71S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C22 | sing | 1.39Å | 1.35Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C15 | sing | 1.51Å | 1.51Å | |
| C29 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C18 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.34Å | |
| C08 | C06 | sing | 1.51Å | 1.49Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N18 | HA1 | sing | 1.01Å | 1.00Å | |
| N18 | HB2 | sing | 1.01Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C22 | C23 | 120.6° | 119.7° |
| N22 | C22 | N21 | 119.0° | 119.7° |
| C22 | N22 | H221 | 109.5° | 120.0° |
| C22 | N22 | H222 | 109.5° | 120.0° |
| C23 | C22 | N21 | 120.4° | 120.6° |
| C22 | C23 | C24 | 119.4° | 119.1° |
| C22 | C23 | H23 | 120.3° | 120.4° |
| C22 | N21 | C26 | 121.0° | 121.6° |
| C23 | C24 | C27 | 119.1° | 120.8° |
| C23 | C24 | C25 | 119.7° | 118.5° |
| C24 | C23 | H23 | 120.3° | 120.4° |
| C27 | C24 | C25 | 121.2° | 120.7° |
| C24 | C27 | H271 | 109.5° | 109.5° |
| C24 | C27 | H272 | 109.5° | 109.4° |
| C24 | C27 | H273 | 109.5° | 109.4° |
| C24 | C25 | C26 | 118.5° | 119.3° |
| C24 | C25 | H25 | 120.7° | 120.3° |
| C25 | C26 | N21 | 121.0° | 120.9° |
| C25 | C26 | C28 | 121.4° | 119.6° |
| C26 | C25 | H25 | 120.8° | 120.3° |
| N21 | C26 | C28 | 117.6° | 119.5° |
| C26 | C28 | C29 | 108.7° | 109.5° |
| C26 | C28 | H281 | 109.7° | 109.5° |
| C26 | C28 | H282 | 109.6° | 109.5° |
| C28 | C29 | C15 | 112.1° | 109.5° |
| C28 | C29 | C18 | 108.6° | 109.5° |
| C29 | C28 | H281 | 109.6° | 109.4° |
| C29 | C28 | H282 | 109.6° | 109.5° |
| C28 | C29 | H29 | 106.8° | 109.5° |
| C15 | C29 | C18 | 115.1° | 109.4° |
| C29 | C15 | C14 | 116.1° | 120.4° |
| C29 | C15 | C16 | 124.9° | 120.4° |
| C15 | C29 | H29 | 107.1° | 109.5° |
| C29 | C18 | N18 | 118.7° | 109.5° |
| C18 | C29 | H29 | 106.7° | 109.4° |
| C29 | C18 | H181 | 107.1° | 109.5° |
| C29 | C18 | H182 | 107.1° | 109.5° |
| C14 | C15 | C16 | 119.0° | 119.2° |
| C15 | C14 | N11 | 121.3° | 120.7° |
| C15 | C14 | H14 | 119.4° | 119.6° |
| C15 | C16 | C11 | 118.5° | 118.4° |
| C15 | C16 | H16 | 120.8° | 120.8° |
| C14 | N11 | C12 | 120.4° | 121.7° |
| N11 | C14 | H14 | 119.3° | 119.7° |
| N18 | C18 | H181 | 107.1° | 109.4° |
| N18 | C18 | H182 | 107.1° | 109.4° |
| C18 | N18 | HA1 | 109.5° | 111.0° |
| C18 | N18 | HB2 | 109.5° | 111.0° |
| C11 | C12 | N11 | 122.0° | 120.8° |
| C12 | C11 | C16 | 118.8° | 119.2° |
| C12 | C11 | C09 | 115.7° | 120.5° |
| C11 | C12 | H12 | 119.0° | 119.6° |
| N11 | C12 | H12 | 119.0° | 119.6° |
| C16 | C11 | C09 | 125.5° | 120.4° |
| C11 | C16 | H16 | 120.7° | 120.8° |
| C11 | C09 | C08 | 120.1° | 109.4° |
| C11 | C09 | H091 | 106.8° | 109.5° |
| C11 | C09 | H092 | 106.7° | 109.4° |
| C09 | C08 | C06 | 124.3° | 109.4° |
| C08 | C09 | H091 | 106.7° | 109.5° |
| C08 | C09 | H092 | 106.8° | 109.5° |
| C09 | C08 | H081 | 105.7° | 109.5° |
| C09 | C08 | H082 | 105.7° | 109.5° |
| C08 | C06 | N01 | 121.5° | 119.6° |
| C08 | C06 | C05 | 120.5° | 119.5° |
| C06 | C08 | H081 | 105.7° | 109.4° |
| C06 | C08 | H082 | 105.7° | 109.4° |
| N01 | C06 | C05 | 117.7° | 120.9° |
| C06 | N01 | C02 | 123.1° | 121.6° |
| C06 | C05 | C04 | 120.3° | 119.3° |
| C06 | C05 | H05 | 119.9° | 120.4° |
| N01 | C02 | N02 | 118.0° | 119.7° |
| N01 | C02 | C03 | 121.6° | 120.6° |
| N02 | C02 | C03 | 120.4° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C02 | C03 | C04 | 116.6° | 119.1° |
| C02 | C03 | H03 | 121.7° | 120.4° |
| C03 | C04 | C05 | 120.8° | 118.5° |
| C03 | C04 | C07 | 119.6° | 120.7° |
| C04 | C03 | H03 | 121.7° | 120.5° |
| C05 | C04 | C07 | 119.6° | 120.7° |
| C04 | C05 | H05 | 119.9° | 120.3° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.4° | 109.4° |
| C04 | C07 | H073 | 109.5° | 109.4° |
| H221 | N22 | H222 | 109.4° | 120.0° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| HA1 | N18 | HB2 | 109.4° | 111.1° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C22 | C23 | N21 | 179.9° | 179.7° |
| N22 | C22 | C23 | C24 | 180.0° | 180.0° |
| N22 | C22 | N21 | C26 | 179.9° | 179.7° |
| C22 | N22 | H221 | H222 | 120.0° | 179.7° |
| N22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | N21 | C26 | 0.0° | 0.6° |
| C23 | C22 | N22 | H221 | 179.9° | 0.1° |
| C23 | C22 | N22 | H222 | 59.9° | 179.7° |
| N21 | C22 | C23 | C24 | 0.0° | 0.3° |
| C22 | N21 | C26 | C25 | 0.1° | 0.5° |
| C22 | N21 | C26 | C28 | 179.3° | 179.7° |
| N21 | C22 | N22 | H221 | 0.0° | 179.8° |
| N21 | C22 | N22 | H222 | 120.0° | 0.6° |
| N21 | C22 | C23 | H23 | 180.0° | 179.7° |
| C23 | C24 | C27 | C25 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C27 | H271 | 89.9° | 90.0° |
| C23 | C24 | C27 | H272 | 150.1° | 150.0° |
| C23 | C24 | C27 | H273 | 30.1° | 30.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C27 | C24 | C25 | C26 | 179.8° | 179.9° |
| C27 | C24 | C23 | H23 | 0.2° | 0.1° |
| C24 | C27 | H271 | H272 | 120.0° | 120.0° |
| C24 | C27 | H271 | H273 | 120.0° | 120.0° |
| C24 | C27 | H272 | H273 | 120.0° | 119.9° |
| C27 | C24 | C25 | H25 | 0.2° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | N21 | 0.1° | 0.2° |
| C24 | C25 | C26 | C28 | 179.3° | 180.0° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| C25 | C24 | C27 | H271 | 89.9° | 90.0° |
| C25 | C24 | C27 | H272 | 30.1° | 30.0° |
| C25 | C24 | C27 | H273 | 150.1° | 150.0° |
| C25 | C26 | N21 | C28 | 179.4° | 179.7° |
| C25 | C26 | C28 | C29 | 102.9° | 125.0° |
| C25 | C26 | C28 | H281 | 137.2° | 115.0° |
| C25 | C26 | C28 | H282 | 16.9° | 5.0° |
| N21 | C26 | C28 | C29 | 76.4° | 54.7° |
| N21 | C26 | C25 | H25 | 179.9° | 179.8° |
| N21 | C26 | C28 | H281 | 43.4° | 65.2° |
| N21 | C26 | C28 | H282 | 163.7° | 174.7° |
| C26 | C28 | C29 | H281 | 119.9° | 120.0° |
| C26 | C28 | C29 | H282 | 119.9° | 120.0° |
| C26 | C28 | C29 | C15 | 96.1° | 175.0° |
| C26 | C28 | C29 | C18 | 135.6° | 65.0° |
| C28 | C26 | C25 | H25 | 0.7° | 0.0° |
| C26 | C28 | H281 | H282 | 120.4° | 120.0° |
| C26 | C28 | C29 | H29 | 21.0° | 55.0° |
| C28 | C29 | C15 | C18 | 124.7° | 120.0° |
| C28 | C29 | C15 | H29 | 116.8° | 120.1° |
| C28 | C29 | C18 | H29 | 114.7° | 120.0° |
| C28 | C29 | C15 | C14 | 118.4° | 60.0° |
| C28 | C29 | C15 | C16 | 61.7° | 120.3° |
| C28 | C29 | C18 | N18 | 160.7° | 65.0° |
| C29 | C28 | H281 | H282 | 120.3° | 120.0° |
| C28 | C29 | C18 | H181 | 39.4° | 175.0° |
| C28 | C29 | C18 | H182 | 78.0° | 55.0° |
| C15 | C29 | C18 | H29 | 118.7° | 120.0° |
| C29 | C15 | C14 | C16 | 179.9° | 179.7° |
| C29 | C15 | C14 | N11 | 179.4° | 180.0° |
| C15 | C29 | C18 | N18 | 34.1° | 175.0° |
| C29 | C15 | C16 | C11 | 178.5° | 180.0° |
| C15 | C29 | C28 | H281 | 23.8° | 55.1° |
| C15 | C29 | C28 | H282 | 144.1° | 65.0° |
| C15 | C29 | C18 | H181 | 87.2° | 55.0° |
| C15 | C29 | C18 | H182 | 155.5° | 65.0° |
| C29 | C15 | C14 | H14 | 0.6° | 0.0° |
| C29 | C15 | C16 | H16 | 1.5° | 0.0° |
| C18 | C29 | C15 | C14 | 116.8° | 60.0° |
| C18 | C29 | C15 | C16 | 63.1° | 119.7° |
| C29 | C18 | N18 | H181 | 121.3° | 120.0° |
| C29 | C18 | N18 | H182 | 121.3° | 120.0° |
| C18 | C29 | C28 | H281 | 104.5° | 175.0° |
| C18 | C29 | C28 | H282 | 15.8° | 55.0° |
| C29 | C18 | H181 | H182 | 115.8° | 120.1° |
| C29 | C18 | N18 | HA1 | 180.0° | 56.0° |
| C29 | C18 | N18 | HB2 | 60.0° | 179.9° |
| C15 | C14 | N11 | H14 | 180.0° | 179.9° |
| C15 | C14 | N11 | C12 | 0.3° | 0.1° |
| C14 | C15 | C16 | C11 | 1.4° | 0.3° |
| C14 | C15 | C29 | H29 | 1.6° | 179.9° |
| C14 | C15 | C16 | H16 | 178.6° | 179.7° |
| C16 | C15 | C14 | N11 | 0.5° | 0.3° |
| C15 | C16 | C11 | C12 | 2.0° | 0.1° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C09 | 179.9° | 179.7° |
| C16 | C15 | C29 | H29 | 178.5° | 0.2° |
| C16 | C15 | C14 | H14 | 179.5° | 179.7° |
| C14 | N11 | C12 | C11 | 1.0° | 0.2° |
| C14 | N11 | C12 | H12 | 179.0° | 180.0° |
| N18 | C18 | C29 | H29 | 84.6° | 55.0° |
| N18 | C18 | H181 | H182 | 115.8° | 119.9° |
| C18 | N18 | HA1 | HB2 | 120.0° | 124.0° |
| C11 | C12 | N11 | H12 | 180.0° | 179.8° |
| C12 | C11 | C16 | C09 | 177.9° | 179.8° |
| C12 | C11 | C09 | C08 | 64.8° | 89.9° |
| C12 | C11 | C16 | H16 | 178.0° | 179.9° |
| C12 | C11 | C09 | H091 | 56.7° | 150.0° |
| C12 | C11 | C09 | H092 | 173.7° | 30.0° |
| N11 | C12 | C11 | C16 | 1.8° | 0.2° |
| N11 | C12 | C11 | C09 | 179.9° | 180.0° |
| C12 | N11 | C14 | H14 | 179.7° | 180.0° |
| C16 | C11 | C09 | C08 | 117.3° | 90.2° |
| C16 | C11 | C12 | H12 | 178.1° | 180.0° |
| C16 | C11 | C09 | H091 | 121.3° | 29.8° |
| C16 | C11 | C09 | H092 | 4.2° | 149.8° |
| C11 | C09 | C08 | H091 | 121.5° | 120.0° |
| C11 | C09 | C08 | H092 | 121.5° | 119.9° |
| C11 | C09 | C08 | C06 | 175.9° | 180.0° |
| C09 | C11 | C16 | H16 | 0.1° | 0.2° |
| C09 | C11 | C12 | H12 | 0.1° | 0.2° |
| C11 | C09 | H091 | H092 | 115.2° | 120.0° |
| C11 | C09 | C08 | H081 | 62.1° | 60.0° |
| C11 | C09 | C08 | H082 | 53.9° | 60.1° |
| C09 | C08 | C06 | H081 | 122.0° | 120.0° |
| C09 | C08 | C06 | H082 | 122.0° | 120.0° |
| C09 | C08 | C06 | N01 | 153.0° | 55.0° |
| C09 | C08 | C06 | C05 | 32.1° | 124.7° |
| C08 | C09 | H091 | H092 | 115.2° | 120.0° |
| C09 | C08 | H081 | H082 | 113.4° | 120.0° |
| C08 | C06 | N01 | C05 | 175.0° | 179.7° |
| C08 | C06 | N01 | C02 | 176.1° | 179.9° |
| C08 | C06 | C05 | C04 | 177.1° | 179.8° |
| C06 | C08 | C09 | H091 | 54.4° | 60.0° |
| C06 | C08 | C09 | H092 | 62.6° | 60.1° |
| C06 | C08 | H081 | H082 | 113.4° | 120.0° |
| C08 | C06 | C05 | H05 | 2.9° | 0.0° |
| C06 | N01 | C02 | N02 | 178.7° | 180.0° |
| C06 | N01 | C02 | C03 | 0.3° | 0.0° |
| N01 | C06 | C05 | C04 | 2.1° | 0.5° |
| N01 | C06 | C08 | H081 | 31.0° | 175.0° |
| N01 | C06 | C08 | H082 | 84.9° | 65.0° |
| N01 | C06 | C05 | H05 | 177.9° | 179.7° |
| C05 | C06 | N01 | C02 | 1.1° | 0.2° |
| C06 | C05 | C04 | C03 | 1.7° | 0.5° |
| C06 | C05 | C04 | H05 | 180.0° | 179.8° |
| C06 | C05 | C04 | C07 | 179.9° | 179.7° |
| C05 | C06 | C08 | H081 | 154.1° | 4.7° |
| C05 | C06 | C08 | H082 | 89.9° | 115.3° |
| N01 | C02 | N02 | C03 | 178.5° | 179.9° |
| N01 | C02 | C03 | C04 | 0.7° | 0.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.1° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.3° | 180.0° |
| N02 | C02 | C03 | C04 | 179.1° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.9° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.2° |
| C02 | C03 | C04 | C07 | 178.5° | 180.0° |
| C03 | C02 | N02 | H021 | 178.5° | 180.0° |
| C03 | C02 | N02 | H022 | 61.5° | 0.0° |
| C03 | C04 | C05 | C07 | 178.2° | 179.8° |
| C03 | C04 | C05 | H05 | 178.3° | 179.7° |
| C03 | C04 | C07 | H071 | 89.1° | 90.0° |
| C03 | C04 | C07 | H072 | 150.9° | 150.0° |
| C03 | C04 | C07 | H073 | 30.9° | 30.0° |
| C05 | C04 | C03 | H03 | 179.7° | 179.8° |
| C05 | C04 | C07 | H071 | 89.1° | 89.8° |
| C05 | C04 | C07 | H072 | 30.9° | 30.3° |
| C05 | C04 | C07 | H073 | 150.9° | 150.2° |
| C07 | C04 | C05 | H05 | 0.1° | 0.0° |
| C07 | C04 | C03 | H03 | 1.5° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 119.9° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H281 | C28 | C29 | H29 | 140.8° | 65.0° |
| H282 | C28 | C29 | H29 | 98.9° | 174.9° |
| H29 | C29 | C18 | H181 | 154.1° | 65.0° |
| H29 | C29 | C18 | H182 | 36.8° | 175.0° |
| H181 | C18 | N18 | HA1 | 58.7° | 64.0° |
| H181 | C18 | N18 | HB2 | 178.6° | 60.0° |
| H182 | C18 | N18 | HA1 | 58.7° | 176.0° |
| H182 | C18 | N18 | HB2 | 61.3° | 59.9° |
| H091 | C09 | C08 | H081 | 176.4° | 180.0° |
| H091 | C09 | C08 | H082 | 67.6° | 60.0° |
| H092 | C09 | C08 | H081 | 59.4° | 59.9° |
| H092 | C09 | C08 | H082 | 175.4° | 180.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
