A1C9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C07 | sing | 1.35Å | 1.42Å | Aromatic |
| N01 | C01 | doub | 1.29Å | 1.32Å | Aromatic |
| N02 | N03 | sing | 1.40Å | 1.37Å | Aromatic |
| N02 | C13 | doub | 1.31Å | 1.35Å | Aromatic |
| N03 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| N03 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| N04 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| N04 | C12 | sing | 1.33Å | 1.38Å | Aromatic |
| C01 | C11 | sing | 1.47Å | 1.45Å | |
| C01 | S01 | sing | 1.76Å | 1.80Å | Aromatic |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| C05 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.41Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | S01 | sing | 1.76Å | 1.74Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | H02 | sing | 1.08Å | 1.08Å | |
| C15 | H07 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.09Å | 1.07Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H05 | sing | 1.08Å | 1.08Å | |
| C09 | H06 | sing | 1.08Å | 1.08Å | |
| C14 | H01 | sing | 1.08Å | 1.08Å | |
| C16 | H08 | sing | 1.08Å | 1.08Å | |
| C03 | C1 | sing | 1.53Å | 30.03Å | |
| C03 | C2 | sing | 1.53Å | 30.03Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | H4 | sing | 1.09Å | 0.00Å | |
| C2 | H5 | sing | 1.09Å | 0.00Å | |
| C2 | H6 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C01 | 110.2° | 117.8° |
| N01 | C07 | C06 | 125.9° | 128.7° |
| N01 | C07 | C08 | 115.3° | 113.0° |
| N01 | C01 | C11 | 125.2° | 124.8° |
| N01 | C01 | S01 | 115.1° | 110.3° |
| N03 | N02 | C13 | 104.8° | 109.4° |
| N02 | N03 | C14 | 127.0° | 132.3° |
| N02 | N03 | C12 | 111.9° | 108.0° |
| N02 | C13 | C11 | 112.7° | 108.8° |
| N02 | C13 | H02 | 123.6° | 125.7° |
| C14 | N03 | C12 | 121.1° | 119.7° |
| N03 | C14 | C16 | 116.6° | 119.1° |
| N03 | C14 | H01 | 121.7° | 120.5° |
| N03 | C12 | N04 | 121.5° | 120.7° |
| N03 | C12 | C11 | 105.6° | 106.7° |
| C15 | N04 | C12 | 116.2° | 120.9° |
| N04 | C15 | C16 | 124.6° | 120.1° |
| N04 | C15 | H07 | 117.7° | 119.9° |
| N04 | C12 | C11 | 132.8° | 132.6° |
| C11 | C01 | S01 | 119.6° | 124.8° |
| C01 | C11 | C12 | 128.4° | 126.5° |
| C01 | C11 | C13 | 126.6° | 126.5° |
| C01 | S01 | C08 | 88.9° | 90.4° |
| C03 | C05 | C04 | 121.3° | 120.0° |
| C03 | C05 | C09 | 120.8° | 120.0° |
| C05 | C03 | H03 | 109.4° | 109.5° |
| C05 | C03 | C1 | 0.4° | 109.4° |
| C05 | C03 | C2 | 0.4° | 109.5° |
| C05 | C04 | C06 | 122.3° | 120.6° |
| C04 | C05 | C09 | 117.9° | 120.0° |
| C05 | C04 | H04 | 118.8° | 119.7° |
| C04 | C06 | C07 | 119.5° | 120.4° |
| C06 | C04 | H04 | 118.9° | 119.7° |
| C04 | C06 | H05 | 120.2° | 119.8° |
| C05 | C09 | C08 | 120.6° | 120.2° |
| C05 | C09 | H06 | 119.7° | 119.9° |
| C06 | C07 | C08 | 118.7° | 118.4° |
| C07 | C06 | H05 | 120.3° | 119.8° |
| C07 | C08 | C09 | 121.0° | 120.4° |
| C07 | C08 | S01 | 110.4° | 108.5° |
| C09 | C08 | S01 | 128.6° | 131.2° |
| C08 | C09 | H06 | 119.7° | 119.9° |
| C12 | C11 | C13 | 104.9° | 107.1° |
| C11 | C13 | H02 | 123.7° | 125.6° |
| C14 | C16 | C15 | 119.9° | 119.4° |
| C16 | C14 | H01 | 121.7° | 120.4° |
| C14 | C16 | H08 | 120.0° | 120.3° |
| C16 | C15 | H07 | 117.7° | 120.0° |
| C15 | C16 | H08 | 120.0° | 120.3° |
| H03 | C03 | C1 | 109.6° | 109.4° |
| H03 | C03 | C2 | 109.6° | 109.5° |
| C1 | C03 | C2 | 0.0° | 109.5° |
| C03 | C1 | H1 | 90.0° | 109.4° |
| C03 | C1 | H2 | 90.0° | 109.5° |
| C03 | C1 | H3 | 90.0° | 109.5° |
| C03 | C2 | H4 | 90.0° | 109.5° |
| C03 | C2 | H5 | 90.0° | 109.4° |
| C03 | C2 | H6 | 90.0° | 109.4° |
| H1 | C1 | H2 | 90.0° | 109.4° |
| H1 | C1 | H3 | 90.0° | 109.5° |
| H2 | C1 | H3 | 90.0° | 109.5° |
| H4 | C2 | H5 | 90.0° | 109.5° |
| H4 | C2 | H6 | 90.0° | 109.5° |
| H5 | C2 | H6 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C01 | C11 | 177.7° | 180.0° |
| C07 | N01 | C01 | S01 | 0.9° | 0.2° |
| N01 | C07 | C06 | C04 | 179.9° | 179.9° |
| N01 | C07 | C06 | C08 | 180.0° | 179.8° |
| N01 | C07 | C08 | C09 | 179.9° | 179.9° |
| N01 | C07 | C08 | S01 | 0.4° | 0.1° |
| N01 | C07 | C06 | H05 | 0.1° | 0.1° |
| N01 | C01 | C11 | S01 | 176.6° | 179.7° |
| C01 | N01 | C07 | C06 | 179.2° | 179.7° |
| C01 | N01 | C07 | C08 | 0.8° | 0.1° |
| N01 | C01 | S01 | C08 | 0.6° | 0.2° |
| N01 | C01 | C11 | C12 | 179.1° | 0.3° |
| N01 | C01 | C11 | C13 | 5.4° | 179.7° |
| N02 | N03 | C14 | C12 | 179.6° | 179.6° |
| N02 | N03 | C12 | N04 | 179.9° | 179.8° |
| N02 | N03 | C12 | C11 | 1.1° | 0.2° |
| N03 | N02 | C13 | C11 | 0.9° | 0.4° |
| N02 | N03 | C14 | C16 | 179.7° | 179.8° |
| N03 | N02 | C13 | H02 | 179.1° | 179.9° |
| N02 | N03 | C14 | H01 | 0.3° | 0.5° |
| C13 | N02 | N03 | C14 | 179.7° | 180.0° |
| C13 | N02 | N03 | C12 | 0.1° | 0.4° |
| N02 | C13 | C11 | C01 | 177.9° | 179.7° |
| N02 | C13 | C11 | C12 | 1.6° | 0.3° |
| N02 | C13 | C11 | H02 | 180.0° | 179.7° |
| C14 | N03 | C12 | N04 | 0.3° | 0.1° |
| C14 | N03 | C12 | C11 | 179.3° | 179.9° |
| N03 | C14 | C16 | H01 | 180.0° | 179.7° |
| N03 | C14 | C16 | C15 | 0.1° | 0.3° |
| N03 | C14 | C16 | H08 | 179.9° | 179.8° |
| N03 | C12 | N04 | C15 | 0.2° | 0.0° |
| N03 | C12 | N04 | C11 | 178.7° | 180.0° |
| N03 | C12 | C11 | C01 | 177.8° | 179.9° |
| N03 | C12 | C11 | C13 | 1.5° | 0.0° |
| C12 | N03 | C14 | C16 | 0.2° | 0.2° |
| C12 | N03 | C14 | H01 | 179.9° | 179.9° |
| C15 | N04 | C12 | C11 | 178.9° | 180.0° |
| N04 | C15 | C16 | C14 | 0.2° | 0.2° |
| N04 | C15 | C16 | H07 | 180.0° | 179.8° |
| N04 | C15 | C16 | H08 | 179.7° | 179.9° |
| N04 | C12 | C11 | C01 | 3.4° | 0.1° |
| N04 | C12 | C11 | C13 | 179.6° | 180.0° |
| C12 | N04 | C15 | C16 | 0.1° | 0.1° |
| C12 | N04 | C15 | H07 | 179.9° | 179.9° |
| C11 | C01 | S01 | C08 | 177.6° | 180.0° |
| C01 | C11 | C12 | C13 | 176.2° | 180.0° |
| C01 | C11 | C13 | H02 | 2.1° | 0.0° |
| C01 | S01 | C08 | C07 | 0.1° | 0.2° |
| C01 | S01 | C08 | C09 | 179.4° | 179.8° |
| S01 | C01 | C11 | C12 | 4.2° | 180.0° |
| S01 | C01 | C11 | C13 | 171.2° | 0.0° |
| C03 | C05 | C04 | C09 | 179.9° | 179.9° |
| C03 | C05 | C04 | C06 | 179.9° | 180.0° |
| C03 | C05 | C09 | C08 | 179.9° | 180.0° |
| C05 | C03 | H03 | C1 | 0.4° | 119.9° |
| C05 | C03 | H03 | C2 | 0.4° | 120.1° |
| C03 | C05 | C04 | H04 | 0.0° | 0.0° |
| C03 | C05 | C09 | H06 | 0.1° | 0.1° |
| C05 | C03 | C1 | C2 | 90.0° | 120.0° |
| C05 | C03 | C1 | H1 | 90.0° | 60.0° |
| C05 | C03 | C1 | H2 | 90.0° | 180.0° |
| C05 | C03 | C1 | H3 | 90.0° | 60.0° |
| C05 | C03 | C2 | H4 | 90.0° | 60.0° |
| C05 | C03 | C2 | H5 | 90.0° | 60.0° |
| C05 | C03 | C2 | H6 | 90.0° | 180.0° |
| C05 | C04 | C06 | H04 | 180.0° | 180.0° |
| C05 | C04 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C09 | C08 | 0.0° | 0.0° |
| C04 | C05 | C03 | H03 | 0.1° | 180.0° |
| C05 | C04 | C06 | H05 | 179.9° | 179.9° |
| C04 | C05 | C09 | H06 | 180.0° | 180.0° |
| C04 | C05 | C03 | C1 | 107.8° | 60.1° |
| C04 | C05 | C03 | C2 | 107.8° | 59.9° |
| C06 | C04 | C05 | C09 | 0.0° | 0.0° |
| C04 | C06 | C07 | H05 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C09 | C08 | C07 | 0.0° | 0.0° |
| C05 | C09 | C08 | H06 | 180.0° | 180.0° |
| C05 | C09 | C08 | S01 | 179.6° | 180.0° |
| C09 | C05 | C03 | H03 | 180.0° | 0.1° |
| C09 | C05 | C04 | H04 | 180.0° | 179.9° |
| C09 | C05 | C03 | C1 | 72.2° | 120.0° |
| C09 | C05 | C03 | C2 | 72.2° | 120.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | S01 | 179.7° | 180.0° |
| C07 | C06 | C04 | H04 | 179.9° | 179.9° |
| C07 | C08 | C09 | S01 | 179.5° | 180.0° |
| C08 | C07 | C06 | H05 | 179.9° | 179.9° |
| C07 | C08 | C09 | H06 | 180.0° | 180.0° |
| S01 | C08 | C09 | H06 | 0.5° | 0.0° |
| C12 | C11 | C13 | H02 | 178.4° | 180.0° |
| C14 | C16 | C15 | H08 | 180.0° | 179.9° |
| C14 | C16 | C15 | H07 | 179.8° | 180.0° |
| C15 | C16 | C14 | H01 | 179.9° | 180.0° |
| H07 | C15 | C16 | H08 | 0.3° | 0.1° |
| H03 | C03 | C1 | C2 | 90.0° | 120.0° |
| H03 | C03 | C1 | H1 | 90.0° | 180.0° |
| H03 | C03 | C1 | H2 | 90.0° | 60.0° |
| H03 | C03 | C1 | H3 | 90.0° | 60.0° |
| H03 | C03 | C2 | H4 | 90.0° | 180.0° |
| H03 | C03 | C2 | H5 | 90.0° | 60.0° |
| H03 | C03 | C2 | H6 | 90.0° | 60.0° |
| H04 | C04 | C06 | H05 | 0.1° | 0.1° |
| H01 | C14 | C16 | H08 | 0.1° | 0.1° |
| C03 | C1 | H1 | H2 | 90.0° | 120.0° |
| C03 | C1 | H1 | H3 | 90.0° | 120.0° |
| C03 | C1 | H2 | H3 | 90.0° | 120.0° |
| C1 | C03 | C2 | H4 | 90.0° | 60.0° |
| C1 | C03 | C2 | H5 | 90.0° | 180.0° |
| C1 | C03 | C2 | H6 | 90.0° | 60.0° |
| C2 | C03 | C1 | H1 | 90.0° | 60.0° |
| C2 | C03 | C1 | H2 | 90.0° | 60.0° |
| C2 | C03 | C1 | H3 | 90.0° | 180.0° |
| C03 | C2 | H4 | H5 | 90.0° | 120.0° |
| C03 | C2 | H4 | H6 | 90.0° | 120.0° |
| C03 | C2 | H5 | H6 | 90.0° | 120.0° |
| H1 | C1 | H2 | H3 | 90.0° | 120.0° |
| H4 | C2 | H5 | H6 | 90.0° | 120.1° |
