7S7
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 | 1.39Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C26 | C20 | sing | 1.51Å | 1.55Å | |
| C20 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | N19 | sing | 1.47Å | 1.50Å | |
| C16 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.36Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.37Å | |
| C02 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| 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 | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å | |
| N19 | H192 | sing | 1.01Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | 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 | 123.1° | 119.7° |
| N22 | C22 | N21 | 117.5° | 119.7° |
| C22 | N22 | H221 | 109.5° | 120.0° |
| C22 | N22 | H222 | 109.5° | 120.0° |
| C23 | C22 | N21 | 119.1° | 120.6° |
| C22 | C23 | C24 | 121.7° | 119.1° |
| C22 | C23 | H23 | 119.1° | 120.5° |
| C22 | N21 | C26 | 120.5° | 121.6° |
| C23 | C24 | C27 | 125.6° | 120.7° |
| C23 | C24 | C25 | 117.3° | 118.5° |
| C24 | C23 | H23 | 119.1° | 120.5° |
| C27 | C24 | C25 | 116.5° | 120.7° |
| C24 | C27 | H271 | 109.5° | 109.4° |
| C24 | C27 | H272 | 109.4° | 109.5° |
| C24 | C27 | H273 | 109.5° | 109.5° |
| C24 | C25 | C26 | 119.9° | 119.3° |
| C24 | C25 | H25 | 120.1° | 120.3° |
| C25 | C26 | N21 | 120.8° | 120.9° |
| C25 | C26 | C20 | 118.4° | 119.6° |
| C26 | C25 | H25 | 120.0° | 120.3° |
| N21 | C26 | C20 | 120.6° | 119.6° |
| C26 | C20 | C17 | 114.2° | 109.5° |
| C26 | C20 | H201 | 108.3° | 109.5° |
| C26 | C20 | H202 | 108.3° | 109.5° |
| C20 | C17 | C18 | 111.1° | 109.5° |
| C20 | C17 | C16 | 106.5° | 109.5° |
| C17 | C20 | H201 | 108.3° | 109.4° |
| C17 | C20 | H202 | 108.3° | 109.4° |
| C20 | C17 | H17 | 108.2° | 109.5° |
| C18 | C17 | C16 | 115.6° | 109.5° |
| C17 | C18 | N19 | 115.9° | 109.5° |
| C18 | C17 | H17 | 107.3° | 109.5° |
| C17 | C18 | H181 | 107.8° | 109.5° |
| C17 | C18 | H182 | 107.9° | 109.5° |
| C17 | C16 | N11 | 120.8° | 119.6° |
| C17 | C16 | C15 | 120.3° | 119.6° |
| C16 | C17 | H17 | 108.1° | 109.5° |
| N19 | C18 | H181 | 107.8° | 109.5° |
| N19 | C18 | H182 | 107.8° | 109.4° |
| C18 | N19 | H191 | 109.5° | 111.0° |
| C18 | N19 | H192 | 109.5° | 111.0° |
| N11 | C16 | C15 | 118.8° | 120.8° |
| C16 | N11 | C12 | 123.4° | 121.7° |
| C16 | C15 | C14 | 119.2° | 119.1° |
| C16 | C15 | H15 | 120.4° | 120.4° |
| N11 | C12 | C13 | 119.3° | 120.7° |
| N11 | C12 | C09 | 120.4° | 119.6° |
| C15 | C14 | C13 | 119.8° | 118.4° |
| C14 | C15 | H15 | 120.4° | 120.4° |
| C15 | C14 | H14 | 120.1° | 120.8° |
| C14 | C13 | C12 | 119.5° | 119.2° |
| C13 | C14 | H14 | 120.1° | 120.8° |
| C14 | C13 | H13 | 120.2° | 120.4° |
| C13 | C12 | C09 | 120.3° | 119.6° |
| C12 | C13 | H13 | 120.2° | 120.4° |
| C12 | C09 | C08 | 112.0° | 109.5° |
| C12 | C09 | H091 | 108.8° | 109.4° |
| C12 | C09 | H092 | 108.8° | 109.5° |
| C09 | C08 | C06 | 108.8° | 109.5° |
| C08 | C09 | H091 | 108.9° | 109.5° |
| C08 | C09 | H092 | 108.8° | 109.5° |
| C09 | C08 | H081 | 109.6° | 109.5° |
| C09 | C08 | H082 | 109.6° | 109.5° |
| C08 | C06 | N01 | 117.7° | 119.6° |
| C08 | C06 | C05 | 122.5° | 119.6° |
| C06 | C08 | H081 | 109.7° | 109.5° |
| C06 | C08 | H082 | 109.6° | 109.5° |
| N01 | C06 | C05 | 119.8° | 120.8° |
| C06 | N01 | C02 | 123.4° | 121.6° |
| C06 | C05 | C04 | 118.5° | 119.4° |
| C06 | C05 | H05 | 120.7° | 120.3° |
| N01 | C02 | N02 | 119.1° | 119.7° |
| N01 | C02 | C03 | 118.8° | 120.6° |
| N02 | C02 | C03 | 122.1° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.9° | 119.1° |
| C02 | C03 | H03 | 120.6° | 120.4° |
| C03 | C04 | C05 | 120.7° | 118.5° |
| C03 | C04 | C07 | 119.5° | 120.7° |
| C04 | C03 | H03 | 120.5° | 120.5° |
| C05 | C04 | C07 | 119.8° | 120.8° |
| C04 | C05 | H05 | 120.8° | 120.3° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.4° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| H221 | N22 | H222 | 109.5° | 120.0° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.4° | 111.0° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.4° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C22 | C23 | N21 | 173.3° | 179.8° |
| N22 | C22 | C23 | C24 | 179.1° | 180.0° |
| N22 | C22 | N21 | C26 | 178.5° | 179.7° |
| C22 | N22 | H221 | H222 | 120.0° | 179.8° |
| N22 | C22 | C23 | H23 | 0.9° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 9.2° | 0.0° |
| C23 | C22 | N21 | C26 | 4.9° | 0.5° |
| C23 | C22 | N22 | H221 | 173.4° | 0.1° |
| C23 | C22 | N22 | H222 | 53.4° | 179.7° |
| N21 | C22 | C23 | C24 | 7.6° | 0.3° |
| C22 | N21 | C26 | C25 | 4.1° | 0.5° |
| C22 | N21 | C26 | C20 | 179.3° | 179.7° |
| N21 | C22 | N22 | H221 | 0.0° | 179.7° |
| N21 | C22 | N22 | H222 | 120.0° | 0.5° |
| N21 | C22 | C23 | H23 | 172.4° | 179.7° |
| C23 | C24 | C27 | C25 | 171.5° | 180.0° |
| C23 | C24 | C25 | C26 | 8.1° | 0.0° |
| C23 | C24 | C27 | H271 | 85.0° | 90.0° |
| C23 | C24 | C27 | H272 | 155.0° | 150.0° |
| C23 | C24 | C27 | H273 | 35.0° | 30.0° |
| C23 | C24 | C25 | H25 | 171.9° | 179.9° |
| C27 | C24 | C25 | C26 | 179.6° | 180.0° |
| C27 | C24 | C23 | H23 | 0.6° | 0.0° |
| C24 | C27 | H271 | H272 | 120.0° | 120.0° |
| C24 | C27 | H271 | H273 | 120.0° | 120.0° |
| C24 | C27 | H272 | H273 | 120.0° | 120.0° |
| C27 | C24 | C25 | H25 | 0.4° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | N21 | 5.8° | 0.3° |
| C24 | C25 | C26 | C20 | 178.9° | 180.0° |
| C25 | C24 | C23 | H23 | 170.8° | 180.0° |
| C25 | C24 | C27 | H271 | 86.5° | 89.9° |
| C25 | C24 | C27 | H272 | 33.5° | 30.0° |
| C25 | C24 | C27 | H273 | 153.5° | 150.1° |
| C25 | C26 | N21 | C20 | 175.2° | 179.8° |
| C25 | C26 | C20 | C17 | 115.2° | 125.0° |
| C25 | C26 | C20 | H201 | 5.5° | 115.0° |
| C25 | C26 | C20 | H202 | 124.1° | 5.0° |
| N21 | C26 | C20 | C17 | 69.5° | 54.8° |
| N21 | C26 | C25 | H25 | 174.2° | 179.8° |
| N21 | C26 | C20 | H201 | 169.8° | 65.2° |
| N21 | C26 | C20 | H202 | 51.2° | 174.7° |
| C26 | C20 | C17 | H201 | 120.7° | 120.0° |
| C26 | C20 | C17 | H202 | 120.7° | 120.0° |
| C26 | C20 | C17 | C18 | 141.7° | 65.0° |
| C26 | C20 | C17 | C16 | 91.7° | 175.0° |
| C20 | C26 | C25 | H25 | 1.1° | 0.1° |
| C26 | C20 | H201 | H202 | 117.8° | 120.1° |
| C26 | C20 | C17 | H17 | 24.2° | 55.0° |
| C20 | C17 | C18 | C16 | 121.4° | 120.0° |
| C20 | C17 | C18 | H17 | 118.0° | 120.0° |
| C20 | C17 | C16 | H17 | 116.0° | 120.0° |
| C20 | C17 | C18 | N19 | 77.1° | 65.0° |
| C20 | C17 | C16 | N11 | 108.0° | 95.0° |
| C20 | C17 | C16 | C15 | 73.5° | 84.7° |
| C17 | C20 | H201 | H202 | 117.9° | 120.0° |
| C20 | C17 | C18 | H181 | 162.0° | 175.0° |
| C20 | C17 | C18 | H182 | 43.9° | 55.0° |
| C18 | C17 | C16 | H17 | 120.1° | 120.0° |
| C17 | C18 | N19 | H181 | 120.9° | 120.0° |
| C17 | C18 | N19 | H182 | 121.0° | 120.0° |
| C18 | C17 | C16 | N11 | 15.9° | 145.0° |
| C18 | C17 | C16 | C15 | 162.6° | 35.3° |
| C18 | C17 | C20 | H201 | 97.6° | 175.0° |
| C18 | C17 | C20 | H202 | 21.0° | 55.0° |
| C17 | C18 | H181 | H182 | 117.1° | 120.0° |
| C17 | C18 | N19 | H191 | 180.0° | 56.1° |
| C17 | C18 | N19 | H192 | 60.0° | 180.0° |
| C16 | C17 | C18 | N19 | 161.5° | 175.0° |
| C17 | C16 | N11 | C15 | 178.5° | 179.7° |
| C17 | C16 | N11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 179.8° | 180.0° |
| C16 | C17 | C20 | H201 | 29.0° | 55.0° |
| C16 | C17 | C20 | H202 | 147.6° | 65.0° |
| C16 | C17 | C18 | H181 | 40.6° | 55.0° |
| C16 | C17 | C18 | H182 | 77.6° | 65.0° |
| C17 | C16 | C15 | H15 | 0.1° | 0.0° |
| N19 | C18 | C17 | H17 | 40.9° | 55.0° |
| N19 | C18 | H181 | H182 | 117.1° | 120.0° |
| C18 | N19 | H191 | H192 | 120.0° | 123.9° |
| N11 | C16 | C15 | C14 | 1.6° | 0.3° |
| C16 | N11 | C12 | C13 | 0.1° | 0.0° |
| C16 | N11 | C12 | C09 | 180.0° | 180.0° |
| N11 | C16 | C17 | H17 | 136.0° | 25.0° |
| N11 | C16 | C15 | H15 | 178.4° | 179.8° |
| C15 | C16 | N11 | C12 | 1.3° | 0.2° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C15 | C16 | C17 | H17 | 42.5° | 155.3° |
| C16 | C15 | C14 | H14 | 179.3° | 180.0° |
| N11 | C12 | C13 | C14 | 1.2° | 0.2° |
| N11 | C12 | C13 | C09 | 179.9° | 180.0° |
| N11 | C12 | C09 | C08 | 55.0° | 95.0° |
| N11 | C12 | C13 | H13 | 178.9° | 179.9° |
| N11 | C12 | C09 | H091 | 175.5° | 25.0° |
| N11 | C12 | C09 | H092 | 65.3° | 145.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.7° | 0.1° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C09 | 179.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.4° | 179.9° |
| C13 | C12 | C09 | C08 | 125.1° | 85.0° |
| C12 | C13 | C14 | H14 | 179.3° | 179.7° |
| C13 | C12 | C09 | H091 | 4.7° | 155.0° |
| C13 | C12 | C09 | H092 | 114.5° | 35.0° |
| C12 | C09 | C08 | H091 | 120.4° | 120.0° |
| C12 | C09 | C08 | H092 | 120.4° | 120.0° |
| C12 | C09 | C08 | C06 | 131.0° | 180.0° |
| C09 | C12 | C13 | H13 | 1.0° | 0.0° |
| C12 | C09 | H091 | H092 | 118.8° | 120.0° |
| C12 | C09 | C08 | H081 | 109.1° | 60.0° |
| C12 | C09 | C08 | H082 | 11.1° | 60.0° |
| C09 | C08 | C06 | H081 | 119.9° | 120.0° |
| C09 | C08 | C06 | H082 | 119.9° | 120.0° |
| C09 | C08 | C06 | N01 | 51.3° | 55.0° |
| C09 | C08 | C06 | C05 | 128.5° | 124.7° |
| C08 | C09 | H091 | H092 | 118.8° | 120.0° |
| C09 | C08 | H081 | H082 | 120.3° | 120.0° |
| C08 | C06 | N01 | C05 | 179.8° | 179.7° |
| C08 | C06 | N01 | C02 | 179.8° | 180.0° |
| C08 | C06 | C05 | C04 | 179.8° | 179.8° |
| C06 | C08 | C09 | H091 | 10.6° | 60.0° |
| C06 | C08 | C09 | H092 | 108.6° | 60.0° |
| C06 | C08 | H081 | H082 | 120.3° | 120.0° |
| C08 | C06 | C05 | H05 | 0.2° | 0.0° |
| C06 | N01 | C02 | N02 | 179.9° | 180.0° |
| C06 | N01 | C02 | C03 | 0.6° | 0.0° |
| N01 | C06 | C05 | C04 | 0.0° | 0.6° |
| N01 | C06 | C08 | H081 | 171.2° | 175.0° |
| N01 | C06 | C08 | H082 | 68.5° | 65.0° |
| N01 | C06 | C05 | H05 | 180.0° | 179.7° |
| C05 | C06 | N01 | C02 | 0.4° | 0.3° |
| C06 | C05 | C04 | C03 | 0.2° | 0.6° |
| C06 | C05 | C04 | H05 | 180.0° | 179.7° |
| C06 | C05 | C04 | C07 | 179.7° | 179.7° |
| C05 | C06 | C08 | H081 | 8.6° | 4.7° |
| C05 | C06 | C08 | H082 | 111.6° | 115.3° |
| N01 | C02 | N02 | C03 | 179.3° | 180.0° |
| N01 | C02 | C03 | C04 | 0.3° | 0.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.0° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.7° | 180.0° |
| N02 | C02 | C03 | C04 | 179.7° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| N02 | C02 | C03 | H03 | 0.3° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.3° |
| C02 | C03 | C04 | C07 | 179.6° | 180.0° |
| C03 | C02 | N02 | H021 | 179.3° | 180.0° |
| C03 | C02 | N02 | H022 | 59.3° | 0.0° |
| C03 | C04 | C05 | C07 | 179.6° | 179.7° |
| C03 | C04 | C05 | H05 | 179.8° | 179.7° |
| C03 | C04 | C07 | H071 | 90.2° | 90.0° |
| C03 | C04 | C07 | H072 | 149.8° | 150.0° |
| C03 | C04 | C07 | H073 | 29.8° | 30.0° |
| C05 | C04 | C03 | H03 | 180.0° | 179.8° |
| C05 | C04 | C07 | H071 | 90.3° | 89.7° |
| C05 | C04 | C07 | H072 | 29.8° | 30.3° |
| C05 | C04 | C07 | H073 | 149.8° | 150.2° |
| C07 | C04 | C05 | H05 | 0.3° | 0.0° |
| C07 | C04 | C03 | H03 | 0.4° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H201 | C20 | C17 | H17 | 144.9° | 65.0° |
| H202 | C20 | C17 | H17 | 96.4° | 175.0° |
| H17 | C17 | C18 | H181 | 80.0° | 65.0° |
| H17 | C17 | C18 | H182 | 161.9° | 174.9° |
| H181 | C18 | N19 | H191 | 59.1° | 63.9° |
| H181 | C18 | N19 | H192 | 179.1° | 60.0° |
| H182 | C18 | N19 | H191 | 59.0° | 176.1° |
| H182 | C18 | N19 | H192 | 61.0° | 60.1° |
| H15 | C15 | C14 | H14 | 0.6° | 0.1° |
| H14 | C14 | C13 | H13 | 0.7° | 0.1° |
| H091 | C09 | C08 | H081 | 130.6° | 180.0° |
| H091 | C09 | C08 | H082 | 109.3° | 60.0° |
| H092 | C09 | C08 | H081 | 11.3° | 60.0° |
| H092 | C09 | C08 | H082 | 131.5° | 180.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
