SS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C16 | sing | 1.47Å | 1.47Å | |
| N | C17 | sing | 1.47Å | 1.46Å | |
| O | C01 | sing | 1.36Å | 1.39Å | |
| O | C10 | sing | 1.43Å | 1.38Å | |
| C01 | C02 | doub | 1.40Å | 1.51Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
| N01 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| N01 | C07 | doub | 1.31Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
| N02 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| N02 | C07 | sing | 1.37Å | 1.39Å | Aromatic |
| N02 | C12 | sing | 1.46Å | 1.48Å | |
| C03 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| N03 | C07 | sing | 1.38Å | 1.43Å | |
| C04 | C05 | sing | 1.40Å | 1.44Å | Aromatic |
| N04 | C11 | sing | 1.47Å | 1.45Å | |
| N04 | C13 | sing | 1.47Å | 1.46Å | |
| N04 | C14 | sing | 1.47Å | 1.46Å | |
| C05 | C06 | doub | 1.39Å | 1.49Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.50Å | |
| C09 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C16 | 110.5° | 111.0° |
| C | N | C17 | 107.9° | 111.0° |
| N | C | H | 109.5° | 109.5° |
| N | C | HA | 109.5° | 109.4° |
| N | C | HB | 109.4° | 109.5° |
| C16 | N | C17 | 110.9° | 110.9° |
| N | C16 | C15 | 112.1° | 109.4° |
| N | C16 | H16 | 108.6° | 109.5° |
| N | C16 | H16A | 108.6° | 109.5° |
| N | C17 | H17 | 109.5° | 109.4° |
| N | C17 | H17A | 109.5° | 109.5° |
| N | C17 | H17B | 109.4° | 109.5° |
| C01 | O | C10 | 116.3° | 118.0° |
| O | C01 | C02 | 121.5° | 118.3° |
| O | C01 | C06 | 119.1° | 121.7° |
| O | C10 | C09 | 111.6° | 108.3° |
| O | C10 | H10 | 108.8° | 109.8° |
| O | C10 | H10A | 108.8° | 109.7° |
| C02 | C01 | C06 | 119.4° | 120.0° |
| C01 | C02 | C03 | 122.7° | 120.8° |
| C01 | C02 | H02 | 118.6° | 119.6° |
| C01 | C06 | C05 | 119.8° | 119.7° |
| C01 | C06 | C08 | 120.8° | 121.4° |
| C04 | N01 | C07 | 106.0° | 109.6° |
| N01 | C04 | C03 | 126.6° | 133.4° |
| N01 | C04 | C05 | 111.7° | 107.1° |
| N01 | C07 | N02 | 109.3° | 109.9° |
| N01 | C07 | N03 | 125.4° | 125.1° |
| C02 | C03 | C04 | 116.3° | 119.7° |
| C03 | C02 | H02 | 118.7° | 119.6° |
| C02 | C03 | H03 | 121.9° | 120.1° |
| C05 | N02 | C07 | 111.1° | 107.3° |
| C05 | N02 | C12 | 124.2° | 126.4° |
| N02 | C05 | C04 | 101.9° | 106.2° |
| N02 | C05 | C06 | 138.0° | 133.5° |
| C07 | N02 | C12 | 124.6° | 126.4° |
| N02 | C07 | N03 | 125.2° | 125.0° |
| N02 | C12 | C15 | 115.5° | 109.5° |
| N02 | C12 | H12 | 107.5° | 109.5° |
| N02 | C12 | H12A | 107.5° | 109.5° |
| C03 | C04 | C05 | 121.7° | 119.5° |
| C04 | C03 | H03 | 121.9° | 120.2° |
| C07 | N03 | HN03 | 109.5° | 120.0° |
| C07 | N03 | HN0A | 109.5° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.3° |
| C11 | N04 | C13 | 109.3° | 111.0° |
| C11 | N04 | C14 | 107.5° | 111.0° |
| N04 | C11 | C09 | 105.3° | 109.4° |
| N04 | C11 | H11 | 110.9° | 109.5° |
| N04 | C11 | H11A | 110.9° | 109.4° |
| C13 | N04 | C14 | 110.7° | 111.0° |
| N04 | C13 | H13 | 109.5° | 109.5° |
| N04 | C13 | H13A | 109.5° | 109.4° |
| N04 | C13 | H13B | 109.4° | 109.4° |
| N04 | C14 | H14 | 109.5° | 109.5° |
| N04 | C14 | H14A | 109.4° | 109.5° |
| N04 | C14 | H14B | 109.5° | 109.5° |
| C05 | C06 | C08 | 119.5° | 118.9° |
| C06 | C08 | C09 | 115.2° | 109.8° |
| C06 | C08 | H08 | 107.6° | 109.5° |
| C06 | C08 | H08A | 107.6° | 109.4° |
| C08 | C09 | C10 | 112.6° | 108.2° |
| C08 | C09 | C11 | 110.8° | 109.7° |
| C09 | C08 | H08 | 107.6° | 109.4° |
| C09 | C08 | H08A | 107.6° | 109.4° |
| C08 | C09 | H09 | 106.9° | 109.8° |
| C10 | C09 | C11 | 111.1° | 109.7° |
| C10 | C09 | H09 | 106.6° | 109.7° |
| C09 | C10 | H10 | 108.8° | 109.6° |
| C09 | C10 | H10A | 108.7° | 109.7° |
| C11 | C09 | H09 | 108.5° | 109.8° |
| C09 | C11 | H11 | 110.9° | 109.5° |
| C09 | C11 | H11A | 110.9° | 109.5° |
| C12 | C15 | C16 | 108.6° | 109.5° |
| C15 | C12 | H12 | 107.5° | 109.4° |
| C15 | C12 | H12A | 107.5° | 109.5° |
| C12 | C15 | H15 | 109.8° | 109.4° |
| C12 | C15 | H15A | 109.7° | 109.5° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C16 | C15 | H15A | 109.8° | 109.5° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| C15 | C16 | H16A | 108.6° | 109.5° |
| H | C | HA | 109.4° | 109.5° |
| H | C | HB | 109.5° | 109.4° |
| HA | C | HB | 109.5° | 109.5° |
| HN03 | N03 | HN0A | 109.5° | 120.0° |
| H08 | C08 | H08A | 111.3° | 109.4° |
| H10 | C10 | H10A | 110.2° | 109.7° |
| H11 | C11 | H11A | 108.0° | 109.5° |
| H12 | C12 | H12A | 111.3° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.4° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.2° | 109.5° |
| H16 | C16 | H16A | 110.3° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C16 | C17 | 119.6° | 123.9° |
| C | N | C16 | C15 | 78.4° | 170.0° |
| N | C | H | HA | 120.0° | 119.9° |
| N | C | H | HB | 120.0° | 120.1° |
| N | C | HA | HB | 120.0° | 120.1° |
| C | N | C16 | H16 | 41.6° | 50.0° |
| C | N | C16 | H16A | 161.6° | 70.0° |
| C | N | C17 | H17 | 180.0° | 60.0° |
| C | N | C17 | H17A | 60.0° | 180.0° |
| C | N | C17 | H17B | 60.0° | 59.9° |
| N | C16 | C15 | C12 | 172.4° | 180.0° |
| N | C16 | C15 | H16 | 120.0° | 120.0° |
| N | C16 | C15 | H16A | 120.0° | 120.0° |
| C16 | N | C | H | 180.0° | 60.1° |
| C16 | N | C | HA | 60.0° | 180.0° |
| C16 | N | C | HB | 60.0° | 59.9° |
| N | C16 | C15 | H15 | 52.4° | 60.0° |
| N | C16 | C15 | H15A | 67.6° | 60.0° |
| N | C16 | H16 | H16A | 118.9° | 120.0° |
| C16 | N | C17 | H17 | 58.9° | 176.1° |
| C16 | N | C17 | H17A | 61.1° | 56.1° |
| C16 | N | C17 | H17B | 178.9° | 64.0° |
| C17 | N | C16 | C15 | 162.0° | 66.1° |
| C17 | N | C | H | 58.6° | 176.1° |
| C17 | N | C | HA | 61.4° | 56.1° |
| C17 | N | C | HB | 178.6° | 63.9° |
| C17 | N | C16 | H16 | 77.9° | 173.9° |
| C17 | N | C16 | H16A | 42.1° | 53.9° |
| N | C17 | H17 | H17A | 120.0° | 120.0° |
| N | C17 | H17 | H17B | 120.0° | 120.0° |
| N | C17 | H17A | H17B | 120.0° | 120.1° |
| O | C01 | C02 | C06 | 178.6° | 179.9° |
| O | C01 | C02 | C03 | 177.4° | 179.9° |
| O | C01 | C06 | C05 | 178.6° | 179.7° |
| O | C01 | C06 | C08 | 1.5° | 0.5° |
| C01 | O | C10 | C09 | 59.0° | 49.2° |
| O | C01 | C02 | H02 | 2.5° | 0.1° |
| C01 | O | C10 | H10 | 179.0° | 168.9° |
| C01 | O | C10 | H10A | 61.0° | 70.5° |
| C10 | O | C01 | C02 | 145.1° | 162.7° |
| C10 | O | C01 | C06 | 36.3° | 17.2° |
| O | C10 | C09 | C08 | 46.0° | 64.6° |
| O | C10 | C09 | H10 | 120.0° | 119.7° |
| O | C10 | C09 | H10A | 120.0° | 119.7° |
| O | C10 | C09 | C11 | 171.0° | 175.7° |
| O | C10 | C09 | H09 | 70.9° | 55.1° |
| O | C10 | H10 | H10A | 119.1° | 120.6° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.6° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.3° |
| C02 | C01 | C06 | C08 | 179.9° | 179.4° |
| C01 | C02 | C03 | H03 | 178.4° | 179.9° |
| C06 | C01 | C02 | C03 | 1.2° | 0.2° |
| C01 | C06 | C05 | N02 | 179.9° | 179.8° |
| C01 | C06 | C05 | C04 | 0.6° | 0.3° |
| C01 | C06 | C05 | C08 | 179.9° | 179.8° |
| C01 | C06 | C08 | C09 | 7.9° | 17.9° |
| C06 | C01 | C02 | H02 | 178.9° | 179.8° |
| C01 | C06 | C08 | H08 | 127.9° | 102.2° |
| C01 | C06 | C08 | H08A | 112.1° | 137.9° |
| N01 | C04 | C03 | C02 | 179.2° | 179.9° |
| N01 | C04 | C05 | N02 | 0.2° | 0.0° |
| C04 | N01 | C07 | N02 | 0.5° | 0.0° |
| N01 | C04 | C03 | C05 | 179.7° | 179.9° |
| C04 | N01 | C07 | N03 | 179.9° | 180.0° |
| N01 | C04 | C05 | C06 | 179.7° | 179.9° |
| N01 | C04 | C03 | H03 | 0.7° | 0.1° |
| N01 | C07 | N02 | C05 | 0.4° | 0.0° |
| N01 | C07 | N02 | N03 | 179.4° | 180.0° |
| N01 | C07 | N02 | C12 | 176.7° | 180.0° |
| C07 | N01 | C04 | C03 | 179.3° | 179.9° |
| C07 | N01 | C04 | C05 | 0.4° | 0.0° |
| N01 | C07 | N03 | HN03 | 0.0° | 0.0° |
| N01 | C07 | N03 | HN0A | 120.0° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.0° | 0.1° |
| C05 | N02 | C07 | C12 | 176.4° | 180.0° |
| N02 | C05 | C04 | C03 | 179.6° | 180.0° |
| C05 | N02 | C07 | N03 | 179.8° | 179.9° |
| N02 | C05 | C04 | C06 | 179.5° | 179.9° |
| N02 | C05 | C06 | C08 | 0.2° | 0.4° |
| C05 | N02 | C12 | C15 | 94.9° | 94.5° |
| C05 | N02 | C12 | H12 | 145.0° | 25.4° |
| C05 | N02 | C12 | H12A | 25.1° | 145.5° |
| C07 | N02 | C05 | C04 | 0.1° | 0.0° |
| C07 | N02 | C05 | C06 | 179.3° | 179.9° |
| C07 | N02 | C12 | C15 | 89.2° | 85.5° |
| N02 | C07 | N03 | HN03 | 179.3° | 180.0° |
| N02 | C07 | N03 | HN0A | 60.7° | 0.0° |
| C07 | N02 | C12 | H12 | 30.9° | 154.5° |
| C07 | N02 | C12 | H12A | 150.8° | 34.5° |
| C12 | N02 | C07 | N03 | 3.8° | 0.0° |
| C12 | N02 | C05 | C04 | 176.5° | 180.0° |
| C12 | N02 | C05 | C06 | 2.9° | 0.1° |
| N02 | C12 | C15 | H12 | 120.0° | 120.0° |
| N02 | C12 | C15 | H12A | 120.0° | 120.0° |
| N02 | C12 | C15 | C16 | 175.3° | 180.0° |
| N02 | C12 | H12 | H12A | 117.5° | 120.0° |
| N02 | C12 | C15 | H15 | 64.7° | 60.0° |
| N02 | C12 | C15 | H15A | 55.3° | 60.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | H02 | 178.4° | 179.9° |
| C07 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| C04 | C05 | C06 | C08 | 179.5° | 179.5° |
| C05 | C04 | C03 | H03 | 179.0° | 179.9° |
| C11 | N04 | C13 | C14 | 118.2° | 123.9° |
| N04 | C11 | C09 | C08 | 153.9° | 65.4° |
| N04 | C11 | C09 | C10 | 80.2° | 175.9° |
| N04 | C11 | C09 | H11 | 120.0° | 120.0° |
| N04 | C11 | C09 | H11A | 120.0° | 119.9° |
| N04 | C11 | C09 | H09 | 36.7° | 55.3° |
| N04 | C11 | H11 | H11A | 121.7° | 120.0° |
| C11 | N04 | C13 | H13 | 180.0° | 64.6° |
| C11 | N04 | C13 | H13A | 60.0° | 175.4° |
| C11 | N04 | C13 | H13B | 60.0° | 55.4° |
| C11 | N04 | C14 | H14 | 180.0° | 60.0° |
| C11 | N04 | C14 | H14A | 60.0° | 180.0° |
| C11 | N04 | C14 | H14B | 60.0° | 60.0° |
| C13 | N04 | C11 | C09 | 176.3° | 75.7° |
| C13 | N04 | C11 | H11 | 56.3° | 164.3° |
| C13 | N04 | C11 | H11A | 63.7° | 44.3° |
| N04 | C13 | H13 | H13A | 120.0° | 120.0° |
| N04 | C13 | H13 | H13B | 120.0° | 120.0° |
| N04 | C13 | H13A | H13B | 120.0° | 119.9° |
| C13 | N04 | C14 | H14 | 60.7° | 176.1° |
| C13 | N04 | C14 | H14A | 59.4° | 56.1° |
| C13 | N04 | C14 | H14B | 179.3° | 63.9° |
| C14 | N04 | C11 | C09 | 56.1° | 160.4° |
| C14 | N04 | C11 | H11 | 64.0° | 40.4° |
| C14 | N04 | C11 | H11A | 176.0° | 79.7° |
| C14 | N04 | C13 | H13 | 61.8° | 59.4° |
| C14 | N04 | C13 | H13A | 178.2° | 60.7° |
| C14 | N04 | C13 | H13B | 58.2° | 179.4° |
| N04 | C14 | H14 | H14A | 120.0° | 120.1° |
| N04 | C14 | H14 | H14B | 120.0° | 120.0° |
| N04 | C14 | H14A | H14B | 120.0° | 120.0° |
| C05 | C06 | C08 | C09 | 172.0° | 162.4° |
| C05 | C06 | C08 | H08 | 52.0° | 77.6° |
| C05 | C06 | C08 | H08A | 68.0° | 42.3° |
| C06 | C08 | C09 | H08 | 120.0° | 120.1° |
| C06 | C08 | C09 | H08A | 120.0° | 120.1° |
| C06 | C08 | C09 | C10 | 14.3° | 48.2° |
| C06 | C08 | C09 | C11 | 139.4° | 167.8° |
| C06 | C08 | H08 | H08A | 117.7° | 119.9° |
| C06 | C08 | C09 | H09 | 102.5° | 71.4° |
| C08 | C09 | C10 | C11 | 125.0° | 119.7° |
| C08 | C09 | C10 | H09 | 116.9° | 119.7° |
| C08 | C09 | C11 | H09 | 117.1° | 120.7° |
| C09 | C08 | H08 | H08A | 117.6° | 119.8° |
| C08 | C09 | C10 | H10 | 166.1° | 175.6° |
| C08 | C09 | C10 | H10A | 73.9° | 55.1° |
| C08 | C09 | C11 | H11 | 33.9° | 54.6° |
| C08 | C09 | C11 | H11A | 86.2° | 174.7° |
| C10 | C09 | C11 | H09 | 116.9° | 120.6° |
| C10 | C09 | C08 | H08 | 105.7° | 71.9° |
| C10 | C09 | C08 | H08A | 134.3° | 168.3° |
| C09 | C10 | H10 | H10A | 119.1° | 120.5° |
| C10 | C09 | C11 | H11 | 159.8° | 64.2° |
| C10 | C09 | C11 | H11A | 39.8° | 55.9° |
| C11 | C09 | C08 | H08 | 19.4° | 47.7° |
| C11 | C09 | C08 | H08A | 100.6° | 72.1° |
| C11 | C09 | C10 | H10 | 69.0° | 56.0° |
| C11 | C09 | C10 | H10A | 51.0° | 64.5° |
| C09 | C11 | H11 | H11A | 121.7° | 120.1° |
| C12 | C15 | C16 | H15 | 120.0° | 120.0° |
| C12 | C15 | C16 | H15A | 120.0° | 120.0° |
| C15 | C12 | H12 | H12A | 117.5° | 119.9° |
| C12 | C15 | H15 | H15A | 120.3° | 119.9° |
| C12 | C15 | C16 | H16 | 52.4° | 60.0° |
| C12 | C15 | C16 | H16A | 67.6° | 60.0° |
| C16 | C15 | C12 | H12 | 55.3° | 60.0° |
| C16 | C15 | C12 | H12A | 64.7° | 60.0° |
| C16 | C15 | H15 | H15A | 120.4° | 120.1° |
| C15 | C16 | H16 | H16A | 119.0° | 120.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| H02 | C02 | C03 | H03 | 1.6° | 0.1° |
| H08 | C08 | C09 | H09 | 137.5° | 168.5° |
| H08A | C08 | C09 | H09 | 17.5° | 48.7° |
| H09 | C09 | C10 | H10 | 49.1° | 64.7° |
| H09 | C09 | C10 | H10A | 169.1° | 174.8° |
| H09 | C09 | C11 | H11 | 83.3° | 175.3° |
| H09 | C09 | C11 | H11A | 156.7° | 64.6° |
| H12 | C12 | C15 | H15 | 175.3° | 180.0° |
| H12 | C12 | C15 | H15A | 64.7° | 60.1° |
| H12A | C12 | C15 | H15 | 55.4° | 60.1° |
| H12A | C12 | C15 | H15A | 175.3° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.1° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
| H15 | C15 | C16 | H16 | 67.6° | 60.0° |
| H15 | C15 | C16 | H16A | 172.4° | 180.0° |
| H15A | C15 | C16 | H16 | 172.4° | 180.0° |
| H15A | C15 | C16 | H16A | 52.4° | 60.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
