86G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N11 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | C8 | sing | 1.41Å | 1.36Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | O23 | sing | 1.43Å | 1.45Å | |
| C22 | C18 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C7 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.29Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C15 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| C4 | N3 | sing | 1.40Å | 1.40Å | |
| C4 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C12 | C8 | 107.9° | 108.1° |
| C12 | N11 | N10 | 107.4° | 108.5° |
| N11 | C12 | H4 | 126.0° | 125.9° |
| C12 | C8 | C7 | 126.1° | 126.2° |
| C12 | C8 | C9 | 107.1° | 107.6° |
| C8 | C12 | H4 | 126.1° | 125.9° |
| N11 | N10 | C9 | 110.3° | 108.2° |
| N11 | N10 | H3 | 124.9° | 125.9° |
| C5 | C6 | C7 | 117.8° | 120.0° |
| C6 | C5 | C4 | 121.9° | 120.0° |
| C6 | C5 | H1 | 119.0° | 120.0° |
| C5 | C6 | H2 | 121.1° | 120.0° |
| C6 | C7 | C8 | 121.4° | 120.0° |
| C6 | C7 | C13 | 119.8° | 119.9° |
| C7 | C6 | H2 | 121.1° | 120.0° |
| O1 | C2 | C15 | 119.9° | 120.0° |
| O1 | C2 | N3 | 124.7° | 120.0° |
| C5 | C4 | N3 | 125.9° | 119.9° |
| C5 | C4 | C14 | 119.5° | 120.1° |
| C4 | C5 | H1 | 119.1° | 120.0° |
| O23 | C22 | C18 | 108.2° | 109.5° |
| C22 | O23 | C24 | 118.1° | 114.0° |
| O23 | C22 | H18 | 109.8° | 109.5° |
| O23 | C22 | H19 | 109.8° | 109.5° |
| C22 | C18 | C17 | 122.2° | 120.0° |
| C22 | C18 | C19 | 117.7° | 120.0° |
| C18 | C22 | H18 | 109.8° | 109.4° |
| C18 | C22 | H19 | 109.8° | 109.5° |
| C7 | C8 | C9 | 126.7° | 126.2° |
| C8 | C7 | C13 | 118.7° | 120.0° |
| C8 | C9 | N10 | 107.3° | 107.6° |
| C8 | C9 | H14 | 126.3° | 126.2° |
| O23 | C24 | H10 | 109.5° | 109.5° |
| O23 | C24 | H11 | 109.5° | 109.5° |
| O23 | C24 | H12 | 109.5° | 109.4° |
| C7 | C13 | C14 | 121.5° | 120.0° |
| C7 | C13 | H15 | 119.2° | 120.0° |
| C9 | N10 | H3 | 124.9° | 125.8° |
| N10 | C9 | H14 | 126.4° | 126.2° |
| C18 | C17 | C16 | 118.4° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H7 | 120.8° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | C21 | 121.2° | 120.0° |
| C16 | C17 | H7 | 120.8° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C18 | C19 | H8 | 119.6° | 120.0° |
| C15 | C2 | N3 | 115.4° | 120.0° |
| C2 | C15 | C16 | 107.8° | 109.5° |
| C2 | C15 | H5 | 109.9° | 109.5° |
| C2 | C15 | H6 | 109.9° | 109.5° |
| C2 | N3 | C4 | 126.3° | 120.0° |
| C2 | N3 | H13 | 116.8° | 120.0° |
| N3 | C4 | C14 | 114.5° | 119.9° |
| C4 | N3 | H13 | 116.9° | 120.0° |
| C4 | C14 | C13 | 119.3° | 120.0° |
| C4 | C14 | H16 | 120.4° | 120.0° |
| C15 | C16 | C21 | 118.6° | 120.0° |
| C16 | C15 | H5 | 109.9° | 109.5° |
| C16 | C15 | H6 | 109.9° | 109.5° |
| C16 | C21 | C20 | 119.3° | 120.0° |
| C16 | C21 | H9 | 120.3° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | H8 | 119.6° | 119.9° |
| C19 | C20 | H17 | 119.9° | 120.0° |
| C14 | C13 | H15 | 119.2° | 120.0° |
| C13 | C14 | H16 | 120.4° | 120.0° |
| C20 | C21 | H9 | 120.3° | 120.0° |
| C21 | C20 | H17 | 120.0° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C12 | C8 | H4 | 180.0° | 179.9° |
| N11 | C12 | C8 | C7 | 178.1° | 180.0° |
| N11 | C12 | C8 | C9 | 1.6° | 0.2° |
| C12 | N11 | N10 | C9 | 1.1° | 0.1° |
| C12 | N11 | N10 | H3 | 178.9° | 179.9° |
| C8 | C12 | N11 | N10 | 0.4° | 0.2° |
| C12 | C8 | C7 | C6 | 4.1° | 0.3° |
| C12 | C8 | C7 | C9 | 175.8° | 179.8° |
| C12 | C8 | C7 | C13 | 175.5° | 179.7° |
| C12 | C8 | C9 | N10 | 2.3° | 0.2° |
| C12 | C8 | C9 | H14 | 177.7° | 179.7° |
| N11 | N10 | C9 | C8 | 2.1° | 0.1° |
| N11 | N10 | C9 | H3 | 180.0° | 179.9° |
| N10 | N11 | C12 | H4 | 179.6° | 179.9° |
| N11 | N10 | C9 | H14 | 177.9° | 179.8° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 177.2° | 180.0° |
| C5 | C6 | C7 | C13 | 2.3° | 0.0° |
| C6 | C5 | C4 | N3 | 179.6° | 180.0° |
| C6 | C5 | C4 | C14 | 3.3° | 0.3° |
| C7 | C6 | C5 | C4 | 3.0° | 0.0° |
| C6 | C7 | C8 | C13 | 179.5° | 179.9° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C13 | C14 | 2.0° | 0.3° |
| C7 | C6 | C5 | H1 | 177.0° | 180.0° |
| C6 | C7 | C13 | H15 | 178.1° | 180.0° |
| O1 | C2 | C15 | N3 | 179.4° | 179.7° |
| O1 | C2 | N3 | C4 | 2.3° | 5.4° |
| O1 | C2 | C15 | C16 | 69.3° | 0.3° |
| O1 | C2 | C15 | H5 | 171.0° | 120.3° |
| O1 | C2 | C15 | H6 | 50.4° | 119.8° |
| O1 | C2 | N3 | H13 | 177.7° | 174.6° |
| C5 | C4 | N3 | C2 | 8.9° | 33.4° |
| C5 | C4 | N3 | C14 | 177.2° | 179.8° |
| C5 | C4 | C14 | C13 | 2.8° | 0.5° |
| C4 | C5 | C6 | H2 | 177.0° | 179.9° |
| C5 | C4 | N3 | H13 | 171.1° | 146.5° |
| C5 | C4 | C14 | H16 | 177.2° | 179.8° |
| O23 | C22 | C18 | H18 | 119.8° | 120.0° |
| O23 | C22 | C18 | H19 | 119.8° | 120.0° |
| O23 | C22 | C18 | C17 | 101.0° | 90.0° |
| O23 | C22 | C18 | C19 | 76.1° | 90.0° |
| C22 | O23 | C24 | H10 | 180.0° | 60.0° |
| C22 | O23 | C24 | H11 | 60.0° | 60.1° |
| C22 | O23 | C24 | H12 | 60.0° | 180.0° |
| O23 | C22 | H18 | H19 | 120.6° | 120.0° |
| C18 | C22 | O23 | C24 | 66.4° | 180.0° |
| C22 | C18 | C17 | C19 | 177.0° | 179.9° |
| C22 | C18 | C17 | C16 | 178.2° | 180.0° |
| C22 | C18 | C19 | C20 | 177.6° | 180.0° |
| C22 | C18 | C17 | H7 | 1.8° | 0.0° |
| C22 | C18 | C19 | H8 | 2.4° | 0.1° |
| C18 | C22 | H18 | H19 | 120.6° | 120.0° |
| C7 | C8 | C9 | N10 | 178.8° | 180.0° |
| C8 | C7 | C13 | C14 | 177.6° | 179.8° |
| C8 | C7 | C6 | H2 | 2.8° | 0.1° |
| C7 | C8 | C12 | H4 | 1.9° | 0.1° |
| C7 | C8 | C9 | H14 | 1.2° | 0.1° |
| C8 | C7 | C13 | H15 | 2.4° | 0.0° |
| C9 | C8 | C7 | C13 | 0.4° | 0.1° |
| C8 | C9 | N10 | H14 | 180.0° | 179.9° |
| C8 | C9 | N10 | H3 | 177.9° | 180.0° |
| C9 | C8 | C12 | H4 | 178.4° | 179.9° |
| O23 | C24 | H10 | H11 | 120.0° | 120.0° |
| O23 | C24 | H10 | H12 | 120.0° | 120.0° |
| O23 | C24 | H11 | H12 | 120.0° | 119.9° |
| C24 | O23 | C22 | H18 | 173.8° | 60.0° |
| C24 | O23 | C22 | H19 | 53.4° | 60.0° |
| C7 | C13 | C14 | C4 | 2.2° | 0.5° |
| C7 | C13 | C14 | H15 | 180.0° | 179.8° |
| C13 | C7 | C6 | H2 | 177.7° | 179.9° |
| C7 | C13 | C14 | H16 | 177.8° | 179.8° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.2° | 180.0° |
| C18 | C17 | C16 | C21 | 1.9° | 0.3° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H8 | 179.6° | 180.0° |
| C17 | C18 | C22 | H18 | 139.2° | 150.0° |
| C17 | C18 | C22 | H19 | 18.8° | 30.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.1° |
| C17 | C16 | C15 | C2 | 97.0° | 89.7° |
| C17 | C16 | C15 | C21 | 178.9° | 179.7° |
| C17 | C16 | C21 | C20 | 1.8° | 0.5° |
| C17 | C16 | C15 | H5 | 143.3° | 150.3° |
| C17 | C16 | C15 | H6 | 22.8° | 30.3° |
| C17 | C16 | C21 | H9 | 178.2° | 179.8° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C19 | C18 | C17 | H7 | 178.8° | 180.0° |
| C18 | C19 | C20 | H17 | 179.7° | 180.0° |
| C19 | C18 | C22 | H18 | 43.7° | 30.1° |
| C19 | C18 | C22 | H19 | 164.1° | 150.0° |
| C15 | C2 | N3 | C4 | 178.4° | 174.9° |
| C2 | C15 | C16 | H5 | 119.7° | 120.0° |
| C2 | C15 | C16 | H6 | 119.7° | 120.0° |
| C2 | C15 | C16 | C21 | 84.2° | 90.0° |
| C2 | C15 | H5 | H6 | 120.8° | 120.0° |
| C15 | C2 | N3 | H13 | 1.6° | 5.1° |
| C2 | N3 | C4 | H13 | 180.0° | 179.9° |
| C2 | N3 | C4 | C14 | 168.3° | 146.8° |
| N3 | C2 | C15 | C16 | 111.3° | 180.0° |
| N3 | C2 | C15 | H5 | 8.4° | 60.0° |
| N3 | C2 | C15 | H6 | 128.9° | 60.0° |
| N3 | C4 | C14 | C13 | 179.8° | 179.7° |
| N3 | C4 | C5 | H1 | 0.4° | 0.1° |
| N3 | C4 | C14 | H16 | 0.2° | 0.0° |
| C4 | C14 | C13 | H16 | 180.0° | 179.7° |
| C14 | C4 | C5 | H1 | 176.7° | 179.7° |
| C14 | C4 | N3 | H13 | 11.7° | 33.3° |
| C4 | C14 | C13 | H15 | 177.8° | 179.7° |
| C15 | C16 | C21 | C20 | 179.3° | 179.8° |
| C16 | C15 | H5 | H6 | 120.8° | 120.0° |
| C15 | C16 | C17 | H7 | 0.7° | 0.0° |
| C15 | C16 | C21 | H9 | 0.7° | 0.1° |
| C16 | C21 | C20 | C19 | 1.0° | 0.5° |
| C16 | C21 | C20 | H9 | 180.0° | 179.7° |
| C21 | C16 | C15 | H5 | 35.6° | 30.0° |
| C21 | C16 | C15 | H6 | 156.1° | 150.0° |
| C21 | C16 | C17 | H7 | 178.1° | 179.7° |
| C16 | C21 | C20 | H17 | 179.0° | 179.7° |
| C19 | C20 | C21 | H17 | 180.0° | 179.8° |
| C19 | C20 | C21 | H9 | 179.0° | 179.8° |
| C21 | C20 | C19 | H8 | 179.7° | 179.8° |
| H1 | C5 | C6 | H2 | 3.0° | 0.0° |
| H3 | N10 | C9 | H14 | 2.1° | 0.1° |
| H8 | C19 | C20 | H17 | 0.3° | 0.0° |
| H9 | C21 | C20 | H17 | 1.0° | 0.0° |
| H10 | C24 | H11 | H12 | 120.0° | 120.1° |
| H15 | C13 | C14 | H16 | 2.2° | 0.0° |
