 | 46.3° | 145.0° |
| C16 | C17 | O20 | C18 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | H13 | 179.6° | 179.4° |
| C16 | C17 | O20 | H14 | 180.0° | 90.0° |
| C14 | C19 | C18 | C17 | 1.7° | 0.5° |
| C14 | C19 | C18 | H5 | 180.0° | 179.6° |
| C19 | C14 | C15 | H12 | 178.8° | 179.5° |
| C14 | C19 | C18 | H13 | 178.3° | 179.9° |
| O20 | C17 | C18 | C19 | 179.5° | 180.0° |
| O20 | C17 | C16 | H4 | 0.3° | 0.0° |
| O20 | C17 | C18 | H13 | 0.5° | 0.6° |
| C17 | C18 | C19 | H13 | 180.0° | 179.4° |
| C18 | C17 | C16 | H4 | 179.5° | 180.0° |
| C17 | C18 | C19 | H5 | 178.3° | 179.9° |
| C18 | C17 | O20 | H14 | 0.1° | 90.1° |
| N6 | C2 | C7 | C8 | 45.0° | 144.4° |
| N6 | C2 | C7 | C12 | 136.7° | 35.3° |
| C2 | N6 | N5 | H9 | 179.8° | 179.8° |
| C2 | C7 | C8 | C12 | 178.3° | 179.7° |
| C2 | C7 | C8 | C9 | 179.0° | 180.0° |
| C2 | C7 | C12 | C11 | 178.6° | 180.0° |
| C2 | C7 | C12 | H3 | 1.4° | 0.0° |
| C2 | C7 | C8 | H10 | 1.0° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C12 | C11 | 0.3° | 0.3° |
| C7 | C8 | C9 | H1 | 179.4° | 179.7° |
| C8 | C7 | C12 | H3 | 179.7° | 179.7° |
| C9 | C8 | C7 | C12 | 0.6° | 0.3° |
| C8 | C9 | C10 | H1 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C8 | C9 | C10 | O13 | 178.8° | 179.8° |
| C7 | C12 | C11 | H3 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C7 | C8 | H10 | 179.4° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | O13 | 179.0° | 180.0° |
| C9 | C10 | C11 | H2 | 179.9° | 179.8° |
| C10 | C9 | C8 | H10 | 179.5° | 180.0° |
| C9 | C10 | O13 | H11 | 180.0° | 90.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | O13 | 179.1° | 179.7° |
| C11 | C10 | C9 | H1 | 179.8° | 180.0° |
| C10 | C11 | C12 | H3 | 179.9° | 180.0° |
| C11 | C10 | O13 | H11 | 1.0° | 90.0° |
| O13 | C10 | C9 | H1 | 1.2° | 0.0° |
| O13 | C10 | C11 | H2 | 0.9° | 0.2° |
| H1 | C9 | C8 | H10 | 0.6° | 0.2° |
| H2 | C11 | C12 | H3 | 0.1° | 0.1° |
| H4 | C16 | C15 | H12 | 0.0° | 0.3° |
| H5 | C19 | C18 | H13 | 1.7° | 0.5° |
| H6 | C22 | N21 | H15 | 95.9° | 120.0° |
| H7 | C22 | N21 | H15 | 23.6° | 119.9° |
| H8 | C26 | N25 | H17 | 0.1° | 0.4° |
| H16 | C24 | N25 | H17 | 0.1° | 0.4° |
