69E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N28 | sing | 1.47Å | 1.45Å | |
| N28 | N27 | sing | 1.40Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.40Å | 1.40Å | |
| N7 | C5 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C26 | doub | 1.31Å | 1.30Å | Aromatic |
| O6 | C5 | doub | 1.21Å | 1.21Å | |
| C29 | C25 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.40Å | |
| C25 | C21 | sing | 1.48Å | 1.48Å | |
| C12 | C15 | sing | 1.48Å | 1.49Å | |
| N14 | C2 | sing | 1.47Å | 1.48Å | |
| C20 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.47Å | 1.48Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.30Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| N22 | N23 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N23 | sing | 1.37Å | 1.37Å | Aromatic |
| N23 | C24 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N28 | N27 | 126.2° | 125.9° |
| C30 | N28 | C29 | 124.4° | 125.9° |
| N28 | C30 | H20 | 109.5° | 109.5° |
| N28 | C30 | H21 | 109.5° | 109.5° |
| N28 | C30 | H22 | 109.5° | 109.5° |
| N27 | N28 | C29 | 109.4° | 108.2° |
| N28 | N27 | C26 | 108.1° | 108.5° |
| N28 | C29 | C25 | 106.3° | 107.6° |
| N28 | C29 | H19 | 126.9° | 126.2° |
| C8 | N7 | C5 | 125.5° | 118.4° |
| N7 | C8 | C9 | 118.1° | 120.5° |
| N7 | C8 | C13 | 120.2° | 119.4° |
| C8 | N7 | H10 | 117.2° | 120.8° |
| N7 | C5 | O6 | 119.6° | 120.2° |
| N7 | C5 | C4 | 117.4° | 119.5° |
| C5 | N7 | H10 | 117.2° | 120.8° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | C11 | 119.7° | 120.3° |
| C10 | C9 | H4 | 120.1° | 120.0° |
| C9 | C10 | H5 | 120.2° | 119.8° |
| C9 | C8 | C13 | 121.5° | 120.1° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| N27 | C26 | C25 | 107.4° | 108.1° |
| N27 | C26 | H18 | 126.3° | 125.9° |
| O6 | C5 | C4 | 123.0° | 120.3° |
| C29 | C25 | C26 | 108.8° | 107.5° |
| C29 | C25 | C21 | 126.5° | 126.3° |
| C25 | C29 | H19 | 126.8° | 126.2° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | H3 | 119.5° | 119.9° |
| C11 | C10 | H5 | 120.1° | 119.9° |
| C8 | C13 | C12 | 117.8° | 119.6° |
| C8 | C13 | N14 | 123.2° | 120.0° |
| C5 | C4 | C2 | 110.2° | 110.4° |
| C5 | C4 | H1 | 109.3° | 109.3° |
| C5 | C4 | H2 | 109.3° | 109.2° |
| C11 | C12 | C13 | 120.1° | 119.7° |
| C11 | C12 | C15 | 115.9° | 120.1° |
| C12 | C11 | H3 | 119.5° | 120.0° |
| C26 | C25 | C21 | 124.6° | 126.2° |
| C25 | C26 | H18 | 126.3° | 125.9° |
| C12 | C13 | N14 | 119.0° | 120.5° |
| C13 | C12 | C15 | 124.0° | 120.1° |
| C13 | N14 | C2 | 120.8° | 112.4° |
| C13 | N14 | H11 | 106.6° | 111.0° |
| C25 | C21 | C19 | 128.6° | 126.3° |
| C25 | C21 | N22 | 123.4° | 126.2° |
| C12 | C15 | C20 | 118.5° | 119.9° |
| C12 | C15 | C16 | 121.0° | 119.9° |
| N14 | C2 | C1 | 108.6° | 109.3° |
| N14 | C2 | C4 | 113.6° | 110.4° |
| N14 | C2 | H9 | 108.9° | 109.2° |
| C2 | N14 | H11 | 106.5° | 111.1° |
| C15 | C20 | C19 | 119.9° | 119.4° |
| C20 | C15 | C16 | 120.4° | 120.2° |
| C15 | C20 | H14 | 120.1° | 120.3° |
| C20 | C19 | C21 | 135.5° | 133.8° |
| C20 | C19 | C18 | 118.7° | 119.9° |
| C19 | C20 | H14 | 120.1° | 120.3° |
| C1 | C2 | C4 | 108.9° | 109.3° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 108.3° | 109.3° |
| C2 | C4 | H1 | 109.3° | 109.3° |
| C2 | C4 | H2 | 109.3° | 109.4° |
| C4 | C2 | H9 | 108.4° | 109.3° |
| C15 | C16 | C17 | 119.9° | 120.6° |
| C15 | C16 | H12 | 120.1° | 119.7° |
| C19 | C21 | N22 | 107.9° | 107.5° |
| C21 | C19 | C18 | 105.8° | 106.3° |
| C21 | N22 | N23 | 109.4° | 110.1° |
| C19 | C18 | C17 | 120.9° | 119.7° |
| C19 | C18 | N23 | 106.4° | 106.8° |
| N22 | N23 | C18 | 110.4° | 109.3° |
| N22 | N23 | C24 | 124.6° | 125.4° |
| C16 | C17 | C18 | 120.2° | 120.2° |
| C17 | C16 | H12 | 120.0° | 119.7° |
| C16 | C17 | H13 | 119.9° | 119.9° |
| C17 | C18 | N23 | 132.7° | 133.5° |
| C18 | C17 | H13 | 119.9° | 119.9° |
| C18 | N23 | C24 | 124.9° | 125.3° |
| N23 | C24 | H15 | 109.5° | 109.5° |
| N23 | C24 | H16 | 109.5° | 109.5° |
| N23 | C24 | H17 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.3° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.4° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.6° |
| H20 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N28 | N27 | C29 | 179.9° | 179.7° |
| C30 | N28 | N27 | C26 | 179.7° | 180.0° |
| C30 | N28 | C29 | C25 | 179.5° | 179.9° |
| C30 | N28 | C29 | H19 | 0.5° | 0.2° |
| N28 | C30 | H20 | H21 | 120.0° | 120.0° |
| N28 | C30 | H20 | H22 | 120.0° | 120.0° |
| N28 | C30 | H21 | H22 | 120.0° | 120.0° |
| N27 | N28 | C29 | C25 | 0.7° | 0.4° |
| N28 | N27 | C26 | C25 | 1.0° | 0.1° |
| N28 | N27 | C26 | H18 | 179.0° | 180.0° |
| N27 | N28 | C29 | H19 | 179.3° | 179.9° |
| N27 | N28 | C30 | H20 | 0.0° | 90.0° |
| N27 | N28 | C30 | H21 | 120.0° | 150.0° |
| N27 | N28 | C30 | H22 | 120.0° | 30.0° |
| C29 | N28 | N27 | C26 | 0.2° | 0.3° |
| N28 | C29 | C25 | H19 | 180.0° | 179.7° |
| N28 | C29 | C25 | C26 | 1.3° | 0.4° |
| N28 | C29 | C25 | C21 | 178.3° | 179.9° |
| C29 | N28 | C30 | H20 | 179.9° | 89.7° |
| C29 | N28 | C30 | H21 | 59.8° | 30.3° |
| C29 | N28 | C30 | H22 | 60.2° | 150.3° |
| C8 | N7 | C5 | H10 | 180.0° | 180.0° |
| N7 | C8 | C9 | C10 | 176.4° | 178.4° |
| N7 | C8 | C9 | C13 | 174.9° | 179.0° |
| C8 | N7 | C5 | O6 | 176.2° | 176.6° |
| C8 | N7 | C5 | C4 | 5.6° | 3.2° |
| N7 | C8 | C13 | C12 | 175.0° | 178.0° |
| N7 | C8 | C13 | N14 | 2.4° | 3.0° |
| N7 | C8 | C9 | H4 | 3.6° | 1.7° |
| C5 | N7 | C8 | C9 | 139.5° | 130.5° |
| N7 | C5 | O6 | C4 | 178.2° | 179.9° |
| C5 | N7 | C8 | C13 | 45.5° | 48.6° |
| N7 | C5 | C4 | C2 | 76.1° | 76.0° |
| N7 | C5 | C4 | H1 | 44.0° | 44.3° |
| N7 | C5 | C4 | H2 | 163.8° | 163.8° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 1.5° | 0.6° |
| C9 | C10 | C11 | C12 | 0.6° | 0.3° |
| C9 | C10 | C11 | H3 | 179.4° | 179.7° |
| C8 | C9 | C10 | C11 | 1.7° | 0.0° |
| C9 | C8 | C13 | C12 | 0.2° | 1.0° |
| C9 | C8 | C13 | N14 | 177.2° | 177.9° |
| C8 | C9 | C10 | H5 | 178.3° | 180.0° |
| C9 | C8 | N7 | H10 | 40.5° | 49.5° |
| N27 | C26 | C25 | C29 | 1.4° | 0.2° |
| N27 | C26 | C25 | H18 | 180.0° | 179.9° |
| N27 | C26 | C25 | C21 | 178.6° | 179.9° |
| O6 | C5 | C4 | C2 | 105.7° | 103.9° |
| O6 | C5 | C4 | H1 | 134.2° | 135.8° |
| O6 | C5 | C4 | H2 | 14.4° | 16.3° |
| O6 | C5 | N7 | H10 | 3.8° | 3.4° |
| C29 | C25 | C26 | C21 | 177.2° | 179.7° |
| C29 | C25 | C21 | C19 | 7.3° | 144.7° |
| C29 | C25 | C21 | N22 | 175.2° | 35.3° |
| C29 | C25 | C26 | H18 | 178.6° | 179.7° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | C15 | 179.9° | 180.0° |
| C11 | C10 | C9 | H4 | 178.4° | 180.0° |
| C8 | C13 | C12 | C11 | 0.9° | 0.7° |
| C8 | C13 | C12 | N14 | 177.5° | 178.9° |
| C8 | C13 | C12 | C15 | 179.9° | 179.3° |
| C8 | C13 | N14 | C2 | 56.9° | 78.4° |
| C13 | C8 | C9 | H4 | 178.5° | 179.3° |
| C13 | C8 | N7 | H10 | 134.5° | 131.5° |
| C8 | C13 | N14 | H11 | 64.7° | 46.7° |
| C5 | C4 | C2 | N14 | 54.0° | 43.8° |
| C5 | C4 | C2 | C1 | 67.1° | 76.5° |
| C5 | C4 | C2 | H1 | 120.1° | 120.3° |
| C5 | C4 | C2 | H2 | 120.1° | 120.1° |
| C5 | C4 | H1 | H2 | 119.6° | 119.4° |
| C5 | C4 | C2 | H9 | 175.2° | 163.9° |
| C4 | C5 | N7 | H10 | 174.5° | 176.7° |
| C11 | C12 | C13 | C15 | 179.2° | 180.0° |
| C11 | C12 | C13 | N14 | 178.4° | 178.2° |
| C11 | C12 | C15 | C20 | 69.0° | 55.5° |
| C11 | C12 | C15 | C16 | 108.9° | 124.2° |
| C12 | C11 | C10 | H5 | 179.4° | 179.7° |
| C26 | C25 | C21 | C19 | 169.3° | 35.0° |
| C26 | C25 | C21 | N22 | 8.1° | 145.0° |
| C26 | C25 | C29 | H19 | 178.8° | 179.9° |
| C12 | C13 | N14 | C2 | 125.8° | 102.7° |
| C13 | C12 | C15 | C20 | 111.8° | 124.5° |
| C13 | C12 | C15 | C16 | 70.3° | 55.8° |
| C13 | C12 | C11 | H3 | 179.3° | 179.9° |
| C12 | C13 | N14 | H11 | 112.7° | 132.2° |
| N14 | C13 | C12 | C15 | 2.5° | 1.8° |
| C13 | N14 | C2 | H11 | 121.6° | 125.0° |
| C13 | N14 | C2 | C1 | 146.8° | 164.4° |
| C13 | N14 | C2 | C4 | 25.5° | 44.2° |
| C13 | N14 | C2 | H9 | 95.4° | 76.0° |
| C25 | C21 | C19 | C20 | 2.1° | 0.2° |
| C25 | C21 | C19 | N22 | 177.8° | 179.9° |
| C25 | C21 | C19 | C18 | 178.4° | 180.0° |
| C25 | C21 | N22 | N23 | 178.7° | 180.0° |
| C21 | C25 | C26 | H18 | 1.4° | 0.0° |
| C21 | C25 | C29 | H19 | 1.7° | 0.2° |
| C12 | C15 | C20 | C16 | 177.9° | 179.7° |
| C12 | C15 | C20 | C19 | 178.3° | 179.8° |
| C12 | C15 | C16 | C17 | 177.5° | 180.0° |
| C15 | C12 | C11 | H3 | 0.1° | 0.0° |
| C12 | C15 | C16 | H12 | 2.5° | 0.0° |
| C12 | C15 | C20 | H14 | 1.7° | 0.1° |
| N14 | C2 | C1 | C4 | 124.1° | 120.9° |
| N14 | C2 | C1 | H9 | 118.2° | 119.5° |
| N14 | C2 | C4 | H9 | 121.2° | 120.2° |
| N14 | C2 | C4 | H1 | 66.1° | 76.5° |
| N14 | C2 | C4 | H2 | 174.1° | 163.9° |
| N14 | C2 | C1 | H6 | 180.0° | 60.9° |
| N14 | C2 | C1 | H7 | 60.0° | 59.1° |
| N14 | C2 | C1 | H8 | 60.0° | 179.0° |
| C15 | C20 | C19 | H14 | 180.0° | 179.7° |
| C15 | C20 | C19 | C21 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 0.7° | 0.5° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C20 | C15 | C16 | H12 | 179.6° | 179.7° |
| C19 | C20 | C15 | C16 | 0.4° | 0.5° |
| C20 | C19 | C21 | C18 | 179.5° | 179.8° |
| C20 | C19 | C21 | N22 | 179.9° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C20 | C19 | C18 | N23 | 179.9° | 179.8° |
| C1 | C2 | C4 | H9 | 117.7° | 119.6° |
| C1 | C2 | C4 | H1 | 172.8° | 163.2° |
| C1 | C2 | C4 | H2 | 53.0° | 43.6° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N14 | H11 | 25.3° | 39.4° |
| C2 | C4 | H1 | H2 | 119.7° | 119.6° |
| C4 | C2 | C1 | H6 | 55.9° | 60.0° |
| C4 | C2 | C1 | H7 | 64.1° | 180.0° |
| C4 | C2 | C1 | H8 | 175.9° | 60.1° |
| C4 | C2 | N14 | H11 | 96.0° | 80.8° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.1° |
| C15 | C16 | C17 | H13 | 179.1° | 180.0° |
| C16 | C15 | C20 | H14 | 179.6° | 179.8° |
| C19 | C21 | N22 | N23 | 0.7° | 0.1° |
| C21 | C19 | C18 | C17 | 179.8° | 179.9° |
| C21 | C19 | C18 | N23 | 0.3° | 0.0° |
| C21 | C19 | C20 | H14 | 0.1° | 0.1° |
| N22 | C21 | C19 | C18 | 0.7° | 0.0° |
| C21 | N22 | N23 | C18 | 0.6° | 0.1° |
| C21 | N22 | N23 | C24 | 179.0° | 180.0° |
| C19 | C18 | N23 | N22 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.1° |
| C19 | C18 | C17 | N23 | 179.9° | 179.9° |
| C19 | C18 | N23 | C24 | 179.4° | 180.0° |
| C19 | C18 | C17 | H13 | 179.4° | 180.0° |
| C18 | C19 | C20 | H14 | 179.3° | 179.8° |
| N22 | N23 | C18 | C17 | 179.7° | 180.0° |
| N22 | N23 | C18 | C24 | 179.5° | 179.9° |
| N22 | N23 | C24 | H15 | 0.0° | 89.9° |
| N22 | N23 | C24 | H16 | 120.0° | 30.0° |
| N22 | N23 | C24 | H17 | 120.0° | 150.1° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | N23 | 179.3° | 180.0° |
| C17 | C18 | N23 | C24 | 0.7° | 0.1° |
| C18 | C17 | C16 | H12 | 179.1° | 180.0° |
| N23 | C18 | C17 | H13 | 0.7° | 0.1° |
| C18 | N23 | C24 | H15 | 179.5° | 90.0° |
| C18 | N23 | C24 | H16 | 59.5° | 150.1° |
| C18 | N23 | C24 | H17 | 60.5° | 30.0° |
| N23 | C24 | H15 | H16 | 120.0° | 120.0° |
| N23 | C24 | H15 | H17 | 120.0° | 120.0° |
| N23 | C24 | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C2 | H9 | 55.1° | 43.7° |
| H2 | C4 | C2 | H9 | 64.7° | 75.9° |
| H3 | C11 | C10 | H5 | 0.6° | 0.3° |
| H4 | C9 | C10 | H5 | 1.6° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H6 | C1 | C2 | H9 | 61.8° | 179.6° |
| H7 | C1 | C2 | H9 | 178.2° | 60.4° |
| H8 | C1 | C2 | H9 | 58.2° | 59.5° |
| H9 | C2 | N14 | H11 | 143.1° | 159.0° |
| H12 | C16 | C17 | H13 | 0.9° | 0.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
