917
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| C09 | O11 | sing | 1.34Å | 1.44Å | |
| C09 | N08 | sing | 1.34Å | 1.45Å | |
| O11 | C06 | sing | 1.46Å | 1.42Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N08 | C12 | sing | 1.40Å | 1.45Å | |
| N08 | C07 | sing | 1.47Å | 1.41Å | |
| C06 | C07 | sing | 1.54Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| S22 | C18 | sing | 1.76Å | 1.72Å | Aromatic |
| S22 | C21 | sing | 1.71Å | 1.72Å | Aromatic |
| C05 | N04 | sing | 1.46Å | 1.45Å | |
| C15 | C18 | sing | 1.48Å | 1.39Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C18 | C19 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N20 | doub | 1.29Å | 1.32Å | Aromatic |
| C02 | O03 | doub | 1.21Å | 1.18Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C19 | N20 | sing | 1.31Å | 1.32Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | O11 | 126.8° | 123.1° |
| O10 | C09 | N08 | 126.1° | 123.1° |
| O11 | C09 | N08 | 107.1° | 113.8° |
| C09 | O11 | C06 | 107.0° | 109.5° |
| C09 | N08 | C12 | 126.4° | 125.5° |
| C09 | N08 | C07 | 106.6° | 108.9° |
| O11 | C06 | C07 | 107.7° | 104.0° |
| O11 | C06 | C05 | 110.0° | 110.5° |
| O11 | C06 | H9 | 111.3° | 110.7° |
| C16 | C17 | C12 | 120.6° | 120.1° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C16 | C17 | H2 | 119.7° | 120.0° |
| C17 | C16 | H13 | 119.9° | 120.0° |
| C17 | C12 | N08 | 118.4° | 119.9° |
| C17 | C12 | C13 | 119.7° | 120.1° |
| C12 | C17 | H2 | 119.7° | 120.0° |
| C12 | N08 | C07 | 127.0° | 125.6° |
| N08 | C12 | C13 | 121.9° | 119.9° |
| N08 | C07 | C06 | 107.3° | 103.8° |
| N08 | C07 | H10 | 110.0° | 110.6° |
| N08 | C07 | H11 | 110.0° | 110.7° |
| C07 | C06 | C05 | 107.7° | 110.5° |
| C07 | C06 | H9 | 110.4° | 110.5° |
| C06 | C07 | H10 | 110.0° | 110.6° |
| C06 | C07 | H11 | 110.0° | 110.6° |
| C06 | C05 | N04 | 108.4° | 109.5° |
| C06 | C05 | H7 | 109.7° | 109.5° |
| C06 | C05 | H8 | 109.7° | 109.5° |
| C05 | C06 | H9 | 109.7° | 110.4° |
| C16 | C15 | C18 | 118.7° | 120.1° |
| C16 | C15 | C14 | 119.8° | 119.9° |
| C15 | C16 | H13 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H1 | 120.0° | 119.9° |
| C18 | S22 | C21 | 95.0° | 90.4° |
| S22 | C18 | C15 | 127.1° | 126.2° |
| S22 | C18 | C19 | 104.1° | 107.8° |
| S22 | C21 | N20 | 107.3° | 110.3° |
| S22 | C21 | H3 | 126.3° | 124.8° |
| C05 | N04 | C02 | 121.2° | 120.0° |
| N04 | C05 | H7 | 109.7° | 109.4° |
| N04 | C05 | H8 | 109.7° | 109.4° |
| C05 | N04 | H15 | 119.4° | 120.0° |
| C18 | C15 | C14 | 121.6° | 120.0° |
| C15 | C18 | C19 | 128.8° | 126.1° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| N04 | C02 | O03 | 120.0° | 120.0° |
| N04 | C02 | C01 | 119.7° | 120.0° |
| C02 | N04 | H15 | 119.4° | 120.0° |
| C18 | C19 | N20 | 117.4° | 114.2° |
| C18 | C19 | H14 | 121.3° | 122.9° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C21 | N20 | C19 | 116.2° | 117.3° |
| N20 | C21 | H3 | 126.3° | 124.8° |
| O03 | C02 | C01 | 120.2° | 120.0° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| N20 | C19 | H14 | 121.3° | 122.9° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | O11 | N08 | 179.0° | 180.0° |
| O10 | C09 | O11 | C06 | 160.9° | 180.0° |
| O10 | C09 | N08 | C12 | 21.3° | 0.0° |
| O10 | C09 | N08 | C07 | 157.5° | 180.0° |
| O11 | C09 | N08 | C12 | 159.7° | 180.0° |
| O11 | C09 | N08 | C07 | 21.5° | 0.0° |
| C09 | O11 | C06 | C07 | 7.9° | 0.0° |
| C09 | O11 | C06 | C05 | 125.0° | 118.6° |
| C09 | O11 | C06 | H9 | 113.2° | 118.7° |
| N08 | C09 | O11 | C06 | 18.1° | 0.0° |
| C09 | N08 | C12 | C17 | 49.0° | 5.8° |
| C09 | N08 | C12 | C07 | 178.5° | 180.0° |
| C09 | N08 | C07 | C06 | 16.5° | 0.0° |
| C09 | N08 | C12 | C13 | 131.3° | 174.3° |
| C09 | N08 | C07 | H10 | 136.1° | 118.6° |
| C09 | N08 | C07 | H11 | 103.2° | 118.6° |
| O11 | C06 | C07 | N08 | 5.5° | 0.0° |
| O11 | C06 | C07 | C05 | 118.6° | 118.6° |
| O11 | C06 | C07 | H9 | 121.7° | 118.8° |
| O11 | C06 | C05 | H9 | 122.7° | 122.8° |
| O11 | C06 | C05 | N04 | 82.3° | 65.4° |
| O11 | C06 | C05 | H7 | 157.9° | 54.6° |
| O11 | C06 | C05 | H8 | 37.6° | 174.6° |
| O11 | C06 | C07 | H10 | 125.1° | 118.6° |
| O11 | C06 | C07 | H11 | 114.2° | 118.7° |
| C16 | C17 | C12 | H2 | 180.0° | 179.2° |
| C16 | C17 | C12 | N08 | 180.0° | 179.4° |
| C17 | C16 | C15 | H13 | 180.0° | 179.2° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C17 | C16 | C15 | C18 | 179.9° | 179.5° |
| C17 | C16 | C15 | C14 | 0.5° | 0.5° |
| C17 | C12 | N08 | C13 | 179.8° | 179.9° |
| C17 | C12 | N08 | C07 | 129.5° | 174.2° |
| C12 | C17 | C16 | C15 | 0.4° | 0.8° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | C13 | H1 | 179.9° | 179.8° |
| C12 | C17 | C16 | H13 | 179.6° | 180.0° |
| C12 | N08 | C07 | C06 | 164.8° | 180.0° |
| N08 | C12 | C13 | C14 | 179.9° | 179.9° |
| N08 | C12 | C13 | H1 | 0.1° | 0.3° |
| N08 | C12 | C17 | H2 | 0.0° | 0.2° |
| C12 | N08 | C07 | H10 | 45.1° | 61.4° |
| C12 | N08 | C07 | H11 | 75.5° | 61.4° |
| N08 | C07 | C06 | H10 | 119.7° | 118.5° |
| N08 | C07 | C06 | H11 | 119.7° | 118.7° |
| N08 | C07 | C06 | C05 | 113.1° | 118.7° |
| C07 | N08 | C12 | C13 | 50.2° | 5.7° |
| N08 | C07 | C06 | H9 | 127.1° | 118.8° |
| N08 | C07 | H10 | H11 | 121.0° | 122.9° |
| C07 | C06 | C05 | H9 | 120.2° | 122.6° |
| C07 | C06 | C05 | N04 | 34.9° | 180.0° |
| C07 | C06 | C05 | H7 | 85.0° | 60.0° |
| C07 | C06 | C05 | H8 | 154.7° | 60.0° |
| C06 | C07 | H10 | H11 | 121.0° | 122.8° |
| C06 | C05 | N04 | H7 | 119.8° | 120.0° |
| C06 | C05 | N04 | H8 | 119.8° | 120.1° |
| C06 | C05 | N04 | C02 | 151.6° | 179.9° |
| C06 | C05 | H7 | H8 | 120.5° | 120.0° |
| C05 | C06 | C07 | H10 | 6.5° | 122.8° |
| C05 | C06 | C07 | H11 | 127.2° | 0.1° |
| C06 | C05 | N04 | H15 | 28.3° | 0.0° |
| C16 | C15 | C18 | S22 | 7.9° | 179.4° |
| C16 | C15 | C18 | C14 | 179.3° | 180.0° |
| C16 | C15 | C18 | C19 | 172.7° | 0.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C17 | H2 | 179.6° | 180.0° |
| C16 | C15 | C14 | H12 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C17 | H2 | 179.8° | 179.7° |
| C12 | C13 | C14 | H12 | 179.7° | 179.7° |
| S22 | C18 | C15 | C19 | 179.3° | 179.4° |
| S22 | C18 | C15 | C14 | 171.4° | 0.6° |
| C18 | S22 | C21 | N20 | 0.0° | 0.0° |
| S22 | C18 | C19 | N20 | 0.2° | 0.4° |
| C18 | S22 | C21 | H3 | 180.0° | 179.7° |
| S22 | C18 | C19 | H14 | 179.7° | 179.6° |
| C21 | S22 | C18 | C15 | 179.6° | 179.7° |
| C21 | S22 | C18 | C19 | 0.1° | 0.2° |
| S22 | C21 | N20 | H3 | 180.0° | 179.7° |
| S22 | C21 | N20 | C19 | 0.1° | 0.2° |
| C05 | N04 | C02 | H15 | 180.0° | 180.0° |
| C05 | N04 | C02 | O03 | 0.1° | 0.0° |
| C05 | N04 | C02 | C01 | 180.0° | 180.0° |
| N04 | C05 | H7 | H8 | 120.5° | 119.9° |
| N04 | C05 | C06 | H9 | 155.1° | 57.4° |
| C18 | C15 | C14 | C13 | 179.8° | 180.0° |
| C15 | C18 | C19 | N20 | 179.7° | 179.9° |
| C18 | C15 | C14 | H12 | 0.2° | 0.0° |
| C18 | C15 | C16 | H13 | 0.2° | 0.3° |
| C15 | C18 | C19 | H14 | 0.3° | 0.1° |
| C14 | C15 | C18 | C19 | 7.9° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.7° | 180.0° |
| C14 | C15 | C16 | H13 | 179.5° | 179.8° |
| N04 | C02 | O03 | C01 | 179.9° | 180.0° |
| N04 | C02 | C01 | H4 | 179.9° | 180.0° |
| N04 | C02 | C01 | H5 | 59.9° | 59.9° |
| N04 | C02 | C01 | H6 | 60.1° | 60.0° |
| C02 | N04 | C05 | H7 | 31.8° | 59.9° |
| C02 | N04 | C05 | H8 | 88.5° | 60.0° |
| C18 | C19 | N20 | C21 | 0.3° | 0.4° |
| C18 | C19 | N20 | H14 | 180.0° | 180.0° |
| C21 | N20 | C19 | H14 | 179.7° | 179.6° |
| O03 | C02 | C01 | H4 | 0.0° | 0.0° |
| O03 | C02 | C01 | H5 | 120.0° | 120.0° |
| O03 | C02 | C01 | H6 | 120.0° | 120.0° |
| O03 | C02 | N04 | H15 | 179.9° | 180.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C01 | C02 | N04 | H15 | 0.0° | 0.1° |
| C19 | N20 | C21 | H3 | 179.8° | 179.9° |
| H1 | C13 | C14 | H12 | 0.3° | 0.0° |
| H2 | C17 | C16 | H13 | 0.4° | 0.8° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | C06 | H9 | 35.2° | 177.4° |
| H7 | C05 | N04 | H15 | 148.2° | 120.0° |
| H8 | C05 | C06 | H9 | 85.1° | 62.6° |
| H8 | C05 | N04 | H15 | 91.5° | 120.0° |
| H9 | C06 | C07 | H10 | 113.2° | 0.3° |
| H9 | C06 | C07 | H11 | 7.5° | 122.4° |
