0S7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C20 | sing | 1.89Å | 1.90Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.33Å | 1.32Å | Aromatic |
| C20 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N18 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N5 | sing | 1.39Å | 1.39Å | |
| C6 | N7 | doub | 1.33Å | 1.32Å | Aromatic |
| N5 | C4 | sing | 1.39Å | 1.39Å | |
| C8 | N7 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.38Å | 1.38Å | |
| N9 | C10 | sing | 1.46Å | 1.46Å | |
| C4 | N22 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| N22 | N24 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N24 | C2 | doub | 1.31Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C20 | C19 | 121.4° | 120.8° |
| BR1 | C20 | C6 | 118.9° | 120.8° |
| C20 | C19 | N18 | 118.1° | 119.3° |
| C19 | C20 | C6 | 119.7° | 118.5° |
| C20 | C19 | H15 | 120.9° | 120.4° |
| C19 | N18 | C8 | 121.0° | 120.9° |
| N18 | C19 | H15 | 121.0° | 120.3° |
| C20 | C6 | N5 | 120.3° | 120.5° |
| C20 | C6 | N7 | 118.2° | 119.0° |
| N18 | C8 | N7 | 122.2° | 121.7° |
| N18 | C8 | N9 | 120.1° | 119.1° |
| N5 | C6 | N7 | 121.4° | 120.5° |
| C6 | N5 | C4 | 123.1° | 120.0° |
| C6 | N5 | H5 | 118.4° | 120.0° |
| C6 | N7 | C8 | 120.7° | 120.6° |
| N5 | C4 | N22 | 122.8° | 126.2° |
| N5 | C4 | C3 | 130.1° | 126.3° |
| C4 | N5 | H5 | 118.4° | 120.0° |
| N7 | C8 | N9 | 117.8° | 119.2° |
| C8 | N9 | C10 | 116.3° | 120.0° |
| C8 | N9 | H6 | 107.7° | 120.0° |
| N9 | C10 | C11 | 110.9° | 109.5° |
| C10 | N9 | H6 | 107.7° | 120.0° |
| N9 | C10 | H7 | 109.1° | 109.5° |
| N9 | C10 | H8 | 109.1° | 109.5° |
| N22 | C4 | C3 | 107.1° | 107.5° |
| C4 | N22 | N24 | 108.6° | 107.8° |
| C4 | N22 | H16 | 125.7° | 126.1° |
| C4 | C3 | C2 | 108.0° | 107.8° |
| C4 | C3 | H4 | 126.0° | 126.1° |
| N22 | N24 | C2 | 109.1° | 108.4° |
| N24 | N22 | H16 | 125.7° | 126.1° |
| C3 | C2 | N24 | 107.2° | 108.5° |
| C3 | C2 | C1 | 127.6° | 125.8° |
| C2 | C3 | H4 | 126.0° | 126.0° |
| C10 | C11 | C12 | 108.0° | 109.5° |
| C11 | C10 | H7 | 109.1° | 109.5° |
| C11 | C10 | H8 | 109.1° | 109.4° |
| C10 | C11 | H9 | 109.8° | 109.5° |
| C10 | C11 | H10 | 109.8° | 109.5° |
| N24 | C2 | C1 | 125.2° | 125.8° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C11 | C12 | C17 | 118.0° | 120.4° |
| C11 | C12 | C13 | 121.8° | 120.5° |
| C12 | C11 | H9 | 109.8° | 109.5° |
| C12 | C11 | H10 | 109.8° | 109.4° |
| C17 | C12 | C13 | 120.2° | 119.1° |
| C12 | C17 | N16 | 120.0° | 120.8° |
| C12 | C17 | H14 | 120.0° | 119.6° |
| C12 | C13 | C14 | 117.9° | 118.5° |
| C12 | C13 | H11 | 121.0° | 120.7° |
| C17 | N16 | C15 | 122.1° | 121.8° |
| N16 | C17 | H14 | 120.0° | 119.6° |
| C13 | C14 | C15 | 119.0° | 119.2° |
| C14 | C13 | H11 | 121.0° | 120.8° |
| C13 | C14 | H12 | 120.5° | 120.5° |
| N16 | C15 | C14 | 120.7° | 120.7° |
| N16 | C15 | H13 | 119.6° | 119.6° |
| C15 | C14 | H12 | 120.5° | 120.4° |
| C14 | C15 | H13 | 119.6° | 119.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C20 | C19 | C6 | 179.3° | 179.4° |
| BR1 | C20 | C19 | N18 | 179.3° | 180.0° |
| BR1 | C20 | C6 | N5 | 0.1° | 0.3° |
| BR1 | C20 | C6 | N7 | 179.0° | 179.9° |
| BR1 | C20 | C19 | H15 | 0.6° | 0.5° |
| C20 | C19 | N18 | H15 | 180.0° | 179.5° |
| C20 | C19 | N18 | C8 | 0.4° | 0.3° |
| C19 | C20 | C6 | N5 | 179.5° | 179.8° |
| C19 | C20 | C6 | N7 | 0.3° | 0.6° |
| N18 | C19 | C20 | C6 | 0.0° | 0.6° |
| C19 | N18 | C8 | N7 | 0.5° | 0.0° |
| C19 | N18 | C8 | N9 | 179.4° | 180.0° |
| C20 | C6 | N5 | N7 | 179.1° | 179.6° |
| C20 | C6 | N5 | C4 | 177.3° | 179.7° |
| C20 | C6 | N7 | C8 | 0.3° | 0.4° |
| C20 | C6 | N5 | H5 | 2.8° | 0.3° |
| C6 | C20 | C19 | H15 | 180.0° | 179.9° |
| N18 | C8 | N7 | C6 | 0.2° | 0.1° |
| N18 | C8 | N7 | N9 | 178.9° | 179.9° |
| N18 | C8 | N9 | C10 | 122.5° | 0.0° |
| N18 | C8 | N9 | H6 | 116.5° | 180.0° |
| C8 | N18 | C19 | H15 | 179.6° | 179.8° |
| C6 | N5 | C4 | H5 | 180.0° | 179.9° |
| N5 | C6 | N7 | C8 | 179.4° | 180.0° |
| C6 | N5 | C4 | N22 | 178.5° | 180.0° |
| C6 | N5 | C4 | C3 | 2.3° | 0.2° |
| N7 | C6 | N5 | C4 | 1.9° | 0.1° |
| C6 | N7 | C8 | N9 | 179.0° | 180.0° |
| N7 | C6 | N5 | H5 | 178.1° | 180.0° |
| N5 | C4 | N22 | C3 | 179.4° | 179.8° |
| N5 | C4 | N22 | N24 | 179.6° | 179.9° |
| N5 | C4 | C3 | C2 | 179.3° | 179.8° |
| N5 | C4 | C3 | H4 | 0.7° | 0.2° |
| N5 | C4 | N22 | H16 | 0.4° | 0.2° |
| N7 | C8 | N9 | C10 | 56.4° | 180.0° |
| N7 | C8 | N9 | H6 | 64.6° | 0.0° |
| C8 | N9 | C10 | H6 | 121.0° | 180.0° |
| C8 | N9 | C10 | C11 | 165.8° | 180.0° |
| C8 | N9 | C10 | H7 | 74.0° | 60.0° |
| C8 | N9 | C10 | H8 | 45.6° | 60.0° |
| N9 | C10 | C11 | H7 | 120.2° | 120.0° |
| N9 | C10 | C11 | H8 | 120.2° | 120.0° |
| N9 | C10 | C11 | C12 | 141.0° | 180.0° |
| N9 | C10 | H7 | H8 | 119.3° | 120.0° |
| N9 | C10 | C11 | H9 | 21.2° | 60.0° |
| N9 | C10 | C11 | H10 | 99.3° | 60.0° |
| C4 | N22 | N24 | H16 | 180.0° | 179.8° |
| N22 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | N22 | N24 | C2 | 0.5° | 0.4° |
| N22 | C4 | C3 | H4 | 179.9° | 180.0° |
| N22 | C4 | N5 | H5 | 1.6° | 0.0° |
| C3 | C4 | N22 | N24 | 0.2° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | N24 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C3 | C4 | N5 | H5 | 177.7° | 179.7° |
| C3 | C4 | N22 | H16 | 179.8° | 180.0° |
| N22 | N24 | C2 | C3 | 0.5° | 0.4° |
| N22 | N24 | C2 | C1 | 179.5° | 179.9° |
| C3 | C2 | N24 | C1 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 90.0° |
| C3 | C2 | C1 | H2 | 60.0° | 150.0° |
| C3 | C2 | C1 | H3 | 60.0° | 30.0° |
| C10 | C11 | C12 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | C17 | 21.4° | 90.0° |
| C10 | C11 | C12 | C13 | 158.6° | 89.7° |
| C11 | C10 | N9 | H6 | 44.8° | 0.0° |
| C11 | C10 | H7 | H8 | 119.4° | 120.0° |
| C10 | C11 | H9 | H10 | 120.7° | 120.0° |
| N24 | C2 | C1 | H1 | 0.0° | 90.4° |
| N24 | C2 | C1 | H2 | 120.0° | 29.7° |
| N24 | C2 | C1 | H3 | 120.0° | 149.6° |
| N24 | C2 | C3 | H4 | 179.7° | 179.8° |
| C2 | N24 | N22 | H16 | 179.5° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.4° | 0.1° |
| C11 | C12 | C17 | C13 | 180.0° | 179.7° |
| C11 | C12 | C17 | N16 | 179.2° | 179.7° |
| C11 | C12 | C13 | C14 | 178.7° | 180.0° |
| C12 | C11 | C10 | H7 | 98.8° | 60.0° |
| C12 | C11 | C10 | H8 | 20.8° | 60.0° |
| C12 | C11 | H9 | H10 | 120.7° | 119.9° |
| C11 | C12 | C13 | H11 | 1.3° | 0.1° |
| C11 | C12 | C17 | H14 | 0.8° | 0.0° |
| C12 | C17 | N16 | H14 | 180.0° | 179.7° |
| C17 | C12 | C13 | C14 | 1.3° | 0.3° |
| C12 | C17 | N16 | C15 | 0.3° | 0.7° |
| C17 | C12 | C11 | H9 | 141.1° | 30.0° |
| C17 | C12 | C11 | H10 | 98.4° | 150.0° |
| C17 | C12 | C13 | H11 | 178.7° | 179.8° |
| C13 | C12 | C17 | N16 | 0.9° | 0.6° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.2° | 0.1° |
| C13 | C12 | C11 | H9 | 38.9° | 150.3° |
| C13 | C12 | C11 | H10 | 81.6° | 30.3° |
| C12 | C13 | C14 | H12 | 178.8° | 180.0° |
| C13 | C12 | C17 | H14 | 179.1° | 179.7° |
| C17 | N16 | C15 | C14 | 0.2° | 0.4° |
| C17 | N16 | C15 | H13 | 179.7° | 179.7° |
| C13 | C14 | C15 | N16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 179.3° | 180.0° |
| N16 | C15 | C14 | H13 | 180.0° | 179.9° |
| N16 | C15 | C14 | H12 | 179.3° | 180.0° |
| C15 | N16 | C17 | H14 | 179.7° | 179.6° |
| C15 | C14 | C13 | H11 | 178.8° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H6 | N9 | C10 | H7 | 165.0° | 120.0° |
| H6 | N9 | C10 | H8 | 75.4° | 120.0° |
| H7 | C10 | C11 | H9 | 141.4° | 180.0° |
| H7 | C10 | C11 | H10 | 20.9° | 60.0° |
| H8 | C10 | C11 | H9 | 99.0° | 60.0° |
| H8 | C10 | C11 | H10 | 140.5° | 180.0° |
| H11 | C13 | C14 | H12 | 1.2° | 0.1° |
| H12 | C14 | C15 | H13 | 0.7° | 0.0° |
