7S9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C13 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | N19 | sing | 1.47Å | 1.46Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N19 | C21 | sing | 1.47Å | 1.47Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 119.6° | 120.8° |
| C07 | C04 | C03 | 121.3° | 120.7° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.4° |
| C05 | C06 | N01 | 120.5° | 120.9° |
| C05 | C06 | C08 | 117.9° | 119.6° |
| C06 | C05 | C04 | 119.8° | 119.3° |
| C06 | C05 | H05 | 120.1° | 120.3° |
| N01 | C06 | C08 | 121.5° | 119.6° |
| C06 | N01 | C02 | 120.9° | 121.6° |
| C06 | C08 | C09 | 117.9° | 109.5° |
| C06 | C08 | H081 | 107.3° | 109.4° |
| C06 | C08 | H082 | 107.3° | 109.5° |
| C05 | C04 | C03 | 119.0° | 118.5° |
| C04 | C05 | H05 | 120.1° | 120.4° |
| C04 | C03 | C02 | 119.5° | 119.1° |
| C04 | C03 | H03 | 120.3° | 120.5° |
| C03 | C02 | N02 | 121.4° | 119.7° |
| C03 | C02 | N01 | 120.1° | 120.6° |
| C02 | C03 | H03 | 120.2° | 120.4° |
| N02 | C02 | N01 | 118.4° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.4° | 120.0° |
| C08 | C09 | C13 | 100.3° | 109.5° |
| C09 | C08 | H081 | 107.3° | 109.4° |
| C09 | C08 | H082 | 107.3° | 109.5° |
| C08 | C09 | H091 | 111.7° | 109.4° |
| C08 | C09 | H092 | 111.7° | 109.5° |
| C09 | C13 | C14 | 126.2° | 120.4° |
| C09 | C13 | C12 | 114.4° | 120.4° |
| C13 | C09 | H091 | 111.7° | 109.4° |
| C13 | C09 | H092 | 111.7° | 109.5° |
| C15 | C16 | N11 | 124.0° | 120.8° |
| C16 | C15 | C14 | 117.5° | 119.2° |
| C16 | C15 | C17 | 113.1° | 120.4° |
| C15 | C16 | H16 | 118.0° | 119.6° |
| C16 | N11 | C12 | 120.1° | 121.7° |
| N11 | C16 | H16 | 118.0° | 119.6° |
| C14 | C15 | C17 | 129.4° | 120.4° |
| C15 | C14 | C13 | 118.5° | 118.4° |
| C15 | C14 | H14 | 120.8° | 120.7° |
| C15 | C17 | C18 | 100.6° | 109.5° |
| C15 | C17 | H171 | 111.6° | 109.5° |
| C15 | C17 | H172 | 111.6° | 109.5° |
| C14 | C13 | C12 | 119.4° | 119.2° |
| C13 | C14 | H14 | 120.8° | 120.9° |
| C13 | C12 | N11 | 120.6° | 120.8° |
| C13 | C12 | H12 | 119.7° | 119.6° |
| N11 | C12 | H12 | 119.7° | 119.6° |
| C17 | C18 | N19 | 119.5° | 109.5° |
| C18 | C17 | H171 | 111.7° | 109.5° |
| C18 | C17 | H172 | 111.6° | 109.5° |
| C17 | C18 | H181 | 106.9° | 109.4° |
| C17 | C18 | H182 | 106.9° | 109.5° |
| C18 | N19 | C20 | 109.1° | 111.0° |
| C18 | N19 | C21 | 106.4° | 111.0° |
| N19 | C18 | H181 | 106.9° | 109.5° |
| N19 | C18 | H182 | 106.9° | 109.5° |
| C20 | N19 | C21 | 105.9° | 111.0° |
| N19 | C20 | H201 | 109.5° | 109.4° |
| N19 | C20 | H202 | 109.5° | 109.5° |
| N19 | C20 | H203 | 109.5° | 109.5° |
| N19 | C21 | H211 | 109.5° | 109.5° |
| N19 | C21 | H212 | 109.5° | 109.4° |
| N19 | C21 | H213 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C07 | C04 | C05 | C03 | 179.6° | 180.0° |
| C07 | C04 | C03 | C02 | 180.0° | 180.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.1° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 119.9° |
| C07 | C04 | C05 | H05 | 0.6° | 0.0° |
| C07 | C04 | C03 | H03 | 0.0° | 0.0° |
| C05 | C06 | N01 | C08 | 177.7° | 179.8° |
| C06 | C05 | C04 | H05 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | C06 | N01 | C02 | 1.1° | 0.0° |
| C05 | C06 | C08 | C09 | 127.4° | 125.0° |
| C05 | C06 | C08 | H081 | 111.4° | 115.0° |
| C05 | C06 | C08 | H082 | 6.1° | 5.0° |
| N01 | C06 | C05 | C04 | 1.0° | 0.0° |
| C06 | N01 | C02 | C03 | 0.4° | 0.0° |
| C06 | N01 | C02 | N02 | 179.3° | 179.9° |
| N01 | C06 | C08 | C09 | 54.9° | 55.2° |
| N01 | C06 | C05 | H05 | 179.0° | 179.9° |
| N01 | C06 | C08 | H081 | 66.3° | 64.7° |
| N01 | C06 | C08 | H082 | 176.1° | 175.2° |
| C08 | C06 | C05 | C04 | 178.8° | 179.7° |
| C08 | C06 | N01 | C02 | 178.8° | 179.7° |
| C06 | C08 | C09 | H081 | 121.2° | 119.9° |
| C06 | C08 | C09 | H082 | 121.2° | 120.0° |
| C06 | C08 | C09 | C13 | 170.2° | 180.0° |
| C08 | C06 | C05 | H05 | 1.3° | 0.3° |
| C06 | C08 | H081 | H082 | 116.2° | 120.0° |
| C06 | C08 | C09 | H091 | 51.7° | 60.1° |
| C06 | C08 | C09 | H092 | 71.3° | 59.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C07 | H071 | 90.2° | 90.0° |
| C05 | C04 | C07 | H072 | 149.8° | 150.0° |
| C05 | C04 | C07 | H073 | 29.8° | 30.0° |
| C05 | C04 | C03 | H03 | 179.6° | 180.0° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | N02 | 180.0° | 179.9° |
| C04 | C03 | C02 | N01 | 0.4° | 0.1° |
| C03 | C04 | C07 | H071 | 90.2° | 90.0° |
| C03 | C04 | C07 | H072 | 29.8° | 30.1° |
| C03 | C04 | C07 | H073 | 149.8° | 150.0° |
| C03 | C04 | C05 | H05 | 179.8° | 180.0° |
| C03 | C02 | N02 | N01 | 179.7° | 179.9° |
| C03 | C02 | N02 | H021 | 179.7° | 0.1° |
| C03 | C02 | N02 | H022 | 59.7° | 179.9° |
| N02 | C02 | C03 | H03 | 0.0° | 0.1° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N01 | C02 | C03 | H03 | 179.7° | 180.0° |
| N01 | C02 | N02 | H021 | 0.0° | 180.0° |
| N01 | C02 | N02 | H022 | 120.0° | 0.0° |
| C08 | C09 | C13 | H091 | 118.5° | 119.9° |
| C08 | C09 | C13 | H092 | 118.5° | 120.0° |
| C08 | C09 | C13 | C14 | 123.2° | 89.9° |
| C08 | C09 | C13 | C12 | 55.2° | 90.1° |
| C09 | C08 | H081 | H082 | 116.2° | 120.0° |
| C08 | C09 | H091 | H092 | 124.2° | 120.0° |
| C09 | C13 | C14 | C15 | 178.9° | 180.0° |
| C09 | C13 | C14 | C12 | 178.3° | 180.0° |
| C09 | C13 | C12 | N11 | 179.1° | 180.0° |
| C13 | C09 | C08 | H081 | 68.6° | 60.1° |
| C13 | C09 | C08 | H082 | 49.0° | 60.0° |
| C13 | C09 | H091 | H092 | 124.3° | 120.0° |
| C09 | C13 | C14 | H14 | 1.2° | 0.0° |
| C09 | C13 | C12 | H12 | 0.9° | 0.0° |
| C15 | C16 | N11 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | C17 | 178.1° | 179.9° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C16 | N11 | C12 | 1.2° | 0.0° |
| C16 | C15 | C17 | C18 | 32.1° | 90.0° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C16 | C15 | C17 | H171 | 86.5° | 150.0° |
| C16 | C15 | C17 | H172 | 150.6° | 30.0° |
| N11 | C16 | C15 | C14 | 1.2° | 0.0° |
| N11 | C16 | C15 | C17 | 179.6° | 179.9° |
| C16 | N11 | C12 | C13 | 0.9° | 0.0° |
| C16 | N11 | C12 | H12 | 179.1° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | C17 | C18 | 146.0° | 90.0° |
| C14 | C15 | C16 | H16 | 178.8° | 179.8° |
| C14 | C15 | C17 | H171 | 95.4° | 29.9° |
| C14 | C15 | C17 | H172 | 27.5° | 150.0° |
| C17 | C15 | C14 | C13 | 178.9° | 179.9° |
| C15 | C17 | C18 | H171 | 118.5° | 120.0° |
| C15 | C17 | C18 | H172 | 118.5° | 120.0° |
| C15 | C17 | C18 | N19 | 179.9° | 180.0° |
| C17 | C15 | C16 | H16 | 0.4° | 0.3° |
| C17 | C15 | C14 | H14 | 1.1° | 0.0° |
| C15 | C17 | H171 | H172 | 124.1° | 120.0° |
| C15 | C17 | C18 | H181 | 58.5° | 60.0° |
| C15 | C17 | C18 | H182 | 58.7° | 60.0° |
| C14 | C13 | C12 | N11 | 0.6° | 0.0° |
| C14 | C13 | C09 | H091 | 118.3° | 30.0° |
| C14 | C13 | C09 | H092 | 4.7° | 150.0° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C12 | N11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C09 | H091 | 63.3° | 150.0° |
| C12 | C13 | C09 | H092 | 173.7° | 30.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C12 | N11 | C16 | H16 | 178.7° | 179.8° |
| C17 | C18 | N19 | H181 | 121.4° | 120.0° |
| C17 | C18 | N19 | H182 | 121.4° | 120.0° |
| C17 | C18 | N19 | C20 | 116.3° | 170.0° |
| C17 | C18 | N19 | C21 | 129.8° | 66.1° |
| C18 | C17 | H171 | H172 | 124.1° | 120.0° |
| C17 | C18 | H181 | H182 | 115.4° | 120.0° |
| C18 | N19 | C20 | C21 | 114.2° | 123.9° |
| N19 | C18 | C17 | H171 | 61.6° | 60.0° |
| N19 | C18 | C17 | H172 | 61.4° | 60.0° |
| N19 | C18 | H181 | H182 | 115.5° | 120.0° |
| C18 | N19 | C20 | H201 | 180.0° | 60.0° |
| C18 | N19 | C20 | H202 | 60.0° | 180.0° |
| C18 | N19 | C20 | H203 | 60.0° | 60.0° |
| C18 | N19 | C21 | H211 | 180.0° | 60.0° |
| C18 | N19 | C21 | H212 | 60.0° | 180.0° |
| C18 | N19 | C21 | H213 | 60.0° | 60.0° |
| C20 | N19 | C18 | H181 | 5.1° | 50.0° |
| C20 | N19 | C18 | H182 | 122.3° | 70.0° |
| N19 | C20 | H201 | H202 | 120.0° | 120.0° |
| N19 | C20 | H201 | H203 | 120.0° | 120.0° |
| N19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | N19 | C21 | H211 | 64.0° | 176.0° |
| C20 | N19 | C21 | H212 | 56.0° | 56.1° |
| C20 | N19 | C21 | H213 | 176.0° | 63.9° |
| C21 | N19 | C18 | H181 | 108.8° | 174.0° |
| C21 | N19 | C18 | H182 | 8.4° | 54.0° |
| C21 | N19 | C20 | H201 | 65.8° | 63.9° |
| C21 | N19 | C20 | H202 | 174.2° | 56.1° |
| C21 | N19 | C20 | H203 | 54.2° | 176.1° |
| N19 | C21 | H211 | H212 | 120.0° | 120.0° |
| N19 | C21 | H211 | H213 | 120.0° | 120.0° |
| N19 | C21 | H212 | H213 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 172.9° | 180.0° |
| H081 | C08 | C09 | H092 | 49.9° | 60.0° |
| H082 | C08 | C09 | H091 | 69.5° | 60.0° |
| H082 | C08 | C09 | H092 | 167.5° | 180.0° |
| H171 | C17 | C18 | H181 | 177.0° | 180.0° |
| H171 | C17 | C18 | H182 | 59.9° | 60.0° |
| H172 | C17 | C18 | H181 | 60.1° | 60.0° |
| H172 | C17 | C18 | H182 | 177.2° | 180.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
