04Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C9 | sing | 1.47Å | 1.50Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| C9 | C16 | sing | 1.51Å | 1.49Å | |
| C10 | C | sing | 1.51Å | 1.52Å | |
| C16 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C21 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N | C10 | 116.4° | 111.1° |
| N | C9 | C16 | 109.3° | 109.5° |
| N | C9 | H91C | 109.5° | 109.4° |
| N | C9 | H92C | 109.5° | 109.5° |
| C9 | N | H | 107.7° | 111.0° |
| N | C10 | C | 107.3° | 109.5° |
| N | C10 | H101 | 110.0° | 109.5° |
| N | C10 | H102 | 110.0° | 109.5° |
| C10 | N | H | 107.7° | 111.0° |
| C9 | C16 | C21 | 120.0° | 120.0° |
| C9 | C16 | C22 | 119.0° | 120.0° |
| C16 | C9 | H91C | 109.5° | 109.5° |
| C16 | C9 | H92C | 109.5° | 109.5° |
| C10 | C | OXT | 112.6° | 120.0° |
| C10 | C | O | 128.5° | 120.0° |
| C | C10 | H101 | 110.0° | 109.4° |
| C | C10 | H102 | 110.0° | 109.5° |
| C21 | C16 | C22 | 121.0° | 120.0° |
| C16 | C21 | C28 | 120.4° | 120.0° |
| C16 | C21 | H21 | 119.8° | 120.0° |
| C16 | C22 | C29 | 118.8° | 120.0° |
| C16 | C22 | H22 | 120.6° | 119.9° |
| OXT | C | O | 118.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C21 | C28 | C34 | 118.9° | 120.0° |
| C28 | C21 | H21 | 119.8° | 120.0° |
| C21 | C28 | H28 | 120.5° | 120.0° |
| C22 | C29 | C34 | 121.1° | 120.0° |
| C29 | C22 | H22 | 120.6° | 120.1° |
| C22 | C29 | H29 | 119.5° | 120.0° |
| C28 | C34 | C29 | 119.8° | 120.0° |
| C34 | C28 | H28 | 120.6° | 120.0° |
| C28 | C34 | H34 | 120.1° | 120.0° |
| C34 | C29 | H29 | 119.4° | 120.0° |
| C29 | C34 | H34 | 120.1° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N | C10 | H | 121.0° | 124.0° |
| N | C9 | C16 | H91C | 120.0° | 120.0° |
| N | C9 | C16 | H92C | 120.0° | 120.1° |
| C9 | N | C10 | C | 77.6° | 179.9° |
| N | C9 | C16 | C21 | 56.4° | 90.0° |
| N | C9 | C16 | C22 | 122.4° | 90.3° |
| N | C9 | H91C | H92C | 120.1° | 120.0° |
| C9 | N | C10 | H101 | 162.7° | 60.0° |
| C9 | N | C10 | H102 | 42.0° | 60.0° |
| C10 | N | C9 | C16 | 58.1° | 180.0° |
| N | C10 | C | H101 | 119.7° | 120.0° |
| N | C10 | C | H102 | 119.6° | 120.1° |
| N | C10 | C | OXT | 154.8° | 180.0° |
| N | C10 | C | O | 23.9° | 0.0° |
| C10 | N | C9 | H91C | 178.0° | 60.0° |
| C10 | N | C9 | H92C | 61.9° | 59.9° |
| N | C10 | H101 | H102 | 121.0° | 120.0° |
| C9 | C16 | C21 | C22 | 178.7° | 179.7° |
| C9 | C16 | C21 | C28 | 178.4° | 180.0° |
| C9 | C16 | C22 | C29 | 178.5° | 180.0° |
| C16 | C9 | H91C | H92C | 120.1° | 120.0° |
| C9 | C16 | C21 | H21 | 1.6° | 0.0° |
| C9 | C16 | C22 | H22 | 1.5° | 0.0° |
| C16 | C9 | N | H | 179.0° | 56.0° |
| C10 | C | OXT | O | 178.9° | 180.0° |
| C | C10 | H101 | H102 | 121.0° | 120.0° |
| C10 | C | OXT | HXT | 178.9° | 179.9° |
| C | C10 | N | H | 43.4° | 56.0° |
| C16 | C21 | C28 | H21 | 180.0° | 179.9° |
| C21 | C16 | C22 | C29 | 0.2° | 0.3° |
| C16 | C21 | C28 | C34 | 0.1° | 0.1° |
| C21 | C16 | C9 | H91C | 63.6° | 30.0° |
| C21 | C16 | C9 | H92C | 176.4° | 150.0° |
| C21 | C16 | C22 | H22 | 179.8° | 179.7° |
| C16 | C21 | C28 | H28 | 179.8° | 179.9° |
| C22 | C16 | C21 | C28 | 0.3° | 0.3° |
| C16 | C22 | C29 | H22 | 180.0° | 180.0° |
| C16 | C22 | C29 | C34 | 0.1° | 0.1° |
| C22 | C16 | C9 | H91C | 117.7° | 149.7° |
| C22 | C16 | C9 | H92C | 2.4° | 29.8° |
| C22 | C16 | C21 | H21 | 179.7° | 179.8° |
| C16 | C22 | C29 | H29 | 179.9° | 180.0° |
| OXT | C | C10 | H101 | 85.5° | 60.0° |
| OXT | C | C10 | H102 | 35.2° | 59.9° |
| O | C | C10 | H101 | 95.8° | 120.1° |
| O | C | C10 | H102 | 143.6° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C21 | C28 | C34 | H28 | 180.0° | 180.0° |
| C21 | C28 | C34 | C29 | 0.2° | 0.2° |
| C21 | C28 | C34 | H34 | 179.8° | 180.0° |
| C22 | C29 | C34 | C28 | 0.3° | 0.2° |
| C22 | C29 | C34 | H29 | 180.0° | 179.9° |
| C22 | C29 | C34 | H34 | 179.7° | 180.0° |
| C28 | C34 | C29 | H34 | 180.0° | 179.8° |
| C34 | C28 | C21 | H21 | 179.9° | 180.0° |
| C28 | C34 | C29 | H29 | 179.7° | 179.7° |
| C34 | C29 | C22 | H22 | 179.9° | 179.9° |
| C29 | C34 | C28 | H28 | 179.9° | 179.8° |
| H91C | C9 | N | H | 61.0° | 64.1° |
| H92C | C9 | N | H | 59.1° | 176.0° |
| H101 | C10 | N | H | 76.3° | 176.0° |
| H102 | C10 | N | H | 163.0° | 64.1° |
| H21 | C21 | C28 | H28 | 0.1° | 0.0° |
| H22 | C22 | C29 | H29 | 0.1° | 0.0° |
| H28 | C28 | C34 | H34 | 0.1° | 0.0° |
| H29 | C29 | C34 | H34 | 0.3° | 0.1° |
