3IP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.39Å | 1.40Å | |
| N1 | H1N1 | sing | 0.97Å | 1.02Å | |
| N1 | H1N2 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | sing | 1.36Å | 1.38Å | |
| O8 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H9C1 | sing | 1.09Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H1N1 | 119.2° | 120.0° |
| C2 | N1 | H1N2 | 120.7° | 120.0° |
| N1 | C2 | N3 | 119.2° | 119.7° |
| N1 | C2 | C7 | 120.7° | 119.7° |
| H1N1 | N1 | H1N2 | 120.1° | 120.0° |
| N3 | C2 | C7 | 120.1° | 120.5° |
| C2 | N3 | C4 | 122.4° | 121.7° |
| C2 | C7 | C6 | 118.7° | 119.0° |
| C2 | C7 | O8 | 117.7° | 120.5° |
| N3 | C4 | C5 | 121.1° | 121.0° |
| N3 | C4 | H4 | 119.5° | 119.5° |
| C5 | C4 | H4 | 119.4° | 119.5° |
| C4 | C5 | C6 | 118.9° | 119.3° |
| C4 | C5 | H5 | 120.6° | 120.3° |
| C6 | C5 | H5 | 120.5° | 120.4° |
| C5 | C6 | C7 | 118.7° | 118.5° |
| C5 | C6 | H6 | 120.6° | 120.7° |
| C7 | C6 | H6 | 120.7° | 120.8° |
| C6 | C7 | O8 | 123.5° | 120.5° |
| C7 | O8 | C9 | 120.4° | 106.8° |
| O8 | C9 | C10 | 108.6° | 109.5° |
| O8 | C9 | H9C1 | 112.5° | 109.5° |
| O8 | C9 | H9C2 | 112.5° | 109.5° |
| C10 | C9 | H9C1 | 112.6° | 109.5° |
| C10 | C9 | H9C2 | 112.6° | 109.5° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | C15 | 121.1° | 120.0° |
| H9C1 | C9 | H9C2 | 97.9° | 109.4° |
| C11 | C10 | C15 | 118.1° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C15 | C14 | 120.9° | 120.0° |
| C10 | C15 | H15 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 118.8° | 120.0° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | H15 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H1N1 | H1N2 | 179.7° | 179.7° |
| N1 | C2 | N3 | C7 | 179.8° | 179.7° |
| N1 | C2 | N3 | C4 | 179.8° | 179.9° |
| N1 | C2 | C7 | C6 | 179.8° | 179.8° |
| N1 | C2 | C7 | O8 | 0.0° | 0.3° |
| H1N1 | N1 | C2 | N3 | 180.0° | 0.0° |
| H1N1 | N1 | C2 | C7 | 0.2° | 179.7° |
| H1N2 | N1 | C2 | N3 | 0.2° | 179.7° |
| H1N2 | N1 | C2 | C7 | 180.0° | 0.6° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| C2 | N3 | C4 | H4 | 179.9° | 180.0° |
| N3 | C2 | C7 | C6 | 0.1° | 0.5° |
| N3 | C2 | C7 | O8 | 179.8° | 180.0° |
| C7 | C2 | N3 | C4 | 0.0° | 0.2° |
| C2 | C7 | C6 | C5 | 0.0° | 0.5° |
| C2 | C7 | C6 | O8 | 179.8° | 179.5° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C2 | C7 | O8 | C9 | 149.1° | 179.5° |
| N3 | C4 | C5 | H4 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| N3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | O8 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | O8 | C9 | 30.7° | 0.0° |
| H6 | C6 | C7 | O8 | 0.2° | 0.2° |
| C7 | O8 | C9 | C10 | 156.3° | 180.0° |
| C7 | O8 | C9 | H9C1 | 78.5° | 60.0° |
| C7 | O8 | C9 | H9C2 | 31.0° | 60.0° |
| O8 | C9 | C10 | H9C1 | 125.2° | 120.0° |
| O8 | C9 | C10 | H9C2 | 125.2° | 120.1° |
| O8 | C9 | H9C1 | H9C2 | 118.4° | 120.1° |
| O8 | C9 | C10 | C11 | 85.9° | 90.0° |
| O8 | C9 | C10 | C15 | 93.6° | 90.3° |
| C10 | C9 | H9C1 | H9C2 | 118.5° | 120.0° |
| C9 | C10 | C11 | C15 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 179.6° | 179.8° |
| C9 | C10 | C15 | H15 | 0.4° | 0.2° |
| H9C1 | C9 | C10 | C11 | 39.4° | 30.0° |
| H9C1 | C9 | C10 | C15 | 141.2° | 149.7° |
| H9C2 | C9 | C10 | C11 | 148.9° | 150.0° |
| H9C2 | C9 | C10 | C15 | 31.6° | 29.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.4° |
| C11 | C10 | C15 | H15 | 179.9° | 179.9° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | H14 | 179.9° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
