NSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| O28 | C27 | sing | 1.36Å | 1.40Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N22 | C23 | sing | 1.33Å | 1.35Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.40Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.35Å | |
| C13 | N32 | doub | 1.34Å | 1.30Å | Aromatic |
| C31 | N32 | sing | 1.33Å | 1.38Å | Aromatic |
| N12 | N03 | sing | 1.40Å | 1.35Å | |
| C11 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N32 | C02 | sing | 1.37Å | 1.38Å | |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| N03 | C02 | sing | 1.35Å | 1.34Å | |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| O09 | H20 | sing | 0.97Å | 0.95Å | |
| O28 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.3° | 120.0° |
| C20 | C21 | C16 | 118.7° | 119.9° |
| C21 | C20 | H6 | 119.8° | 119.9° |
| C20 | C21 | H7 | 120.7° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H6 | 119.8° | 120.0° |
| C20 | C19 | H15 | 119.9° | 120.0° |
| C21 | C16 | C15 | 119.2° | 120.0° |
| C21 | C16 | C17 | 121.4° | 120.0° |
| C16 | C21 | H7 | 120.7° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H14 | 119.9° | 120.0° |
| C18 | C19 | H15 | 119.9° | 120.0° |
| C30 | C29 | C27 | 119.9° | 120.1° |
| C29 | C30 | C24 | 119.3° | 119.9° |
| C30 | C29 | H17 | 120.0° | 120.0° |
| C29 | C30 | H18 | 120.4° | 120.1° |
| C29 | C27 | O28 | 120.3° | 119.9° |
| C29 | C27 | C26 | 120.7° | 120.2° |
| C27 | C29 | H17 | 120.0° | 120.0° |
| C30 | C24 | C23 | 119.2° | 120.1° |
| C30 | C24 | C25 | 120.2° | 119.8° |
| C24 | C30 | H18 | 120.4° | 120.0° |
| O28 | C27 | C26 | 119.0° | 119.9° |
| C27 | O28 | H21 | 109.5° | 114.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | C14 | 111.6° | 109.5° |
| C16 | C15 | H3 | 108.9° | 109.5° |
| C16 | C15 | H4 | 108.9° | 109.5° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C16 | C17 | H5 | 120.4° | 120.0° |
| C27 | C26 | C25 | 119.2° | 120.1° |
| C27 | C26 | H8 | 120.4° | 120.0° |
| O09 | C08 | C10 | 120.8° | 120.0° |
| O09 | C08 | C07 | 119.6° | 120.0° |
| C08 | O09 | H20 | 109.5° | 114.0° |
| C15 | C14 | N22 | 125.1° | 119.9° |
| C15 | C14 | C13 | 115.7° | 120.0° |
| C14 | C15 | H3 | 108.9° | 109.4° |
| C14 | C15 | H4 | 108.9° | 109.5° |
| C18 | C17 | H5 | 120.4° | 120.0° |
| C17 | C18 | H14 | 119.9° | 120.0° |
| C14 | N22 | C23 | 119.9° | 120.2° |
| N22 | C14 | C13 | 119.2° | 120.1° |
| N22 | C23 | C24 | 115.2° | 119.9° |
| N22 | C23 | C31 | 121.6° | 120.2° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C24 | C23 | C31 | 123.1° | 119.9° |
| C24 | C25 | C26 | 120.7° | 119.9° |
| C24 | C25 | H16 | 119.6° | 120.0° |
| C14 | C13 | N12 | 126.7° | 131.8° |
| C14 | C13 | N32 | 122.3° | 120.0° |
| C10 | C08 | C07 | 119.5° | 119.9° |
| C08 | C10 | C11 | 119.8° | 119.9° |
| C08 | C10 | H1 | 120.1° | 120.1° |
| C08 | C07 | C06 | 120.1° | 119.9° |
| C08 | C07 | H12 | 119.9° | 120.1° |
| C23 | C31 | N32 | 117.0° | 120.0° |
| C23 | C31 | H19 | 121.5° | 120.0° |
| C25 | C26 | H8 | 120.4° | 119.9° |
| C26 | C25 | H16 | 119.6° | 120.1° |
| C10 | C11 | C05 | 120.5° | 120.1° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H13 | 119.8° | 120.0° |
| C07 | C06 | C05 | 120.9° | 120.1° |
| C07 | C06 | H11 | 119.5° | 119.9° |
| C06 | C07 | H12 | 120.0° | 120.0° |
| N12 | C13 | N32 | 111.0° | 108.1° |
| C13 | N12 | N03 | 106.8° | 106.9° |
| C13 | N12 | H2 | 126.6° | 126.6° |
| C13 | N32 | C31 | 120.0° | 119.5° |
| C13 | N32 | C02 | 106.1° | 109.0° |
| C31 | N32 | C02 | 133.9° | 131.4° |
| N32 | C31 | H19 | 121.5° | 120.0° |
| N12 | N03 | C02 | 107.5° | 107.1° |
| N12 | N03 | C04 | 123.7° | 126.5° |
| N03 | N12 | H2 | 126.6° | 126.5° |
| C11 | C05 | C06 | 119.2° | 120.1° |
| C11 | C05 | C04 | 120.8° | 120.0° |
| C05 | C11 | H13 | 119.8° | 119.9° |
| N32 | C02 | N03 | 108.7° | 108.8° |
| N32 | C02 | O01 | 125.9° | 125.6° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C05 | C06 | H11 | 119.6° | 120.0° |
| C05 | C04 | N03 | 109.8° | 109.5° |
| C05 | C04 | H9 | 109.4° | 109.5° |
| C05 | C04 | H10 | 109.4° | 109.5° |
| C02 | N03 | C04 | 128.8° | 126.4° |
| N03 | C02 | O01 | 125.4° | 125.6° |
| N03 | C04 | H9 | 109.4° | 109.4° |
| N03 | C04 | H10 | 109.4° | 109.4° |
| H3 | C15 | H4 | 109.4° | 109.4° |
| H9 | C04 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C20 | C21 | C16 | H7 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.6° | 0.3° |
| C20 | C21 | C16 | C15 | 179.6° | 180.0° |
| C20 | C21 | C16 | C17 | 0.6° | 0.1° |
| C21 | C20 | C19 | H15 | 179.4° | 180.0° |
| C19 | C20 | C21 | C16 | 0.8° | 0.3° |
| C20 | C19 | C18 | H15 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C20 | C21 | H7 | 179.2° | 180.0° |
| C20 | C19 | C18 | H14 | 179.9° | 180.0° |
| C21 | C16 | C15 | C17 | 179.8° | 179.9° |
| C21 | C16 | C15 | C14 | 106.0° | 90.1° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C21 | C16 | C15 | H3 | 133.7° | 29.9° |
| C21 | C16 | C15 | H4 | 14.3° | 149.9° |
| C21 | C16 | C17 | H5 | 179.9° | 179.9° |
| C16 | C21 | C20 | H6 | 179.2° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 179.8° | 179.9° |
| C18 | C19 | C20 | H6 | 179.5° | 179.9° |
| C30 | C29 | C27 | H17 | 180.0° | 179.9° |
| C29 | C30 | C24 | H18 | 180.0° | 180.0° |
| C30 | C29 | C27 | O28 | 179.1° | 180.0° |
| C30 | C29 | C27 | C26 | 0.4° | 0.3° |
| C29 | C30 | C24 | C23 | 176.9° | 179.9° |
| C29 | C30 | C24 | C25 | 2.3° | 0.2° |
| C27 | C29 | C30 | C24 | 0.7° | 0.0° |
| C29 | C27 | O28 | C26 | 179.6° | 179.7° |
| C29 | C27 | C26 | C25 | 0.0° | 0.3° |
| C29 | C27 | C26 | H8 | 180.0° | 179.7° |
| C27 | C29 | C30 | H18 | 179.3° | 180.0° |
| C29 | C27 | O28 | H21 | 180.0° | 89.7° |
| C30 | C24 | C23 | N22 | 21.4° | 179.8° |
| C30 | C24 | C23 | C25 | 174.6° | 179.7° |
| C30 | C24 | C23 | C31 | 162.5° | 0.3° |
| C30 | C24 | C25 | C26 | 2.8° | 0.2° |
| C30 | C24 | C25 | H16 | 177.2° | 179.8° |
| C24 | C30 | C29 | H17 | 179.3° | 180.0° |
| O28 | C27 | C26 | C25 | 179.6° | 180.0° |
| O28 | C27 | C26 | H8 | 0.4° | 0.0° |
| O28 | C27 | C29 | H17 | 0.8° | 0.0° |
| C16 | C15 | C14 | H3 | 120.3° | 120.1° |
| C16 | C15 | C14 | H4 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 179.9° | 179.8° |
| C16 | C15 | C14 | N22 | 31.4° | 90.0° |
| C16 | C15 | C14 | C13 | 150.1° | 89.9° |
| C16 | C15 | H3 | H4 | 119.0° | 120.0° |
| C15 | C16 | C17 | H5 | 0.1° | 0.0° |
| C15 | C16 | C21 | H7 | 0.4° | 0.3° |
| C17 | C16 | C15 | C14 | 73.8° | 90.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.8° |
| C17 | C16 | C15 | H3 | 46.5° | 150.0° |
| C17 | C16 | C15 | H4 | 165.9° | 30.0° |
| C17 | C16 | C21 | H7 | 179.4° | 179.8° |
| C16 | C17 | C18 | H14 | 179.8° | 179.8° |
| C27 | C26 | C25 | C24 | 1.7° | 0.0° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C27 | C26 | C25 | H16 | 178.4° | 180.0° |
| C26 | C27 | C29 | H17 | 179.6° | 179.7° |
| C26 | C27 | O28 | H21 | 0.4° | 90.0° |
| O09 | C08 | C10 | C07 | 179.5° | 179.9° |
| O09 | C08 | C10 | C11 | 179.8° | 180.0° |
| O09 | C08 | C07 | C06 | 179.3° | 179.4° |
| O09 | C08 | C10 | H1 | 0.2° | 0.3° |
| O09 | C08 | C07 | H12 | 0.7° | 0.3° |
| C15 | C14 | N22 | C13 | 178.4° | 179.9° |
| C15 | C14 | N22 | C23 | 179.8° | 179.9° |
| C15 | C14 | C13 | N12 | 0.8° | 0.1° |
| C15 | C14 | C13 | N32 | 179.6° | 180.0° |
| C14 | C15 | H3 | H4 | 119.0° | 120.0° |
| C17 | C18 | C19 | H15 | 179.9° | 179.8° |
| C14 | N22 | C23 | C24 | 176.2° | 180.0° |
| C14 | N22 | C23 | C31 | 0.0° | 0.1° |
| N22 | C14 | C13 | N12 | 177.8° | 180.0° |
| N22 | C14 | C13 | N32 | 1.0° | 0.0° |
| N22 | C14 | C15 | H3 | 151.7° | 30.1° |
| N22 | C14 | C15 | H4 | 88.9° | 150.0° |
| N22 | C23 | C24 | C31 | 176.1° | 179.9° |
| N22 | C23 | C24 | C25 | 153.2° | 0.0° |
| C23 | N22 | C14 | C13 | 1.3° | 0.0° |
| N22 | C23 | C31 | N32 | 1.7° | 0.0° |
| N22 | C23 | C31 | H19 | 178.3° | 180.0° |
| C23 | C24 | C25 | C26 | 177.4° | 179.9° |
| C24 | C23 | C31 | N32 | 177.6° | 180.0° |
| C23 | C24 | C25 | H16 | 2.6° | 0.0° |
| C23 | C24 | C30 | H18 | 3.1° | 0.0° |
| C24 | C23 | C31 | H19 | 2.4° | 0.0° |
| C25 | C24 | C23 | C31 | 22.9° | 180.0° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | H8 | 178.4° | 180.0° |
| C25 | C24 | C30 | H18 | 177.7° | 179.7° |
| C14 | C13 | N12 | N32 | 178.9° | 179.9° |
| C14 | C13 | N32 | C31 | 0.7° | 0.0° |
| C14 | C13 | N12 | N03 | 179.6° | 180.0° |
| C14 | C13 | N32 | C02 | 179.5° | 179.7° |
| C14 | C13 | N12 | H2 | 0.4° | 0.4° |
| C13 | C14 | C15 | H3 | 29.8° | 150.0° |
| C13 | C14 | C15 | H4 | 89.5° | 30.1° |
| C08 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C08 | C07 | C06 | 0.2° | 0.6° |
| C08 | C10 | C11 | C05 | 0.9° | 0.2° |
| C10 | C08 | C07 | H12 | 179.8° | 179.7° |
| C08 | C10 | C11 | H13 | 179.1° | 179.7° |
| C10 | C08 | O09 | H20 | 180.0° | 89.9° |
| C07 | C08 | C10 | C11 | 0.8° | 0.1° |
| C08 | C07 | C06 | H12 | 180.0° | 179.1° |
| C08 | C07 | C06 | C05 | 1.0° | 0.9° |
| C07 | C08 | C10 | H1 | 179.2° | 179.6° |
| C08 | C07 | C06 | H11 | 179.0° | 179.7° |
| C07 | C08 | O09 | H20 | 0.6° | 90.0° |
| C23 | C31 | N32 | C13 | 2.0° | 0.0° |
| C23 | C31 | N32 | H19 | 180.0° | 180.0° |
| C23 | C31 | N32 | C02 | 178.3° | 179.7° |
| C10 | C11 | C05 | H13 | 180.0° | 180.0° |
| C10 | C11 | C05 | C06 | 0.1° | 0.0° |
| C10 | C11 | C05 | C04 | 179.0° | 180.0° |
| C07 | C06 | C05 | C11 | 0.9° | 0.6° |
| C07 | C06 | C05 | H11 | 180.0° | 179.4° |
| C07 | C06 | C05 | C04 | 178.0° | 179.4° |
| N12 | C13 | N32 | C31 | 179.7° | 180.0° |
| C13 | N12 | N03 | H2 | 180.0° | 179.7° |
| N12 | C13 | N32 | C02 | 0.5° | 0.2° |
| C13 | N12 | N03 | C02 | 0.6° | 0.3° |
| C13 | N12 | N03 | C04 | 180.0° | 179.7° |
| C13 | N32 | C31 | C02 | 179.7° | 179.7° |
| N32 | C13 | N12 | N03 | 0.7° | 0.0° |
| C13 | N32 | C02 | N03 | 0.1° | 0.4° |
| C13 | N32 | C02 | O01 | 179.8° | 180.0° |
| N32 | C13 | N12 | H2 | 179.3° | 179.7° |
| C13 | N32 | C31 | H19 | 178.0° | 180.0° |
| C31 | N32 | C02 | N03 | 179.8° | 179.9° |
| C31 | N32 | C02 | O01 | 0.0° | 0.3° |
| N12 | N03 | C02 | N32 | 0.3° | 0.4° |
| N12 | N03 | C04 | C05 | 63.6° | 95.0° |
| N12 | N03 | C02 | C04 | 179.3° | 180.0° |
| N12 | N03 | C02 | O01 | 179.8° | 180.0° |
| N12 | N03 | C04 | H9 | 56.4° | 25.1° |
| N12 | N03 | C04 | H10 | 176.3° | 145.0° |
| C11 | C05 | C06 | C04 | 178.9° | 180.0° |
| C11 | C05 | C04 | N03 | 79.8° | 90.0° |
| C05 | C11 | C10 | H1 | 179.1° | 179.9° |
| C11 | C05 | C04 | H9 | 160.2° | 30.0° |
| C11 | C05 | C04 | H10 | 40.3° | 150.0° |
| C11 | C05 | C06 | H11 | 179.1° | 180.0° |
| N32 | C02 | N03 | O01 | 179.9° | 179.6° |
| N32 | C02 | N03 | C04 | 179.7° | 179.6° |
| C02 | N32 | C31 | H19 | 1.8° | 0.3° |
| C06 | C05 | C04 | N03 | 101.3° | 90.0° |
| C06 | C05 | C04 | H9 | 18.7° | 150.0° |
| C06 | C05 | C04 | H10 | 138.6° | 30.0° |
| C05 | C06 | C07 | H12 | 179.0° | 180.0° |
| C06 | C05 | C11 | H13 | 179.9° | 180.0° |
| C05 | C04 | N03 | C02 | 115.7° | 85.0° |
| C05 | C04 | N03 | H9 | 120.0° | 120.0° |
| C05 | C04 | N03 | H10 | 120.1° | 120.1° |
| C05 | C04 | H9 | H10 | 119.9° | 120.0° |
| C04 | C05 | C06 | H11 | 2.0° | 0.0° |
| C04 | C05 | C11 | H13 | 1.0° | 0.0° |
| C02 | N03 | N12 | H2 | 179.4° | 180.0° |
| C02 | N03 | C04 | H9 | 124.3° | 155.0° |
| C02 | N03 | C04 | H10 | 4.4° | 35.1° |
| C04 | N03 | C02 | O01 | 0.5° | 0.0° |
| C04 | N03 | N12 | H2 | 0.0° | 0.1° |
| N03 | C04 | H9 | H10 | 119.8° | 119.9° |
| H1 | C10 | C11 | H13 | 0.9° | 0.0° |
| H5 | C17 | C18 | H14 | 0.2° | 0.0° |
| H6 | C20 | C21 | H7 | 0.8° | 0.3° |
| H6 | C20 | C19 | H15 | 0.6° | 0.3° |
| H8 | C26 | C25 | H16 | 1.6° | 0.0° |
| H11 | C06 | C07 | H12 | 1.0° | 0.6° |
| H14 | C18 | C19 | H15 | 0.1° | 0.3° |
| H17 | C29 | C30 | H18 | 0.7° | 0.0° |
