Q9G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.33Å | 1.39Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.37Å | Aromatic |
| C02 | C03 | doub | 1.41Å | 1.40Å | Aromatic |
| C02 | N12 | sing | 1.37Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.46Å | Aromatic |
| C03 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.35Å | Aromatic |
| C04 | C08 | sing | 1.50Å | 1.50Å | |
| C05 | C06 | sing | 1.40Å | 1.49Å | Aromatic |
| C05 | C11 | sing | 1.50Å | 1.50Å | |
| C06 | C07 | sing | 1.48Å | 1.49Å | Aromatic |
| C07 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.49Å | |
| C09 | C10 | sing | 1.53Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| N12 | N13 | sing | 1.40Å | 1.33Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.43Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.34Å | |
| C17 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 113.4° | 121.2° |
| N01 | C02 | C03 | 128.5° | 119.8° |
| N01 | C02 | N12 | 125.1° | 133.5° |
| N01 | C06 | C05 | 123.2° | 121.8° |
| N01 | C06 | C07 | 118.2° | 119.1° |
| C03 | C02 | N12 | 106.4° | 106.7° |
| C02 | C03 | C04 | 115.7° | 119.8° |
| C02 | C03 | C14 | 103.2° | 106.5° |
| C02 | N12 | N13 | 114.1° | 109.3° |
| C02 | N12 | H12 | 122.9° | 125.4° |
| C04 | C03 | C14 | 141.1° | 133.8° |
| C03 | C04 | C05 | 119.6° | 118.3° |
| C03 | C04 | C08 | 120.1° | 118.7° |
| C03 | C14 | N13 | 112.4° | 107.5° |
| C03 | C14 | N15 | 126.6° | 126.2° |
| C05 | C04 | C08 | 120.4° | 123.0° |
| C04 | C05 | C06 | 119.6° | 119.2° |
| C04 | C05 | C11 | 121.2° | 122.6° |
| C04 | C08 | C09 | 112.0° | 110.6° |
| C04 | C08 | H081 | 108.6° | 109.2° |
| C04 | C08 | H082 | 108.1° | 109.2° |
| C06 | C05 | C11 | 119.2° | 118.2° |
| C05 | C06 | C07 | 118.6° | 119.1° |
| C05 | C11 | C10 | 115.4° | 110.6° |
| C05 | C11 | H111 | 107.5° | 109.3° |
| C05 | C11 | H112 | 106.2° | 109.3° |
| C06 | C07 | C16 | 119.2° | 120.1° |
| C06 | C07 | C21 | 121.8° | 120.1° |
| C16 | C07 | C21 | 119.0° | 119.8° |
| C07 | C16 | C17 | 121.0° | 119.9° |
| C07 | C16 | H16 | 119.5° | 120.1° |
| C07 | C21 | C20 | 119.2° | 119.9° |
| C07 | C21 | C22 | 119.8° | 120.0° |
| C08 | C09 | C10 | 109.2° | 108.4° |
| C09 | C08 | H081 | 108.6° | 109.3° |
| C09 | C08 | H082 | 108.0° | 109.2° |
| C08 | C09 | H091 | 109.5° | 109.7° |
| C08 | C09 | H092 | 109.6° | 109.7° |
| C09 | C10 | C11 | 110.9° | 108.4° |
| C10 | C09 | H091 | 109.6° | 109.7° |
| C10 | C09 | H092 | 109.6° | 109.6° |
| C09 | C10 | H101 | 109.0° | 109.6° |
| C09 | C10 | H102 | 108.7° | 109.7° |
| C10 | C11 | H111 | 107.6° | 109.2° |
| C10 | C11 | H112 | 106.2° | 109.2° |
| C11 | C10 | H101 | 109.0° | 109.7° |
| C11 | C10 | H102 | 108.7° | 109.7° |
| N12 | N13 | C14 | 103.9° | 110.1° |
| N13 | N12 | H12 | 122.9° | 125.3° |
| N13 | C14 | N15 | 121.0° | 126.3° |
| C14 | N15 | H151 | 109.5° | 120.1° |
| C14 | N15 | H152 | 109.4° | 120.0° |
| C16 | C17 | F18 | 118.4° | 120.0° |
| C16 | C17 | C19 | 120.7° | 120.1° |
| C17 | C16 | H16 | 119.5° | 120.1° |
| F18 | C17 | C19 | 120.9° | 120.0° |
| C17 | C19 | C20 | 119.5° | 120.2° |
| C17 | C19 | H19 | 120.3° | 119.9° |
| C19 | C20 | C21 | 120.7° | 120.1° |
| C20 | C19 | H19 | 120.3° | 119.9° |
| C19 | C20 | H20 | 119.7° | 119.9° |
| C20 | C21 | C22 | 121.1° | 120.0° |
| C21 | C20 | H20 | 119.7° | 119.9° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| H081 | C08 | H082 | 111.5° | 109.2° |
| H111 | C11 | H112 | 114.2° | 109.2° |
| H091 | C09 | H092 | 109.2° | 109.7° |
| H101 | C10 | H102 | 110.5° | 109.7° |
| H151 | N15 | H152 | 109.5° | 119.9° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N12 | 179.3° | 180.0° |
| N01 | C02 | C03 | C04 | 0.4° | 0.0° |
| N01 | C02 | C03 | C14 | 179.7° | 180.0° |
| C02 | N01 | C06 | C05 | 0.8° | 0.0° |
| C02 | N01 | C06 | C07 | 179.8° | 180.0° |
| N01 | C02 | N12 | N13 | 180.0° | 180.0° |
| N01 | C02 | N12 | H12 | 0.0° | 0.1° |
| C06 | N01 | C02 | C03 | 0.5° | 0.1° |
| C06 | N01 | C02 | N12 | 179.7° | 179.8° |
| N01 | C06 | C05 | C04 | 0.9° | 0.4° |
| N01 | C06 | C05 | C07 | 179.0° | 180.0° |
| N01 | C06 | C05 | C11 | 179.6° | 179.4° |
| N01 | C06 | C07 | C16 | 91.7° | 123.1° |
| N01 | C06 | C07 | C21 | 87.0° | 56.6° |
| C02 | C03 | C04 | C14 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.3° |
| C02 | C03 | C04 | C08 | 179.8° | 179.3° |
| C03 | C02 | N12 | N13 | 0.7° | 0.0° |
| C02 | C03 | C14 | N13 | 0.0° | 0.0° |
| C02 | C03 | C14 | N15 | 179.9° | 180.0° |
| C03 | C02 | N12 | H12 | 179.3° | 179.9° |
| N12 | C02 | C03 | C04 | 179.6° | 180.0° |
| N12 | C02 | C03 | C14 | 0.4° | 0.0° |
| C02 | N12 | N13 | H12 | 180.0° | 179.9° |
| C02 | N12 | N13 | C14 | 0.7° | 0.0° |
| C03 | C04 | C05 | C08 | 179.4° | 179.7° |
| C03 | C04 | C05 | C06 | 0.7° | 0.5° |
| C03 | C04 | C05 | C11 | 179.9° | 179.2° |
| C03 | C04 | C08 | C09 | 154.8° | 162.5° |
| C04 | C03 | C14 | N13 | 180.0° | 180.0° |
| C04 | C03 | C14 | N15 | 0.1° | 0.0° |
| C03 | C04 | C08 | H081 | 85.2° | 77.1° |
| C03 | C04 | C08 | H082 | 35.9° | 42.2° |
| C14 | C03 | C04 | C05 | 179.6° | 179.7° |
| C14 | C03 | C04 | C08 | 0.2° | 0.6° |
| C03 | C14 | N13 | N12 | 0.4° | 0.0° |
| C03 | C14 | N13 | N15 | 179.9° | 180.0° |
| C03 | C14 | N15 | H151 | 81.9° | 0.0° |
| C03 | C14 | N15 | H152 | 158.1° | 180.0° |
| C04 | C05 | C06 | C11 | 179.5° | 179.7° |
| C04 | C05 | C06 | C07 | 179.9° | 179.7° |
| C05 | C04 | C08 | C09 | 24.5° | 17.8° |
| C04 | C05 | C11 | C10 | 6.2° | 18.1° |
| C05 | C04 | C08 | H081 | 95.5° | 102.5° |
| C05 | C04 | C08 | H082 | 143.4° | 138.1° |
| C04 | C05 | C11 | H111 | 113.8° | 102.2° |
| C04 | C05 | C11 | H112 | 123.6° | 138.4° |
| C08 | C04 | C05 | C06 | 180.0° | 179.2° |
| C08 | C04 | C05 | C11 | 0.5° | 1.1° |
| C04 | C08 | C09 | H081 | 120.0° | 120.3° |
| C04 | C08 | C09 | H082 | 118.9° | 120.3° |
| C04 | C08 | C09 | C10 | 55.7° | 50.7° |
| C04 | C08 | H081 | H082 | 119.0° | 119.4° |
| C04 | C08 | C09 | H091 | 175.7° | 170.4° |
| C04 | C08 | C09 | H092 | 64.5° | 69.0° |
| C05 | C06 | C07 | C16 | 87.4° | 56.9° |
| C05 | C06 | C07 | C21 | 93.9° | 123.5° |
| C06 | C05 | C11 | C10 | 173.3° | 162.2° |
| C06 | C05 | C11 | H111 | 66.7° | 77.5° |
| C06 | C05 | C11 | H112 | 55.9° | 41.9° |
| C11 | C05 | C06 | C07 | 0.6° | 0.6° |
| C05 | C11 | C10 | C09 | 37.7° | 50.9° |
| C05 | C11 | C10 | H111 | 120.0° | 120.3° |
| C05 | C11 | C10 | H112 | 117.4° | 120.4° |
| C05 | C11 | H111 | H112 | 117.6° | 119.5° |
| C05 | C11 | C10 | H101 | 82.3° | 68.7° |
| C05 | C11 | C10 | H102 | 157.1° | 170.7° |
| C06 | C07 | C16 | C21 | 178.7° | 179.7° |
| C06 | C07 | C16 | C17 | 179.8° | 180.0° |
| C06 | C07 | C21 | C20 | 179.2° | 179.8° |
| C06 | C07 | C21 | C22 | 0.7° | 0.1° |
| C06 | C07 | C16 | H16 | 0.2° | 0.0° |
| C07 | C16 | C17 | H16 | 180.0° | 180.0° |
| C07 | C16 | C17 | F18 | 179.0° | 180.0° |
| C07 | C16 | C17 | C19 | 0.8° | 0.1° |
| C16 | C07 | C21 | C20 | 0.5° | 0.5° |
| C16 | C07 | C21 | C22 | 179.4° | 179.7° |
| C21 | C07 | C16 | C17 | 1.0° | 0.3° |
| C07 | C21 | C20 | C19 | 0.2° | 0.5° |
| C07 | C21 | C20 | C22 | 179.9° | 179.7° |
| C21 | C07 | C16 | H16 | 179.0° | 179.7° |
| C07 | C21 | C20 | H20 | 179.8° | 179.8° |
| C07 | C21 | C22 | H221 | 34.7° | 84.3° |
| C07 | C21 | C22 | H222 | 85.3° | 155.7° |
| C07 | C21 | C22 | H223 | 154.7° | 35.7° |
| C08 | C09 | C10 | H091 | 120.0° | 119.7° |
| C08 | C09 | C10 | H092 | 120.1° | 119.7° |
| C08 | C09 | C10 | C11 | 62.6° | 69.2° |
| C09 | C08 | H081 | H082 | 118.9° | 119.4° |
| C08 | C09 | H091 | H092 | 120.1° | 120.6° |
| C08 | C09 | C10 | H101 | 57.4° | 50.5° |
| C08 | C09 | C10 | H102 | 177.9° | 171.1° |
| C09 | C10 | C11 | H101 | 120.0° | 119.7° |
| C09 | C10 | C11 | H102 | 119.4° | 119.8° |
| C10 | C09 | C08 | H081 | 64.3° | 69.7° |
| C10 | C09 | C08 | H082 | 174.6° | 170.9° |
| C09 | C10 | C11 | H111 | 82.3° | 69.4° |
| C09 | C10 | C11 | H112 | 155.0° | 171.3° |
| C10 | C09 | H091 | H092 | 120.1° | 120.5° |
| C09 | C10 | H101 | H102 | 119.4° | 120.6° |
| C10 | C11 | H111 | H112 | 117.6° | 119.4° |
| C11 | C10 | C09 | H091 | 177.4° | 171.1° |
| C11 | C10 | C09 | H092 | 57.5° | 50.6° |
| C11 | C10 | H101 | H102 | 119.4° | 120.5° |
| N12 | N13 | C14 | N15 | 179.5° | 180.0° |
| C14 | N13 | N12 | H12 | 179.3° | 179.9° |
| N13 | C14 | N15 | H151 | 98.1° | 180.0° |
| N13 | C14 | N15 | H152 | 21.8° | 0.0° |
| C14 | N15 | H151 | H152 | 120.0° | 180.0° |
| C16 | C17 | F18 | C19 | 179.8° | 179.9° |
| C16 | C17 | C19 | C20 | 0.0° | 0.1° |
| C16 | C17 | C19 | H19 | 180.0° | 180.0° |
| F18 | C17 | C19 | C20 | 179.8° | 180.0° |
| F18 | C17 | C16 | H16 | 1.0° | 0.0° |
| F18 | C17 | C19 | H19 | 0.2° | 0.1° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C17 | C19 | C20 | C21 | 0.4° | 0.3° |
| C19 | C17 | C16 | H16 | 179.2° | 179.9° |
| C17 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C21 | C20 | C19 | H19 | 179.6° | 179.8° |
| C20 | C21 | C22 | H221 | 145.2° | 95.4° |
| C20 | C21 | C22 | H222 | 94.8° | 24.6° |
| C20 | C21 | C22 | H223 | 25.2° | 144.6° |
| C22 | C21 | C20 | H20 | 0.1° | 0.1° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 120.0° |
| C21 | C22 | H222 | H223 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 55.7° | 50.1° |
| H081 | C08 | C09 | H092 | 175.6° | 170.6° |
| H082 | C08 | C09 | H091 | 65.4° | 69.3° |
| H082 | C08 | C09 | H092 | 54.5° | 51.3° |
| H111 | C11 | C10 | H101 | 157.7° | 171.0° |
| H111 | C11 | C10 | H102 | 37.1° | 50.4° |
| H112 | C11 | C10 | H101 | 35.0° | 51.6° |
| H112 | C11 | C10 | H102 | 85.5° | 68.9° |
| H091 | C09 | C10 | H101 | 62.6° | 69.2° |
| H091 | C09 | C10 | H102 | 58.0° | 51.3° |
| H092 | C09 | C10 | H101 | 177.5° | 170.2° |
| H092 | C09 | C10 | H102 | 61.9° | 69.2° |
| H19 | C19 | C20 | H20 | 0.5° | 0.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
